##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
2,4,6-Trichloro-1,3,5-trimethylborazine
;
_chemical_name_common     ?
_chemical_formula_moiety     'C3 H9 B3 Cl3 N3'
_chemical_formula_sum     'C3 H9 B3 Cl3 N3'
_chemical_formula_iupac     'C3 H9 B3 Cl3 N3'
_chemical_formula_weight     225.91
_chemical_melting_point     ?
_symmetry_cell_setting     triclinic
_symmetry_space_group_name_H-M     'P -1'
_symmetry_space_group_name_Hall     '-P 1'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     7.720(4)
_cell_length_b     9.167(5)
_cell_length_c     15.054(8)
_cell_angle_alpha     90.446(12)
_cell_angle_beta     91.727(12)
_cell_angle_gamma     114.380(10)
_cell_volume     969.7(9)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     4305
_cell_measurement_theta_min     2.4
_cell_measurement_theta_max     30.9
_cell_measurement_temperature     100(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.547
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     456
_exptl_absorpt_coefficient_mu     0.888
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2007)'
_exptl_absorpt_correction_T_min     0.6651
_exptl_absorpt_correction_T_max     0.9569
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     100(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART APEX CCD'
_diffrn_measurement_device     '3-circle goniometer'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     9812
_diffrn_reflns_av_R_equivalents     0.0595
_diffrn_reflns_av_sigmaI/netI     0.0887
_diffrn_reflns_theta_min     1.35
_diffrn_reflns_theta_max     29.99
_diffrn_reflns_theta_full     29.99
_diffrn_measured_fraction_theta_max     0.981
_diffrn_measured_fraction_theta_full     0.981
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -20
_diffrn_reflns_limit_l_max     21
_diffrn_standards_number     ?
_diffrn_standards_interval_count     .
_diffrn_standards_interval_time     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger. H atoms were placed
geometrically applying restrains of isotropic
displacement parameters 1.5 times of the attached carbon atom.
;
_reflns_number_total     5513
_reflns_number_gt     3775
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0906
_refine_ls_R_factor_gt     0.0610
_refine_ls_wR_factor_gt     0.1560
_refine_ls_wR_factor_ref     0.1728
_refine_ls_goodness_of_fit_ref     1.022
_refine_ls_restrained_S_all     1.022
_refine_ls_number_reflns     5513
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
            'w = 1/[σ²(Fo²)+(0.0958P)²+0.0723P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.894
_refine_diff_density_min     -0.585
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'SMART (Bruker, 2005)'
_computing_cell_refinement     'SAINT (Bruker, 2005)'
_computing_data_reduction     'SAINT (Bruker, 2005)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'ATOMS (Dowty, 2005)'
_computing_publication_material     'enCIFer (Allen et al.,  2004)'
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
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Cl Cl11 0.73512(13) 0.15475(10) 0.43707(5) 0.0267(2) Uani d . 1 . .
    Cl Cl12 0.82179(13) 0.78156(10) 0.37427(5) 0.0277(2) Uani d . 1 . .
    Cl Cl13 0.68452(13) 0.53493(10) 0.71585(5) 0.0266(2) Uani d . 1 . .
    N N11 0.7664(4) 0.4683(3) 0.41615(16) 0.0196(5) Uani d . 1 . .
    N N12 0.7499(4) 0.6409(3) 0.54139(16) 0.0202(5) Uani d . 1 . .
    N N13 0.7120(4) 0.3594(3) 0.56975(16) 0.0194(5) Uani d . 1 . .
    B B11 0.7372(5) 0.3398(4) 0.4775(2) 0.0189(6) Uani d . 1 . .
    B B12 0.7754(5) 0.6179(4) 0.4491(2) 0.0195(6) Uani d . 1 . .
    B B13 0.7169(5) 0.5096(4) 0.6006(2) 0.0197(6) Uani d . 1 . .
    C C11 0.7896(6) 0.4449(4) 0.32036(19) 0.0260(7) Uani d . 1 . .
    H H11A 0.9217 0.4625 0.3106 0.039 Uiso calc R 1 . .
    H H11B 0.7581 0.5213 0.2857 0.039 Uiso calc R 1 . .
    H H11C 0.7044 0.3354 0.3015 0.039 Uiso calc R 1 . .
    C C12 0.7621(6) 0.7972(4) 0.5763(2) 0.0269(7) Uani d . 1 . .
    H H12A 0.7591 0.8645 0.5265 0.040 Uiso calc R 1 . .
    H H12B 0.8813 0.8511 0.6114 0.040 Uiso calc R 1 . .
    H H12C 0.6541 0.7789 0.6140 0.040 Uiso calc R 1 . .
    C C13 0.6809(5) 0.2273(4) 0.6338(2) 0.0256(7) Uani d . 1 . .
