#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/98/2209839.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_2209839
loop_
_publ_author_name
'Rodriguez, Mark A.'
'Borek, Theodore T.'
_publ_section_title
;
 2,4,6-Tris(dimethylamino)-1,3,5-trimethylborazine
;
_journal_coeditor_code           FL2036
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3341
_journal_page_last               o3343
_journal_paper_doi               10.1107/S1600536806026560
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C9 H27 B3 N6'
_chemical_formula_moiety         'C9 H27 B3 N6'
_chemical_formula_sum            'C9 H27 B3 N6'
_chemical_formula_weight         251.80
_chemical_name_systematic
;
2,4,6-Tris(dimethylamino)-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           SHELXL-97
_cell_angle_alpha                119.045(3)
_cell_angle_beta                 100.581(4)
_cell_angle_gamma                99.473(3)
_cell_formula_units_Z            2
_cell_length_a                   8.998(2)
_cell_length_b                   10.043(2)
_cell_length_c                   10.098(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.35
_cell_volume                     749.2(3)
_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, 1998)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0215
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5393
_diffrn_reflns_theta_full        25.28
_diffrn_reflns_theta_max         25.28
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        '< 2'
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+0.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                2404
_reflns_number_total             2664
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl2036.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               2209839
_cod_database_fobs_code          2209839
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 0.2311(2) 0.6818(2) 0.0132(2) 0.0234(4) Uani d . 1
B B2 0.2600(2) 0.8299(2) 0.3067(2) 0.0230(4) Uani d . 1
B B3 0.2476(2) 0.9709(2) 0.1605(2) 0.0230(4) Uani d . 1
N N1 0.28090(15) 0.70056(15) 0.16755(15) 0.0235(3) Uani d . 1
N N2 0.23464(15) 0.96438(15) 0.29962(15) 0.0234(3) Uani d . 1
N N3 0.20508(15) 0.81796(15) 0.00949(15) 0.0240(3) Uani d . 1
N N4 0.21136(16) 0.53463(15) -0.13062(15) 0.0269(3) Uani d . 1
N N5 0.26783(16) 0.82451(15) 0.44699(15) 0.0271(3) Uani d . 1
N N6 0.29744(16) 1.11791(15) 0.17078(15) 0.0273(3) Uani d . 1
C C1 0.3793(2) 0.6050(2) 0.1889(2) 0.0320(4) Uani d . 1
H H1A 0.3113 0.5069 0.1703 0.048 Uiso calc R 1
H H1B 0.4522 0.6665 0.2976 0.048 Uiso calc R 1
H H1C 0.4401 0.5780 0.1131 0.048 Uiso calc R 1
C C2 0.1497(2) 1.0631(2) 0.3999(2) 0.0316(4) Uani d . 1
H H2A 0.0776 0.9989 0.4235 0.047 Uiso calc R 1
H H2B 0.0889 1.1030 0.3438 0.047 Uiso calc R 1
H H2C 0.2259 1.1533 0.4996 0.047 Uiso calc R 1
C C3 0.0937(2) 0.7941(2) -0.13168(19) 0.0327(4) Uani d . 1
H H3A 0.1523 0.8065 -0.1997 0.049 Uiso calc R 1
H H3B 0.0354 0.8732 -0.0984 0.049 Uiso calc R 1
H H3C 0.0189 0.6867 -0.1910 0.049 Uiso calc R 1
C C4 0.2469(2) 0.5267(2) -0.26813(19) 0.0314(4) Uani d . 1
H H4A 0.2929 0.6348 -0.2430 0.047 Uiso calc R 1
H H4B 0.1494 0.4742 -0.3578 0.047 Uiso calc R 1
