A high-density thermally stable explosive: octahydro-2,5-bis(nitroimino)imidazo[4,5-<i>d</i>]imidazole
Flippen-Anderson, Judith L.; Kony, Michael; Dagley, Ian J.; Acta Crystallographica Section C 50 (1994) 974–976; doi:10.1107/S010827019400048X

data_2009759
_publ_section_title
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 A high-density thermally stable explosive:
 octahydro-2,5-bis(nitroimino)imidazo[4,5-<i>d</i>]imidazole
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_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              974
_journal_page_last               976
_journal_paper_doi               10.1107/S010827019400048X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H6 N8 O4'
_chemical_formula_sum            'C4 H6 N8 O4'
_chemical_formula_weight         230.17
_chemical_melting_point          599
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.402(2)
_cell_length_b                   27.795(4)
_cell_length_c                   4.1520(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      42.25
_cell_measurement_theta_min      32.85
_cell_volume                     1662.1(5)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1992)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Siemens R3m/V four-circle diffractometer'
_diffrn_measurement_method       'Wykoff scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            398
_diffrn_reflns_theta_max         62.48
_diffrn_reflns_theta_min         6.37
_diffrn_standards_decay_%        'constant during data collection'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.37
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       rod
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.228
_refine_ls_abs_structure_details
'Flack H. D. (1983).  Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.2(10)
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.147
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         380
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.145
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_obs          0.0455
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w=1/[\s^2^(F~o~^2^)+(0.0948P)^2^  +1.2707P]
where P=(F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1279
_refine_ls_wR_factor_obs         0.1238
_reflns_number_observed          363
_reflns_number_total             380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1017.cif
_cod_data_source_block           dag01
_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.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '599 K' was changed to '599' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '599 K' was changed to '599' - the
value should be numeric and without a unit
designator.

'_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2009759