#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:30:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179634 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/98/4509816.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4509816
loop_
_publ_author_name
'Tzeng, Biing-Chiau'
'Chiu, Tse-Hao'
'Lin, Sun-Yi'
'Yang, Chieh-Min'
'Chang, Tsung-Yi'
'Huang, Cyong-Huei'
'Chang, A. Hsiu-Hua'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Structural Isomerism of Luminescent Dinuclear Pt(II)-Thiolate Diimines
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5356
_journal_paper_doi               10.1021/cg901100z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C50 H56 N6 Pt2 S4, Cl O4, Cl O4'
_chemical_formula_sum            'C50 H56 Cl2 N6 O8 Pt2 S4'
_chemical_formula_weight         1458.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.0789(7)
_cell_length_b                   12.0789(7)
_cell_length_c                   76.793(6)
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.350
_cell_measurement_theta_min      -28.350
_cell_volume                     11204.1(13)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       'phi-omega scan'
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            49859
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.289
_exptl_absorpt_correction_T_max  0.9016
_exptl_absorpt_correction_T_min  0.4253
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            deep-yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.007
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0790P)²+13.3203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1827
_reflns_number_gt                4200
_reflns_number_total             6854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901100zsup1.cif
_cod_data_source_block           1-a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               4509816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 0.51856(3) 0.37165(3) 0.097913(5) 0.05765(18) Uani 1 1 d .
Cl1 Cl 0.5000 0.7500 0.03698(7) 0.122(2) Uani 1 2 d S
Cl2 Cl 0.0000 0.2500 0.0773(2) 0.180(4) Uani 1 2 d S
S1 S 0.6764(2) 0.3208(3) 0.11253(4) 0.0719(8) Uani 1 1 d .
S2 S 0.7076(3) 0.1833(3) 0.14395(4) 0.0882(10) Uani 1 1 d .
O1 O 0.4500(10) 0.6697(10) 0.02705(16) 0.139(4) Uani 1 1 d .
O2 O 0.426(2) 0.8058(14) 0.0473(3) 0.345(18) Uani 1 1 d .
O3 O 0.0686(17) 0.1546(17) 0.0799(3) 0.109(7) Uani 0.50 1 d P
O4 O 0.0000 0.2500 0.0572(5) 0.34(2) Uani 1 2 d S
O5 O 0.0973(16) 0.281(4) 0.0808(5) 0.23(2) Uani 0.50 1 d P
O6 O 0.0000 0.2500 0.0980(6) 0.62(6) Uani 1 2 d S
N1 N 0.3894(6) 0.4335(7) 0.08389(11) 0.056(2) Uani 1 1 d .
N2 N 0.5878(6) 0.3771(6) 0.07410(10) 0.0516(19) Uani 1 1 d .
N3 N 0.5643(7) 0.1311(7) 0.12061(11) 0.059(2) Uani 1 1 d .
C1 C 0.2879(9) 0.4590(10) 0.08968(15) 0.075(3) Uani 1 1 d .
H1 H 0.2727 0.4471 0.1014 0.090 Uiso 1 1 calc R
C2 C 0.2056(9) 0.5011(10) 0.07960(15) 0.075(3) Uani 1 1 d .
H2 H 0.1367 0.5172 0.0844 0.090 Uiso 1 1 calc R
C3 C 0.2266(9) 0.5197(9) 0.06183(14) 0.069(3) Uani 1 1 d .
C4 C 0.3338(8) 0.4986(9) 0.05609(14) 0.067(3) Uani 1 1 d .
H4 H 0.3534 0.5152 0.0447 0.080 Uiso 1 1 calc R
C5 C 0.4114(8) 0.4533(8) 0.06720(13) 0.053(2) Uani 1 1 d .
C6 C 0.1397(10) 0.5687(12) 0.04990(17) 0.086(4) Uani 1 1 d .
C7 C 0.0279(11) 0.5788(14) 0.05794(19) 0.119(6) Uani 1 1 d .
H7A H 0.0029 0.5071 0.0617 0.179 Uiso 1 1 calc R
H7B H -0.0231 0.6083 0.0495 0.179 Uiso 1 1 calc R
H7C H 0.0317 0.6275 0.0678 0.179 Uiso 1 1 calc R
C8 C 0.1800(13) 0.6762(15) 0.0417(2) 0.143(7) Uani 1 1 d .
H8A H 0.1240 0.7048 0.0341 0.214 Uiso 1 1 calc R
H8B H 0.2464 0.6623 0.0352 0.214 Uiso 1 1 calc R
H8C H 0.1952 0.7293 0.0507 0.214 Uiso 1 1 calc R
C9 C 0.1284(13) 0.4929(16) 0.0342(2) 0.137(7) Uani 1 1 d .
