Rb~5~Mo~27~Se~31~, a novel ternary reduced molybdenum selenide containing Mo~12~ and Mo~15~ clusters
Picard, S.; Gougeon, P.; Potel, M.; Acta Crystallographica Section C 57 (2001) 663–664; doi:10.1107/S0108270101003389

data_2012036
_publ_section_title
;
 Rb~5~Mo~27~Se~31~, a novel ternary reduced molybdenum selenide
 containing Mo~12~ and Mo~15~ clusters
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              663
_journal_page_last               664
_journal_paper_doi               10.1107/S0108270101003389
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Rb5 Mo27 Se31'
_chemical_formula_moiety         'Rb5 Mo27 Se31'
_chemical_formula_sum            'Mo27 Rb5 Se31'
_chemical_formula_weight         5465.49
_chemical_name_systematic
;
pentarubidium heptacosamolybdenum hentriacontaselenium
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.52080(10)
_cell_length_b                   9.52080(10)
_cell_length_c                   37.5113(5)
_cell_measurement_reflns_used    104176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      1
_cell_volume                     2944.69(6)
_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, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans (\k = 0) + additional \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .086
_diffrn_reflns_av_sigmaI/netI    .073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_number            58800
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         1.09
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    28.791
_exptl_absorpt_correction_T_max  .162
_exptl_absorpt_correction_T_min  .090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4746
_exptl_crystal_size_max          .065
_exptl_crystal_size_mid          .050
_exptl_crystal_size_min          .037
_refine_diff_density_max         3.12
_refine_diff_density_min         -2.54
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         6242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          .127
_refine_ls_R_factor_gt           .047
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+3.5266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .120
_reflns_number_gt                3113
_reflns_number_total             6242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1447.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P63/m
_cod_database_code               2012036
_cod_database_fobs_code          2012036