{2,2'-[(Benzylazanediyl)dimethylene]diphenolato}(methanolato)boron
Geng, Yanxia; Wu, Wangsuo; Acta Crystallographica Section E 67 (2011) o1380–; doi:10.1107/S1600536811016990

data_2230273
_publ_section_title
;
 {2,2'-[(Benzylazanediyl)dimethylene]diphenolato}(methanolato)boron
;
_journal_coeditor_code           CV5081
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1380
_journal_paper_doi               10.1107/S1600536811016990
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C22 H22 B N O3'
_chemical_formula_moiety         'C22 H22 B N O3'
_chemical_formula_sum            'C22 H22 B N O3'
_chemical_formula_weight         359.22
_chemical_name_systematic
;
{2,2'-[(Benzylazanediyl)dimethylene]diphenolato}(methanolato)boron
;
_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                 124.054(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5041(14)
_cell_length_b                   10.6029(12)
_cell_length_c                   17.1420(14)
_cell_measurement_reflns_used    2910
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.195
_cell_measurement_theta_min      2.397
_cell_volume                     1882.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_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  0.1539
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11689
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1607
_reflns_number_gt                2558
_reflns_number_total             4540
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv5081.cif
_cod_data_source_block           I
_cod_original_cell_volume        1882.9(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230273
_cod_database_fobs_code          2230273