#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100783.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_2100783
loop_
_publ_author_name
'Fettouhi, M.'
'Ouahab, L.'
'Grandjean, D.'
'Toupet, L.'
_publ_section_title
;
 Structure at 293 and 135 K of
 \b-tetrakis[bis(ethylenedithio)tetrathiafulvalene]
 tetracyanoplatinate(II): \b-[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_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C44 H32 N4 Pt1 S32'
_chemical_formula_sum            'C44 H32 N4 Pt S32'
_[local]_cod_chemical_formula_sum_orig 'C44 H32 N4 Pt1 S32'
_chemical_formula_weight         1837.9
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.90(5)
_cell_angle_beta                 81.52(5)
_cell_angle_gamma                62.88(5)
_cell_formula_units_Z            1
_cell_length_a                   9.721(7)
_cell_length_b                   11.127(6)
_cell_length_c                   16.552(8)
_cell_volume                     1550
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.364
_exptl_crystal_density_diffrn    1.969
_exptl_crystal_F_000             914
_[local]_cod_data_source_file    pa0242.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Pt 0.0 0.0 0.0
C1 .2146(8) -.0385(6) .0177(4)
C2 .0737(8) -.1996(7) .0049(4)
N1 .3397(7) -.0645(7) .0297(5)
N2 .1186(7) -.3154(6) .0078(4)
S1 .1855(2) .4069(2) .56780(10)
S2 .5195(2) .2672(2) .58700(10)
S3 .5800(2) .3679(2) .39550(10)
S4 .2479(2) .5039(2) .36990(10)
S5 .6746(2) .4349(2) .22190(10)
S6 .2764(2) .5884(2) .18900(10)
S7 .5031(2) .1686(2) .76710(10)
S8 .1017(2) .3363(2) .74320(10)
S9 .3557(2) .1423(2) .33940(10)
S10 .0223(2) .3014(2) .32070(10)
S11 -.0441(2) .1968(2) .51090(10)
S12 .2884(2) .0444(2) .53670(10)
S13 -.1393(2) .1031(3) .68020(10)
S14 .2564(2) -.0731(2) .71090(10)
S15 .4393(2) .1884(2) .15970(10)
S16 .0398(2) .3744(3) .13940(10)
C3 .3692(7) .3674(7) .5216(4)
C4 .2493(7) .3240(7) .6675(4)
C5 .4038(7) .2600(6) .6768(4)
C6 .3500(10) .1840(10) .8437(5)
C7 .2080(10) .226(2) .8296(6)
C8 .3937(7) .4101(7) .4391(4)
C9 .5223(7) .4476(7) .2946(4)
C10 .3708(7) .5082(6) .2824(4)
C11 .5815(8) .4675(8) .1283(5)
C12 .4329(8) .5949(8) .1179(5)
C13 .1710(7) .1925(7) .3861(4)
C14 .2937(7) .2192(7) .2384(4)
C15 .1411(7) .2913(7) .2300(4)
C16 .3330(10) .275(2) .0713(6)
C17 .1890(10) .3220(10) .0609(5)
C18 .1439(7) .1490(7) .4678(4)
C19 .0122(7) .0979(7) .6083(4)
C20 .1637(7) .0282(7) .6206(4)
C21 -.0470(10) .0440(10) .7738(5)
C22 .0990(10) -.0710(10) .7834(5)
H1 .3496 .2473 .8780
H2 .3819 .0899 .8779
H3 .1971 .1396 .8335
H4 .1494 .2715 .8776
H5 .6406 .4453 .0840
H6 .5442 .3935 .1374
H7 .3887 .6093 .0625
H8 .4639 .6668 .1257
H9 .3840 .2107 .0309
H10 .3542 .3571 .0523
H11 .1641 .4043 .0156
H12 .1778 .2487 .0407
H13 -.1094 .0293 .8125
H14 -.0193 .1217 .7771
H15 .1094 -.1113 -.1680
H16 .1024 -.1486 .7590
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt C1 1.983(8)
Pt C2 1.984(8)
C1 N1 1.150(10)
C2 N2 1.150(10)
S1 C3 1.733(7)
S1 C4 1.746(6)
S2 C3 1.728(6)
S2 C5 1.737(6)
S3 C8 1.736(6)
S3 C9 1.744(6)
S4 C8 1.732(6)
S4 C10 1.744(6)
S5 C9 1.738(7)
S5 C11 1.790(8)
S6 C10 1.754(6)
S6 C12 1.799(8)
S7 C5 1.743(6)
S7 C6 1.778(9)
S8 C4 1.737(7)
S8 C7 1.760(10)
S9 C13 1.733(6)
S9 C14 1.752(6)
S10 C13 1.732(6)
S10 C15 1.745(6)
S11 C18 1.741(7)
S11 C19 1.736(6)
S12 C18 1.735(6)
S12 C20 1.738(7)
S13 C19 1.739(7)
S13 C21 1.746(9)
S14 C20 1.739(6)
S14 C22 1.800(10)
S15 C14 1.741(6)
S15 C16 1.740(10)
S16 C15 1.747(6)
S16 C17 1.773(8)
C3 C8 1.364(8)
C4 C5 1.353(9)
C6 C7 1.280(10)
C9 C10 1.336(9)
C11 C12 1.491(9)
C13 C18 1.359(8)
C14 C15 1.338(9)
C16 C17 1.28(2)
C19 C20 1.337(9)
C21 C22 1.410(10)
_cod_database_code 2100783