H9A H 0.1078 0.4201 0.0381 0.205 Uiso 1 1 calc R
H9B H 0.1978 0.4893 0.0282 0.205 Uiso 1 1 calc R
H9C H 0.0725 0.5215 0.0266 0.205 Uiso 1 1 calc R
C10 C 0.5216(8) 0.4200(8) 0.06127(14) 0.058(3) Uani 1 1 d .
C11 C 0.5606(8) 0.4258(9) 0.04437(14) 0.064(3) Uani 1 1 d .
H11 H 0.5154 0.4560 0.0358 0.077 Uiso 1 1 calc R
C12 C 0.6639(9) 0.3883(10) 0.03989(14) 0.072(3) Uani 1 1 d .
C13 C 0.7273(9) 0.3460(10) 0.05298(15) 0.076(3) Uani 1 1 d .
H13 H 0.7983 0.3208 0.0505 0.091 Uiso 1 1 calc R
C14 C 0.6878(9) 0.3397(10) 0.06986(14) 0.070(3) Uani 1 1 d .
H14 H 0.7323 0.3087 0.0785 0.084 Uiso 1 1 calc R
C15 C 0.7063(11) 0.3958(15) 0.02109(16) 0.099(5) Uani 1 1 d .
C16 C 0.6367(17) 0.4526(19) 0.0090(2) 0.171(9) Uani 1 1 d .
H16A H 0.6172 0.5238 0.0136 0.256 Uiso 1 1 calc R
H16B H 0.5707 0.4101 0.0070 0.256 Uiso 1 1 calc R
H16C H 0.6754 0.4621 -0.0018 0.256 Uiso 1 1 calc R
C17 C 0.812(2) 0.448(4) 0.0212(3) 0.39(3) Uani 1 1 d .
H17A H 0.8038 0.5233 0.0249 0.585 Uiso 1 1 calc R
H17B H 0.8426 0.4462 0.0097 0.585 Uiso 1 1 calc R
H17C H 0.8600 0.4093 0.0291 0.585 Uiso 1 1 calc R
C18 C 0.726(4) 0.286(2) 0.0142(3) 0.36(3) Uani 1 1 d .
H18A H 0.7883 0.2885 0.0063 0.535 Uiso 1 1 calc R
H18B H 0.6619 0.2609 0.0081 0.535 Uiso 1 1 calc R
H18C H 0.7426 0.2362 0.0236 0.535 Uiso 1 1 calc R
C19 C 0.6380(9) 0.2059(9) 0.12456(13) 0.064(3) Uani 1 1 d .
C20 C 0.5535(10) 0.0523(9) 0.13383(14) 0.065(3) Uani 1 1 d .
C21 C 0.4804(11) -0.0378(11) 0.13380(17) 0.084(4) Uani 1 1 d .
H21 H 0.4332 -0.0495 0.1244 0.101 Uiso 1 1 calc R
C22 C 0.4794(15) -0.1076(12) 0.1477(2) 0.113(5) Uani 1 1 d .
H22 H 0.4297 -0.1665 0.1479 0.136 Uiso 1 1 calc R
C23 C 0.5526(18) -0.0919(15) 0.1617(2) 0.121(6) Uani 1 1 d .
H23 H 0.5514 -0.1414 0.1710 0.146 Uiso 1 1 calc R
C24 C 0.6249(15) -0.0062(13) 0.16195(17) 0.102(5) Uani 1 1 d .
H24 H 0.6713 0.0046 0.1715 0.123 Uiso 1 1 calc R
C25 C 0.6286(12) 0.0663(10) 0.14759(15) 0.080(4) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N3 Pt1 N2 174.6(3) 6_554 .
N3 Pt1 N1 94.8(3) 6_554 .
N2 Pt1 N1 80.0(3) . .
N3 Pt1 S1 89.1(2) 6_554 .
N2 Pt1 S1 96.2(2) . .
N1 Pt1 S1 172.8(2) . .
N3 Pt1 Pt1 84.8(2) 6_554 6_554
N2 Pt1 Pt1 95.5(2) . 6_554
N1 Pt1 Pt1 104.3(2) . 6_554
S1 Pt1 Pt1 81.99(8) . 6_554
O2 Cl1 O2 109(2) 6_564 .
O2 Cl1 O1 105.1(9) 6_564 .
O2 Cl1 O1 112.6(13) . .
O2 Cl1 O1 112.6(13) 6_564 6_564
O2 Cl1 O1 105.1(9) . 6_564
O1 Cl1 O1 112.6(12) . 6_564
O5 Cl2 O5 156(4) 6_454 .
O5 Cl2 O3 70.7(19) 6_454 6_454
O5 Cl2 O3 105.8(17) . 6_454
O5 Cl2 O3 105.8(17) 6_454 .
O5 Cl2 O3 70.7(19) . .
O3 Cl2 O3 164(2) 6_454 .
O5 Cl2 O4 102(2) 6_454 .
