Interpolymetallic Assembly of d8-d10 Sulfide Aggregates from [Pt2(PPh3)4(μ-S)2] and Group 12 Metals
Zhaohui Li; Weiming Zheng; Huang Liu; K. F. Mok; T. S. Andy Hor; Inorganic Chemistry 42 (2003) 8481–8488; doi:10.1021/ic034884+

data_4327489
_publ_section_title
;
 Interpolymetallic Assembly of d8-d10 Sulfide Aggregates from
 [Pt2(PPh3)4(\m-S)2] and Group 12 Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8481
_journal_page_last               8488
_journal_paper_doi               10.1021/ic034884+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C145 H126 O10 P8 Pt4 S6 Zn2'
_chemical_formula_weight         3379.68
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.962(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3719(2)
_cell_length_b                   17.7559(1)
_cell_length_c                   23.7870(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7702.34(14)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44946
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.141
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       'Rectangular prism in capillary'
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.814
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.110
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         16732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_obs          0.0371
_refine_ls_shift/esd_max         -0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+21.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1303
_refine_ls_wR_factor_obs         0.1155
_reflns_number_observed          13242
_reflns_number_total             16734
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0348842Bsi20030725_102827.cif
_cod_data_source_block           kf40
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+21.3384P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+21.3384P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7702.33(14)
_cod_database_code               4327489