Crystal engineering of energetic materials: Co-crystals of CL-20
Millar, David I. A.; Maynard-Casely, Helen E.; Allan, David R.; Cumming, Adam S.; Lennie, Alistair R.; Mackay, Alexandra J.; Oswald, Iain D. H.; Tang, Chiu C.; Pulham, Colin R.; CrystEngComm 14 (2012) 3742–; doi:10.1039/c2ce05796d

data_7207734
_publ_section_title
;
 Crystal engineering of energetic materials: Co-crystals of CL-20
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3742
_journal_paper_doi               10.1039/c2ce05796d
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C13.33 H15.67 N16 O18.67'
_chemical_formula_sum            'C13.33 H15.67 N16 O18.67'
_chemical_formula_weight         698.70
_chemical_name_systematic        2,4,6,8,10,12-hexanitrohexaazaisowurtzitane:
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-06-23
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90
_cell_angle_beta                 90.092(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.7503(9)
_cell_length_b                   20.5096(13)
_cell_length_c                   23.2073(13)
_cell_measurement_reflns_used    6564
_cell_measurement_temperature    100
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     7496.7(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'Bruker Kappa Apex2'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6564
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4284
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9669
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         6542
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0137647
_refine_ls_shift/su_mean         0.0915928
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.06P)^2^ +48.07P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1336
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1336
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                5629
_reflns_number_total             6564
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0627
_oxford_refine_ls_scale          0.044559(7)
_oxford_reflns_number_all        6542
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'CL-20:g-butyrolactone (1:1) Co-crystal'
_cod_data_source_file            c2ce05796d.txt
_cod_data_source_block           cl20gbl
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 1 c 1 '
_cod_database_code               7207734