Synthesis and Characterization of Hypoelectronic Rhenaboranes. Analysis of the Geometric and Electronic Structures of Species Following Neither Borane nor Metal Cluster Electron-Counting Paradigms
Boris Le Guennic; Haijun Jiao; Samia Kahlal; Jean-Yves Saillard; Jean-François Halet; Sundargopal Ghosh; Maoyu Shang; Alicia M. Beatty; Arnold L. Rheingold; Thomas P. Fehlner; Journal of the American Chemical Society 126 (2004) 3203–3217; doi:10.1021/ja039770b

data_4112321
_publ_section_title
;
 Synthesis and Characterization of Hypoelectronic Rhenaboranes. Analysis
 of the Geometric and Electronic Structures of Species Following Neither
 Borane nor Metal Cluster Electron-Counting Paradigms
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3203
_journal_page_last               3217
_journal_paper_doi               10.1021/ja039770b
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H36 B7 Cl Re2'
_chemical_formula_weight         760.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.0820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3182(5)
_cell_length_b                   11.6312(7)
_cell_length_c                   23.1331(13)
_cell_measurement_reflns_used    7262
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.485
_cell_volume                     2503.6(2)
_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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15213
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    9.774
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.539
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.182
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+3.8538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                4930
_reflns_number_total             5864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039770bsi20040204_114458_2.cif
_cod_data_source_block           tf500m
_cod_database_code               4112321