Metastable NaYF4 fluorite at high pressures and
high temperatures
Grzechnik-A; Bouvier-P; Crichton-WA; Farina-L; Kohler-J
SOLID-STATE-SCIENCES. JUL 2002; 4 (7) : 895-899
The new polymorph is of the gagarinite-type (P6(3)/m. Z = 1) with partially
ordered cations, the formula being Na1.5Y1.5F6.
Crystal structure of [VOCl2(H2O)(C6H8O2)(2)] from
powder diffraction data
Lasocha-W; Grybos-R
JOURNAL-OF-MOLECULAR-STRUCTURE. NOV 6 2002; 641 (2-3) : 153-157
aquadichlorobis(2-hydroxy-3-methyl-2-cyclopenten-1-one) oxovanadium(IV)-VO6Cl2Cl2H18
was solved by powder diffraction method. Space group C2/c(15),
Ab initio structure solution of the polymer electrolyte
poly(ethylene oxide)(3): LiAsF6
Martin-Litas-I; Andreev-YG; Bruce-PG
CHEMISTRY-OF-MATERIALS. MAY 2002; 14 (5) : 2166-2170
PEO3:LiAsF6 has been determined ab initio from X-ray and neutron powder
diffraction data using a simulated annealing approach in direct crystallographic
space.
Crystal structure and morphology of the NdSr2RuCu2Oy
compound
Vecchione-A; Gombos-M; Pace-S; Marchese-L; Cerrato-G; Tedesco-C; Stephens-PW;
Noce-C
EUROPEAN-PHYSICAL-JOURNAL-B. MAR 2002; 26 (1) : 51-55
NdSr2RuCu2Oy,. The crystal structure of this material has been determined
by a combined high-resolution electron microscopy, selected area electron
diffraction and high-resolution X-ray powder diffraction study.
Synthesis, characterization and structure determination
of two novel layered aluminophosphates templated by 2-methylpiperazine
Tuel-A; Gramlich-V; Baerlocher-C
MICROPOROUS-AND-MESOPOROUS-MATERIALS. NOV 2002; 56 (2) : 119-130
(C5N2H14)(3)(H2O)(10) \ [Al6P8O32(H2O)(2)], P3 (no. 143) and (C5N2H14)(4.5)(H2O)(2.5)
\ [Al9P12O48], P2(1)/c
Tetraaryl biphenyl diamine hole transport materials:
a structural study utilizing both single crystal and high resolution powder
diffraction
Kennedy-AR; Smith-WE; Tackley-DR; David-WIF; Shankland-K; Brown-B; Teat-SJ
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (2) : 168-172
The crystal structure of TPD-4, is derived from high resolution powder
diffraction techniques.
A new anion conductive bismuth-vanadium oxyfluoride
Akopjan-AV; Serov-TV; Dolgikh-VA; Ardaschnikova-EI; Lightfoot-P
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (5) : 1490-1494
Bi2VO5F0.7 , has been determined from powder X-ray and neutron diffraction
data, I4mm,
Structure elucidation of a novel aluminum methylphosphonate,
Al-3(CH3PO3)2 .O.(OH)(3), through a combination of X-ray powder diffraction,
solid-state NMR spectroscopy, and computational energy minimization
Edgar-M; Carter-VJ; Grewal-P; Sawers-LJ; Sastre-E; Tunstall-DP; Cox-PA;
Lightfoot-P; Wright-PA
CHEMISTRY-OF-MATERIALS. AUG 2002; 14 (8) : 3432-3439
Al-3(CH3PO3)(2).O.(OH)(3), direct methods crystallographic programs
tailored to X-ray powder diffraction. Pmnb
Synthesis and structure of fluoride-containing
GeO2 analogues of zeolite double four-ring building units
Villaescusa-LA; Lightfoot-P; Morris-RE
CHEMICAL-COMMUNICATIONS. 2002; (19) : 2220-2221
Double four-membered ring (D4R) anionic building units [Ge8O12(OH)(8)F](-)
have been synthesised hydrothermally and their structures solved from
powder X-ray diffraction.
Structure-property correlations in the new ferroelectric
Bi5PbTi3O14Cl and related layered oxyhalide intergrowth phases
Kusainova-AM; Stefanovich-SY; Irvine-JTS; Lightfoot-P
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (12) : 3413-3418
X-ray mapping in heterocyclic design: VI. X-ray
diffraction study of 3-(isonicotinoyl)-2-oxooxazolo[3,2-a]pyridine and
the product of its hydrolysis
Rybakov-VB; Babaev-EV; Pasichnichenko-KY; Sonneveld-EJ
CRYSTALLOGRAPHY-REPORTS. JAN-FEB 2002; 47 (1) : 69-74
3-(isonicotinoyl)-2-oxooxazolo[3,2-a]pyridine, C13H8N2O3, (1) is determined
by X-ray powder diffraction analysis. Pna2(1). The structure is
solved by the grid search procedure and refined by the Reitveld method
Structure of haloform intercalated C-60 and its
influence on superconductive properties
Dinnebier-RE; Gunnarsson-O; Brumm-H; Koch-E; Stephens-PW; Huq-A; Jansen-M
SCIENCE-. APR 5 2002; 296 (5565) : 109-113
Crystal structure of K-2[C2O6] - First proof of
existence and constitution of a peroxodicarbonate ion
Dinnebier-RE; Vensky-S; Stephens-PW; Jansen-M
ANGEWANDTE-CHEMIE-INTERNATIONAL-EDITION. 2002; 41 (11) : 1922-1924,1817
Reversible dimerization of C-60 molecules in the
crystal structure of the bis(arene)chromium fulleride [Cr(C7H8)](2)C-60
Honnerscheid-A; Dinnebier-R; Jansen-M
ACTA-CRYSTALLOGRAPHICA-SECTION-B-STRUCTURAL-SCIENCE. JUN 2002; 58
Part 3 Special Iss. 2 : 482-488
The structure of the blue luminescent delta-phase
of tris(8-hydroxyquinoline)aluminium(III) (Alq(3))
Colle-M; Dinnebier-RE; Brutting-W
CHEMICAL-COMMUNICATIONS. 2002; (23) : 2908-2909
Quinoline N-oxide dihydrate from powder data
Ivashevskaja-SN; Aleshina-LA; Andreev-VP; Nizhnik-YP; Chernyshev-VV
ACTA-CRYSTALLOGRAPHICA-SECTION-E-STRUCTURE-REPORTS-ONLINE. AUG 2002;
58 Part 8 : o920-o922
The structure of quinoline N-oxide dihydrate, C9H7NO.2H(2)O, has been
determined from X-ray powder diffraction data, using grid search technique
and a bond-restrained Rietveld refinement.
