Trioxorhena(VII)carborane Anion and Its Methyl-Substituted Analogue: Synthesis, Structure, DFT, and Catalytic Studies
Pichaandi, Kothanda Rama; Fanwick, Phillip E.; Abu-Omar, Mahdi M.; Organometallics 31 (2012) 1888–; doi:10.1021/om201222r

data_4076455
_publ_section_title
;
 Trioxorhena(VII)carborane Anion and Its Methyl-Substituted Analogue:
 Synthesis, Structure, DFT, and Catalytic Studies
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1888
_journal_paper_doi               10.1021/om201222r
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C18 H47 B9 N O3 Re'
_chemical_formula_weight         609.06
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.350(4)
_cell_angle_beta                 78.506(4)
_cell_angle_gamma                62.778(4)
_cell_formula_units_Z            2
_cell_length_a                   11.3208(6)
_cell_length_b                   12.0687(8)
_cell_length_c                   12.5154(5)
_cell_measurement_temperature    150(2)
_cell_volume                     1392.59(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4882
_diffrn_reflns_theta_full        72.02
_diffrn_reflns_theta_max         72.02
_diffrn_reflns_theta_min         3.86
_exptl_absorpt_coefficient_mu    8.661
_exptl_absorpt_correction_T_max  0.4780
_exptl_absorpt_correction_T_min  0.2762
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.013
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0976P)^2^+2.6506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                4772
_reflns_number_total             4882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201222r_si_002.cif
_cod_data_source_block           xl
_cod_original_cell_volume        1392.59(13)
_cod_database_code               4076455