Ternary Nanoclusters of CuHgS, CuHgSe, and CuInS
Diem T. T. Tran; Lianne M. C. Beltran; Collin M. Kowalchuk; Nicholas R. Trefiak; Nicholas J. Taylor; John F. Corrigan; Inorganic Chemistry 41 (2002) 5693–5698; doi:10.1021/ic0110528

data_4318743
_publ_section_title
;
 Ternary Nanoclusters of CuHgS, CuHgSe, and CuInS
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5693
_journal_page_last               5698
_journal_paper_doi               10.1021/ic0110528
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C162 H378 Cu20 Hg15 P18 Se25'
_chemical_formula_weight         9137.75
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.7830(6)
_cell_length_b                   23.7830(6)
_cell_length_c                   43.2493(9)
_cell_measurement_temperature    200(2)
_cell_volume                     21185.7(9)
_computing_cell_refinement       'STOE IPDS CELL SOFTWARE'
_computing_data_collection       'STOE IPDS COLLECT SOFTWARE'
_computing_data_reduction        'STOE IPDS INTEGRATE SOFTWARE'
_computing_molecular_graphics    'Shakal 99'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Phi frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            8288
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    12.940
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             12750
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.121
_refine_diff_density_min         -4.061
_refine_diff_density_rms         0.558
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     81
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1215P)^2^+923.0626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2094
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                5769
_reflns_number_total             8288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110528_2.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4318743