Synthesis and Characterization of Bicapped Hexagonal Bipyramidal 2,3-Cl2-1,8-{Cp*Re}2B6H4[{Cp*Re}2{μ-η6:η6-1,2-B6H4Cl2}, Cp* = η5-C5Me5]: The Missing Link Connecting (p - 2) Skeletal Electron Pair Hypoelectronic Rhenaboranes and 24-Valence Electron Triple-Decker Complexes
Sundargopal Ghosh; Alicia M. Beatty; Thomas P. Fehlner; Journal of the American Chemical Society 123 (2001) 9188–9189; doi:10.1021/ja0111840

data_4115691
_publ_section_title
;
 Synthesis and Characterization of Bicapped Hexagonal Bipyramidal
 2,3-Cl2-1,8-{Cp*Re}2B6H4[{Cp*Re}2{\m-\h6:\h6-1,2-B6H4Cl2}, Cp* =
 \h5-C5Me5]: The Missing Link Connecting (p - 2) Skeletal Electron Pair
 Hypoelectronic Rhenaboranes and 24-Valence Electron Triple-Decker
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9188
_journal_page_last               9189
_journal_paper_doi               10.1021/ja0111840
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C20 H34 B6 Cl2 Re2'
_chemical_formula_weight         782.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.965(2)
_cell_angle_beta                 89.905(2)
_cell_angle_gamma                85.253(2)
_cell_formula_units_Z            4
_cell_length_a                   10.5106(10)
_cell_length_b                   14.3786(13)
_cell_length_c                   16.7764(16)
_cell_measurement_reflns_used    9390
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.29
_cell_volume                     2526.7(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22535
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.42
_diffrn_standards_decay_%        <2%
_exptl_absorpt_coefficient_mu    9.791
_exptl_absorpt_correction_T_max  0.6035
_exptl_absorpt_correction_T_min  0.4518
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.929
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         11489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0374P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                10139
_reflns_number_total             11489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0111840.cif
_cod_data_source_block           tf201m
_cod_database_code               4115691