Formation and structural relationship of electroactive PtII–HgII polymetallic sulfide aggregates
Li, Zhaohui; Xu, Xingling; Khoo, Soo Beng; Mok, K. F.; Hor, T. S. Andy; Journal of the Chemical Society, Dalton Transactions  (2000) 2901–; doi:10.1039/b003799k

data_7009828
_publ_section_title
;
 Formation and structural relationship of electroactive PtII--HgII
 polymetallic sulfide aggregates
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2901
_journal_paper_doi               10.1039/b003799k
_journal_year                    2000
_chemical_formula_sum            'C148.5 H133 Cl9 Hg O10 P8 Pt4 S4'
_chemical_formula_weight         3753.55
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.432(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.0244(5)
_cell_length_b                   19.6785(3)
_cell_length_c                   28.0765(5)
_cell_measurement_temperature    293(2)
_cell_volume                     16243.7(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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48725
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    4.704
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.716
_exptl_absorpt_correction_type   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular crystal fragment in capillary'
_exptl_crystal_F_000             7332
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.133
_refine_diff_density_min         -2.428
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     849
_refine_ls_number_reflns         17893
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+173.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                11862
_reflns_number_total             17893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003799k.txt
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        16243.7(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C148.50 H133 Cl9 Hg O10 P8 Pt4 S4'
_cod_database_code               7009828