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_7007116
_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            'C73 H0 Mn9 N48 O32.8 Re6'
_chemical_formula_weight         3685.67
_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                 114.856(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.235(5)
_cell_length_b                   18.748(3)
_cell_length_c                   32.554(6)
_cell_measurement_reflns_used    15360
_cell_measurement_temperature    135(2)
_cell_measurement_theta_max      46.500
_cell_measurement_theta_min      4.744
_cell_volume                     16190(5)
_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      135
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            31957
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         1.67
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.204
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             6846
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         3.739
_refine_diff_density_min         -2.053
_refine_diff_density_rms         0.277
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.505(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.845
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         15360
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.845
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                14692
_reflns_number_total             15360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b517707c.txt
_cod_data_source_block           mvb1d
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C73 H0 Mn9 N48 O32.80 Re6'
_cod_database_code               7007116