Appendix D - Example of an Acta Cryst. Paper in '.cif' Format

Appendix D - Example of an Acta Cryst. Paper in '.cif' Format


The following example is based on a paper submitted to Acta Crystallographica in CIF format; it has been edited slightly since submission.

 
data_global
 
#============================================================================
 
# 1. SUBMISSION DETAILS
 
_publ_contact_author          # Name and address of author for correspondence
;
      Ehmke Pohl
      Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
_publ_contact_author_phone        '049 551 393075'
_publ_contact_author_fax          '049 551 393373'
_publ_contact_author_email        epohl@ibm.gwdg.de
 
_publ_requested_journal           'Acta Crystallographica C'
_publ_requested_coeditor_name     ?
 
_publ_contact_letter
;
  Please consider this CIF submission for publication as a Regular Structure
  Paper in Acta Crystallographica C.
;
 
#============================================================================
 
# 2. PROCESSING SUMMARY (IUCr Office Use Only)
 
_journal_date_recd_electronic     ?
 
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
 
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
 
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
 ?
 
_journal_techeditor_code          ?
_journal_techeditor_notes
 ?
 
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
 
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?
 
#============================================================================
 
# 3. TITLE AND AUTHOR LIST
 
_publ_section_title
;
Structures of Aminotriphenylphosphonium Bromide and Hexachloroantimonate
;
 
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
 
loop_
 _publ_author_name
 _publ_author_address
     'Pohl, Ehmke'
;     Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
     'Gosink, Hans J.'
;     Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
     'Herbst-Irmer, Regine'
;     Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
     'Noltemeyer, Mathias'
;     Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
     'Roesky, Herbert W.'
;     Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
     'Sheldrick, George M.'
;     Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      3400 G\"ottingen
      Bundesrepublik Deutschland
;
 
#============================================================================
 
# 4. TEXT
 
_publ_section_abstract
;
The structures of aminotriphenylphosphonium bromide and hexachloroantimonate
are stabilized by hydrogen bonds.
;
_publ_section_comment
;
The aminotriphenylphosphonium bromide (I) and hexachloroantimonate (II)
have been structurally characterized. There are two formula units of (II)
in the asymmetric unit. Both compounds form hydrogen bonds from the amino
hydrogen atoms to the anions. The positions of the amino hydrogen atoms were
refined with distance restraints for the N-H distances.  The N-Br distances
in I are 3.310(2) and 3.373 (2) \%A, the N-Cl distances in II are 3.594 (4),
3.563(4), 3.740(5) and 3.537(5) \%A.  All other distances and angles are
generally as expected. They correspond well with values found in the
aminotriphenylphosphonium chloride (Hursthouse, Walker, Warrens @ Woolins,
1985), the aminotriphenylphosphonium (1,2,-bis(benzamid-2'-olato)phenyl-
N,N',O,O')nitrido osmium (IV) (Barner, Collins, Maper and Santasiero, 1986)
and the amino triphenylphosphonium (di(thiazane)-3-eno-N,S)-thiosulfato-
triphenyl-phosphine platinum (Hursthouse, Short, Kelly @ Woolins, 1988).
;
 
_publ_section_experimental
;
Data were collected by the real-time learnt profile method (Clegg, 1981).
Scattering factors, dispersion corrections and absorption coefficients were
taken from International Tables for Crystallography, Vol. C. (1992), tables
6.1.1.4, 4.2.6.8 and 4.2.4.2 respectively.  Since I crystallizes in a polar
space group, polar axis restraints were applied by the method of Flack @
Schwarzenbach (1988) and the absolute structure of the crystal used for the
investigation was established as described by Flack (1983).
;
 
_publ_section_references
;
Barner, J.C., Collins, T.J., Mapes, B.E. @ Santasiero, B.D. (1986).
Inorg. Chem. 25, 4322-4323.
 
Clegg, W. (1981). Acta Cryst. A37, 22-28.
 
Flack, H.D. (1983). Acta Cryst. A39, 876-881.
 
