Bis(μ-pyrrolidine-<i>N</i>:<i>N</i>)bis(dibromoboron), [(Br)~2~B(pyrrolidine)~2~B(Br)~2~]
Abu Ali, Hijazi; Goldberg, Israel; Srebnik, Morris; Acta Crystallographica Section C 57 (2001) 770–771; doi:10.1107/S0108270101005388

data_2012039
_publ_section_title
;
 Bis(\m-pyrrolidine-<i>N</i>:<i>N</i>)bis(dibromoboron),
 [(Br)~2~B(pyrrolidine)~2~B(Br)~2~]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              770
_journal_page_last               771
_journal_paper_doi               10.1107/S0108270101005388
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C8 H16 B2 Br4 N2'
_chemical_formula_sum            'C8 H16 B2 Br4 N2'
_chemical_formula_weight         481.49
_chemical_name_systematic
;
Bis(\m-pyrrolidine-N:N)bis(dibromoboron)
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 111.2230(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8750(2)
_cell_length_b                   6.99600(10)
_cell_length_c                   16.4480(3)
_cell_measurement_reflns_used    3271
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.58
_cell_volume                     1381.05(4)
_computing_cell_refinement       'DENZO (Otwinowski, 1985)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean '56 \mm'
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1\% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .041
_diffrn_reflns_av_sigmaI/netI    .036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5628
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.630
_exptl_absorpt_correction_T_max  .341
_exptl_absorpt_correction_T_min  .155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_refine_diff_density_max         .94
_refine_diff_density_min         -.81
_refine_ls_extinction_coef       .00076(17)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          .037
_refine_ls_R_factor_gt           .029
_refine_ls_shift/su_max          .019
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0308P)^2^+3.5877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .069
_reflns_number_gt                2850
_reflns_number_total             3271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln1117.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012039
_cod_database_fobs_code          2012039