1,2,4-Oxadiazole-derived polynitro energetic compounds with sensitivity reduced by a methylene bridge
Lu, Tian; Wang, Chenbin; Wang, Guilong; Wang, Shaoqing; Song, Jia; Yin, Hongquan; Fan, Guijuan; Chen, Fu-Xue; New Journal of Chemistry 43 (2019) 13330–; doi:10.1039/C9NJ01452G

data_7058726
_publ_section_title
;
 1,2,4-Oxadiazole-derived polynitro energetic compounds with sensitivity
 reduced by a methylene bridge
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13330
_journal_paper_doi               10.1039/C9NJ01452G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C13 H16 N4 O6'
_chemical_formula_weight         324.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-05-15 deposited with the CCDC.    2019-08-05 downloaded from the CCDC.
;
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_cell_angle_beta                 107.417(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.75
_cell_volume                     1527.80(16)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_theta_min         2.746
_exptl_absorpt_coefficient_mu    0.113
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_exptl_crystal_description       cuboid
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_refine_ls_R_factor_all          0.0392
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_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^)+(0.0593P)^2^+0.3649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
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_reflns_number_gt                1642
_reflns_number_total             1901
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7058725--7058726.cif.'
_cod_database_code               7058726
_shelx_shelxl_version_number     2014/7
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