4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane (TEX): a nitramine with an exceptionally high density
Karaghiosoff, Konstantin; Klapötke, Thomas M.; Michailovski, Alexej; Holl, Gerhard; Acta Crystallographica Section C 58 (2002) o580–o581; doi:10.1107/S0108270102014774

data_2012939
_publ_section_title
;
 4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane (TEX): a
 nitramine with an exceptionally high density
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o580
_journal_page_last               o581
_journal_paper_doi               10.1107/S0108270102014774
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H6 N4 O8'
_chemical_formula_moiety         'C6 H6 N4 O8'
_chemical_formula_sum            'C6 H6 N4 O8'
_chemical_formula_weight         262.15
_chemical_melting_point          'decomp. > 473'
_chemical_name_common            TEX
_chemical_name_systematic
;
4,10-Dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane
;
_chemical_temperature_decomposition_gt 473
_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                82.37(2)
_cell_angle_beta                 75.05(2)
_cell_angle_gamma                79.46(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8360(12)
_cell_length_b                   7.6404(14)
_cell_length_c                   8.7765(16)
_cell_measurement_reflns_used    3304
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     433.63(14)
_computing_cell_refinement       'CELL in IPDS'
_computing_data_collection       'EXPOSE in IPDS (Stoe & Cie, 1997)'
_computing_data_reduction        'INTEGRATE in IPDS'
_computing_molecular_graphics    'DIAMOND (Brandeburg, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.908
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3698
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0076(6)
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.034
_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/[\s^2^(Fo^2^)+(0.0684P)^2^+0.0238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                1555
_reflns_number_total             1911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1130.cif
_cod_data_source_block           I
_cod_depositor_comments
;
'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition_gt' since the value was
specified 'more than' ('>') a certain temperature. The value
'decomp. > 473' was changed to '473' - it should be numeric
and without a unit designator.

Adriana Daskevic, 2011-06-17

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        433.64(14)
_cod_database_code               2012939
_cod_database_fobs_code          2012939