Synthesis, Characterization, and Explosive Properties of the Nitrogen-Rich Borazine [H3N3B3(N3)3]
Robert T. Paine; Wolfgang Koestle; Theodore T. Borek; Gary L. Wood; Eugene A. Pruss; Eileen N. Duesler; Michael A. Hiskey; Inorganic Chemistry 38 (1999) 3738–3743; doi:10.1021/ic990316b

data_4322187
_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       '\w 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/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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