A variable-temperature study of 1,2-bis(dimethylamino)-1,2-bis(2,6-dimethylanilino)diborane
Batsanov, Andrei S.; Bramham, George; Norman, Nicholas C.; Russell, Christopher A.; Acta Crystallographica Section C 67 (2011) o394–o396; doi:10.1107/S0108270111039230

data_2018259
_publ_section_title
;
 A variable-temperature study of
 1,2-bis(dimethylamino)-1,2-bis(2,6-dimethylanilino)diborane
;
_journal_coeditor_code           MX3055
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o394
_journal_page_last               o396
_journal_paper_doi               10.1107/S0108270111039230
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H32 B2 N4'
_chemical_formula_moiety         'C20 H32 B2 N4'
_chemical_formula_sum            'C20 H32 B2 N4'
_chemical_formula_weight         350.12
_chemical_name_systematic
;
1,2-bis(dimethylamino)-1,2-bis(2,6-dimethylanilino)diborane
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4957(11)
_cell_length_b                   9.6327(10)
_cell_length_c                   10.5554(11)
_cell_measurement_reflns_used    4810
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.90
_cell_measurement_theta_min      2.56
_cell_volume                     1056.6(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'OLEX2 (Version 1.1-\b+++; Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
'OLEX2 (Version 1.1-\b+++; Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXTL (Version 6.12; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.12; Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10983
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0428
_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^)+(0.0582P)^2^+0.1935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                1779
_reflns_number_total             2436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3055.cif
_cod_data_source_block           a-I
_cod_original_cell_volume        1056.63(19)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2018259