C8N12O10: a promising energetic compound with excellent detonation performance and desirable sensitivity
Xiong, Hualin; Cheng, Guangbin; Zhang, Zaichao; Yang, Hongwei; New Journal of Chemistry 43 (2019) 7784–; doi:10.1039/C9NJ00955H

data_7058314
_publ_section_title
;
 C8N12O10: a promising energetic compound with excellent detonation
 performance and desirable sensitivity
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7784
_journal_paper_doi               10.1039/C9NJ00955H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C8 N12 O10'
_chemical_formula_sum            'C8 N12 O10'
_chemical_formula_weight         424.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-31 deposited with the CCDC.    2019-04-18 downloaded from the CCDC.
;
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_cell_measurement_temperature    173(2)
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_theta_min         3.651
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_min  0.6245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       sheet
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0549P)^2^+1.5364P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1349
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1021
_reflns_number_total             1330
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj00955h2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058313--7058314.cif.'
_cod_database_code               7058314
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              15382