#------------------------------------------------------------------------------
#$Date: 2009-11-14 14:09:05 +0100 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003368.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003368
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	604
_journal_page_last    	606
_publ_section_title
;
The Dimer {PtCl~2~[P(C~2~H~5~)~3~][(C~6~H~5~)SOCH~2~]}~2~
;
_chemical_formula_moiety    	'C26 H44 Cl4 O2 P2 Pt2 S2'
_chemical_formula_sum    	'C26 H44 Cl4 O2 P2 Pt2 S2'
_chemical_formula_weight    	1046.7
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,y,1/2-z'
    'x,1/2-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c a'
_cell_length_a    	12.835(3)
_cell_length_b    	17.596(3)
_cell_length_c    	16.015(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	3617(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	3.844
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	21
_cell_measurement_theta_min    	9
_cell_measurement_theta_max    	13
_exptl_absorpt_coefficient_mu    	1.6655
_cell_measurement_temperature    	298
_exptl_crystal_description    	'White block'
_exptl_crystal_size_max    	0.4
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colorless'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.313
_exptl_absorpt_correction_T_max    	1.198
_diffrn_reflns_number    	3900
_reflns_number_total    	2794
_reflns_number_observed    	1889
_reflns_observed_criterion    	F>=6\s(F)
_diffrn_reflns_av_R_equivalents    	0.0347
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	15
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	20
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	20
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	0.9
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.0383
_refine_ls_wR_factor_obs    	0.0428
_refine_ls_goodness_of_fit_obs    	0.89
_refine_ls_number_reflns    	1906
_refine_ls_number_parameters    	181
_refine_ls_hydrogen_treatment    	'refxyz'
_refine_ls_weighting_scheme    	'w = 1.00/[\s^2^(F) + 0.00637F^2^]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	1.57
_refine_diff_density_min    	-1.85
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Pt .20831(3) .11835(2) .03934(3) 2.37(2)
    S .0516(2) .0878(2) .0861(2) 2.47(8)
    P .1852(3) .2443(2) .0636(2) 3.0(1)
    Cl1 .3654(3) .1468(2) -.0225(2) 4.4(1)
    Cl2 .2508(3) -.0104(2) .0186(2) 3.9(1)
    O -.0316(7) .1434(5) .0686(5) 3.6(3)
    C1 .054(1) .0646(6) .1944(6) 2.9(4)
    C2 -.035(1) .0784(7) .2388(8) 4.2(5)
    C3 -.036(2) .0577(8) .3240(8) 4.9(6)
    C4 .049(1) .0245(8) .3597(8) 4.7(5)
    C5 .135(1) .0105(9) .3115(9) 5.5(6)
    C6 .140(1) .0304(9) .2298(9) 5.0(6)
    C7 .100(1) .2662(6) .1508(9) 4.7(5)
    C8 .096(2) .3486(7) .179(1) 6.1(7)
    C9 .306(1) .2938(8) .089(1) 4.5(5)
    C10 .361(2) .266(1) .165(1) 9.(1)
    C11 .129(2) .2940(8) -.0239(9) 6.3(6)
    C12 .179(2) .282(1) -.106(1) 7.4(8)
    C13 .008(1) -.0024(6) .0475(6) 2.5(3)
    H2 -.102(1) .1044(7) .2098(8) ?
    H3 -.105(1) .0683(8) .3611(8) ?
    H4 .048(1) .0093(8) .4250(8) ?
    H5 .202(1) -.0172(9) .3397(9) ?
    H6 .210(1) .0200(9) .1935(9) ?
    H7A .126(1) .2323(6) .2033(9) ?
    H7B .022(1) .2497(6) .1333(9) ?
    H8A .051(2) .3608(7) .235(1) ?
    H8B .074(2) .3874(7) .130(1) ?
    H8C .178(2) .3552(7) .193(1) ?
    H9A .287(1) .3531(8) .099(1) ?
    H9B .358(1) .2880(8) .037(1) ?
    H10A .435(2) .294(1) .163(1) ?
    H10B .372(2) .205(1) .159(1) ?
    H10C .323(2) .278(1) .224(1) ?
    H11A .131(2) .3541(8) -.0102(9) ?
    H11B .049(2) .2759(8) -.0294(9) ?
    H12A .162(2) .317(1) -.160(1) ?
    H12B .181(2) .223(1) -.124(1) ?
    H12C .254(2) .299(1) -.080(1) ?
    H13A .067(1) -.0448(6) .0592(6) ?
    H13B -.0633(1) -.0183(6) .0790(6) ?