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#$Date: 2018-06-14 04:32:00 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208360 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/07/2100784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100784
loop_
_publ_author_name
'Fettouhi, M.'
'Ouahab, L.'
'Grandjean, D.'
'Toupet, L.'
_publ_section_title
;
 Structure at 293 and 135 K of
 β-tetrakis[bis(ethylenedithio)tetrathiafulvalene]
 tetracyanoplatinate(II): β-[BEDT-TTF]₄[Pt(CN)₄]
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              275
_journal_page_last               280
_journal_paper_doi               10.1107/S0108768191013769
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C44 H32 N4 Pt1 S32'
_chemical_formula_sum            'C44 H32 N4 Pt S32'
_chemical_formula_weight         1837.9
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                77.12(3)
_cell_angle_beta                 81.84(4)
_cell_angle_gamma                62.70(3)
_cell_formula_units_Z            1
_cell_length_a                   9.693(4)
_cell_length_b                   10.890(4)
_cell_length_c                   16.521(5)
_cell_volume                     1509.1(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.455
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_F_000             914
_cod_data_source_file            pa0242.cif
_cod_data_source_block           pa0242b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1509
_cod_original_formula_sum        'C44 H32 N4 Pt1 S32'
_cod_database_code               2100784
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt 0.0 0.0 0.0
C1 .2170(10) -.0392(9) .0174(6)
C2 .0800(10) -.2090(10) .0069(6)
N1 .3390(10) -.0600(10) .0263(6)
N2 .1230(10) -.3233(9) .0120(6)
S1 .1846(3) .4040(3) .5708(2)
S2 .5208(3) .2638(3) .5900(2)
S3 .5816(3) .3689(3) .3994(2)
S4 .2471(3) .5019(3) .3717(2)
S5 .6764(3) .4430(3) .2254(2)
S6 .2779(3) .5862(3) .1905(2)
S7 .5051(3) .1712(3) .7713(2)
S8 .1010(3) .3402(3) .7481(2)
S9 .3592(3) .1364(3) .3367(2)
S10 .0231(3) .3004(3) .3186(2)
S11 -.0438(3) .1950(3) .5094(2)
S12 .2916(3) .0401(3) .5358(2)
S13 -.1397(3) .0990(3) .6797(2)
S14 .2593(3) -.0785(3) .7109(2)
S15 .4427(3) .1782(3) .1564(2)
S16 .0388(3) .3719(3) .1361(2)
C3 .3680(10) .3680(10) .5248(6)
C4 .2480(10) .3260(10) .6712(6)
C5 .4010(10) .2649(9) .6803(6)
C6 .3500(10) .2050(10) .8517(6)
C7 .2120(10) .1960(10) .8286(7)
C8 .3930(10) .4120(10) .4424(6)
C9 .5210(10) .4550(10) .2980(6)
C10 .3750(10) .5074(9) .2850(6)
C11 .5860(10) .4600(10) .1315(7)
C12 .4330(10) .5910(10) .1180(6)
C13 .1720(10) .1880(10) .3842(6)
C14 .2950(10) .2120(10) .2350(6)
C15 .1400(10) .2870(10) .2273(6)
C16 .3370(10) .3040(10) .0682(7)
C17 .1900(10) .2980(10) .0574(6)
C18 .1450(10) .1450(10) .4656(6)
C19 .0110(10) .0950(10) .6081(6)
C20 .1630(10) .0250(10) .6196(6)
C21 -.0420(10) .0530(10) .7752(7)
C22 .1010(10) -.0820(10) .7838(7)
H1 .3156 .3023 .8631
H2 .3915 .1353 .9036
H3 .0820 .2500 .8535
H4 .2500 .1093 .8125
H5 .5839 .3613 .1464
H6 .6389 .4742 .0756
H7 .4508 .6731 .1233
H8 .4013 .6053 .0603
H9 .3046 .4160 .0625
H10 .4160 .2500 .0195
H11 .1933 .1933 .0625
H12 .1689 .3520 -.0011
H13 -.1165 .0470 -.1772
H14 -.0140 .1298 -.2223
H15 .1386 -.0839 -.1464
H16 .1593 -.1873 .7893
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt C1 2.000(10)
Pt C2 2.020(10)
C1 N1 1.12(2)
C2 N2 1.110(10)
S1 C3 1.730(10)
S1 C4 1.740(10)
S2 C3 1.730(10)
S2 C5 1.750(10)
S3 C8 1.750(10)
S3 C9 1.761(9)
S4 C8 1.730(10)
S4 C10 1.760(10)
S5 C9 1.760(10)
S5 C11 1.820(10)
S6 C10 1.770(10)
S6 C12 1.800(10)
S7 C5 1.765(9)
S7 C6 1.820(10)
S8 C4 1.740(10)
S8 C7 1.820(9)
S9 C13 1.760(10)
S9 C14 1.760(10)
S10 C13 1.727(9)
S10 C15 1.750(10)
S11 C18 1.750(10)
S11 C19 1.747(9)
S12 C18 1.747(9)
S12 C20 1.760(10)
S13 C19 1.740(10)
S13 C21 1.810(10)
S14 C20 1.758(9)
S14 C22 1.820(10)
S15 C14 1.750(10)
S15 C16 1.820(10)
S16 C15 1.750(10)
S16 C17 1.820(10)
C3 C8 1.370(10)
C4 C5 1.340(10)
C6 C7 1.49(2)
C9 C10 1.290(10)
C11 C12 1.520(10)
C13 C18 1.350(10)
C14 C15 1.350(10)
C16 C17 1.50(2)
C19 C20 1.330(10)
C21 C22 1.480(10)
