Seeking a novel energetic co-crystal strategy through the interfacial self-assembly of CL-20 and HMX nanocrystals
Zhang, Menghua; Tan, Yingxin; Zhao, Xu; Zhang, Jianhu; Huang, Shiliang; Zhai, Zhaohui; Liu, Yu; Yang, Zhijian; CrystEngComm 22 (2020) 61–67; doi:10.1039/C9CE01447K

data_7235108
_publ_section_title
;
 Seeking a novel energetic co-crystal strategy through the interfacial
 self-assembly of CL-20 and HMX nanocrystals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              61
_journal_page_last               67
_journal_paper_doi               10.1039/C9CE01447K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C8 H10 N16 O16'
_chemical_formula_weight         586.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-29 deposited with the CCDC.	2019-11-14 downloaded from the CCDC.
;
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_cell_length_c                   12.295(3)
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_cell_measurement_temperature    293(2)
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_computing_cell_refinement       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9f (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.4311
_diffrn_reflns_av_unetI/netI     0.4098
_diffrn_reflns_Laue_measured_fraction_full 0.974
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9795
_diffrn_reflns_point_group_measured_fraction_full 0.974
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_diffrn_reflns_theta_max         63.679
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_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            cololess
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_exptl_crystal_description       prism
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3220
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_refine_ls_R_factor_all          0.3876
_refine_ls_R_factor_gt           0.1668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3910
_refine_ls_wR_factor_ref         0.5023
_reflns_Friedel_coverage         0.000
_reflns_number_gt                875
_reflns_number_total             3220
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01447k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;Adding full bibliography for 7235108.cif.

 Adding full bibliography for 7235108.cif.
;
_cod_original_cell_volume        2002.6(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235108
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.967
_shelx_estimated_absorpt_t_max   0.967
_shelx_res_checksum              23641