<i>cis</i>-2,4,6,8-Tetranitro-1<i>H</i>,5<i>H</i>-2,4,6,8-tetraazabicyclo[3.3.0]octane, the energetic compound `bicyclo-HMX'
Gilardi, Richard; Flippen-Anderson, Judith L.; Evans, Robin; Acta Crystallographica Section E 58 (2002) o972–o974; doi:10.1107/S1600536802013582

data_2201709
_publ_section_title
;<i>cis</i>-2,4,6,8-Tetranitro-1<i>H</i>,5<i>H</i>-2,4,6,8-tetraazabicyclo[3.3.0]octane,
 the energetic compound `bicyclo-HMX'
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o972
_journal_page_last               o974
_journal_paper_doi               10.1107/S1600536802013582
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C4 H6 N8 O8'
_chemical_formula_moiety         'C4 H6 N8 O8'
_chemical_formula_sum            'C4 H6 N8 O8'
_chemical_formula_weight         294.17
_chemical_name_common            bicyclo-HMX
_chemical_name_systematic
;
cis-2,4,6,8-Tetranitro-1H,5H-2,4,6,8-tetraazabicyclo[3.3.0]octane
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.783(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5979(2)
_cell_length_b                   6.9495(2)
_cell_length_c                   8.9726(2)
_cell_measurement_reflns_used    2531
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      66.8
_cell_measurement_theta_min      5.0
_cell_volume                     524.83(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker 6K CCD area detector'
_diffrn_measurement_method       '\f and \w'
_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  0.027
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2607
_diffrn_reflns_theta_full        66.7
_diffrn_reflns_theta_max         66.7
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.60
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS, V.2.03 (Bruker, 2001).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             300
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'Flack (1983), 484 Friedel pairs'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_coef       0.077(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.15
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.15
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0158P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.090
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                1400
_reflns_number_total             1442
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6116.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2201709
_cod_database_fobs_code          2201709