Synthesis and crystal structure of new double
indium phosphates (M3In)-In-I(PO4)(2) (M-I = K and Rb)
Zhizhin-MG; Filaretov-AA; Olenev-AV; Chernyshev-VV; Spiridonov-FM;
Komissarova-LN
CRYSTALLOGRAPHY-REPORTS. SEP-OCT 2002; 47 (5) : 773-782
K3In(PO4)(2) is solved using the Patterson function and refined
by the Rietveld method.
Bis(mu-quinoline N-oxide-kappa O-2 : O)bis[dichloro-copper(II)],
a powder diffraction study
Ivashevskaja-SN; Aleshina-LA; Andreev-VP; Nizhnik-YP; Chernyshev-VV
ACTA-CRYSTALLOGRAPHICA-SECTION-E-STRUCTURE-REPORTS-ONLINE. DEC 2002;
58 Part 12 : M721-M723
The crystal structure of the title compound, [ Cu2Cl4( C9H7NO) (2)],
has been determined from powder diffraction data.
Structure solution of a novel aluminium methylphosphonate
using a new simulated annealing program and powder X-ray diffraction
data
Edgar-M; Carter-VJ; Tunstall-DP; Grewal-P; Favre-Nicolin-V; Cox-PA;
Lightfoot-P; Wright-PA
CHEMICAL-COMMUNICATIONS. 2002; (8) : 808-809
Al-2(CH3PO3)(3), has been solved from laboratory X-ray powder diffraction
data by simulated annealing of five independent structural sub-units.
Solid-state and solution phase reactivity of 10-hydroxy-10,9-boroxophenanthrene:
a model building block for self-assembly processes
Greig-LM; Kariuki-BM; Habershon-S; Spencer-N; Johnston-RL; Harris-KDM;
Philp-D
NEW-JOURNAL-OF-CHEMISTRY. 2002; 26 (6) : 701-710
Structure of compounds E(SnMe3)(4) (E = Si, Ge)
as seen by high-resolution X-ray powder diffraction and solid-state
NMR
Dinnebier-RE; Bernatowicz-P; Helluy-X; Sebald-A; Wunschel-M; Fitch-A;
van-Smaalen-S
ACTA-CRYSTALLOGRAPHICA-SECTION-B-STRUCTURAL-SCIENCE. FEB 2002;
58 Part 1 : 52-61
Decomposition of silver carbonate; the crystal
structure of two high-temperature modifications of Ag2CO3
Norby-P; Dinnebier-R; Fitch-AN
INORGANIC-CHEMISTRY. JUL 15 2002; 41 (14) : 3628-3637
Ag2CO3 the structures of the two high-temperature phases
were determined by direct methods and refined using the Rietveld method:
Crystal structures of hydrofluorocarbons from
powder X-ray diffraction data: HFC-134a and HFC-152a
Brunelli-M; Fitch-AN
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (7-8) : 395-400
1,1,1,2-tetrafluoroethane (HFC-134a) and 1,2-difluoroethane (HFC-152a)
were solved by autoindexing, intensity extraction and direct methods
with the EXPO program, and refined via the Rietveld method. P2(1)/c,
and Pc.
Synthesis and characterization of new lamellar
templated titanium(IV) phosphates with perforated layers: MIL-28(n)
or Ti3O2X2(HPO4)(x)(PO4)(y).(N2CnH2n+6)(z).(H2O)(2) (n=2, 3; x=0, 2; y=4,2;
z=3,2; X = F, OH)
Serre-C; Taulelle-F; Ferey-G
CHEMISTRY-OF-MATERIALS. MAR 2002; 14 (3) : 998-1003
MIL-28(3) or [Ti3O2(OH)(2)(HPO4)(2)(PO4)(2)].(NH3-(CH2)(3)-NH3)(2).(H2O)(2)
has been determined ab initio from powder diffraction data and was refined
in the orthorhombic space group Fm2m
Two chain gallium fluorodiphosphates: synthesis,
structure solution, and their transient presence during the hydrothermal
crystallisation of a microporous gallium fluorophosphate
Millange-F; Walton-RI; Guillou-N; Loiseau-T; O'-Hare-D; Ferey-G
CHEMICAL-COMMUNICATIONS. 2002; (8) : 826-827
Two novel gallium fluorodiphosphates have been isolated and their
structures solved ab initio from powder X-ray diffraction data
The first 3-D ferrimagnetic nickel fumarate with
an open framework: [Ni-3(OH)(2)(O2C-C2H2-CO2)(H2O)(4)].2H(2)O
Guillou-N; Pastre-S; Livage-C; Ferey-G
CHEMICAL-COMMUNICATIONS. 2002; (20) 2358-2359
A three-dimensional nickel fumarate has been isolated by hydrothermal
reaction and its structure solved from powder X-ray diffraction
Structure of C-15-, C-17- and C-19-mono-acid
beta-triacylglycerols
Helmholdt-RB; Peschar-R; Schenk-H
ACTA-CRYSTALLOGRAPHICA-SECTION-B-STRUCTURAL-SCIENCE. FEB 2002;
58 Part 1 134-139
beta-1,2,3-tris(pentadecanoyl)glycerol (beta-C15C15C15), beta-1,2,3-tris(heptadecanoyl)glycerol
(beta-C17C17C17) and beta-1,2,3-tris(nonadecanoyl)glycerol (beta-C19C19C19)
have been determined from high-resolution X-ray powder diffraction
data. Grid search .
