6-Chloro-2,4-bis(dimethylamino)-1,3,5-trimethylborazine
Rodriguez, Mark A.; Borek, Theodore T.; Acta Crystallographica Section E 69 (2013) o309–; doi:10.1107/S1600536813002420

data_2237358
_publ_section_title
;
 6-Chloro-2,4-bis(dimethylamino)-1,3,5-trimethylborazine
;
_journal_coeditor_code           LH5576
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o309
_journal_paper_doi               10.1107/S1600536813002420
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H21 B3 Cl N5'
_chemical_formula_moiety         'C7 H21 B3 Cl N5'
_chemical_formula_sum            'C7 H21 B3 Cl N5'
_chemical_formula_weight         243.17
_chemical_name_systematic
;
6-Chloro-2,4-bis(dimethylamino)-1,3,5-trimethylborazine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.512(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.493(3)
_cell_length_b                   10.285(3)
_cell_length_c                   15.247(5)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.39
_cell_volume                     1327.7(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    '<i>XSHELL</i> (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9381
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0507P)^2^+0.4074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                1757
_reflns_number_total             2397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5576.cif
_cod_data_source_block           I
_cod_original_cell_volume        1327.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237358
_cod_database_fobs_code          2237358