Cluster carbonyls of the [Re6(μ3-Se)8]2+ core: synthesis, structural characterization, and computational analysis
Orto, Peter J.; Nichol, Gary S.; Okumura, Noriko; Evans, Dennis H.; Arratia-Pérez, Ramiro; Ramirez-Tagle, Rodrigo; Wang, Ruiyao; Zheng, Zhiping; Dalton Transactions  (2008) 4247–4253; doi:10.1039/b806973e

data_7004439
_publ_section_title
;
 Cluster carbonyls of the [Re6(\m3-Se)8]2+ core: synthesis, structural
 characterization, and computational analysis
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              4247
_journal_page_last               4253
_journal_paper_doi               10.1039/b806973e
_journal_year                    2008
_chemical_formula_moiety         'C31 H75 O P5 Re6 Se8 2+, 2 Sb F6 -'
_chemical_formula_sum            'C31 H75 F12 O P5 Re6 Sb2 Se8'
_chemical_formula_weight         2839.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 103.052(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5933(13)
_cell_length_b                   13.7409(13)
_cell_length_c                   18.5607(17)
_cell_measurement_reflns_used    7241
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.15
_cell_volume                     3377.3(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 1999)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.979
_exptl_absorpt_correction_T_max  0.5021
_exptl_absorpt_correction_T_min  0.0831
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2007/4; Sheldrick, 1996'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.835
_refine_diff_density_min         -4.881
_refine_diff_density_rms         0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6149
_refine_ls_number_restraints     266
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+78.9899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                4494
_reflns_number_total             6149
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b806973e.txt
_cod_data_source_block           zz165
_cod_original_cell_volume        3377.3(5)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7004439