Site-Differentiated Hexanuclear Rhenium(III) Cyanide Clusters [Re6Se8(PEt3)n(CN)6-n]n-4 (n= 4, 5) and Kinetics of Solvate Ligand Exchange on the Cubic [Re6Se8]2+ Core
Thomas G. Gray; R. H. Holm; Inorganic Chemistry 41 (2002) 4211–4216; doi:10.1021/ic020214c

data_4318320
_publ_section_title
;
 Site-Differentiated Hexanuclear Rhenium(III) Cyanide Clusters
 [Re6Se8(PEt3)n(CN)6-n]n-4 (n= 4, 5) and Kinetics of Solvate Ligand
 Exchange on the Cubic [Re6Se8]2+ Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4211
_journal_page_last               4216
_journal_paper_doi               10.1021/ic020214c
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C13.5 H30 Cl N O0.5 P2 Re3 Se4'
_chemical_formula_weight         1186.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   18.5879(7)
_cell_length_b                   35.3143(13)
_cell_length_c                   18.0726(6)
_cell_measurement_temperature    213(2)
_cell_volume                     11863.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24868
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    17.324
_exptl_crystal_density_diffrn    2.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8480
_refine_diff_density_max         2.518
_refine_diff_density_min         -2.354
_refine_diff_density_rms         0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0910P)^2^+335.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                2718
_reflns_number_total             4034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020214c_1.cif
_cod_data_source_block           sad4
_cod_original_sg_symbol_H-M      'I b c m'
_cod_original_formula_sum        'C13.50 H30 Cl N O0.50 P2 Re3 Se4'
_cod_database_code               4318320