Crystal structure of bis(3-bromomesityl)(quinolin-1-ium-8-yl)boron(III) tribromide
Son, Jungho; Tamang, Sem Raj; Hoefelmeyer, James D.; Acta Crystallographica Section E 71 (2015) 1114–1116; doi:10.1107/S2056989015015467

data_2241064
_publ_contact_author
; Dr. James D. Hoefelmeyer
Department of Chemistry
University of South Dakota
414 E. Clark St.
Vermillion, SD  57069
USA
;
_publ_section_title
;
 Crystal structure of bis(3-bromomesityl)(quinolin-1-ium-8-yl)boron(III)
 tribromide
;
_journal_coeditor_code           HB7403
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1114
_journal_page_last               1116
_journal_paper_doi               10.1107/S2056989015015467
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C27 H26.82 B Br2.18 N + , Br3 -'
_chemical_formula_moiety         'C27 H26.82 B Br2.18 N, Br3'
_chemical_formula_sum            'C27 H26.82 B Br5.18 N'
_chemical_formula_weight         789.66
_chemical_name_systematic
;
Bis(3-bromomesityl)(quinolin-1-ium-8-yl)boron(III)
tribromide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                79.600(2)
_cell_angle_beta                 85.158(2)
_cell_angle_gamma                87.994(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8469(10)
_cell_length_b                   11.2365(13)
_cell_length_c                   14.7528(18)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.51
_cell_volume                     1437.0(3)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14439
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.482
_diffrn_reflns_theta_min         1.843
_exptl_absorpt_coefficient_mu    7.252
_exptl_absorpt_correction_T_max  0.362
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       Prism
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1194
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+15.1288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                3409
_reflns_number_total             5310
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7403sup1.cf
_cod_data_source_block           I
_cod_database_code               2241064
_shelx_estimated_absorpt_t_min   0.143
_shelx_estimated_absorpt_t_max   0.430
_shelx_hkl_checksum              29771
_shelx_res_checksum              80135
_shelxl_version_number           201.4
_cod_database_fobs_code 2241064