1,3-Bis(3,4,5-trifluoro-2,6-dinitrophenyl)urea (ZXC-19): a multifluorine substituted propellant with superior detonation performance
Zhang, Xingcheng; Fu, Menglei; Zou, Fangfang; Hao, Jingyuan; Qu, Youle; Hu, Wenxiang; Zhou, Qiuju; New Journal of Chemistry 43 (2019) 9623–; doi:10.1039/C9NJ01885A

data_7058446
_publ_section_title
;
 1,3-Bis(3,4,5-trifluoro-2,6-dinitrophenyl)urea (ZXC-19): a multifluorine
 substituted propellant with superior detonation performance
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9623
_journal_paper_doi               10.1039/C9NJ01885A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C13 H2 F6 N6 O9'
_chemical_formula_sum            'C13 H2 F6 N6 O9'
_chemical_formula_weight         500.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2108cq
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-05 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.889(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_b                   9.7269(4)
_cell_length_c                   29.1802(12)
_cell_measurement_reflns_used    7754
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.6840
_cell_measurement_theta_min      2.5700
_cell_volume                     3474.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            41115
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.518
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+0.8638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5455
_reflns_number_total             7524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01885a2.cif
_cod_data_source_block           1_pl
_cod_depositor_comments          'Adding full bibliography for 7058446.cif.'
_cod_database_code               7058446
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              50108