#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4322187
loop_
_publ_author_name
'Robert T. Paine'
'Wolfgang Koestle'
'Theodore T. Borek'
'Gary L. Wood'
'Eugene A. Pruss'
'Eileen N. Duesler'
'Michael A. Hiskey'
_publ_section_title
;
 Synthesis, Characterization, and Explosive Properties of the
 Nitrogen-Rich Borazine [H3N3B3(N3)3]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3738
_journal_page_last               3743
_journal_paper_doi               10.1021/ic990316b
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'B3 H3 N12'
_chemical_formula_weight         203.57
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                104.62(1)
_cell_angle_beta                 90.26(1)
_cell_angle_gamma                110.74(1)
_cell_formula_units_Z            4
_cell_length_a                   8.579(1)
_cell_length_b                   9.182(1)
_cell_length_c                   12.043(1)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.488
_cell_measurement_theta_min      2.474
_cell_volume                     853.82(17)
_computing_cell_refinement       'Siemens XSCANS, 1991'
_computing_data_collection       'Siemens Xscans, 1991'
_computing_data_reduction        'Siemens XSCANS, 1991'
_computing_molecular_graphics    'Siemens SHELXTL Version 5, 1994'
_computing_publication_material  'Siemens SHELXTL Version 5, 1994'
_computing_structure_refinement  'Siemens SHELXTL Version 5, 1994'
_computing_structure_solution    'Siemens SHELXTL Version 5, 1994'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5015
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        2.3%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   'empirical via \y scans'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    none
_exptl_crystal_description       thin-plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.142
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.193
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0150P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0597
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                1741
_reflns_number_total             2508
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990316b_1.cif
_cod_data_source_block           rtp98a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        853.8(2)
_cod_original_formula_sum        'H3 B3 N12'
_cod_database_code               4322187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.4871(2) 0.2225(2) 0.29104(12) 0.0343(4) Uani 1 d . .
H1A H 0.4747(2) 0.3142(2) 0.31196(12) 0.043 Uiso 1 calc R .
N2 N 0.4457(2) -0.0401(2) 0.32117(12) 0.0374(4) Uani 1 d . .
H2A H 0.4089(2) -0.1089(2) 0.36083(12) 0.047 Uiso 1 calc R .
N3 N 0.5893(2) 0.0365(2) 0.15876(13) 0.0392(4) Uani 1 d . .
H3A H 0.6386(2) 0.0137(2) 0.09838(13) 0.049 Uiso 1 calc R .
B1 B 0.4228(3) 0.1101(2) 0.3561(2) 0.0328(5) Uani 1 d . .
B2 B 0.5278(3) -0.0792(2) 0.2224(2) 0.0358(5) Uani 1 d . .
B3 B 0.5715(3) 0.1894(2) 0.1925(2) 0.0346(5) Uani 1 d . .
N4 N 0.3346(2) 0.1396(2) 0.45850(13) 0.0403(4) Uani 1 d . .
N5 N 0.3168(2) 0.2721(2) 0.48762(13) 0.0406(4) Uani 1 d . .
N6 N 0.2941(2) 0.3884(2) 0.5192(2) 0.0614(5) Uani 1 d . .
N7 N 0.5540(2) -0.2308(2) 0.18019(14) 0.0475(4) Uani 1 d . .
N8 N 0.4961(2) -0.3410(2) 0.22625(14) 0.0448(4) Uani 1 d . .
N9 N 0.4482(2) -0.4504(2) 0.2609(2) 0.0663(6) Uani 1 d . .
N10 N 0.6348(2) 0.3140(2) 0.13204(14) 0.0450(4) Uani 1 d . .
N11 N 0.7207(2) 0.2924(2) 0.05256(15) 0.0442(4) Uani 1 d . .
N12 N 0.8015(3) 0.2849(2) -0.0208(2) 0.0653(6) Uani 1 d . .
N13 N 0.0496(2) 0.2323(2) 0.22708(12) 0.0372(4) Uani 1 d . .
H13A H 0.0708(2) 0.3226(2) 0.21030(12) 0.046 Uiso 1 calc R .
N14 N -0.0726(2) 0.0575(2) 0.35116(12) 0.0366(4) Uani 1 d . .
H14A H -0.1265(2) 0.0403(2) 0.40952(12) 0.046 Uiso 1 calc R .
N15 N 0.0694(2) -0.0329(2) 0.18846(12) 0.0340(4) Uani 1 d . .
H15A H 0.1021(2) -0.1058(2) 0.14733(12) 0.043 Uiso 1 calc R .
B4 B -0.0397(2) 0.2064(2) 0.3230(2) 0.0328(5) Uani 1 d . .
B5 B -0.0179(3) -0.0632(2) 0.2843(2) 0.0331(5) Uani 1 d . .
B6 B 0.1052(3) 0.1150(2) 0.1576(2) 0.0329(5) Uani 1 d . .