Spin crossover in hexakis(1-(2-chloroethyl)-tetrazole)iron(II)
complexes; synthesis and magnetic properties
Stassen-AF; Dova-E; Ensling-R; Schenk-H; Gutlich-P; Haasnoot-JG;
Reedijk-J
INORGANICA-CHIMICA-ACTA. JUN 27 2002; 335 61-68
[Fe(teec)6](BF4)2 has been determined using X-ray synchrotron
powder diffraction.
The crystal structure of the decomposition product
NH4HC2O4 from powder diffraction data
Audebrand-N; Louer-D
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (1)
35-40
NH4HC2O4, P2(1)/c,
New open-framework ammonium and amine cadmium
zirconium oxalates with helical structures
Jeanneau-E; Audebrand-N; Louer-D
CHEMISTRY-OF-MATERIALS. MAR 2002; 14 (3) 1187-1194
2[NH4](+)[CdZr(C2O4)(4)](2-) . 3.9H(2)O, P6(4)22 ; II,
[C2N2H10](2+)[CdZr(C2O4)(4)](2-).4.4H(2)O, P3(1)12 (no. 151).
Very large breathing effect in the first nanoporous
chromium(III)-based solids - MIL-53 or Cr-III(OH). {O2C-C6H4-CO2}
{HO2C-C6H4-CO2H}(x) H2Oy
Serre-C; Millange-F; Thouvenot-C; Nogues-M; Marsolier-G; Louer-D;
Ferey-G
JOURNAL-OF-THE-AMERICAN-CHEMICAL-SOCIETY. NOV 13 2002; 124
(45) 13519-13526
MIL-53as , Pnam ; MIL-53ht , Imcm ; MIL-53It , C2/c
Building layered structures from hydrogen bonded
molecular units and 1D metal phosphonate chains: synthesis, characterization
and crystal structures of N,N '-dimethyl-N,N '-ethylenediamine-bis(methylenephosphonic
acid), its Ni(II) and Pb(II) complexes
Mao-JG; Wang-ZK; Clearfield-A
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS. 2002;
(24) : 4541-4546
The diphosphonic acid, N,N'-dimethyl-N,N'-ethylenediamine-bis(methylenephosphonic
acid) (H4L) 1, along with its Ni(II) and Pb(II) complexes, have been
synthesized and structurally determined.
The role of deprotonation of the ligand on the
structures of metal phosphonates: synthesis, characterization and crystal
structures of two new metal diphosphonates with a 1D double chain
and a 2D layer structure
Mao-JG; Wang-Z; Clearfield-A
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS. 2002;
(23) : 4457-4463
Reactions of N-methyl-iminobis(methylenephosphonic acid),
CH3N(CH2PO3H2)(2), (H4L) with divalent metal nitrates in aqueous solution
afforded two new metal diphosphonates with different structures. Zn(H2L)(H2O)
(1) ; Cd(H3L)(2).2H(2)O (2).
New lead inorganic-organic hybrid
microporous and layered materials: Synthesis, properties, and crystal
structures
Mao-JG; Wang-ZK; Clearfield-A
INORGANIC-CHEMISTRY. NOV 18 2002; 41 (23) : 6106-6111
Two new lead(II) phosphonates, namely, Pb-2{PMIDA}.1.5H(2)O
(1) (H(4)PMIDA = H2O3PCH2N(CH2CO2H)(2)) and Pb(H2L) (2) (H4L = CH3N(CH2PO3H2)(2)),
have been synthesized
Hydrothermal synthesis, characterization
and crystal structures of two new zinc(II) phosphonates: Zn-2[(O3PCH2)(2)NHCH2CO2]
and Zn-2[HO3PCH2NH(CH2PO3)(2)]
Mao-JG; Wang-ZK; Clearfield-A
NEW-JOURNAL-OF-CHEMISTRY. 2002; 26 (8) : 1010-1014
Zn-2[(O3PCH2)(2)NHCH2CO2] (complex 1) is hexagonal,
P6(1),
Zn-2[HO3PCH2NH(CH2PO3)(2)] (complex 2) is also hexagonal,
P6(1)
Synthesis and crystal structures of copper(II)
diphosphonatoalkanes: C-4 and C-5
Arnold-DI; Ouyang-X; Clearfield-A
CHEMISTRY-OF-MATERIALS. MAY 2002; 14 (5) : 2020-2027
Cu-2[(O3PC4H8PO3)(H2O)].2H(2)O (1) and Cu-2[(O-3-PC5H10PO3)(H2O)(2)].2.8H(2)O
(2), have been synthesized and their crystal structures solved from
X-ray powder data.
