Heterodi- [MAg, MAu (M = Pd, Pt)], Tri- [PdAg2, PtAg2, PtAu2, Pt2M (M = Ni, Pt, Cd, Hg)], and Tetranuclear (Pt2Ag2, Pt2Au2) 1,1-Ethylenedithiolato Complexes
José Vicente; María Teresa Chicote; Sonia Huertas; Peter G. Jones; Axel K. Fischer; Inorganic Chemistry 40 (2001) 6193–6200; doi:10.1021/ic010488k

data_4320574
_publ_section_title
;
 Heterodi- [MAg, MAu (M = Pd, Pt)], Tri- [PdAg2, PtAg2, PtAu2, Pt2M (M =
 Ni, Pt, Cd, Hg)], and Tetranuclear (Pt2Ag2, Pt2Au2)
 1,1-Ethylenedithiolato Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6193
_journal_page_last               6200
_journal_paper_doi               10.1021/ic010488k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C90 H78 Au2 Cl20 O12 P4 Pt2 S4'
_chemical_formula_weight         3096.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.964(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.058(2)
_cell_length_b                   19.540(3)
_cell_length_c                   22.836(4)
_cell_measurement_reflns_used    7871
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     5373.3(15)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens SMART'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36162
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    6.008
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   'multiple scans (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.222
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         13231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+6.8817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                9976
_reflns_number_total             13231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010488k_1.cif
_cod_data_source_block           hurry
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to the
built-in table from CIF Core dictionary named 'cif_core.dic' version
2.4.1 from 2010-06-29 (23 times).

'_geom_angle_publ_flag' value 'Y'
changed to 'y' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (46
times).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        5373.0(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4320574