Impact of regiochemistry in energetic materials science: a case of (nitratomethyl-1,2,3-triazolyl)furazans
Epishina, Margarita; Kulikov, Alexander; Ananyev, Ivan V.; Anisimov, Aleksei A.; Monogarov, Konstantin Alexandrovich; Fershtat, Leonid; Dalton Transactions  (2023) –; doi:10.1039/D3DT00917C

data_7712978
_publ_section_title
;
 Impact of regiochemistry in energetic materials science: a case of
 (nitratomethyl-1,2,3-triazolyl)furazans
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00917C
_journal_year                    2023
_chemical_formula_moiety         'C5 H3 N7 O6'
_chemical_formula_sum            'C5 H3 N7 O6'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-03-17 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   6.3430(2)
_cell_length_c                   13.7366(4)
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     950.90(5)
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0238
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         28.997
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
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_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0461P)^2^+0.3569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
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_reflns_number_total             2533
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt00917c2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7712978
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.985
_shelxl_version_number           2014/6
_shelx_res_checksum              79638
_shelx_hkl_checksum              31532