Synthesis, characterization, and
crystal structures of two divalent metal diphosphonates with a layered
and a 3D network structure
Mao-JG; Wang-ZK; Clearfield-A
INORGANIC-CHEMISTRY. MAY 6 2002; 41 (9) : 2334-2340
Mn(H3L)(2).2H(2)O (complex 1) ,
Zn-3(HL)(2) (complex 2)
Critical role of diffraction simulation in establishing
the crystal and molecular structures of poly(biaryl ether ketone)s
Aldred-PL; Colquhoun-HM; Williams-DJ; Blundell-DJ
MACROMOLECULES-. DEC 3 2002; 35 (25) 9420-9425
Molecular modeling and diffraction simulation studies of the
biphenyl-based poly(ether ketone)s [O-Ar-Ar-O-Ar-CO-Ar-Ar-CO-Ar-](n)
(3) and [-O-Ar-Ar-CO -Ar-](n) (4, Ar = 1,4-phenylene), coupled with
data obtained from an oligomer single-crystal study, have enabled their
crystal and molecular structures to be determined from X-ray powder
data.
[Cu(imidazole)2(CO3)].H2O - an intermediate
in the formation of the copper bis-imidazolate polymer (blue phase),
N. Masciocchi, S. Bruni, E. Cariati, S. Galli, A. Sironi,
Zeit. Krist., (2002), 217, 131.
Alkyne oligomerization catalyzed
by molybdenum(0) complexes ,
G.A.Ardizzoia, S.Brenna, G.LaMonica, A.Maspero, N.Masciocchi,
J.Organomet.Chem., (2002), 649, 173.
Synthesis, structure and magnetism
of homologous series of polycrystalline cobalt alkane mono- and dicarboxylate
soaps,
J.M.Rueff, N.Masciocchi, P.Rabu, A.Sironi, A.Skoulios,
Chem.Eur.J., (2002), 8, 1813.
The crystal structure of the organometallic
polymer [Pd{CH2C(O)Me}Cl]n, determined by X-ray powder diffraction
methods,
N.Masciocchi, F.Ragaini, A.Sironi,
Organomet., 2002, 21, 3489.
X-ray Powder Diffraction Study of
Organometallic Polymers: [Ru(L)(CO)2]n (L = 2,2’-Bipyridine or 1,10
Phenanthroline),
N.Masciocchi, A. Sironi, S. Chardon-Noblat, A. Deronzier,
Organomet., 2002, 21, 4009.
One-dimensional polymers containing
strictly collinear metal ions: synthesis and XRPD characterization
of homoleptic binary metal pyrazolates,
N. Masciocchi, G.A. Ardizzoia, S. Brenna, G. LaMonica, A.
Maspero, S. Galli, A. Sironi,
Inorg.Chem. (2002) 41, 6080.
Preparation, Characterization and Structure of
Zirconium Fluoride Alkylamino- N,N-bis Methylphosphonates: a New
Design for Layered Zirconium Diphosphonates with a Poorly Hindered
Interlayer Region.
Costantino U; Nocchetti M; Vivani R.
J. Am. Chem. Soc., 124 (2002) 8428-8434.
ZrF(O3PCH2)(2)NHC5H11, F2(1)/c.
Crystal engineering on layered zirconium phosphonates.
Crystal structure (from X-ray powder data) and non-covalent
interactions on the layered zirconium compound of 4-[bis(phosphonomethyl)amino]butanoic
acid.
Vivani R; Costantino U; Nocchetti M.
J. Mater. Chem., 12 (2002) 3254-3260.
ZrHF(O3PCH2)(2) NHC3H6CO2, P2(1)/c
Powder diffraction study of the hydrogen bonds
in nitroxoline and its hydrochloride
Yatsenko AV, Paseshnichenko KA, Chernysshev
VV, Schenk H
Acta Cryst. C58 (2002) 019-021.
The solid state structures of potassium and rubidium
salicylate by high resolution X-ray powder diffraction
Dinnebier RE, Jelonek S, Sieler J,
Stephens PW
Z. Anorg. Allg. Chem. 628 (2002) 363-368.
Structure prediction as a tool for solution of
the crystal structures of metallo-organic complexes using powder
X-ray diffraction data
Bond AD, Jones W
Acta Cryst. B58 (2002) 233-243.
One-dimensional spin chains from Cu-II ions and
2,5-bis(pyrazol-1-y1)1,4-dihydroxybenzene
Dinnebier R, Lenner HW, Ding L, Shankland
K, David WIF, Stephens PW, Wagner M
Z. Anorg. Allg. Chem. 628 (2002)310-314.
Crystal structures of R-thiocamphor
Brunelli M, Fitch A, Mora AJ
Z. Kristallogr. 217 (2002) 83-87.
Synthesis and structure determination by ZEFSAII
of SSZ-55: A new high-silica, large-pore zeolite
Wu-MGG; Deem-MW; Elomari-SA; Medrud-RC; Zones-SI; Maesen-T;
Kibby-C; Chen-CY; Chan-IY
JOURNAL-OF-PHYSICAL-CHEMISTRY-B. JAN 17 2002; 106 (2) : 264-270
zeolite SSZ-55, Cmc21, The framework topology and symmetry
of SSZ-55 were determined by the Monte Carlo method ZEFSAII.
The crystal structure of 3-methyluracil from X-ray
powder diffraction data
Portalone,-G.; Ballirano,-P.; Maras,-A.
Journal-of-Molecular-Structure. 8 May 2002; 608(1): 35-9
3-methyluracil, Pbnm, conventional monochromatic X-ray
powder diffraction data, solved by direct methods
Synthesis, structure determination and properties
of MIL-53as and MIL-53ht: the first Cr-III hybrid inorganic-organic
microporous solids: Cr-III(OH).{O2C-C6H4-CO2}.{HO2C-C6H4-CO2H}(x)
Millange-F; Serre-C; Ferey-G
CHEMICAL-COMMUNICATIONS. 2002; (8) : 822-823
The first three-dimensional chromium(III) dicarboxylate compounds
have been isolated and their structures solved from powder X-ray
diffraction data.
