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_7009826
_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 Cl4 Hg P4 Pt2 S2'
_chemical_formula_weight         1859.80
_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
_cell_angle_alpha                114.7300(10)
_cell_angle_beta                 102.8280(10)
_cell_angle_gamma                98.0100(10)
_cell_formula_units_Z            2
_cell_length_a                   16.43660(10)
_cell_length_b                   17.6321(3)
_cell_length_c                   18.2643(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4523.73(13)
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25360
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.044
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       'Rectangular plate in capillary '
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         17358
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         -0.742
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+17.0344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1894
_refine_ls_wR_factor_obs         0.1695
_reflns_number_observed          12961
_reflns_number_total             17359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003799k.txt
_cod_data_source_block           2
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+17.0344P] 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^)+(0.1072P)^2^+17.0344P] 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        4523.73(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009826