Polyhedral azaborane chemistry, 6-(C~5~H~5~N)-<i>arachno</i>-4-NB~8~H~11~
Price, Caroline; Dörfler, Udo; Kennedy, John D.; Thornton-Pett, Mark; Acta Crystallographica Section C 56 (2000) 600–601; doi:10.1107/S0108270100002742

data_2010889
_publ_section_title
;
 Polyhedral azaborane chemistry,
 6-(C~5~H~5~N)-<i>arachno</i>-4-NB~8~H~11~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              600
_journal_page_last               601
_journal_paper_doi               10.1107/S0108270100002742
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C5 H16 B8 N2'
_chemical_formula_sum            'C5 H16 B8 N2'
_chemical_formula_weight         190.68
_chemical_name_systematic        ?
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.36180(10)
_cell_length_b                   10.46000(10)
_cell_length_c                   7.57790(10)
_cell_measurement_temperature    190(2)
_cell_volume                     1138.39(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'KCCD (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX5 (McArdle, 1995)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .953
_diffrn_measured_fraction_theta_max .953
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method       'Area-detector \f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0419
_diffrn_reflns_av_sigmaI/netI    .0209
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26404
_diffrn_reflns_theta_full        30.48
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    .056
_exptl_absorpt_correction_T_max  .9966
_exptl_absorpt_correction_T_min  .9867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             400
_exptl_crystal_size_max          .24
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .06
_refine_diff_density_max         .140
_refine_diff_density_min         -.160
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.5(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          .0365
_refine_ls_R_factor_gt           .0348
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0931
_reflns_number_gt                3077
_reflns_number_total             3204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            br1272.cif
_cod_data_source_block           I
_cod_database_code               2010889
_cod_database_fobs_code          2010889