Anionic N-Heterocyclic Dicarbene−Borane Binuclear Complexes
Wang, Yuzhong; Xie, Yaoming; Abraham, Mariham Y.; Wei, Pingrong; Schaefer, Henry F.; Schleyer, Paul v. R.; Robinson, Gregory H.; Organometallics 30 (2011) 1303–; doi:10.1021/om2000579

data_4064342
_publ_section_title
;
 Anionic N-Heterocyclic Dicarbene&#x2212;Borane Binuclear Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1303
_journal_paper_doi               10.1021/om2000579
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C45 H77 B2 Li N2 O3'
_chemical_formula_weight         722.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.847(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.798(6)
_cell_length_b                   22.113(12)
_cell_length_c                   20.838(11)
_cell_measurement_reflns_used    5440
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.015
_cell_measurement_theta_min      2.350
_cell_volume                     4870(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'BRUKER APEX II'
_diffrn_measurement_method       'OMEGA SCAN'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38657
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1089P)^2^+0.3504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2163
_reflns_number_gt                4289
_reflns_number_total             8582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2000579_si_004.cif
_cod_data_source_block           j1
_cod_original_cell_volume        4870(4)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4064342