#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:20:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180008 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/02/7030288.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_7030288
loop_
_publ_author_name
'Wang, Zhe'
'Jiang, Lu'
'Liu, Zhi-Pan'
'Gan, C. R. Raymond'
'Liu, Zhaolin'
'Zhang, Xin-Hai'
'Zhao, Jin'
'Hor, T. S. Andy'
_publ_section_title
;
 Facile formation and redox of benzoxazole-2-thiolate-bridged dinuclear
 Pt(II/III) complexes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12568
_journal_page_last               12576
_journal_paper_doi               10.1039/c2dt31070h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C50 H32 N6 O4 Pt2 S4'
_chemical_formula_weight         1299.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.995(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.731(5)
_cell_length_b                   17.059(5)
_cell_length_c                   15.670(5)
_cell_measurement_reflns_used    2687
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.44
_cell_volume                     4454(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14814
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    6.517
_exptl_absorpt_correction_T_max  0.5618
_exptl_absorpt_correction_T_min  0.2627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.357
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.256
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5076
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+15.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1447
_reflns_number_gt                4035
_reflns_number_total             5076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31070h.txt
_cod_data_source_block           b392a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030288
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.579732(18) 0.406382(18) 0.76849(2) 0.03032(13) Uani 1 1 d .
S1 S 0.55614(13) 0.47529(13) 0.63185(16) 0.0379(5) Uani 1 1 d .
S2 S 0.72238(16) 0.40242(17) 0.7895(2) 0.0605(8) Uani 1 1 d .
O1 O 0.4727(5) 0.6074(4) 0.5986(6) 0.056(2) Uani 1 1 d .
O2 O 0.7415(5) 0.4623(5) 0.9500(6) 0.075(2) Uani 1 1 d .
N1 N 0.4237(4) 0.5184(4) 0.6698(5) 0.0337(16) Uani 1 1 d .
N2 N 0.8519(6) 0.4699(6) 0.9112(7) 0.068(3) Uani 1 1 d .
N3 N 0.6053(4) 0.3416(4) 0.8880(5) 0.0331(16) Uani 1 1 d .
C1 C 0.4784(5) 0.5333(5) 0.6331(6) 0.0357(19) Uani 1 1 d .
C2 C 0.4088(7) 0.6413(6) 0.6171(8) 0.056(3) Uani 1 1 d .
C3 C 0.3810(9) 0.7188(7) 0.5983(12) 0.094(5) Uani 1 1 d .
H3 H 0.4043 0.7553 0.5699 0.113 Uiso 1 1 calc R
C4 C 0.3172(10) 0.7364(7) 0.6250(14) 0.112(7) Uani 1 1 d .
H4 H 0.2919 0.7854 0.6089 0.134 Uiso 1 1 calc R
C5 C 0.2882(7) 0.6846(7) 0.6753(10) 0.073(4) Uani 1 1 d .
H5 H 0.2475 0.7011 0.6971 0.088 Uiso 1 1 calc R
C6 C 0.3185(6) 0.6090(5) 0.6938(7) 0.045(2) Uani 1 1 d .
H6 H 0.2984 0.5736 0.7267 0.054 Uiso 1 1 calc R
C7 C 0.3793(6) 0.5880(5) 0.6619(7) 0.042(2) Uani 1 1 d .
C8 C 0.7745(8) 0.4469(7) 0.8833(10) 0.072(4) Uani 1 1 d .
C9 C 0.8006(6) 0.5028(7) 1.0224(8) 0.057(3) Uani 1 1 d .
C10 C 0.7924(8) 0.5289(8) 1.1018(8) 0.070(3) Uani 1 1 d .
H10 H 0.7440 0.5263 1.1137 0.084 Uiso 1 1 calc R
C11 C 0.8622(9) 0.5594(10) 1.1620(10) 0.093(5) Uani 1 1 d .
H11 H 0.8643 0.5775 1.2194 0.112 Uiso 1 1 calc R
C12 C 0.9314(9) 0.5628(11) 1.1351(14) 0.112(6) Uani 1 1 d .
H12 H 0.9786 0.5841 1.1766 0.134 Uiso 1 1 calc R
C13 C 0.9338(8) 0.5391(9) 1.0588(9) 0.077(4) Uani 1 1 d .
H13 H 0.9805 0.5456 1.0440 0.092 Uiso 1 1 calc R
C14 C 0.8682(7) 0.5045(7) 0.9998(8) 0.058(3) Uani 1 1 d .
C15 C 0.5808(5) 0.2980(5) 0.7186(7) 0.038(2) Uani 1 1 d .
C16 C 0.5670(6) 0.2765(6) 0.6271(7) 0.049(2) Uani 1 1 d .
H16 H 0.5565 0.3151 0.5817 0.058 Uiso 1 1 calc R
C17 C 0.5690(7) 0.1983(6) 0.6054(8) 0.060(3) Uani 1 1 d .
H17 H 0.5592 0.1848 0.5444 0.072 Uiso 1 1 calc R
C18 C 0.5847(8) 0.1398(7) 0.6683(9) 0.068(3) Uani 1 1 d .
H18 H 0.5827 0.0870 0.6505 0.081 Uiso 1 1 calc R
C19 C 0.6037(7) 0.1597(7) 0.7600(9) 0.064(3) Uani 1 1 d .
H19 H 0.6190 0.1205 0.8048 0.077 Uiso 1 1 calc R
C20 C 0.6000(5) 0.2382(5) 0.7853(7) 0.041(2) Uani 1 1 d .
C21 C 0.6146(5) 0.2634(5) 0.8770(7) 0.039(2) Uani 1 1 d .
