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_7207732
_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         'C12 H20 N14 O14'
_chemical_formula_sum            'C12 H20 N14 O14'
_chemical_formula_weight         584.38
_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
_cell_angle_alpha                113.73(3)
_cell_angle_beta                 106.34(3)
_cell_angle_gamma                92.43(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7843(16)
_cell_length_b                   12.857(3)
_cell_length_c                   13.002(3)
_cell_measurement_reflns_used    4391
_cell_measurement_temperature    150
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1125.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_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 0.911
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device       'Rigaku Saturn'
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.127
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13119
_diffrn_reflns_theta_full        25.771
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_min         2.686
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'd*TREK (Pflugrath, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       3180.299
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0250
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.0004954
_refine_ls_shift/su_mean         0.0369298
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.11P)^2^ + 0.46P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1639
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1639
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              16
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                5775
_reflns_number_total             6199
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.42
_oxford_diffrn_Wilson_scale      0.56
_oxford_refine_ls_r_factor_ref   0.0645
_oxford_refine_ls_scale          1.835(19)
_oxford_reflns_number_all        6175
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c2ce05796d.txt
_cod_data_source_block           1
_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_database_code               7207732