Structure of 1,3,5,7-tetranitro-3,7-diazabicyclo-[3.3.0]octane. Structure solution from molecular packing analysis
Ammon, H. L.; Du, Z.; Gilardi, R. D.; Dave, P. R.; Forohar, F.; Axenrod, T.; Acta Crystallographica Section B 52 (1996) 352–356; doi:10.1107/S0108768195010652

data_2101488
_publ_section_title
;
 Structure of 1,3,5,7-tetranitro-3,7-diazabicyclo-[3.3.0]octane.
 Structure solution from molecular packing analysis
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              352
_journal_page_last               356
_journal_paper_doi               10.1107/S0108768195010652
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C6 H8 N6 O8'
_chemical_formula_weight         292.16
_chemical_name_systematic
;
 1,3,5,7-tetranitro-3,7-diazabicyclo[3.3.0]octane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.559(2)
_cell_length_b                   8.0180(10)
_cell_length_c                   11.697(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    223
_cell_measurement_theta_max      72.8
_cell_measurement_theta_min      51.2
_cell_volume                     1073.5(3)
_computing_cell_refinement       'P3 program (Siemens)'
_computing_data_collection       'P3 program (Siemens)'
_computing_data_reduction        'XDISK program (Siemens)'
_computing_structure_refinement
'TEXSAN program (Molecular Structure Corp., 1989)'
_computing_structure_solution    'MOLPAK program (Holden, Du & Ammon, 1993)'
_diffrn_ambient_temperature      223
_diffrn_measurement_device       'Siemens R3m/V diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    22.9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1676
_diffrn_reflns_theta_max         56.1
_diffrn_reflns_theta_min         3.8
_diffrn_standards_decay_%        -2.2
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.43
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       'irreg section of plate'
_exptl_crystal_F_000             600.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.7(1)x10^-5^
_refine_ls_extinction_method     Zacharisen
_refine_ls_goodness_of_fit_obs   2.06
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         1118
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.03Fo)^2^]U
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.044
_reflns_number_observed          1118
_reflns_number_total             1537
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            fg0002.cif
_cod_data_source_block           fg0002
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.03Fo)^2^]U' 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^)+(0.03Fo)^2^]U'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2101488