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_2018258
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.69(3)
_cell_angle_beta                 98.29(3)
_cell_angle_gamma                87.45(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5043(13)
_cell_length_b                   9.6449(11)
_cell_length_c                   10.4428(14)
_cell_measurement_reflns_used    3491
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.58
_cell_volume                     1045.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2001)'
_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      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6000 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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3693
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0806P)^2^+0.3393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                2774
_reflns_number_total             3693
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mx3055.cif
_cod_data_source_block           b-I
_cod_database_code               2018258