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#$Date: 2017-08-07 04:53:34 +0300 (Mon, 07 Aug 2017) $
#$Revision: 199607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/03/2000357.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_2000357
loop_
_publ_author_name
'Fettouhi, M.'
'Ouahab, L.'
'Grandjean, D.'
'Mousdis, G.'
'Delhaes, P.'
_publ_section_title
;
 Structure of two
 tetrakis(3,4-ethylenedithio-2,2',5,5'-tetrathiafulvalene)
 tetracyanometallate dihydrate salts:
 β-[EDTTTF]₄[M(CN)₄].2H₂O, M = PtII, PdII
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2141
_journal_page_last               2144
_journal_paper_doi               10.1107/S0108270192003676
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C32 H24 S24,C4 N4 Pd1,2(H2 O1)'
_chemical_formula_sum            'C36 H28 N4 O2 Pd S24'
_chemical_formula_weight         1424.59
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.19(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.790(16)
_cell_length_b                   11.736(4)
_cell_length_c                   8.467(4)
_cell_volume                     2581(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.329
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_F_000             1436
_cod_data_source_file            pa0279.cif
_cod_data_source_block           pa0279b
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        2580.7
_cod_original_formula_sum        'C36 H28 N4 O2 Pd1 S24'
_cod_database_code               2000357
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_attached_hydrogens
Pd .0 .0 .0 0
S1 .10388(5) .64980(10) .2815(2) 0
S2 .20580(4) .62480(10) .50560(10) 0
S3 .31163(4) .37520(10) .78630(10) 0
S4 .36492(5) .35102(9) .39290(10) 0
S5 .26407(4) .37526(9) .16370(10) 0
S6 .15707(4) .37513(9) -.11290(10) 0
O1W .5 .1622(5) .5 2
N1 -.0190(2) -.1974(5) .2217(6) 0
C1 -.0121(2) -.1244(5) .1458(6) 0
C2 .2369(2) .5 .5834(6) 0
C3 .2816(2) .5 .7049(6) 0
C4 .15160(10) .5580(4) .3839(4) 0
C5 .0543(2) .5529(6) .2020(10) 0
C6 .3608(2) .4428(4) .9243(5) 0
C7 .1877(2) .5 -.0317(6) 0
C8 .2328(2) .5 .0866(6) 0
C9 .31810(10) .4419(3) .2862(4) 0
C10 .4137(2) .4479(5) .4810(10) 0
C11 .1072(2) .4430(4) -.2499(5) 0
H1 .0429 .5735 .0841 0
H2 .0266 .5735 .2577 0
H3 .3882 .3984 1.0012 0
H4 .4428 .4272 .4326 0
H5 .4227 .4272 .5996 0
H6 .0795 .3986 -0.3258 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C1 Pd C1* 180
C1 Pd C1* 94.4(2)
C4 S1 C5 100.7(3)
C2 S2 C4 95.6(2)
C3 S3 C6 94.8(2)
C9 S4 C10 101.1(2)
C8 S5 C9 95.7(2)
C7 S6 C11 95.1(2)
Pd C1 N1 176.8(5)
S2 C2 S2* 115.3(3)
S2 C2 C3 122.30(10)
S3 C3 S3* 115.6(3)
S3 C3 C2 122.20(10)
S1 C4 S2 114.9(3)
S1 C4 C4 128.4(3)
S2 C4 C4 116.7(3)
S1 C5 C5 130.4(5)
S3 C6 C6 117.4(3)
S6 C7 S6* 115.1(3)
S6 C7 C8 122.50(10)
S5 C8 S5 115.3(3)
S5 C8 C7 122.30(10)
S4 C9 S5 115.1(2)
S4 C9 C9 128.2(3)
S5 C9 C9 116.6(2)
S4 C10 C10 130.4(5)
S6 C11 C11 117.3(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pd C1 1.989(6)
S1 C4 1.733(4)
S1 C5 1.753(7)
S2 C2 1.734(3)
S2 C4 1.746(4)
S3 C3 1.731(3)
S3 C6 1.726(4)
S4 C9 1.724(4)
S4 C10 1.755(6)
S5 C8 1.733(3)
S5 C9 1.745(3)
S6 C7 1.737(3)
S6 C11 1.733(4)
N1 C1 1.114(8)
C2 C3 1.373(7)
C4 C4* 1.362(7)
C5 C5* 1.240(10)
C6 C6* 1.343(7)
C7 C8 1.367(6)
C9 C9* 1.363(5)
C10 C10* 1.223(9)
C11 C11* 1.339(7)
