Carbene-Stabilized Diphosphorus: Bidentate Complexation of BH2+
Yuzhong Wang; Yaoming Xie; Mariham Y. Abraham; Pingrong Wei; Henry F. Schaefer; Paul v. R. Schleyer; Gregory H. Robinson; Chem.Commun. 47 (2011) 9224–; doi:10.1039/c1cc13224e

data_7106749
_publ_section_title
;
 Carbene-Stabilized Diphosphorus: Bidentate Complexation of BH2+
;
_journal_name_full               Chem.Commun.
_journal_page_first              9224
_journal_paper_doi               10.1039/c1cc13224e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C62 H97 B3 N4 O2 P2'
_chemical_formula_weight         1024.81
_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                63.054(3)
_cell_angle_beta                 79.702(3)
_cell_angle_gamma                66.638(3)
_cell_formula_units_Z            2
_cell_length_a                   14.459(3)
_cell_length_b                   15.275(3)
_cell_length_c                   16.847(4)
_cell_measurement_reflns_used    7598
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.126
_cell_measurement_theta_min      2.500
_cell_volume                     3045.0(11)
_computing_data_reduction        'Bruker Apex2 software package'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'BRUKER SMART 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34171
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.115
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         11671
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0883P)^2^+0.3162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                9200
_reflns_number_total             11671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc13224e.txt
_cod_data_source_block           j2
_cod_original_cell_volume        3045.1(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7106749