Na~2.54~Cs~1.14~Mo~9~S~11~, a quaternary reduced molybdenum sulfide containing Mo~9~ clusters.
Salloum, D.; Gougeon, P.; Potel, M.; Acta Crystallographica, Section E 62 (2006) 35–i37; doi:10.1107/S1600536806002984

data_2208196
_publ_section_title
;
Na~2.54~Cs~1.14~Mo~9~S~11~, a quaternary reduced molybdenum sulfide containing
Mo~9~ clusters.
;
_journal_coeditor_code           WM6131
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              35
_journal_page_last               i37
_journal_paper_doi               10.1107/S1600536806002984
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Na2.54 Cs1.14 Mo9 S11'
_chemical_formula_structural     'Na2.54 Cs1.14 Mo9 S11'
_chemical_formula_sum            'Cs1.14 Mo9 Na2.54 S11'
_chemical_formula_weight         1425.92
_chemical_name_systematic
;
Sodium caesium nonamolybdenum undecasulfide
;
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_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                   9.8888(2)
_cell_length_b                   9.8888(2)
_cell_length_c                   11.6398(3)
_cell_measurement_reflns_used    17022
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.12
_cell_measurement_theta_min      2.04
_cell_volume                     985.74(4)
_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)'
_computing_structure_solution
'coordinates taken from an isostructural compound'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f 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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20415
_diffrn_reflns_theta_full        39.95
_diffrn_reflns_theta_max         39.95
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.802
_exptl_absorpt_correction_T_max  0.6780
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaar & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'truncated octahedron'
_exptl_crystal_F_000             1289
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.835
_refine_diff_density_min         -2.101
_refine_ls_extinction_coef       0.00082(11)
_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   1.155
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0145P)^2^+6.9989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                1618
_reflns_number_total             2112
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6131.cif
_cod_database_code               2208196