Rb~4~Mo~21~Se~24~ containing Mo~12~ and Mo~15~ clusters
Picard, S.; Gougeon, P.; Potel, M.; Acta Crystallographica Section C 57 (2001) 335–336; doi:10.1107/S0108270100019466

data_2011903
_publ_section_title
;
 Rb~4~Mo~21~Se~24~ containing Mo~12~ and Mo~15~ clusters
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              335
_journal_page_last               336
_journal_paper_doi               10.1107/S0108270100019466
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Rb4 Mo21 Se24'
_chemical_formula_sum            'Mo21 Rb4 Se24'
_chemical_formula_weight         4251.66
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.5078(2)
_cell_length_b                   9.5078(2)
_cell_length_c                   87.797(2)
_cell_measurement_reflns_used    48971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1
_cell_volume                     6873.4(3)
_computing_cell_refinement       COLLECT
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .990
_diffrn_measured_fraction_theta_max .990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f (\k = 0) plus additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .094
_diffrn_reflns_av_sigmaI/netI    .0931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       158
_diffrn_reflns_limit_l_min       -157
_diffrn_reflns_number            33750
_diffrn_reflns_theta_full        40.22
_diffrn_reflns_theta_max         40.22
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    28.809
_exptl_absorpt_correction_T_max  .468
_exptl_absorpt_correction_T_min  .247
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1987)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             11076
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .04
_refine_diff_density_max         2.960
_refine_diff_density_min         -2.616
_refine_ls_extinction_coef       .000149(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   .959
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         9548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .959
_refine_ls_R_factor_all          .118
_refine_ls_R_factor_gt           .051
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0399P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .117
_reflns_number_gt                5050
_reflns_number_total             9548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1436.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2011903