Syntheses and Structural, Physical, and Theoretical Studies of the Novel Isostructural Mo9 Cluster Compounds Ag2.6CsMo9Se11, Ag4.1ClMo9Se11, and h-Mo9Se11 with Tunnel Structures
Patrick Gougeon; Michel Potel; Régis Gautier; Inorganic Chemistry 43 (2004) 1257–1263; doi:10.1021/ic035319+

data_4327372
_publ_section_title
;
 Syntheses and Structural, Physical, and Theoretical Studies of the Novel
 Isostructural Mo9 Cluster Compounds Ag2.6CsMo9Se11, Ag4.1ClMo9Se11, and
 h-Mo9Se11 with Tunnel Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1257
_journal_page_last               1263
_journal_paper_doi               10.1021/ic035319+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Ag4.13 Cl Mo9 Se11'
_chemical_formula_weight         2212.97
_chemical_name_systematic
;
 ?
;
_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_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            2
_cell_length_a                   10.0321(2)
_cell_length_b                   10.0321(2)
_cell_length_c                   11.8734(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1034.88(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            55700
_diffrn_reflns_theta_full        50.37
_diffrn_reflns_theta_max         50.37
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    28.515
_exptl_crystal_density_diffrn    7.102
_exptl_crystal_F_000             1926
_refine_diff_density_max         2.309
_refine_diff_density_min         -2.827
_refine_diff_density_rms         0.372
_refine_ls_extinction_coef       0.00116(11)
_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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         3788
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+7.0185P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                3368
_reflns_number_total             3788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0353192Bsi20031114_084019_2.cif
_cod_data_source_block           ag4.1ClMo9Se11
_cod_database_code               4327372