The Chevrel phase HgMo~6~S~8~
Salloum, Diala; Gougeon, Patrick; Potel, Michel; Acta Crystallographica Section E 65 (2009) i34–; doi:10.1107/S1600536809012495

data_2221854
_publ_section_title
;
 The Chevrel phase HgMo~6~S~8~
;
_journal_coeditor_code           WM2226
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i34
_journal_paper_doi               10.1107/S1600536809012495
_journal_volume                  65
_journal_year                    2009
_chemical_formula_structural     'Hg0.973 (Mo6 S8)'
_chemical_formula_sum            'Hg0.973 Mo6 S8'
_chemical_formula_weight         1027.3
_chemical_name_systematic        ?
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.4319(3)
_cell_length_b                   9.4319(3)
_cell_length_c                   10.7028(3)
_cell_measurement_reflns_used    7043
_cell_measurement_temperature    293
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.04
_cell_volume                     824.57(4)
_computing_cell_refinement       'COLLECT (Nonius, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  'Jana2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_refinement  'Jana2000 (Pet\<r\'i\<cek & Du\<sek, 2000)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5784
_diffrn_reflns_theta_full        39.76
_diffrn_reflns_theta_max         39.76
_diffrn_reflns_theta_min         3.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    21.620
_exptl_absorpt_correction_T_max  0.3842
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.2044(3)
_exptl_crystal_description       'truncated cube'
_exptl_crystal_F_000             1374
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.060
_refine_diff_density_max         2.64
_refine_diff_density_min         -1.57
_refine_ls_extinction_coef       0.020681
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_number_parameters     31
_refine_ls_number_reflns         1121
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s^2^(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0261
_reflns_number_gt                1069
_reflns_number_total             1121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2226.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2221854
_cod_database_fobs_code          2221854