H H4C 0.3226 0.4656 -0.2966 0.047 Uiso calc R 1
C C5 0.1609(2) 0.37864(19) -0.1518(2) 0.0320(4) Uani d . 1
H H5A 0.2505 0.3346 -0.1539 0.048 Uiso calc R 1
H H5B 0.0755 0.3073 -0.2523 0.048 Uiso calc R 1
H H5C 0.1228 0.3888 -0.0634 0.048 Uiso calc R 1
C C6 0.2119(2) 0.6779(2) 0.4421(2) 0.0347(4) Uani d . 1
H H6A 0.1587 0.5904 0.3315 0.052 Uiso calc R 1
H H6B 0.1373 0.6901 0.5038 0.052 Uiso calc R 1
H H6C 0.3019 0.6539 0.4877 0.052 Uiso calc R 1
C C7 0.3285(2) 0.9631(2) 0.60775(19) 0.0327(4) Uani d . 1
H H7A 0.3827 1.0553 0.6064 0.049 Uiso calc R 1
H H7B 0.4031 0.9424 0.6741 0.049 Uiso calc R 1
H H7C 0.2405 0.9854 0.6513 0.049 Uiso calc R 1
C C8 0.3466(2) 1.27234(19) 0.3192(2) 0.0332(4) Uani d . 1
H H8A 0.2594 1.3200 0.3263 0.050 Uiso calc R 1
H H8B 0.4384 1.3426 0.3221 0.050 Uiso calc R 1
H H8C 0.3750 1.2583 0.4092 0.050 Uiso calc R 1
C C9 0.3178(3) 1.1302(2) 0.0368(2) 0.0406(5) Uani d . 1
H H9A 0.3302 1.0304 -0.0441 0.061 Uiso calc R 1
H H9B 0.4121 1.2184 0.0736 0.061 Uiso calc R 1
H H9C 0.2246 1.1501 -0.0091 0.061 Uiso calc R 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N4 B1 N3 121.10(14)
N4 B1 N1 121.51(14)
N3 B1 N1 117.38(14)
N5 B2 N2 121.54(14)
N5 B2 N1 120.85(14)
N2 B2 N1 117.60(14)
N6 B3 N2 121.66(14)
N6 B3 N3 121.57(14)
N2 B3 N3 116.77(14)
B1 N1 B2 121.23(13)
B1 N1 C1 118.96(13)
B2 N1 C1 118.90(13)
B2 N2 B3 118.53(13)
B2 N2 C2 119.83(13)
B3 N2 C2 118.81(13)
B1 N3 B3 118.56(13)
B1 N3 C3 119.72(13)
B3 N3 C3 118.76(13)
B1 N4 C4 123.26(13)
B1 N4 C5 123.93(13)
C4 N4 C5 112.75(13)
B2 N5 C6 122.95(13)
B2 N5 C7 124.42(14)
C6 N5 C7 112.62(13)
B3 N6 C8 123.43(14)
B3 N6 C9 123.56(14)
C8 N6 C9 112.81(13)
N1 C1 H1A 109.5
N1 C1 H1B 109.5
H1A C1 H1B 109.5
N1 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
N2 C2 H2A 109.5
N2 C2 H2B 109.5
H2A C2 H2B 109.5
N2 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
N3 C3 H3A 109.5
N3 C3 H3B 109.5
H3A C3 H3B 109.5
N3 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
N4 C4 H4A 109.5
N4 C4 H4B 109.5
H4A C4 H4B 109.5
N4 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
N4 C5 H5A 109.5
N4 C5 H5B 109.5
H5A C5 H5B 109.5
N4 C5 H5C 109.5
H5A C5 H5C 109.5
H5B C5 H5C 109.5
N5 C6 H6A 109.5
N5 C6 H6B 109.5
H6A C6 H6B 109.5
N5 C6 H6C 109.5
H6A C6 H6C 109.5
H6B C6 H6C 109.5
N5 C7 H7A 109.5
N5 C7 H7B 109.5
H7A C7 H7B 109.5
N5 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
N6 C8 H8A 109.5
N6 C8 H8B 109.5
H8A C8 H8B 109.5
N6 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
N6 C9 H9A 109.5
N6 C9 H9B 109.5
H9A C9 H9B 109.5
N6 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 N4 1.435(2) y
B1 N3 1.442(2) y
B1 N1 1.448(2) y
B2 N5 1.433(2) y
B2 N2 1.439(2) y
B2 N1 1.450(2) y
B3 N6 1.417(2) y
B3 N2 1.462(2) y
B3 N3 1.466(2) y
N1 C1 1.471(2) y
N2 C2 1.467(2) y
N3 C3 1.469(2) y
N4 C4 1.449(2) y
N4 C5 1.453(2) y
N5 C6 1.449(2) y
N5 C7 1.450(2) y
N6 C8 1.457(2) y
N6 C9 1.458(2) y
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 ?
C5 H5A 0.9800 ?
C5 H5B 0.9800 ?
C5 H5C 0.9800 ?
C6 H6A 0.9800 ?
C6 H6B 0.9800 ?
C6 H6C 0.9800 ?
C7 H7A 0.9800 ?
C7 H7B 0.9800 ?
C7 H7C 0.9800 ?
C8 H8A 0.9800 ?
C8 H8B 0.9800 ?
C8 H8C 0.9800 ?
C9 H9A 0.9800 ?
C9 H9B 0.9800 ?
C9 H9C 0.9800 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 19657711