O5 Cl2 O4 102(2) . .
O3 Cl2 O4 98.0(11) 6_454 .
O3 Cl2 O4 98.0(11) . .
O5 Cl2 O6 78(2) 6_454 .
O5 Cl2 O6 78(2) . .
O3 Cl2 O6 82.0(11) 6_454 .
O3 Cl2 O6 82.0(11) . .
O4 Cl2 O6 180.000(2) . .
C19 S1 Pt1 104.7(4) . .
C25 S2 C19 90.0(6) . .
Cl2 O6 O5 42.9(13) . 6_454
C5 N1 C1 117.4(9) . .
C5 N1 Pt1 115.0(6) . .
C1 N1 Pt1 127.6(7) . .
C14 N2 C10 118.8(9) . .
C14 N2 Pt1 126.1(7) . .
C10 N2 Pt1 115.0(6) . .
C19 N3 C20 111.5(9) . .
C19 N3 Pt1 123.6(7) . 6_554
C20 N3 Pt1 124.9(8) . 6_554
N1 C1 C2 124.5(11) . .
C1 C2 C3 118.7(10) . .
C4 C3 C2 116.5(10) . .
C4 C3 C6 121.7(10) . .
C2 C3 C6 121.6(10) . .
C5 C4 C3 120.5(10) . .
N1 C5 C4 122.1(9) . .
N1 C5 C10 115.6(8) . .
C4 C5 C10 122.3(10) . .
C7 C6 C9 107.3(13) . .
C7 C6 C3 114.2(11) . .
C9 C6 C3 107.8(10) . .
C7 C6 C8 113.0(12) . .
C9 C6 C8 102.4(13) . .
C3 C6 C8 111.2(12) . .
N2 C10 C11 119.7(9) . .
N2 C10 C5 114.3(9) . .
C11 C10 C5 126.0(10) . .
C12 C11 C10 122.0(10) . .
C13 C12 C11 116.7(10) . .
C13 C12 C15 121.9(10) . .
C11 C12 C15 121.4(10) . .
C12 C13 C14 121.2(10) . .
N2 C14 C13 121.6(10) . .
C17 C15 C16 109(2) . .
C17 C15 C18 105(2) . .
C16 C15 C18 107.5(19) . .
C17 C15 C12 108.6(14) . .
C16 C15 C12 116.4(11) . .
C18 C15 C12 110.3(15) . .
N3 C19 S1 127.9(8) . .
N3 C19 S2 115.0(8) . .
S1 C19 S2 117.1(7) . .
N3 C20 C21 125.9(11) . .
N3 C20 C25 113.9(11) . .
C21 C20 C25 120.2(11) . .
C22 C21 C20 119.1(14) . .
C21 C22 C23 120.7(17) . .
C24 C23 C22 121.4(15) . .
C23 C24 C25 119.0(14) . .
C20 C25 C24 119.6(13) . .
C20 C25 S2 109.5(9) . .
C24 C25 S2 130.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 N3 2.010(8) 6_554
Pt1 N2 2.012(7) .
Pt1 N1 2.037(8) .
Pt1 S1 2.296(3) .
Pt1 Pt1 2.9727(9) 6_554
Cl1 O2 1.368(15) 6_564
Cl1 O2 1.368(15) .
Cl1 O1 1.374(11) .
Cl1 O1 1.374(11) 6_564
Cl2 O5 1.26(2) 6_454
Cl2 O5 1.26(2) .
Cl2 O3 1.433(18) 6_454
Cl2 O3 1.433(18) .
Cl2 O4 1.55(3) .
Cl2 O6 1.59(4) .
S1 C19 1.730(12) .
S2 C25 1.728(14) .
S2 C19 1.731(10) .
O6 O5 1.81(5) 6_454
N1 C5 1.330(12) .
N1 C1 1.340(12) .
N2 C14 1.330(12) .
N2 C10 1.370(12) .
N3 C19 1.304(13) .
N3 C20 1.398(13) .
N3 Pt1 2.010(8) 6_554
C1 C2 1.358(14) .
C2 C3 1.406(15) .
C3 C4 1.391(14) .
C3 C6 1.514(15) .
C4 C5 1.380(13) .
C5 C10 1.463(13) .
C6 C7 1.490(17) .
C6 C9 1.517(19) .
C6 C8 1.524(19) .
C10 C11 1.382(14) .
C11 C12 1.371(14) .
C12 C13 1.363(14) .
C12 C15 1.534(15) .
C13 C14 1.383(14) .
C15 C17 1.42(3) .
C15 C16 1.429(19) .
C15 C18 1.45(3) .
C20 C21 1.401(16) .
C20 C25 1.403(16) .
C21 C22 1.359(18) .
C22 C23 1.41(2) .
C23 C24 1.35(2) .
C24 C25 1.409(17) .
