2,4,6-Trichloro-1,3,5-trimethylborazine
Weinmann, Markus; Nuss, Jürgen; Jansen, Martin; Acta Crystallographica Section E 63 (2007) o4235–o4235; doi:10.1107/S1600536807047241

data_2216154
_publ_section_title
;
 2,4,6-Trichloro-1,3,5-trimethylborazine
;
_journal_coeditor_code           WM2148
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4235
_journal_page_last               o4235
_journal_paper_doi               10.1107/S1600536807047241
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H9 B3 Cl3 N3'
_chemical_formula_moiety         'C3 H9 B3 Cl3 N3'
_chemical_formula_sum            'C3 H9 B3 Cl3 N3'
_chemical_formula_weight         225.91
_chemical_name_systematic
;
2,4,6-Trichloro-1,3,5-trimethylborazine
;
_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           SHELXL97
_cell_angle_alpha                90.446(12)
_cell_angle_beta                 91.727(12)
_cell_angle_gamma                114.380(10)
_cell_formula_units_Z            4
_cell_length_a                   7.720(4)
_cell_length_b                   9.167(5)
_cell_length_c                   15.054(8)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.9
_cell_measurement_theta_min      2.4
_cell_volume                     969.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'SMART (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'ATOMS (Dowty, 2005)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       '3-circle goniometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0887
_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       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9812
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.9569
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.585
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0958P)^2^+0.0723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1728
_reflns_number_gt                3775
_reflns_number_total             5513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2148.cif
_cod_data_source_block           I
_cod_database_code               2216154
_cod_database_fobs_code          2216154