#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/33/2213317.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213317
loop_
_publ_author_name
'Rodriguez, Mark A.'
'Borek, Theodore T.'
_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       'φ and ω'
_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
_refine_ls_number_parameters     203
_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/[σ²(Fo²)+(0.0599P)²+0.3134P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
B B1 0.6261(3) 0.7074(3) 1.02589(19) 0.0304(6) Uani d . 1
B B2 0.6959(4) 0.7428(4) 0.85369(19) 0.0362(6) Uani d . 1
B B3 0.7750(3) 0.4773(3) 0.96019(19) 0.0310(6) Uani d . 1
B B4 0.3073(4) 0.6356(4) 0.42926(18) 0.0332(6) Uani d . 1
B B5 0.3334(4) 0.6488(4) 0.58748(19) 0.0358(6) Uani d . 1
B B6 0.5722(4) 0.7796(3) 0.44540(19) 0.0329(6) Uani d . 1
C C1 0.8494(4) 0.2067(3) 1.06702(18) 0.0443(6) Uani d . 1
H H1A 0.7824 0.2563 1.1165 0.066 Uiso calc R 1
H H1B 0.9707 0.1945 1.0737 0.066 Uiso calc R 1
H H1C 0.7973 0.0956 1.0737 0.066 Uiso calc R 1
C C2 0.9277(4) 0.2425(3) 0.89643(19) 0.0422(6) Uani d . 1
H H2A 0.9224 0.3209 0.8353 0.063 Uiso calc R 1
H H2B 0.8654 0.1362 0.9034 0.063 Uiso calc R 1
H H2C 1.0501 0.2207 0.8985 0.063 Uiso calc R 1
C C3 0.8137(4) 0.9095(4) 0.30292(18) 0.0497(7) Uani d . 1
H H3A 0.7354 0.8706 0.2694 0.074 Uiso calc R 1
H H3B 0.9260 0.8553 0.2916 0.074 Uiso calc R 1
H H3C 0.8325 1.0322 0.2793 0.074 Uiso calc R 1
C C4 0.8445(4) 0.9189(4) 0.4593(2) 0.0479(7) Uani d . 1
H H4A 0.7826 0.8931 0.5264 0.072 Uiso calc R 1
H H4B 0.8705 1.0406 0.4351 0.072 Uiso calc R 1
H H4C 0.9540 0.8588 0.4534 0.072 Uiso calc R 1
N N1 0.6252(3) 0.8066(2) 0.93346(13) 0.0340(5) Uani d . 1
H H1 0.5810 0.9073 0.9253 0.041 Uiso calc R 1
N N2 0.7702(3) 0.5847(2) 0.86706(13) 0.0357(5) Uani d . 1
H H2 0.8162 0.5487 0.8166 0.043 Uiso calc R 1
N N3 0.6985(2) 0.5480(2) 1.03919(13) 0.0307(4) Uani d . 1
H H3 0.6975 0.4885 1.0975 0.037 Uiso calc R 1
N N4 0.8461(3) 0.3160(2) 0.97372(14) 0.0350(5) Uani d . 1
N N5 0.2374(3) 0.5985(3) 0.52846(13) 0.0354(5) Uani d . 1
H H5 0.1352 0.5446 0.5535 0.043 Uiso calc R 1
N N6 0.4668(3) 0.7245(2) 0.38913(13) 0.0335(4) Uani d . 1
H H6 0.5058 0.7485 0.3270 0.040 Uiso calc R 1
N N7 0.4947(3) 0.7372(3) 0.54697(13) 0.0356(5) Uani d . 1
H H7 0.5515 0.7684 0.5847 0.043 Uiso calc R 1
N N8 0.7352(3) 0.8657(3) 0.40443(14) 0.0374(5) Uani d . 1
Cl Cl1 0.53274(8) 0.78685(8) 1.12721(4) 0.03994(18) Uani d . 1
Cl Cl2 0.68821(12) 0.86972(9) 0.73701(5) 0.0595(2) Uani d . 1
Cl Cl3 0.18580(9) 0.56757(10) 0.35536(4) 0.0503(2) Uani d . 1
Cl Cl4 0.24297(10) 0.59670(10) 0.71343(4) 0.0538(2) Uani d . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N3 B1 N1 120.5(2)
N3 B1 Cl1 120.00(19)
N1 B1 Cl1 119.53(19)
N2 B2 N1 119.8(2)
N2 B2 Cl2 121.5(2)
N1 B2 Cl2 118.6(2)
N4 B3 N2 123.0(2)
N4 B3 N3 122.4(2)
N2 B3 N3 114.7(2)
N6 B4 N5 120.4(2)
N6 B4 Cl3 120.54(19)
N5 B4 Cl3 119.03(19)
N7 B5 N5 120.0(2)
N7 B5 Cl4 121.6(2)
N5 B5 Cl4 118.5(2)
N8 B6 N7 123.2(2)
N8 B6 N6 122.5(2)
N7 B6 N6 114.3(2)
N4 C1 H1A 109.5
N4 C1 H1B 109.5
H1A C1 H1B 109.5
N4 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N4 C2 H2A 109.5
N4 C2 H2B 109.5
H2A C2 H2B 109.5
N4 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
N8 C3 H3A 109.5
N8 C3 H3B 109.5
H3A C3 H3B 109.5
N8 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
N8 C4 H4A 109.5
N8 C4 H4B 109.5
H4A C4 H4B 109.5
N8 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
B1 N1 B2 119.6(2)
B1 N1 H1 120.2
B2 N1 H1 120.2
B2 N2 B3 123.0(2)
B2 N2 H2 118.5
B3 N2 H2 118.5
B1 N3 B3 122.4(2)
B1 N3 H3 118.8
B3 N3 H3 118.8
B3 N4 C1 123.3(2)
B3 N4 C2 124.0(2)
C1 N4 C2 112.7(2)
B4 N5 B5 119.5(2)
B4 N5 H5 120.3
B5 N5 H5 120.3
B4 N6 B6 123.0(2)
B4 N6 H6 118.5
B6 N6 H6 118.5
B5 N7 B6 122.9(2)
B5 N7 H7 118.6
B6 N7 H7 118.6
B6 N8 C3 123.7(2)
B6 N8 C4 123.5(2)
C3 N8 C4 112.7(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
B4 Cl3 1.804(3)
B5 Cl4 1.794(3)
B4 N5 1.412(3)
B4 N6 1.391(4)
B5 N5 1.420(3)
B5 N7 1.401(4)
B6 N6 1.457(3)
B6 N7 1.453(3)
B6 N8 1.405(4)
C3 N8 1.454(3)
C4 N8 1.455(3)
B1 Cl1 1.801(3)
B2 Cl2 1.797(3)
B1 N1 1.411(3)
B1 N3 1.400(3)
B2 N1 1.419(3)
B2 N2 1.398(3)
B3 N2 1.449(3)
B3 N3 1.453(3)
B3 N4 1.411(3)
C1 N4 1.454(3)
C2 N4 1.455(3)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C2 H2A 0.9800
C2 H2B 0.9800
C2 H2C 0.9800
C3 H3A 0.9800
C3 H3B 0.9800
C3 H3C 0.9800
C4 H4A 0.9800
C4 H4B 0.9800
C4 H4C 0.9800
N1 H1 0.8800
N2 H2 0.8800
N3 H3 0.8800
N5 H5 0.8800
N6 H6 0.8800
N7 H7 0.8800
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 11301113