N16 N -0.0931(2) 0.3348(2) 0.38786(13) 0.0406(4) Uani 1 d . .
N17 N -0.1747(2) 0.3142(2) 0.46958(14) 0.0375(4) Uani 1 d . .
N18 N -0.2517(2) 0.3060(2) 0.5452(2) 0.0539(5) Uani 1 d . .
N19 N -0.0560(2) -0.2114(2) 0.32044(14) 0.0477(4) Uani 1 d . .
N20 N -0.0139(2) -0.3206(2) 0.26312(14) 0.0449(4) Uani 1 d . .
N21 N 0.0193(2) -0.4276(2) 0.2178(2) 0.0623(5) Uani 1 d . .
N22 N 0.1983(2) 0.1360(2) 0.05817(13) 0.0392(4) Uani 1 d . .
N23 N 0.2223(2) 0.2634(2) 0.03032(13) 0.0421(4) Uani 1 d . .
N24 N 0.2481(3) 0.3728(2) -0.0028(2) 0.0656(5) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 N1 B3 122.2(2) . . ?
B1 N1 H1A 118.90(10) . . ?
B3 N1 H1A 118.90(10) . . ?
B2 N2 B1 121.5(2) . . ?
B2 N2 H2A 119.24(10) . . ?
B1 N2 H2A 119.24(10) . . ?
B2 N3 B3 121.6(2) . . ?
B2 N3 H3A 119.22(10) . . ?
B3 N3 H3A 119.22(10) . . ?
N1 B1 N2 118.3(2) . . ?
N1 B1 N4 123.9(2) . . ?
N2 B1 N4 117.8(2) . . ?
N3 B2 N2 118.4(2) . . ?
N3 B2 N7 116.7(2) . . ?
N2 B2 N7 124.8(2) . . ?
N1 B3 N3 118.0(2) . . ?
N1 B3 N10 118.0(2) . . ?
N3 B3 N10 124.0(2) . . ?
N5 N4 B1 116.64(15) . . ?
N6 N5 N4 175.4(2) . . ?
N8 N7 B2 120.8(2) . . ?
N9 N8 N7 173.8(2) . . ?
N11 N10 B3 118.5(2) . . ?
N12 N11 N10 174.4(2) . . ?
B4 N13 B6 122.36(15) . . ?
B4 N13 H13A 118.82(10) . . ?
B6 N13 H13A 118.82(10) . . ?
B5 N14 B4 121.0(2) . . ?
B5 N14 H14A 119.51(10) . . ?
B4 N14 H14A 119.51(10) . . ?
B5 N15 B6 122.1(2) . . ?
B5 N15 H15A 118.94(10) . . ?
B6 N15 H15A 118.94(10) . . ?
N13 B4 N14 118.5(2) . . ?
N13 B4 N16 117.8(2) . . ?
N14 B4 N16 123.6(2) . . ?
N15 B5 N14 118.6(2) . . ?
N15 B5 N19 124.4(2) . . ?
N14 B5 N19 117.1(2) . . ?
N13 B6 N15 117.4(2) . . ?
N13 B6 N22 124.5(2) . . ?
N15 B6 N22 118.0(2) . . ?
N17 N16 B4 119.4(2) . . ?
N18 N17 N16 174.7(2) . . ?
N20 N19 B5 119.1(2) . . ?
N21 N20 N19 173.9(2) . . ?
N23 N22 B6 116.80(15) . . ?
N24 N23 N22 174.4(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 B1 1.411(2) . ?
N1 B3 1.416(2) . ?
N1 H1A 0.86 . ?
N2 B2 1.419(2) . ?
N2 B1 1.420(2) . ?
N2 H2A 0.86 . ?
N3 B2 1.419(2) . ?
N3 B3 1.423(2) . ?
N3 H3A 0.86 . ?
B1 N4 1.467(2) . ?
B2 N7 1.453(2) . ?
B3 N10 1.455(2) . ?
N4 N5 1.242(2) . ?
N5 N6 1.125(2) . ?
N7 N8 1.229(2) . ?
N8 N9 1.127(2) . ?
N10 N11 1.230(2) . ?
N11 N12 1.129(2) . ?
N13 B4 1.412(2) . ?
N13 B6 1.414(2) . ?
N13 H13A 0.86 . ?
N14 B5 1.420(2) . ?
N14 B4 1.424(2) . ?
N14 H14A 0.86 . ?
N15 B5 1.412(2) . ?
N15 B6 1.427(2) . ?
N15 H15A 0.86 . ?
B4 N16 1.460(2) . ?
B5 N19 1.460(2) . ?
B6 N22 1.458(2) . ?
N16 N17 1.225(2) . ?
N17 N18 1.129(2) . ?
N19 N20 1.234(2) . ?
N20 N21 1.128(2) . ?
N22 N23 1.245(2) . ?
N23 N24 1.124(2) . ?
