1,3-Dichloro-5-(dimethylamino)borazine
Rodriguez, Mark A.; Borek, Theodore T.; Acta Crystallographica Section E 63 (2007) o2638–o2638; doi:10.1107/S1600536807018995

data_2213317
_publ_section_title
;
 1,3-Dichloro-5-(dimethylamino)borazine
;
_journal_coeditor_code           FL2128
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2638
_journal_page_last               o2638
_journal_paper_doi               10.1107/S1600536807018995
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C2 H9 B3 Cl2 N4'
_chemical_formula_moiety         'C2 H9 B3 Cl2 N4'
_chemical_formula_sum            'C2 H9 B3 Cl2 N4'
_chemical_formula_weight         192.46
_chemical_melting_point          373
_chemical_name_systematic
;
1,3-Dichloro-5-(dimethylamino)borazine
;
_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
_cell_angle_alpha                74.986(7)
_cell_angle_beta                 77.000(6)
_cell_angle_gamma                88.773(6)
_cell_formula_units_Z            4
_cell_length_a                   7.851(3)
_cell_length_b                   8.215(3)
_cell_length_c                   14.931(5)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      1.45
_cell_volume                     905.6(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'XSHELL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7264
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0599P)^2^+0.3134P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                2965
_reflns_number_total             3675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2128.cif
_cod_data_source_block           I
_cod_original_cell_volume        905.5(6)
_cod_database_code               2213317
_cod_database_fobs_code          2213317