A family of octahedral rhenium cluster complexes [Re6Q8(H2O)n(OH)6-n]n-4 (Q=S, Se; n=0-6): structural and pH-dependent spectroscopic studies.
Brylev, Konstantin A.; Mironov, Yuri V.; Yarovoi, Spartak S.; Naumov, Nikolai G.; Fedorov, Vladimir E.; Kim, Sung-Jin; Kitamura, Noboru; Kuwahara, Yusuke; Yamada, Konatsu; Ishizaka, Shoji; Sasaki, Yoichi; Inorganic chemistry 46 (2007) 7414–7422; doi:10.1021/ic7005265

data_4338925
_publ_section_title
;
 A family of octahedral rhenium cluster complexes [Re6Q8(H2O)n(OH)6-n]n-4
 (Q=S, Se; n=0-6): structural and pH-dependent spectroscopic studies.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7414
_journal_page_last               7422
_journal_paper_doi               10.1021/ic7005265
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[Re6Se8(H2O)4(OH)2]'
_chemical_formula_sum            'H10 O6 Re6 Se8'
_chemical_formula_weight         1854.96
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      205
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            4
_cell_length_a                   12.084(4)
_cell_length_b                   12.084(4)
_cell_length_c                   12.084(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1764.5(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1829
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9504
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    57.502
_exptl_absorpt_correction_T_max  0.1611
_exptl_absorpt_correction_T_min  0.1611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    6.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.419
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.533
_refine_ls_extinction_coef       0.000068(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.878
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                456
_reflns_number_total             731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005265-file003.cif
_cod_data_source_block           compound4
_cod_original_cell_volume        1764.7(10)
_cod_database_code               4338925