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_4327373
_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            'Ag2.568 Cs Mo9 Se11'
_chemical_formula_weight         2141.9
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.0472
_cell_length_b                   10.0472
_cell_length_c                   11.9548
_cell_volume                     1045.112
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38555
_diffrn_reflns_theta_max         50.33
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    28.401
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.8043
_exptl_crystal_F_000             1862
_refine_diff_density_max         2.39
_refine_diff_density_min         -2.33
_refine_ls_extinction_coef       0.122(7)
_refine_ls_extinction_method
'B-C type 1 gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.47
_refine_ls_goodness_of_fit_ref   1.47
_refine_ls_number_parameters     50
_refine_ls_number_reflns         2651
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0156
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000225F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0446
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                2651
_reflns_number_total             3821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0353192Bsi20031114_084019_3.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        1045.113
_cod_original_formula_sum        'Ag2.568 Cs1 Mo9 Se11'
_cod_database_code               4327373