Ag~1.91~Cs~1.16~Mo~9~S~11~: a novel quaternary reduced molybdenum sulfide containing Mo~9~ clusters
Salloum, D.; Gougeon, P.; Potel, M.; Acta Crystallographica Section E 61 (2005) i213–i215; doi:10.1107/S1600536805028205

data_2207082
_publ_section_title
;
 Ag~1.91~Cs~1.16~Mo~9~S~11~: a novel quaternary reduced molybdenum
 sulfide containing Mo~9~ clusters
;
_journal_coeditor_code           WM6090
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i213
_journal_page_last               i215
_journal_paper_doi               10.1107/S1600536805028205
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Ag1.91 Cs1.16 Mo9 S11'
_chemical_formula_structural     'Ag1.91 Cs1.16 (Mo9 S11)'
_chemical_formula_sum            'Ag1.91 Cs1.16 Mo9 S11'
_chemical_formula_weight         1576.99
_chemical_name_systematic
;
silver caesium nonamolybdenum undecasulfide
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_primary     isomor
_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            2
_cell_length_a                   9.63660(10)
_cell_length_b                   9.63660(10)
_cell_length_c                   11.6119(3)
_cell_measurement_reflns_used    13553
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.11
_cell_measurement_theta_min      1.70
_cell_volume                     933.86(3)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg, 1998)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16326
_diffrn_reflns_theta_full        39.76
_diffrn_reflns_theta_max         39.76
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.223
_exptl_absorpt_correction_T_max  0.5130
_exptl_absorpt_correction_T_min  0.3934
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.315
_refine_ls_extinction_coef       0.00338(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0146P)^2^+2.105P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                1752
_reflns_number_total             1982
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6090.cif
_cod_data_source_block           I
_cod_database_code               2207082
_cod_database_fobs_code          2207082