Synthesis, Electronic and Crystal Structures, and Physical Studies of the Superconductor Cs~1Mo12S14, Final Step of the Condensation of the Mo6L8iL6a Unit
Patrick Gougeon; Diala Salloum; Jérôme Cuny; Laurent Le Pollès; Marie Le Floch; Régis Gautier; Michel Potel; Inorganic Chemistry 48 (2009) 8337–8341; doi:10.1021/ic900960g

data_4303040
_publ_section_title
;
Synthesis, Electronic and Crystal Structures, and Physical Studies of the
Superconductor Cs~1Mo12S14, Final Step of the Condensation of the
Mo6L8iL6a Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8337
_journal_page_last               8341
_journal_paper_doi               10.1021/ic900960g
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Cs1.15 Mo12 S14'
_chemical_formula_weight         1752.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.9793(2)
_cell_length_b                   9.9793(2)
_cell_length_c                   6.3730(2)
_cell_measurement_temperature    293(2)
_cell_volume                     549.64(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11243
_diffrn_reflns_theta_full        39.91
_diffrn_reflns_theta_max         39.91
_diffrn_reflns_theta_min         3.97
_exptl_absorpt_coefficient_mu    9.781
_exptl_crystal_density_diffrn    5.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             791
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       0.0179(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         1138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+0.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0323
_reflns_number_gt                1045
_reflns_number_total             1138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900960g_si_001.cif
_cod_data_source_block           cs
_cod_database_code               4303040