#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003368.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_2003368
loop_
_publ_author_name
'Francisco, R. H. P.'
'Gambardella, M. T. P.'
'Rodrigues, A. M. G. D.'
'de Souza, G. F.'
'Filgueiras, C. A. L.'
_publ_section_title
;
 The Dimer [PtCl₂{P(C₂H₅)₃}{(C₆H₅)SOCH₂}]₂
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              604
_journal_page_last               606
_journal_paper_doi               10.1107/S0108270194009108
_journal_volume                  51
_journal_year                    1995
_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
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.835(3)
_cell_length_b                   17.596(3)
_cell_length_c                   16.015(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    298
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     3616.9(12)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3900
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         20
_exptl_absorpt_coefficient_mu    1.6655
_exptl_absorpt_correction_T_max  1.198
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.844
_exptl_crystal_description       'White block'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.89
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1906
_refine_ls_R_factor_obs          0.0383
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.00/[σ²(F) + 0.00637F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0428
_reflns_number_observed          1889
_reflns_number_total             2794
_reflns_observed_criterion       F>=6\s(F)
_cod_data_source_file            mu1113.cif
_cod_data_source_block           mu1113a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.00/[\s^2^(F) +
0.00637F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.00/[\s^2^(F) + 0.00637F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3617.0(10)
_cod_database_code               2003368
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
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) ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
S Pt P 93.40(10) yes
S Pt Cl2 91.40(10) yes
Cl1 Pt Cl2 86.90(10) yes
Cl1 Pt P 88.60(10) yes
S Pt Cl1 174.3(3) yes
P Pt Cl2 173.90(10) yes
Pt P C7 114.7(4) yes
Pt P C9 113.2(5) yes
Pt P C11 113.1(5) yes
Pt S O 115.6(4) yes
Pt S C13 112.4(4) yes
Pt S C1 111.7(4) yes
O S C1 110.4(5) yes
O S C13 107.2(5) yes
C1 S C13 97.9(5) yes
C7 P C9 103.8(7) yes
C7 P C11 104.7(7) yes
C9 P C11 106.4(7) yes
C1 C2 C3 118.0(10) no
C2 C3 C4 120.0(10) no
C3 C4 C5 119.0(10) no
C4 C5 C6 122.0(10) no
C1 C6 C5 118.0(10) no
C2 C1 C6 122.0(10) no
S C1 C2 116.8(9) no
S C1 C6 121.0(10) no
P C7 C8 117.0(10) no
P C9 C10 115.0(10) no
P C11 C12 117.0(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt S 2.212(3) yes
Pt P 2.270(3) yes
Pt Cl1 2.302(3) yes
Pt Cl2 2.353(3) yes
S O 1.475(9) yes
S C1 1.780(10) yes
S C13 1.790(10) yes
P C7 1.820(10) yes
P C9 1.820(10) yes
P C11 1.800(10) yes
C1 C2 1.37(2) no
C2 C3 1.41(2) no
C3 C4 1.36(2) no
C4 C5 1.37(2) no
C5 C6 1.36(2) no
C1 C6 1.38(2) no
C7 C8 1.52(2) no
C9 C10 1.49(3) no
C11 C12 1.48(2) no
