Dicaesium hexamercury heptasulfide
Bugaris, Daniel E.; Ibers, James A.; Acta Crystallographica Section E 64 (2008) i55–i56; doi:10.1107/S1600536808023477

data_2219453
_publ_section_title
;
 Dicaesium hexamercury heptasulfide
;
_journal_coeditor_code           WM2184
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i55
_journal_page_last               i56
_journal_paper_doi               10.1107/S1600536808023477
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cs2 Hg6 S7'
_chemical_formula_structural     'Cs2 Hg6 S7'
_chemical_formula_sum            'Cs2 Hg6 S7'
_chemical_formula_weight         1693.78
_chemical_name_systematic
;
Dicaesium hexamercury heptasulfide
;
_space_group_IT_number           102
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4n -2n'
_symmetry_space_group_name_H-M   'P 42 n m'
_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            2
_cell_length_a                   14.063(3)
_cell_length_b                   14.063(3)
_cell_length_c                   4.1895(18)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.90
_cell_volume                     828.5(4)
_computing_cell_refinement       '<i>APEX2</i> (Bruker, 2006)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2003)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2008)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8644
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    60.559
_exptl_absorpt_correction_T_max  0.1312
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          0.441
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.039
_refine_diff_density_max         2.169
_refine_diff_density_min         -2.294
_refine_ls_abs_structure_details 'Flack (1983), 389 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0.00320(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         956
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+40.9819P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                907
_reflns_number_total             956
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2184.cif
_cod_data_source_block           I
_cod_original_cell_volume        828.6(4)
_cod_database_code               2219453
_cod_database_fobs_code          2219453