Study on the synthesis of 2-fluoro-2,2-dinitroethyl esters as potential melt cast matrix in explosive charges
Ma, Jinchao; Yang, Hongwei; Cheng, Guangbin; New J. Chem. 41 (2017) 12700–12706; doi:10.1039/C7NJ02717F

data_7056611
_publ_section_title
;
 Study on the synthesis of 2-fluoro-2,2-dinitroethyl esters as potential
 melt cast matrix in explosive charges
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12700
_journal_page_last               12706
_journal_paper_doi               10.1039/C7NJ02717F
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C6 H4 F2 N4 O12'
_chemical_formula_sum            'C6 H4 F2 N4 O12'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-06 deposited with the CCDC.
2017-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                78.006(4)
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_cell_angle_gamma                63.912(4)
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_cell_volume                     311.56(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      171(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
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_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.7452
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       column
_exptl_crystal_F_000             182
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_refine_ls_extinction_method     none
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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^)+(0.0356P)^2^+0.0537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02717f2.cif
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.929
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_shelx_res_checksum              39837