Structure of nanocrystalline anatase solved and
refined from electron powder data
Weirich-TE; Winterer-M; Seifried-S; Mayer-J
ACTA-CRYSTALLOGRAPHICA-SECTION-A. JUL 2002; 58 Part 4 : 308-315
Energy-filtered Debye-Scherrer electron powder data have
been successfully employed to determine the structure of nanocrystalline
anatase (TiO2). The performed structure analysis includes determining
the unit cell, space group, solving the structure via direct methods
from extracted intensities and refining the structure using the Rietveld
technique. The result of the present study shows that the methods originally
developed for determining structures from X-ray powder data work equally
well with data from electron powder diffraction.
Supramol - a program for structure analysis of
intercalates using molecular simulations: the structure of VOPO4.C6H4O2
Koudelka-B; Capkova-P
JOURNAL-OF-MOLECULAR-MODELING. 2002; 8 (5) : 184-190
A method of structure analysis of intercalates has been developed
that uses a combination of molecular simulations with powder diffraction.
vanadyl phosphate intercalated with p-benzoquinone, I4/m,
the high temperature phase of vanadyl phosphate intercalated
with dioxane, C2/m
The crystal structure determination of the crystalline
layered silicic acid H-RUB-18
Borowski-M; Marler-B; Gies-H
ZEITSCHRIFT-FUR-KRISTALLOGRAPHIE. 2002; 217 (6) : 233-241
H-RUB-18 (chemical composition: Si4O7(OH)(2)) Crystal
chemical considerations and solid state NMR spectroscopy allowed to
establish a rough model of the structure which was optimized by forcefield
molecular dynamics (MD) simulations. A subsequent Rietveld refinement
in space group I4(1)/amd confirmed the model
Hydrothermal synthesis, structure determination
from powder data of a three-dimensional zirconium diphosphate with
an exceptionally high thermal stability: Zr(O3P-(CH2)-PO3) or MIL-57
Serre-C; Ferey-G
JOURNAL-OF-MATERIALS-CHEMISTRY. AUG 2002; 12 (8) : 2367-2369
Zr(O3P-(CH2)-PO3) or MIL-57 , P21/c, solved ab initio
from laboratory powder X-ray diffraction data.
Hydrothermal synthesis and X-ray powder structure
determination of a novel layered tin(IV) phosphate, Sn(HPO4)(2).(NH3)(0.4)(H2O)(0.6)
Roces-L; Khainakov-SA; Garcia-JR; Pertierra-P; Salvado-MA;
Garcia-Granda-S
INORGANIC-CHEMISTRY-COMMUNICATIONS. SEP 2002; 5 (9) : 685-689
Sn(HPO4)(2) . (TH3)(0.4)(H2O)(0.6), R-3,
Hydrothermal synthesis, thermal behaviour and
structure determination from powder data of a porous three-dimensional
europium trimesate: Eu-3(H2O)(OH)(6)[C6H3(CO2)(3)]center dot 3H(2)O
or MIL-63
Serre-C; Ferey-G
JOURNAL-OF-MATERIALS-CHEMISTRY. 2002; 12 (10) : 3053-3057
MIL-63 or Eu -3(H2O)(OH)(6)[C6H3(CO2)(3)].3H(2)O, P21/n,
LiNa2AlF6: a powder structure solution
Kirik-SD; Zaitseva-JN; Yakimov-IS; Golovnev-NN
ACTA-CRYSTALLOGRAPHICA-SECTION-C-CRYSTAL-STRUCTURE-COMMUNICATIONS.
NOV 2002; 58 Part 11 : I159-i160
LiNa2AlF6
Unexpected molecular structure
from laboratory powder diffraction data
Chernyshev-VV; Yatsenko-AV;
Kuvshinov-AM; Shevelev-SA
JOURNAL-OF-APPLIED-CRYSTALLOGRAPHY.
DEC 2002; 35 Part 6 : 669-673
2,4-dinitro-N-phenyl-6
-(phenylazo)benzamide, (I),
N-(2-methoxyphenyl)-2-(2-methoxyphenylazo)-4,6
-dinitrobenzamide, (II), and
N-methyl-2,4-dinitro-N-phenyl-6-(phenylazo)
benzamide, (III),
were determined from
low-resolution laboratory powder diffraction data. - Based on the
correct molecular structure of (I), the crystal structures of ( II)
and (III) were routinely solved by the grid search technique.
Structure determination of the
anhydrous form of MIL-3K: a vanadodiphosphonate with a 3D hybrid framework
Kongshaug-KO; Riou-D
JOURNAL-OF-THE-CHEMICAL-SOCIETY-DALTON-TRANSACTIONS.
2002; (22) : 4152-4155
((KV2O3)-O-IV/V{O3P-(CH2)(2) -PO3} or MIL-3K(an))
, P-1, determined from X-ray powder diffraction
Determination of the crystal and
magnetic structures of Rn+1Co3n+5B2n (n=1, 2, and 3; R=Pr, Nd, and
Dy)
Zlotea-C; Chacon-C; Isnard-O
JOURNAL-OF-APPLIED-PHYSICS. DEC 15 2002;
92 (12) : 7382-7388
Rn+1Co3n+5B2n compounds (R=Pr, Nd,
and Dy; n=1, 2, and 3) have been studied by high-resolution powder
neutron diffraction and magnetization measurements.