Flack, H.D. @ Schwarzenbach, D. (1988). Acta Cryst. A44, 499-506.
 
Hursthouse, M.B., Short, R.L., Kelly, P.F. @ Woollins, J.D. (1988).
Acta Cryst. C44, 1731-1733.
 
Hursthouse, M.B., Walker, N.P.C., Warrens, C.P. @ Woollins, J.D. (1985).
J. Chem. Soc., Dalton Trans., 1043-1047.
 
International Tables for Crystallography (1992). Vol. C. Dordrecht: Kluwer
Academic Publishers.
 
Sheldrick, G.M. (1990). Acta Cryst. A46, 467-473.
 
Sheldrick, G.M. (1993). In preparation for J. Appl. Cryst.
;
 
_publ_section_figure_captions
;
Fig.1 : Structure of I showing 50 % probability displacement ellipsoids
The hydrogen atoms are omitted for clarity.
 
Fig.2 : Structure of II showing 50 % probability displacement ellipsoids.
The hydrogen atoms are omitted for clarity.
;
 
_publ_section_acknowledgements
;
This work was supported by the Deutsche Forschungsgemeinschaft and the
Fonds der Chemischen Industrie.
;
 
#============================================================================
 
data_alge
 
_audit_creation_method            SHELXL
 
_chemical_name_systematic
;
 Amino(triphenyl)phosphonium Bromide
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C18 H17 Br N P'
_chemical_formula_weight          358.21
_chemical_melting_point           ?
_chemical_compound_source         ?
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Orthorhombic
_symmetry_space_group_name_H-M    Pna2(1)
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z+1/2'
 'x+1/2, -y+1/2, z'
 '-x+1/2, y+1/2, z+1/2'
 
_cell_length_a                    10.978(2)
_cell_length_b                    9.628(2)
_cell_length_c                    15.530(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      1641.5(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     153(2)
_cell_measurement_reflns_used     56
_cell_measurement_theta_min       10
_cell_measurement_theta_max       12.5
 
_exptl_crystal_description        'Transparent blocks'
_exptl_crystal_colour             Colourless
_exptl_crystal_size_max           0.4
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.449
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              728
_exptl_absorpt_coefficient_mu     2.595
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.783
_exptl_absorpt_correction_T_max   0.952
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       153(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device        'Stoe-Siemens AED 4-circle-diffractometer'
_diffrn_measurement_method        'Profile fitted 2\q/\w scans (Clegg, 1981)'
_diffrn_standards_number          3
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   90
_diffrn_standards_decay_%         0
_diffrn_reflns_number             3776
_diffrn_reflns_av_R_equivalents   0.0068
_diffrn_reflns_av_sigmaI/netI     0.0196
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          4.23
_diffrn_reflns_theta_max          29.98
_reflns_number_total              3704
_reflns_number_observed           3385
_reflns_observed_criterion        >2sigma(I)
 
_computing_data_collection        'Stoe DIF4'
_computing_cell_refinement        'Stoe DIF4'
_computing_data_reduction         'Stoe REDU4'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     SHELXTL-Plus
_computing_publication_material   SHELXL-93
 
