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_7207733
_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_formula_moiety         'C10 H17 N6 O9.50'
_chemical_formula_sum            'C10 H17 N6 O9.5'
_chemical_formula_weight         373.28
_chemical_name_systematic
;
2,4,6,8,10,12-hexanitrohexaazaisowurtzitane:
1,4-dioxane (1:4) Co-crystal
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                73.897(2)
_cell_angle_beta                 89.527(2)
_cell_angle_gamma                85.057(2)
_cell_formula_units_Z            4
_cell_length_a                   10.3061(3)
_cell_length_b                   10.7691(3)
_cell_length_c                   14.5298(4)
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    150
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1543.38(8)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_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    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Bruker SMART'
_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  0.032
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16796
_diffrn_reflns_theta_full        25.248
_diffrn_reflns_theta_max         26.576
_diffrn_reflns_theta_min         1.459
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.190
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9917
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0710
_refine_ls_shift/su_max          0.0002803
_refine_ls_shift/su_mean         0.0002196
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.05P)^2^ + 2.74P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1526
_refine_ls_wR_factor_gt          0.1482
_refine_ls_wR_factor_ref         0.1526
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -12
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                6066
_reflns_number_total             6375
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.86
_oxford_diffrn_Wilson_scale      59.54
_oxford_refine_ls_r_factor_ref   0.0738
_oxford_refine_ls_scale          0.17619(12)
_oxford_reflns_number_all        6352
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title
;
CL-20:dioxane (1:4) Co-crystal
;
_cod_data_source_file            c2ce05796d.txt
_cod_data_source_block           cl20dxn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 -1 '
_cod_original_formula_sum        'C10 H17 N6 O9.50'
_cod_database_code               7207733