C-H...O hydrogen bond mediated
chain reversal in a peptide containing a gamma-amino acid residue,
determined directly from powder X-ray diffraction data
Cheung-EY; McCabe-EE; Harris-KDM; Johnston-RL;
Tedesco-E; Raja-KMP; Balaram -P
ANGEWANDTE-CHEMIE-INTERNATIONAL-EDITION.
2002; 41 (3) : 494-496
Three-dimensional structure determination
of N-(p-tolyl)-dodecylsulfonamide from powder diffraction data and
validation of structure using solid-state NMR spectroscopy
Rajeswaran-M; Blanton-TN; Zumbulyadis-N;
Giesen-DJ; Conesa-Moratilla-C; Misture-ST; Stephens-PW; Huq-A
JOURNAL-OF-THE-AMERICAN-CHEMICAL-SOCIETY.
DEC 4 2002; 124 (48) : 14450-14459
N-(p-tolyl)-dodecylsulfonamide, P21/c, combination
of powder XRD data, several computational packages involving Monte
Carlo simulations and ab initio quantum mechanical calculations, and
experimental solid-state NMR chemical shifts.
Determination and Rietveld refinement
of the crystal structure of Li0.50Ni0.25TiO(PO4) from powder X-ray
and neutron diffraction
Manoun-B; El-Jazouli-A; Gravereau-P; Chaminade-JP;
Bouree-F
POWDER-DIFFRACTION. DEC 2002; 17 (4) : 290-294
Li0.50Ni0.25TiO(PO4), P21/c, determined from
conventional X-ray and neutron powder diffraction data.
Synthesis, crystal structure determination
from X-ray powder diffractometry and vibrational spectroscopy of the
tricyanomelaminate monohydrates M-3[C6N9]center dot H2O (M = K, Rb)
Irran-E; Jurgens-B; Schnick-W
SOLID-STATE-SCIENCES. OCT 2002; 4 (10) :
1305-1311
Rb-3n[C6N9].H2O, P1, synchrotron X-ray
powder diffraction data
Ab initio crystal structure determination
of Na2Si3O7 from conventional powder diffraction data
Kahlenberg-V; Marler-B; Acevedo-JCM; Patarin-J
SOLID-STATE-SCIENCES. OCT 2002; 4 (10) :
1285-1292
Na2Si3O7, P21/c, direct methods using integrated
intensities of conventional X-ray powder diffraction data
The crystal structure and magnetic
properties of the 1-dimensional dihalide -bridged polymers dichlorobis(thiazole)cobalt(II)
and bromobis(thiazole)-cobalt(II)
JAMES-M; HORVAT-J
The-Journal-of-physics-and-chemistry-of-solids.
2002; 63 (4) : 657-663
Co(thiazole)2X2 (X = Cl (1), Br(2))
C2/c, Powder X-ray and neutron diffraction measurements were used for
structural determination.
Crystal and molecular structures
of poly(1,4-phenylenesulfone) and its trisulfone and tetrasulfone
oligomers
COLQUHOUN-Howard-M; ALDRED-Peter-L; KOHNKE-Franz-H;
HERBERTSON-Penelope-L; BAXTER-Ian; WILLIAMS-David-J
Macromolecules-. 2002; 35 (5) : 1685-1690
poly(1,4-phenylenesulfone), [1,4-ArSO2]n
(Ar = 1,4-phenylene),
and its tetrasulfone oligomer ArSO2ArSO2ArSO2ArSO2Ar
(Ar = phenyl or 1,4-phenylene)
from X-ray powder diffraction data
interfaced to molecular simulation and diffraction modeling.
Ab initio structure determination
of new boride CePt3B, a distorted variant of CaTiO3
SOLOGUB-O-L; HESTER-J-R; SALAMAKHA-P-S; LEROY-E;
GODART-C
Journal-of-alloys-and-compounds. 2002; 337
(1-2) : 10-17
CePt3B, P4mm, from conventional and synchrotron
radiation,
Ab initio structure determination
of a new compound, <beta>-SrGaBO4, from powder X-ray diffraction
data
YANG-Z; LIANG-J-K; CHEN-X-L; CHEN-J-R
Journal-of-solid-state-chemistry. 2002; 165
(1) : 119-124
<beta>-SrGaBO4, P21212, powder X-ray
diffraction data, by direct methods.
Bridging the gap: structure determination
of the red polymorph of tetrahexylsexithiophene by Monte Carlo simulated
annealing, first -principles DFT calculations and Rietveld refinement
NEUMANN-Marcus-A; TEDESCO-Consiglia; DESTRI-Silvia;
FERRO-Dino-R; PORZIO -William
Journal-of-applied-crystallography. 2002;
35 (p.3) : 296-303
red polymorph of tetrahexylsexithiophene
(THST), C2/m, X-ray powder diffraction data by a direct-space
Monte Carlo simulated-annealing approach. First-principles density
functional theory (DFT) calculations are used to distinguish between
three nearly identical solutions in the space groups C2/m, C2 and P1
Two ammonium templated gallophosphates:
synthesis and structure determination from powder diffraction data
of 2D and 3D-GAPON
BONHOMME-Francois; THOMA-Steven-G; NENOFF-Tina-M
Microporous-and-mesoporous-materials. 2002;
53 (1-3) : 87-96
[Ga(PO4)(OH)] [NH4] (2D-GAPON), P21/m
[Ga2(PO4)3]3+.3[NH4]+ (3D-GAPON), C2/c,
Synthetic hydrocerussite, 2PbCO3.Pb(OH)2,
by X-ray powder diffraction
MARTINETTO-Pauline; ANNE-Michel; DOORYHEE-Eric;
WALTER-Philippe; TSOUCARIS -Georges
Acta-crystallographica-Section-C-Crystal-structure-communications.
