2002 entries
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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
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
(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
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

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

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
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
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
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

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
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
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
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
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
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
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
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
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

Unexpected molecular structure from laboratory powder diffraction data
Chernyshev-VV; Yatsenko-AV; Kuvshinov-AM; Shevelev-SA
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
((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

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)
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
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
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
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
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
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
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)
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
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
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)
Solid-state-sciences. 2002; 4 (9) : 1179-1185
Ni5.4(OH,F)4[O3P  -(CH2)3PO3]2(H2O), 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
[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,

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

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,

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

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,  /

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).

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