Planar, Three-Coordinate Boron Monohydrides Ligated by Bis(3-methylindolyl)methanes
Song, Bingxu; Kirschbaum, Kristin; Mason, Mark R.; Organometallics 31 (2012) 191–; doi:10.1021/om2006694

data_4067798
_publ_section_title
;
 Planar, Three-Coordinate Boron Monohydrides Ligated by
 Bis(3-methylindolyl)methanes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              191
_journal_paper_doi               10.1021/om2006694
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C28 H24 B N3'
_chemical_formula_sum            'C28 H24 B N3'
_chemical_formula_weight         413.31
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.970(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.709(4)
_cell_length_b                   22.392(9)
_cell_length_c                   8.758(3)
_cell_measurement_reflns_used    652
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      2.6
_cell_volume                     2144.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker platform with 1K CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10325
_diffrn_reflns_theta_full        23.99
_diffrn_reflns_theta_max         23.99
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1502
_reflns_number_gt                2014
_reflns_number_total             3360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2006694_si_002.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4067798