    H H13A 0.5563 0.1959 0.6601 0.038 Uiso calc R 1 . .
    H H13B 0.7808 0.2648 0.6809 0.038 Uiso calc R 1 . .
    H H13C 0.6852 0.1350 0.6023 0.038 Uiso calc R 1 . .
    Cl Cl21 0.56506(13) 0.33268(10) 1.08219(5) 0.0285(2) Uani d . 1 . .
    Cl Cl22 0.00324(13) -0.28065(10) 1.13894(5) 0.02597(19) Uani d . 1 . .
    Cl Cl23 0.17428(14) -0.06954(11) 0.79348(5) 0.0287(2) Uani d . 1 . .
    N N21 0.2749(4) 0.0253(3) 1.09944(15) 0.0195(5) Uani d . 1 . .
    N N22 0.1009(4) -0.1550(3) 0.97015(16) 0.0199(5) Uani d . 1 . .
    N N23 0.3520(4) 0.1197(3) 0.94460(16) 0.0208(5) Uani d . 1 . .
    B B21 0.3843(5) 0.1462(4) 1.0388(2) 0.0196(6) Uani d . 1 . .
    B B22 0.1358(5) -0.1254(4) 1.0643(2) 0.0183(6) Uani d . 1 . .
    B B23 0.2113(6) -0.0326(4) 0.9112(2) 0.0211(7) Uani d . 1 . .
    C C21 0.3086(5) 0.0565(4) 1.19702(19) 0.0255(7) Uani d . 1 . .
    H H21A 0.4276 0.0493 1.2155 0.038 Uiso calc R 1 . .
    H H21B 0.2028 -0.0232 1.2284 0.038 Uiso calc R 1 . .
    H H21C 0.3177 0.1640 1.2114 0.038 Uiso calc R 1 . .
    C C22 -0.0423(5) -0.3115(4) 0.9340(2) 0.0264(7) Uani d . 1 . .
    H H22A -0.1314 -0.3666 0.9802 0.040 Uiso calc R 1 . .
    H H22B 0.0226 -0.3778 0.9149 0.040 Uiso calc R 1 . .
    H H22C -0.1123 -0.2930 0.8831 0.040 Uiso calc R 1 . .
    C C23 0.4641(5) 0.2474(4) 0.8818(2) 0.0272(7) Uani d . 1 . .
    H H23A 0.5060 0.3526 0.9113 0.041 Uiso calc R 1 . .
    H H23B 0.3841 0.2427 0.8291 0.041 Uiso calc R 1 . .
    H H23C 0.5754 0.2303 0.8639 0.041 Uiso calc R 1 . .
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Cl11 B11 . 1.791(4) y
    Cl12 B12 . 1.804(3) y
    Cl13 B13 . 1.787(3) y
    N11 B12 . 1.428(5) y
    N11 B11 . 1.449(4) y
    N11 C11 . 1.483(4) y
    N12 B12 . 1.436(4) y
    N12 B13 . 1.445(4) y
    N12 C12 . 1.487(4) y
    N13 B11 . 1.429(4) y
    N13 B13 . 1.435(4) y
    N13 C13 . 1.498(4) y
    C11 H11A . 0.9800 ?
    C11 H11B . 0.9800 ?
    C11 H11C . 0.9800 ?
    C12 H12A . 0.9800 ?
    C12 H12B . 0.9800 ?
    C12 H12C . 0.9800 ?
    C13 H13A . 0.9800 ?
    C13 H13B . 0.9800 ?
    C13 H13C . 0.9800 ?
    Cl21 B21 . 1.804(4) y
    Cl22 B22 . 1.796(3) y
    Cl23 B23 . 1.793(4) y
    N21 B21 . 1.437(4) y
    N21 B22 . 1.440(5) y
    N21 C21 . 1.489(4) y
    N22 B23 . 1.430(4) y
    N22 B22 . 1.437(4) y
    N22 C22 . 1.489(4) y
    N23 B21 . 1.434(4) y
    N23 B23 . 1.444(5) y
    N23 C23 . 1.498(4) y
    C21 H21A . 0.9800 ?
    C21 H21B . 0.9800 ?
    C21 H21C . 0.9800 ?
    C22 H22A . 0.9800 ?
    C22 H22B . 0.9800 ?
    C22 H22C . 0.9800 ?
    C23 H23A . 0.9800 ?
    C23 H23B . 0.9800 ?
    C23 H23C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    B12 N11 B11 . . 119.4(3) ?
    B12 N11 C11 . . 120.5(2) ?
    B11 N11 C11 . . 120.1(3) ?
    B12 N12 B13 . . 118.4(3) ?
    B12 N12 C12 . . 121.2(3) ?