2002; 58 (p.6) : i82-i84
Pb3(CO3)2(OH)2], X-ray powder, Patterson
function
X-ray powder structure determination
and thermal behavior of a new modification of Pb(II) selenite
LAHTINEN-Manu; VALKONEN-Jussi
Chemistry-of-materials. 2002; 14 (4) : 1812-1817
PbSeO3, P21/c, conventional X-ray powder
diffraction data. Direct methods and Rietveld refinement techniques
were used for the structure determination.
Two new three-dimensional vanadium(III)
and iron(III) phosphites templated by ethylenediamine: (C2H10N2)0.5[M(HPO3)2].
Ab initio structure determination, spectroscopic, and magnetic properties
FERNANDEZ-Sergio; MESA-Jose-L; PIZARRO-Jose-L;
LEZAMA-Luis; ARRIORTUA-Maria -I; ROJO-Teofilo
Chemistry-of-materials. 2002; 14 (5) : 2300-2307
(C2H10N2)0.5[V(HPO3)2], P2/c
Structure determination at room
temperature and phase transition studies above Tc in ABi4Ti4O15
(A = Ba, Sr or Pb)
NALINI-G; GURU-ROW-T-N
Bulletin-of-Materials-Science. 2002; 25 (4)
: 275-281
BaBi4Ti4O15, I4/mmm
SrBi4Ti4O15 and PbBi4Ti4O15, A21am.
Hydrothermal synthesis, structure
determination, and thermal behavior of new three-dimensional
europium terephthalates: MIL -51 LT, HT and MIL-52 or
Eu2n(OH)x(H2O)y(O2C -C6H4-CO2)z (n = III, III, II; x = 4, 0,
0; y = 2, 0, 0; z = 1, 1, 2)
SERRE-Christian; MILLANGE-Franck; MARROT-Jerome;
FEREY-Gerard
Chemistry-of-materials. 2002; 14 (5) : 2409-2415
Three-dimensional europium terephthalates
have been obtained under hydrothermal conditions and their structures
solved using either X-ray powder diffraction or single-crystal data.
A structural study of polymorphism
in phenyl salicylate: determination of the crystal structure
of a meta-stable phase from X-ray powder diffraction data using a direct
space systematic search method
HAMMOND-R-B; JONES-M-J; ROBERTS-K-J; KUTZKE-H;
KLAPPER-H
Zeitschrift-fur-Kristallographie. 2002; 217
(9) : 484-491
phenyl salicylate (salol), P21/n, Structure
solution was achieved by a procedure combining a computer
based systematic search method with a subsequent Rietveld refinement
of experimental X-ray powder diffraction data.
X-ray structural determination
of a multilayered magnetic dielectric ceramic Ba42Ti51Fe20O174 in
the BaO-TiO2-Fe2O3 system
NASSIF-V-M; CARBONIO-R-E; HODEAU-J-L; DOORYHEE-E
Journal-of-solid-state-chemistry. 2002; 166
(2) : 400-414
(Ba42Ti51Fe20O174), C2/m, synchrotron
X-ray powder diffraction.
A new fluorite type compound
Pb5Bi17X5O43: synchrotron and neutron structure determination
(X = P) and conduction properties (X = P, V and As)
ROUSSEL-Pascal; GIRAUD-Sophie; SUARD-Emmanuelle;
WIGNACOUN-Jean-Pierre; STEINFINK-Hugo
Solid-state-sciences. 2002; 4 (9) : 1143-1152
Pb5Bi17P5O43, Im
Synthesis and ab initio structural determination
of a new pillared nickel diphosphonate: VSB-6 or Ni5.4(OH, F)4[O3P-(CH2)3
-PO3]2(H2O)1.4.1.2H3O
GUILLOU-Nathalie; QIUMING-GAO; NOGUES-Marc; CHEETHAM-Anthony-K;
FEREY-Gerard
Solid-state-sciences. 2002; 4 (9) : 1179-1185
Ni5.4(OH,F)4[O3P -(CH2)3PO3]2(H2O)1.4.1.2H3O, Pmmn,
from laboratory X-ray powder diffraction data
Molecular, crystallographic and algorithmic factors
in structure determination from powder diffraction data by simulated
annealing
SHANKLAND-Kenneth; MCBRIDE-Lorraine; DAVID-William-I-F; SHANKLAND-Norman;
STEELED-Gerald
Journal-of-applied-crystallography. 2002; 35 (p.4) : 443-454
famotidine form B, P21/c, simulated annealing by DASH
Reaction of bis(trimethylsilylamino)dichlorosilane
with titanium tetrachloride - Synthesis and crystal structure of [mu
-ClTiCl2N(SiMe3)SiCl2NH2](2)
Rannabauer-S; Bettenhausen-R; Schnick-W
ZEITSCHRIFT-FUR-ANORGANISCHE-UND-ALLGEMEINE-CHEMIE. FEB 2002;
628 (2) : 373-376
[mu-ClTiCl2N(SiMe3)-SiCl2NH2](2) P21/n, the molecular
structure has been solved by X-ray powder diffraction methods and it
could be confirmed by single-crystal X -ray structure determination
at -70degreesC.
Differential evolution: crystal structure determination
of a triclinic polymorph of adipamide from powder diffraction data.
Seaton CC, Tremayne M.
Chem Commun 2002:880–881.
The crystal structure of a previously
unknown triclinic polymorph of adipamide has been solved from laboratory
X-ray powder diffraction data using a new direct space global optimisation
method based on differential evolution.
