1,2-Bis(dimethylamino)-1,2-bis(2,4,6-triisopropylphenyl)diborane(4)
Braunschweig, Holger; Damme, Alexander; Acta Crystallographica Section E 66 (2010) o3367–; doi:10.1107/S1600536810049500

data_2228227
_publ_section_title
;
 1,2-Bis(dimethylamino)-1,2-bis(2,4,6-triisopropylphenyl)diborane(4)
;
_journal_coeditor_code           BR2151
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3367
_journal_paper_doi               10.1107/S1600536810049500
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H58 B2 N2'
_chemical_formula_moiety         'C34 H58 B2 N2'
_chemical_formula_sum            'C34 H58 B2 N2'
_chemical_formula_weight         516.44
_chemical_melting_point          192.11
_chemical_name_systematic
;
1,2-Bis(dimethylamino)-1,2-bis(2,4,6-triisopropylphenyl)diborane(4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.983(3)
_cell_angle_beta                 71.549(3)
_cell_angle_gamma                78.300(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6066(19)
_cell_length_b                   13.919(3)
_cell_length_c                   14.015(3)
_cell_measurement_reflns_used    5619
_cell_measurement_temperature    171(2)
_cell_measurement_theta_max      26.4625
_cell_measurement_theta_min      2.210
_cell_volume                     1737.3(6)
_computing_cell_refinement       '<i>SAINT-Plus-NT</i> (Bruker, 1997)'
_computing_data_collection       '<i>SMART-NT</i> (Bruker, 1997)'
_computing_data_reduction        '<i>SAINT-Plus-NT</i> (Bruker, 1997)'
_computing_molecular_graphics    '<i>XP</i> (Bruker, 1997)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXI CCD'
_diffrn_measurement_method       '\f and \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  0.0616
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19559
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.56
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+0.3205P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1726
_reflns_number_gt                5554
_reflns_number_total             7202
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            br2151.cif
_cod_data_source_block           I
_cod_original_cell_volume        1737.4(6)
_cod_database_code               2228227
_cod_database_fobs_code          2228227