Symmetry-breaking substitutions of [Re(CN)8]3- into the centered, face-capped octahedral clusters (CH3OH)24M9M'6(CN)48 (M = Mn, Co; M = Mo, W).
Freedman, Danna E.; Bennett, Miriam V.; Long, Jeffrey R.; Dalton transactions (Cambridge, England : 2003)  (2006) 2829–2834; doi:10.1039/b517707c

data_7007119
_publ_section_title
;
 Symmetry-breaking substitutions of [Re(CN)8]3- into the centered,
 face-capped octahedral clusters (CH3OH)24M9M'6(CN)48 (M = Mn, Co; M =
 Mo, W).
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2829
_journal_page_last               2834
_journal_paper_doi               10.1039/b517707c
_journal_year                    2006
_chemical_formula_sum            'C72.5 H110 Mn9 Mo3.12 N48 O30.5 Re2.88'
_chemical_formula_weight         3471.28
_chemical_name_common            na
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.837(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.385(4)
_cell_length_b                   18.742(3)
_cell_length_c                   32.641(5)
_cell_measurement_reflns_used    4282
_cell_measurement_temperature    179
_cell_measurement_theta_max      38.711
_cell_measurement_theta_min      4.329
_cell_volume                     16314(4)
_computing_cell_refinement       'Bruker SAINT v6.36'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v6.36'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      179
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_sigmaI/netI    0.1093
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28158
_diffrn_reflns_theta_full        20.86
_diffrn_reflns_theta_max         20.86
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.089
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6348
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          .07
_refine_diff_density_max         3.267
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.237
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.435
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1623P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2925
_reflns_number_gt                9137
_reflns_number_total             12827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517707c.txt
_cod_data_source_block           df39i
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C72.50 H110 Mn9 Mo3.12 N48 O30.50 Re2.88'
_cod_database_code               7007119