_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
 are based on F, with F set to zero for negative F^2^. The observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
 'calc w=1/[s^2^(Fo^2^)+( 0.0241P)^2^+0.6395P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      'heavy-atom method'
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_extinction_method      SHELXL-93
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc^2^l^3^/sin(2q)]^-1/4^'
_refine_ls_extinction_coef        0.0050(3)
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    -0.016(7)
_refine_ls_number_reflns          3701
_refine_ls_number_parameters      216
_refine_ls_number_restraints      106
_refine_ls_R_factor_all           0.0327
_refine_ls_R_factor_obs           0.0258
_refine_ls_wR_factor_all          0.0598
_refine_ls_wR_factor_obs          0.0547
_refine_ls_goodness_of_fit_all    1.102
_refine_ls_goodness_of_fit_obs    1.066
_refine_ls_restrained_S_all       1.095
_refine_ls_restrained_S_obs       1.049
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_mean         0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Br1 Br 0.38157(2) 0.27359(2) 0.50000(2) 0.02694(9) Uani 1 d . .
P1 P 0.14371(4) 0.49898(7) 0.65684(4) 0.0173(2) Uani 1 d . .
N1 N 0.1273(2) 0.3578(2) 0.60192(13) 0.0234(8) Uani 1 d D .
H1A H 0.1853(23) 0.3285(33) 0.5715(17) 0.031(6) Uiso 1 d D .
H1B H 0.0581(20) 0.3392(33) 0.5819(18) 0.031(6) Uiso 1 d D .
C11 C 0.1653(2) 0.6551(2) 0.59526(13) 0.0209(9) Uani 1 d . .
C12 C 0.2659(2) 0.6611(3) 0.5394(2) 0.0295(11) Uani 1 d D .
H12 H 0.3171(6) 0.5838(9) 0.5328(2) 0.036(4) Uiso 1 calc RD .
C13 C 0.2886(2) 0.7828(3) 0.4941(2) 0.0374(11) Uani 1 d D .
H13 H 0.3568(8) 0.7880(3) 0.4576(5) 0.039(4) Uiso 1 calc RD .
C14 C 0.2121(2) 0.8966(3) 0.5018(2) 0.0356(12) Uani 1 d D .
H14 H 0.2281(3) 0.9781(10) 0.4706(4) 0.039(5) Uiso 1 calc RD .
C15 C 0.1116(2) 0.8897(3) 0.5560(2) 0.0346(12) Uani 1 d D .
H15 H 0.0591(7) 0.9666(9) 0.5612(2) 0.039(4) Uiso 1 calc RD .
C16 C 0.0882(2) 0.7688(3) 0.6029(2) 0.0282(10) Uani 1 d D .
H16 H 0.0203(8) 0.7644(3) 0.6396(4) 0.036(4) Uiso 1 calc RD .
C21 C 0.0109(2) 0.5193(2) 0.72264(13) 0.0191(9) Uani 1 d . .
C22 C 0.0224(2) 0.5529(3) 0.8098(2) 0.0261(10) Uani 1 d D .
H22 H 0.0997(9) 0.5658(3) 0.8342(3) 0.036(4) Uiso 1 calc RD .
C23 C -0.0819(2) 0.5672(3) 0.8600(2) 0.0336(12) Uani 1 d D .
H23 H -0.0748(3) 0.5898(4) 0.9186(7) 0.039(4) Uiso 1 calc RD .
C24 C -0.1958(2) 0.5483(3) 0.8241(2) 0.0303(11) Uani 1 d D .
H24 H -0.2660(8) 0.5578(3) 0.8586(4) 0.039(5) Uiso 1 calc RD .
C25 C -0.2077(2) 0.5154(3) 0.7374(2) 0.0253(9) Uani 1 d D .
H25 H -0.2856(9) 0.5026(3) 0.7134(3) 0.039(4) Uiso 1 calc RD .
C26 C -0.1045(2) 0.5011(3) 0.68582(14) 0.0210(9) Uani 1 d D .
H26 H -0.1122(2) 0.4796(4) 0.6272(7) 0.036(4) Uiso 1 calc RD .
C31 C 0.2764(2) 0.4780(2) 0.72269(13) 0.0187(9) Uani 1 d . .
C32 C 0.3141(2) 0.3456(3) 0.7437(2) 0.0314(13) Uani 1 d D .
H32 H 0.2720(5) 0.2682(9) 0.7220(3) 0.036(4) Uiso 1 calc RD .
C33 C 0.4146(3) 0.3265(3) 0.7973(2) 0.0390(15) Uani 1 d D .
H33 H 0.4408(4) 0.2364(11) 0.8113(2) 0.039(4) Uiso 1 calc RD .
C34 C 0.4753(2) 0.4401(3) 0.8297(2) 0.0291(10) Uani 1 d D .
H34 H 0.5433(8) 0.4270(3) 0.8658(4) 0.039(5) Uiso 1 calc RD .
C35 C 0.4378(2) 0.5722(3) 0.8101(2) 0.0351(13) Uani 1 d D .
H35 H 0.4788(5) 0.6489(9) 0.8335(3) 0.039(4) Uiso 1 calc RD .
C36 C 0.3386(2) 0.5924(3) 0.7553(2) 0.0294(11) Uani 1 d D .
H36 H 0.3139(4) 0.6829(11) 0.7406(2) 0.036(4) Uiso 1 calc RD .
 
