Energetic furazan-triazole hybrid with dinitromethyl and nitramino groups: decreasing sensitivity via the formation of a planar anion.
Tang, Yongxing; He, Chunlin; Imler, Gregory H.; Parrish, Damon A.; Shreeve, Jean'ne M.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7677–7684; doi:10.1039/c9dt01514k

data_7049893
_publ_section_title
;
 Energetic furazan-triazole hybrid with dinitromethyl and nitramino
 groups: decreasing sensitivity via the formation of a planar anion.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7677
_journal_page_last               7684
_journal_paper_doi               10.1039/c9dt01514k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C5 H N9 O7, 1.186(H4 N O), 0.814(H4 N)'
_chemical_formula_sum            'C5 H9 N11 O8.19'
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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'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2019-02-08 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                78.415(3)
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_cell_length_c                   14.3321(14)
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_cell_measurement_temperature    150(2)
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_cell_volume                     623.42(11)
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_computing_data_reduction
;
Bruker SAINT v8.34A (Bruker, 2013), Bruker XPREP v2014/2 (Bruker, 2014)
;
_computing_molecular_graphics    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
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_computing_structure_solution    'Bruker SHELXTL v2014/7 (Bruker, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
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_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.984
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_diffrn_reflns_limit_l_min       -17
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2014/5 (Bruker, 2008)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.010
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_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2271
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+0.0902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1376
_reflns_number_total             2271
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shrv441
_cod_depositor_comments
'Adding full bibliography for 7049893--7049894.cif.'
_cod_database_code               7049893
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
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_shelx_res_checksum              98403