1,3-Bis[bis(dimethylamino)]-<i>N</i>-methyldiborylamine
Meller, Anton; Hoppe, Holger; Albers, Thomas; Acta Crystallographica Section C 53 (1997) 1951–1952; doi:10.1107/S0108270197010822

data_2006849
_publ_section_title
;
 1,3-Bis[bis(dimethylamino)]-<i>N</i>-methyldiborylamine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1951
_journal_page_last               1952
_journal_paper_doi               10.1107/S0108270197010822
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C9 H27 B2 N5'
_chemical_formula_moiety         'C9 H27 B2 N5'
_chemical_formula_structural     ((Me2N)2B)2NMe
_chemical_formula_sum            'C9 H27 B2 N5'
_chemical_formula_weight         226.98
_chemical_melting_point          299
_chemical_name_systematic
;
1,3-Bis[bis(dimethylamino)]-N-methyldiborylamine
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.46(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.349(4)
_cell_length_b                   13.981(6)
_cell_length_c                   10.247(4)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1447.7(11)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie 1991a)'
_computing_data_reduction        'REDU4 (Stoe & Cie 1991b)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, Pritzkow & Huttner, 1996)'
_computing_publication_material  SHELXL96
_computing_structure_refinement  'SHELXL96 (Sheldrick 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Stoe--Siemens-AED four-circle'
_diffrn_measurement_method       '\w-2\q scans (Clegg 1981a,b)'
_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  0.046
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4595
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .6
_exptl_crystal_size_min          .6
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.201
_refine_ls_extinction_coef       0.014(4)
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.064
_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
 calc w = 1/[\s^2^(Fo^2^)+(0.0955P)^2^+0.346P]
 where P = (Fo^2^+2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.162
_refine_ls_wR_factor_obs         .149
_reflns_number_observed          1805
_reflns_number_total             2117
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ln1012.cif
_cod_data_source_block           I
_cod_original_cell_volume        1447.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006849