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_7009830
_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            'C73 H62 Cl6 Hg2 P4 Pt2 S2'
_chemical_formula_weight         2131.30
_chemical_name_systematic
; 
 ? 
;
_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                 94.262(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.769(4)
_cell_length_b                   25.453(9)
_cell_length_c                   23.201(9)
_cell_measurement_temperature    293(2)
_cell_volume                     8697(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.796
_diffrn_measured_fraction_theta_max 0.796
_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  0.1392
_diffrn_reflns_av_sigmaI/netI    0.4030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24902
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.779
_exptl_crystal_density_diffrn    0.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1040
_refine_diff_density_max         2.937
_refine_diff_density_min         -2.777
_refine_diff_density_rms         0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         17200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.3091
_refine_ls_R_factor_gt           0.1045
_refine_ls_shift/su_max          0.927
_refine_ls_shift/su_mean         0.057
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1199P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2377
_refine_ls_wR_factor_ref         0.3266
_reflns_number_gt                4961
_reflns_number_total             17200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003799k.txt
_cod_data_source_block           5
_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        8698(5)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7009830