Crystal structure of the borabenzene–2,6-lutidine adduct
Kivijärvi, Lauri; Haukka, Matti; Acta Crystallographica Section E 71 (2015) o944–; doi:10.1107/S2056989015020599

data_2241309
_publ_section_title
;
 Crystal structure of the borabenzene--2,6-lutidine adduct
;
_journal_coeditor_code           HB7526
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o944
_journal_paper_doi               10.1107/S2056989015020599
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H14 B N'
_chemical_formula_moiety         'C12 H14 B N'
_chemical_formula_sum            'C12 H14 B N'
_chemical_formula_weight         183.05
_chemical_name_systematic
;
Borabenzene--2,6-lutidine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.008(2)
_cell_length_b                   14.447(3)
_cell_length_c                   7.1360(14)
_cell_measurement_reflns_used    10098
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      1.00
_cell_volume                     1031.8(4)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Bruker, 2008)
;
_computing_data_reduction
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>CHIMERA</i> (Pettersen <i>et al.</i>,  2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7258
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         4.014
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       needle
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0555P)^2^+0.6142P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                1280
_reflns_number_total             1482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7526sup1.cif
_cod_data_source_block           I
_cod_database_code               2241309
_cod_database_fobs_code          2241309
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              80098
_shelx_res_checksum              44442
_shelxl_version_number           2.014