C22 C 0.6390(7) 0.2147(7) 0.9549(9) 0.068(3) Uani 1 1 d .
H22 H 0.6486 0.1610 0.9497 0.081 Uiso 1 1 calc R
C23 C 0.6485(7) 0.2475(7) 1.0393(9) 0.067(3) Uani 1 1 d U
H23 H 0.6626 0.2156 1.0914 0.080 Uiso 1 1 calc R
C24 C 0.6371(7) 0.3267(7) 1.0460(8) 0.061(3) Uani 1 1 d U
H24 H 0.6436 0.3493 1.1027 0.074 Uiso 1 1 calc R
C25 C 0.6166(5) 0.3719(6) 0.9704(7) 0.043(2) Uani 1 1 d .
H25 H 0.6102 0.4262 0.9759 0.051 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C15 Pt1 N3 80.4(3) . .
C15 Pt1 N1 175.6(3) . 2_656
N3 Pt1 N1 95.6(3) . 2_656
C15 Pt1 S1 97.4(3) . .
N3 Pt1 S1 176.87(18) . .
N1 Pt1 S1 86.66(19) 2_656 .
C15 Pt1 S2 83.1(3) . .
N3 Pt1 S2 88.11(19) . .
N1 Pt1 S2 98.72(19) 2_656 .
S1 Pt1 S2 89.43(9) . .
C15 Pt1 Pt1 93.8(2) . 2_656
N3 Pt1 Pt1 94.79(18) . 2_656
N1 Pt1 Pt1 84.68(18) 2_656 2_656
S1 Pt1 Pt1 87.54(5) . 2_656
S2 Pt1 Pt1 175.31(8) . 2_656
C1 S1 Pt1 99.9(3) . .
C8 S2 Pt1 110.5(4) . .
C1 O1 C2 105.0(7) . .
C8 O2 C9 107.9(10) . .
C1 N1 C7 105.9(7) . .
C1 N1 Pt1 120.6(6) . 2_656
C7 N1 Pt1 133.5(6) . 2_656
C8 N2 C14 106.1(10) . .
C25 N3 C21 121.1(8) . .
C25 N3 Pt1 125.0(6) . .
C21 N3 Pt1 113.8(6) . .
N1 C1 O1 112.8(7) . .
N1 C1 S1 128.0(7) . .
O1 C1 S1 119.0(6) . .
C7 C2 O1 108.3(8) . .
C7 C2 C3 124.6(10) . .
O1 C2 C3 127.0(10) . .
C4 C3 C2 114.3(11) . .
C3 C4 C5 122.5(11) . .
C6 C5 C4 121.1(11) . .
C7 C6 C5 117.3(10) . .
C2 C7 C6 120.0(8) . .
C2 C7 N1 107.9(8) . .
C6 C7 N1 132.1(8) . .
N2 C8 O2 110.2(13) . .
N2 C8 S2 128.9(10) . .
O2 C8 S2 120.9(10) . .
C14 C9 C10 127.1(12) . .
C14 C9 O2 105.9(10) . .
C10 C9 O2 126.8(10) . .
C9 C10 C11 113.2(12) . .
C10 C11 C12 118.4(14) . .
C13 C12 C11 124.8(16) . .
C12 C13 C14 118.9(14) . .
C13 C14 C9 117.4(12) . .
C13 C14 N2 132.8(12) . .
C9 C14 N2 109.7(10) . .
C20 C15 C16 118.4(8) . .
C20 C15 Pt1 114.1(7) . .
C16 C15 Pt1 127.5(7) . .
C17 C16 C15 119.3(10) . .
C18 C17 C16 123.1(11) . .
C17 C18 C19 118.8(10) . .
C18 C19 C20 120.2(11) . .
C19 C20 C15 120.1(10) . .
C19 C20 C21 123.9(9) . .
C15 C20 C21 116.0(8) . .
N3 C21 C22 118.7(10) . .
N3 C21 C20 115.6(8) . .
C22 C21 C20 125.7(9) . .
C23 C22 C21 119.0(11) . .
C24 C23 C22 119.5(12) . .
C25 C24 C23 119.7(12) . .
N3 C25 C24 121.9(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C15 2.011(8) .
Pt1 N3 2.087(7) .
Pt1 N1 2.151(7) 2_656
Pt1 S1 2.351(2) .
Pt1 S2 2.437(3) .
Pt1 Pt1 2.6852(10) 2_656
S1 C1 1.702(9) .
S2 C8 1.630(16) .
O1 C1 1.365(10) .
O1 C2 1.388(12) .
O2 C8 1.386(14) .
O2 C9 1.432(14) .
N1 C1 1.310(10) .
N1 C7 1.407(10) .
N1 Pt1 2.151(7) 2_656
N2 C8 1.349(15) .
N2 C14 1.444(15) .
N3 C25 1.341(12) .
N3 C21 1.361(10) .
C2 C7 1.359(13) .
C2 C3 1.406(15) .
C3 C4 1.367(18) .
C4 C5 1.394(18) .
C5 C6 1.389(13) .
C6 C7 1.381(13) .
C9 C14 1.361(14) .
C9 C10 1.375(15) .
C10 C11 1.375(18) .
C11 C12 1.43(2) .
C12 C13 1.28(2) .
C13 C14 1.350(16) .
C15 C20 1.416(13) .
C15 C16 1.418(13) .
C16 C17 1.380(14) .
C17 C18 1.364(17) .
C18 C19 1.402(17) .
C19 C20 1.403(14) .
C20 C21 1.437(13) .
C21 C22 1.417(14) .
C22 C23 1.392(17) .
C23 C24 1.376(16) .
C24 C25 1.355(14) .
