Energetic materials with fluorinated four-membered heterocyclic ring: 3,3′-difluoroazetidine (DFAZ) salts
Chen, Jifeng; Yu, Yi; Zhang, Shujuan; Li, Yuchuan; Pang, Siping; New Journal of Chemistry 43 (2019) 15115–; doi:10.1039/C9NJ02569C

data_7058777
_publ_section_title
;
 Energetic materials with fluorinated four-membered heterocyclic ring:
 3,3&#x2032;-difluoroazetidine (DFAZ) salts
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15115
_journal_paper_doi               10.1039/C9NJ02569C
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C3 H6 Cl F2 N'
_chemical_formula_weight         129.54
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_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-08-22 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   11.237(7)
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_cell_measurement_theta_min      3.63
_cell_volume                     1077.3(12)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.706
_diffrn_reflns_theta_min         3.464
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0453
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+0.3639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1032
_reflns_number_total             1263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02569c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7058774--7058778.cif.'
_cod_database_code               7058777
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.970
_shelx_res_checksum              35967