{<i>N</i>',<i>N</i>''-Bis[2,6-bis(1-methylethyl)phenyl]-<i>N</i>,<i>N</i>-dimethylguanidinato-κ^2^<i>N</i>',<i>N</i>''}dibromidoborane
Braunschweig, Holger; Dewhurst, Rian D.; Schwab, Katrin; Wagner, Katharina; Acta Crystallographica Section E 66 (2010) o610–; doi:10.1107/S1600536810004988

data_2225355
_publ_section_title
{<i>N</i>',<i>N</i>''-Bis[2,6-bis(1-methylethyl)phenyl]-<i>N</i>,<i>N</i>-dimethylguanidinato-\k^2^<i>N</i>',<i>N</i>''}dibromidoborane
_journal_coeditor_code           RK2190
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o610
_journal_paper_doi               10.1107/S1600536810004988
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H40 B Br2 N3'
_chemical_formula_moiety         'C27 H40 B Br2 N3'
_chemical_formula_sum            'C27 H40 B Br2 N3'
_chemical_formula_weight         577.23
_chemical_name_systematic
{<i>N</i>',<i>N</i>''-Bis[2,6-bis(1-methylethyl)phenyl]-<i>N</i>,<i>N</i>-dimethylguanidinato-\k^2^<i>N</i>',<i>N</i>''}dibromidoborane
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.505(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.996(3)
_cell_length_b                   16.080(5)
_cell_length_c                   18.464(6)
_cell_measurement_reflns_used    8028
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.26
_cell_volume                     2962.3(16)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      166(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            79220
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.2602257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.95
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.524
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1023P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                6550
_reflns_number_total             7424
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2190.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2225355
_cod_database_fobs_code          2225355