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_4318744
_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            'C72 H180 Cl4 Cu6 In8 P12 S13'
_chemical_formula_weight         3276.18
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.2199(7)
_cell_length_b                   38.2199(7)
_cell_length_c                   36.9701(7)
_cell_measurement_temperature    200(2)
_cell_volume                     54004.5(17)
_computing_cell_refinement       'STOE IPDS CELL SOFTWARE'
_computing_data_collection       'STOE IPDS COLLECT SOFTWARE'
_computing_data_reduction        'STOE IPDS INTEGRATE SOFTWARE'
_computing_molecular_graphics    'Schakal 99'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Phi frames plus omega to complete'
_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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1381
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            31460
_diffrn_reflns_theta_full        22.98
_diffrn_reflns_theta_max         22.98
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             26144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.593
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.492
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         18654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1482
_refine_ls_R_factor_gt           0.1118
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1274P)^2^+3784.1165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3055
_reflns_number_gt                13527
_reflns_number_total             18654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0110528_3.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
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_cod_database_code               4318744