Crystal structure of tetrakis(m-1-phenyl-1H-tetrazole-5-thiol-N,S)diplatinum(III) — dichloromethane (1:2), Pt2Cl2(C7H5N4S)4 · 2CH2Cl2
Da-Min Tian; Yao-Ling Wang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 609–; doi:

data_8102735
_publ_section_title
;
 Crystal structure of
 tetrakis(m-1-phenyl-1H-tetrazole-5-thiol-N,S)diplatinum(III) ---
 dichloromethane (1:2), Pt2Cl2(C7H5N4S)4 &#x00B7; 2CH2Cl2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C30 H24 Cl6 N16 Pt2 S4'
_chemical_formula_sum            'C30 H24 Cl6 N16 Pt2 S4'
_chemical_formula_weight         1341.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-04-15 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.271(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9844(10)
_cell_length_b                   11.9624(13)
_cell_length_c                   19.843(3)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.69
_cell_volume                     2098.5(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)[10]'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)[9]'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)[8]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15352
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    7.288
_exptl_absorpt_correction_T_max  0.3235
_exptl_absorpt_correction_T_min  0.3235
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.553
_refine_diff_density_min         -1.424
_refine_diff_density_rms         0.245
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0818P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                4103
_reflns_number_total             4774
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3022.cff
_cod_data_source_block           y
_cod_original_cell_volume        2098.5(4)
_cod_original_sg_symbol_H-M      'P1 21/n1'
_cod_database_code               8102735