Boron bis-(4-methylbenzoxazol-2-yl)-methanide complexes.
Wang, Xiaobai; Rüttger, Franziska; Kretsch, Johannes; Kreyenschmidt, Anne; Herbst-Irmer, Regine; Stalke, Dietmar; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8264–8268; doi:10.1039/d4dt00522h

data_7715730
_publ_section_title
;
 Boron bis-(4-methylbenzoxazol-2-yl)-methanide complexes.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8264
_journal_page_last               8268
_journal_paper_doi               10.1039/d4dt00522h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C17 H13 B Br2 N2 O2'
_chemical_formula_sum            'C17 H13 B Br2 N2 O2'
_chemical_formula_weight         447.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.877(2)
_cell_length_b                   14.447(3)
_cell_length_c                   7.970(2)
_cell_measurement_reflns_used    8421
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.47
_cell_measurement_theta_min      2.5615
_cell_volume                     790.1(3)
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_collection       'Bruker APEX2 v2012.2'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21013
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.749
_diffrn_reflns_theta_min         2.561
_diffrn_source                   'INCOATEC Microsource'
_exptl_absorpt_coefficient_mu    5.142
_exptl_absorpt_correction_T_max  0.745941
_exptl_absorpt_correction_T_min  0.599980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs Ver 2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_description       plate
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 1395 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.002(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4055
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.1539P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0686
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                3507
_reflns_number_total             4055
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00522h2.cif
_cod_data_source_block           twin5
_cod_depositor_comments
'Adding full bibliography for 7715728--7715731.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7715730
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.328
_shelx_estimated_absorpt_t_max   0.561
_shelx_res_checksum              14998