Charge-density studies of energetic materials: CL-20 and FOX-7
Meents, Alke; Dittrich, Birger; Thome, Volker; Johnas, Simone K.; Weckert, Edgar; Acta Crystallographica Section B 64 (2008) 42–49; doi:10.1107/S0108768107055292

data_2103076
_publ_section_title
;
 Charge-density studies of energetic materials: CL-20 and FOX-7
;
_journal_coeditor_code           BS5048
_journal_date_accepted           2007-11-01
_journal_date_recd_electronic    2007-05-19
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              42
_journal_page_last               49
_journal_paper_category          FA
_journal_paper_doi               10.1107/S0108768107055292
_journal_volume                  64
_journal_year                    2008
_chemical_formula_sum            'C2 H4 N4 O4'
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.4850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9220(10)
_cell_length_b                   6.5010(10)
_cell_length_c                   11.2620(10)
_cell_measurement_temperature    100
_cell_volume                     506.77(12)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measurement_device_type  'Beamline E2; HASYLAB-DESY'
_diffrn_measurement_method       'rotation photographs'
_diffrn_radiation_type           synchrotron
_diffrn_reflns_av_R_equivalents  2.7
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_diffrn_reflns_theta_full        33.6
_diffrn_reflns_theta_max         33.6
_exptl_absorpt_coefficient_mu    0.78
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.9410(10)
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.0511
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5329
_reflns_number_total             6093
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bs5048.cif
_cod_data_source_block           FOX7
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_cod_database_code               2103076