Ligand-stabilization of an unusual square-based pyramidal geometry of Cd(II) and Zn(II) in an heterometallic {MPt2S2} core (M = Cd, Zn)
Li, Zhaohui; Loh, Zhi-Heng; Audi Fong, S.-W.; Yan, Yaw-Kai; Henderson, William; Mok, K. F.; Hor, T. S. Andy; Journal of the Chemical Society, Dalton Transactions  (2000) 1027–; doi:10.1039/a909254d

data_7009202
_publ_section_title
;
 Ligand-stabilization of an unusual square-based pyramidal geometry of
 Cd(II) and Zn(II) in an heterometallic {MPt2S2} core
 (M&#x2005;=&#x2005;Cd, Zn)
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1027
_journal_paper_doi               10.1039/a909254d
_journal_year                    2000
_chemical_formula_sum            'C82 H68 Cd Cl F6 N2 P5 Pt2 S2'
_chemical_formula_weight         1952.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.110(1)
_cell_angle_beta                 88.390(1)
_cell_angle_gamma                82.842(1)
_cell_formula_units_Z            4
_cell_length_a                   14.5256(5)
_cell_length_b                   20.1188(7)
_cell_length_c                   29.3002(11)
_cell_measurement_temperature    293(2)
_cell_volume                     8433.8(5)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            67852
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular plate in capillary'
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.244
_refine_diff_density_min         -1.617
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1759
_refine_ls_number_reflns         33714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+15.8682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                26677
_reflns_number_total             33714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909254d.txt
_cod_data_source_block           '_[Pt2(PPh3)4((3-S)2CdCl(bipy)][PF6]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        8433.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009202