Lead tartrate from X-ray powder diffraction data
D. J. A. De Ridder, K. Goubitz, E.
J. Sonneveld, W. Molleman and H. Schenk
Acta Cryst. (2002). C58, 596-598
Pb^2+[middle dot]C[4]H[4]O[6]^2-
Crystal structure of the inclusion complex of
[beta]-cyclodextrin with mefenamic acid from high-resolution synchrotron
powder-diffraction data in combination with molecular-mechanics calculations
M. M. Pop, K. Goubitz, G. Borodi, M.
Bogdan, D. J. A. De Ridder, R. Peschar and H. Schenk
Acta Cryst. (2002). B58, 1036-1043
Structure determination from powder diffraction
data of a new layered ammonium lanthanum sulfate, beta-(NH4)La(SO4)2
P. Bénard-Rocherullé,
H. Tronel and D. Louër
Powder Diffraction 17 ( 2002) 210-217.
beta-(NH4)La(SO4)2, Pn,
DICVOL, LBM/EXPO, SHELXL97, FULLPROF
Terephthalate salts of dipositive cations
J. A. Kaduk
Acta Cryst. (2002). B58, 815-822
The structure
of a series of divalent metal
terephthalate salts was determined by applying
Monte Carlo simulated annealing techniques to X-ray powder data.
Structures of three substituted arenesulfonamides
from X-ray powder diffraction data using the differential evolution
technique
M. Tremayne, C. C. Seaton and C. Glidewell
Acta Cryst. (2002). B58, 823-834
The crystal
structures of three substituted
arenesulfonamides have been solved from X-ray powder diffraction
data using a new direct-space structure solution method based
on a differential evolution algorithm.
The use of restraints in Rietveld refinement of
molecular compounds; a case study using the crystal structure determination
of tryptamine free base
H. Nowell, J. P. Attfield and J. C.
Cole
Acta Cryst. (2002). B58, 835-840
tryptamine (C10H12N2), P212121, simulated
annealing
Structure solution and refinement of tetracaine
hydrochloride from X-ray powder diffraction data
Nowell-H; Attfield-JP; Cole-JC; Cox-PJ;
Shankland-K; Maginn-SJ; Motherwell-WDS
NEW-JOURNAL-OF-CHEMISTRY. 2002; 26
(4) : 469-472
tetracaine hydrochloride ( C15H25N2O2+Cl-)
solved from synchrotron X-ray powder diffraction data using a direct-space
global optimisation method - nine torsional degrees of freedom
in the cation.
Crystal structure of Ca3(VO4)2 synthesized at
11 GPa and 1373 K
A. Grzechnik
Solid State Sciences 4 (2002) 523-527.
Ca3(VO4)2, C2/m, 6 independent atoms,
11 atomic coordinates refined
Programs :DICVOL91, EXPO, DM by EXPO,
GSAS
Dichlorobis(2-methylquinoline N-oxide-[kappa]O)zinc(II)
from powder data
S. N. Ivashevskaja, L. A. Aleshina,
V. P. Andreev, Y. P. Nizhnik, V. V. Chernyshev and H. Schenk
Acta Cryst. C58 (2002) 300-301
[ZnCl2(C10H9NO)2]
Ab initio structure determination of triphenyl
phosphite by powder synchrotron X-ray diffraction
O. Hernandez, A. Hédoux, J.
lefebvre, Y. Guinet, M. Descamps, R. Papoular and O. Masson,
J. Appl. Cryst. 35 (2002) 212-219.
P(OC6H5)3, R-3, 22 non-hydrogen
atoms, 6 torsion angles,
Programs : DICVOL, DASH, JANA2000
Failure by EXPO
The application of structure envelopes in structure
determination from powder diffraction data
S. Brenner, L.B. McCusker and C. Baerlocher,
J. Appl. Cryst. 35 (2002) 243-252.
C32N3O6H53 (tri-beta-peptide), P212121,
41 non-hydrogen atoms, 17 torsion angles.
Programs : TREOR, DICVOL, EXTRACT,
SayPerm, Safe - simulated annealing -, Focus, XRS-82 .
Failure by EXPO
The crystal structure of Na3HP2O7 H2O from X-ray
powder diffraction data
L.S. Ivashkevich, K.A. Selevich, A.S.
Lyakhov, A.F. Selevich, Yu.I. Petrusevich
Zeitschrift für Kristallographie
217, (2002) 73-77.
Na3HP2O7 H2O, P21/n,
EXPO, FULLPROF
A tetragonal polymorph of caesium hydroxide monohydrate,
CsOH.H[2]O, from X-ray powder data
R. Cerny, V. Favre-Nicolin and B. Bertheville
Acta Cryst. (2002). C58, i31-i32
CsH3O2,
The crystal structure of the binary mixed valence
compound Bi(III)3Bi(V)O7 and isotypic Bi3SbO7 as determined by high
resolution X-ray and neutron powder diffraction
R.E. Dinnebier, R.M. Ibberson, H. Ehrenberg
and M. Jansen
J. Solid State Chem 163 (2002) 332-339.
Bi4O7, P-1, /
ITO, FULLPROF, EQUI, EXPO, , GSAS
Low-temperature crystal structure of S-camphor
solved from powder synchrotron X-ray diffraction data by simulated
annealing
M. Brunelli, A.N. Fitch & A.J.
Mora
J. Solid State Chem. 163 (2002) 253-258.
C10H160, P212121,
FZON, Expo failed, PowderSolve succeeded
in locating 2 independent molecules, structure refined by WinMprof
Salts of aromatic carboxylates. The crystal
structures of nickel(II) and cobalt(II) 2,6-naphthalenedicarboxylate
tetrahydrate
J. A. Kaduk and J. A. Hanko
accepted for publication in J. Applied
Cryst (2 compounds, 1 structure).