    B13 N12 C12 . . 120.4(3) ?
    B11 N13 B13 . . 118.5(3) ?
    B11 N13 C13 . . 121.5(3) ?
    B13 N13 C13 . . 120.0(3) ?
    N13 B11 N11 . . 120.9(3) ?
    N13 B11 Cl11 . . 119.6(2) ?
    N11 B11 Cl11 . . 119.5(2) ?
    N11 B12 N12 . . 120.9(3) ?
    N11 B12 Cl12 . . 119.8(2) ?
    N12 B12 Cl12 . . 119.2(3) ?
    N13 B13 N12 . . 121.8(3) ?
    N13 B13 Cl13 . . 118.8(2) ?
    N12 B13 Cl13 . . 119.3(2) ?
    N11 C11 H11A . . 109.5 ?
    N11 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    N11 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    N12 C12 H12A . . 109.5 ?
    N12 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    N12 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
    N13 C13 H13A . . 109.5 ?
    N13 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    N13 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    B21 N21 B22 . . 119.0(3) ?
    B21 N21 C21 . . 119.8(3) ?
    B22 N21 C21 . . 121.1(3) ?
    B23 N22 B22 . . 118.6(3) ?
    B23 N22 C22 . . 120.2(3) ?
    B22 N22 C22 . . 121.1(3) ?
    B21 N23 B23 . . 119.0(3) ?
    B21 N23 C23 . . 120.5(3) ?
    B23 N23 C23 . . 120.5(3) ?
    N23 B21 N21 . . 120.7(3) ?
    N23 B21 Cl21 . . 119.9(2) ?
    N21 B21 Cl21 . . 119.4(2) ?
    N22 B22 N21 . . 121.2(3) ?
    N22 B22 Cl22 . . 119.0(3) ?
    N21 B22 Cl22 . . 119.7(2) ?
    N22 B23 N23 . . 121.3(3) ?
    N22 B23 Cl23 . . 119.2(3) ?
    N23 B23 Cl23 . . 119.5(2) ?
    N21 C21 H21A . . 109.5 ?
    N21 C21 H21B . . 109.5 ?
    H21A C21 H21B . . 109.5 ?
    N21 C21 H21C . . 109.5 ?
    H21A C21 H21C . . 109.5 ?
    H21B C21 H21C . . 109.5 ?
    N22 C22 H22A . . 109.5 ?
    N22 C22 H22B . . 109.5 ?
    H22A C22 H22B . . 109.5 ?
    N22 C22 H22C . . 109.5 ?
    H22A C22 H22C . . 109.5 ?
    H22B C22 H22C . . 109.5 ?
    N23 C23 H23A . . 109.5 ?
    N23 C23 H23B . . 109.5 ?
    H23A C23 H23B . . 109.5 ?
    N23 C23 H23C . . 109.5 ?
    H23A C23 H23C . . 109.5 ?
    H23B C23 H23C . . 109.5 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C13 H13A Cl12 2_666 0.98 3.04 3.846(4) 140.4
    C21 H21C Cl13 2_667 0.98 2.97 3.938(4) 170.1
    C22 H22C Cl13 1_445 0.98 2.99 3.778(4) 138.2
    C21 H21A Cl23 2_657 0.98 3.01 3.942(4) 159.6
    C22 H22B Cl21 2_657 0.98 3.03 3.783(4) 134.2
    C23 H23C Cl22 2_657 0.98 3.09 4.018(5) 158.0
data_global
_journal_date_recd_electronic     2007-09-21
_journal_date_accepted     2007-09-26
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2007
_journal_volume     63
_journal_issue     11
_journal_page_first     o4235
_journal_page_last     o4235
_journal_paper_category     QO
_journal_coeditor_code     WM2148
_publ_contact_author_name     'Jansen, Martin'
_publ_contact_author_address
;
Max Planck Institute for Solid State Research
Heisenbergstrasse 1
D-70569 Stuttgart
Germany
;
_publ_contact_author_email     m.jansen@fkf.mpg.de
_publ_contact_author_fax        .49E-306
_publ_contact_author_phone        .49E-306
_publ_section_title
;
2,4,6-Trichloro-1,3,5-trimethylborazine
;
loop_
    _publ_author_name
    _publ_author_address
    'Weinmann, Markus'
;
Max-Planck-Institut für Festkörperforschung
Heisenbergstrasse 1
70569 Stuttgart
Germany
;
    'Nuss, Jürgen'
;
Max-Planck-Institut für Festkörperforschung
Heisenbergstrasse 1
70569 Stuttgart
Germany
;
    'Jansen, Martin'
;
Max-Planck-Institut für Festkörperforschung
Heisenbergstrasse 1
70569 Stuttgart
Germany
;