loop_
 _atom_site_aniso_label
 _atom_site_aniso_U_11
 _atom_site_aniso_U_22
 _atom_site_aniso_U_33
 _atom_site_aniso_U_23
 _atom_site_aniso_U_13
 _atom_site_aniso_U_12
Br1 0.02225(9) 0.03460(11) 0.02397(9) 0.00572(14) 0.00420(11) 0.01067(9)
P1 0.0154(2) 0.0186(2) 0.0178(2) -0.0018(2) -0.0004(2) 0.0001(2)
N1 0.0170(8) 0.0269(10) 0.0264(9) -0.0103(8) 0.0014(7) -0.0005(7)
C11 0.0196(9) 0.0230(11) 0.0202(9) 0.0008(8) -0.0029(8) -0.0008(8)
C12 0.0285(11) 0.0312(14) 0.0289(11) 0.0012(10) 0.0048(9) 0.0008(10)
C13 0.0365(11) 0.0443(14) 0.0314(13) 0.011(2) 0.0016(13) -0.0098(11)
C14 0.0403(12) 0.0326(12) 0.0339(11) 0.014(2) -0.0132(13) -0.0100(10)
C15 0.0338(12) 0.0251(13) 0.0450(14) 0.0077(11) -0.0121(11) 0.0006(11)
C16 0.0240(10) 0.0287(12) 0.0318(11) 0.0037(10) -0.0030(9) 0.0024(10)
C21 0.0184(9) 0.0183(11) 0.0205(9) -0.0031(8) 0.0008(7) -0.0005(8)
C22 0.0243(10) 0.0307(12) 0.0233(10) -0.0080(10) 0.0023(8) -0.0069(10)
C23 0.0345(12) 0.039(2) 0.0279(12) -0.0154(11) 0.0076(10) -0.0094(12)
C24 0.0259(11) 0.0293(13) 0.0356(13) -0.0099(11) 0.0126(10) -0.0038(10)
C25 0.0183(9) 0.0230(12) 0.0346(12) -0.0022(10) 0.0039(8) -0.0010(8)
C26 0.0207(9) 0.0215(10) 0.0209(9) -0.0020(8) 0.0000(7) 0.0017(8)
C31 0.0178(9) 0.0201(10) 0.0182(9) 0.0001(8) 0.0003(7) -0.0003(7)
C32 0.0387(13) 0.0204(12) 0.0350(12) -0.0046(10) -0.0143(10) 0.0049(10)
C33 0.0459(15) 0.0287(14) 0.0423(15) -0.0028(12) -0.0163(13) 0.0132(13)
C34 0.0220(10) 0.0391(14) 0.0263(11) 0.0047(10) -0.0069(8) 0.0012(10)
C35 0.0332(13) 0.0320(14) 0.0401(13) 0.0080(12) -0.0153(11) -0.0125(11)
C36 0.0318(11) 0.0200(11) 0.0364(12) 0.0042(10) -0.0125(10) -0.0072(10)
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
 
Hydrogen bond details:
 
 H1A..BR1 2.481(22)
 N1..BR1 3.310(2)
 N-H1A..BR1 168(3)
 H1B..BR1' 2.560(23)
 N1..BR1' 3.373(2)
 N1-H1B..BR1' 163(3)
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
P1 N1 1.615(2) . yes
P1 C21 1.791(2) . yes
P1 C31 1.791(2) . yes
P1 C11 1.797(2) . yes
N1 H1A 0.84(2) . yes
N1 H1B 0.84(2) . yes
C11 C16 1.388(4) . ?
C11 C12 1.406(3) . ?
C12 C13 1.389(4) . ?
C12 H12 0.939(11) . ?
C13 C14 1.385(4) . ?
C13 H13 0.941(11) . ?
C14 C15 1.389(4) . ?
C14 H14 0.939(11) . ?
C15 C16 1.397(4) . ?
C15 H15 0.942(11) . ?
C16 H16 0.940(11) . ?
C21 C22 1.397(3) . ?
C21 C26 1.401(3) . ?
C22 C23 1.392(3) . ?
C22 H22 0.937(11) . ?
C23 C24 1.381(4) . ?
C23 H23 0.939(11) . ?
C24 C25 1.389(3) . ?
C24 H24 0.943(11) . ?
C25 C26 1.395(3) . ?
C25 H25 0.940(11) . ?
C26 H26 0.937(11) . ?
C31 C32 1.380(3) . ?
C31 C36 1.392(3) . ?
C32 C33 1.394(3) . ?
C32 H32 0.939(11) . ?
C33 C34 1.376(4) . ?
C33 H33 0.939(11) . ?
C34 C35 1.371(4) . ?
C34 H34 0.942(11) . ?
C35 C36 1.396(3) . ?
C35 H35 0.938(11) . ?
C36 H36 0.941(11) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N1 P1 C21 107.58(10) . . yes
N1 P1 C31 107.31(10) . . yes
C21 P1 C31 110.39(10) . . yes
N1 P1 C11 115.96(11) . . yes
C21 P1 C11 108.64(11) . . yes
C31 P1 C11 106.93(10) . . yes
P1 N1 H1A 120(2) . . yes
P1 N1 H1B 118(2) . . yes
H1A N1 H1B 114(3) . . yes
C16 C11 C12 119.9(2) . . ?
C16 C11 P1 122.3(2) . . ?
C12 C11 P1 117.8(2) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4(2) . . ?
C11 C12 H12 120.38(15) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5(2) . . ?
C12 C13 H13 119.5(2) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1(2) . . ?
C15 C14 H14 120.1(2) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0(2) . . ?
C16 C15 H15 120.0(2) . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 H16 119.96(14) . . ?
C15 C16 H16 120.0(2) . . ?
C22 C21 C26 120.4(2) . . ?
C22 C21 P1 120.3(2) . . ?
C26 C21 P1 119.3(2) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.30(14) . . ?
C21 C22 H22 120.30(13) . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.82(14) . . ?
C22 C23 H23 119.82(14) . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.78(14) . . ?
C25 C24 H24 119.78(14) . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.91(14) . . ?
C26 C25 H25 119.91(13) . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 H26 120.39(13) . . ?
C21 C26 H26 120.39(12) . . ?
C32 C31 C36 119.9(2) . . ?
C32 C31 P1 118.9(2) . . ?
C36 C31 P1 121.2(2) . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 119.99(13) . . ?
C33 C32 H32 120.0(2) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1(2) . . ?
C32 C33 H33 120.1(2) . . ?
C35 C34 C33 120.7(2) . . ?
C35 C34 H34 119.66(14) . . ?
C33 C34 H34 119.7(2) . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.02(14) . . ?
C31 C36 C35 119.6(2) . . ?
C31 C36 H36 120.18(14) . . ?
C35 C36 H36 120.2(2) . . ?
 
_refine_diff_density_max    0.248
_refine_diff_density_min   -0.230
_refine_diff_density_rms    0.057
 
#============================================================================
 
data_dada
 
_audit_creation_method            SHELXL
 
_chemical_name_systematic
;
Amino(triphenyl)phosphonium Hexachloroantimonate
;
 
  ... etc. as for the first structure ...
 
_refine_diff_density_max    0.428
_refine_diff_density_min   -0.348
_refine_diff_density_rms    0.058
 
#============================================================================
 
_eof  # End of Crystallographic Information File
 

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