Synthesis and properties of azamonocyclic energetic materials with geminal explosophores.
Yang, Kaidi; Bi, Fuqiang; Xue, Qi; Huo, Huan; Bai, Chao; Zhang, Junlin; Wang, Bozhou; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8338–8348; doi:10.1039/d1dt00581b

data_7707319
_publ_section_title
;
 Synthesis and properties of azamonocyclic energetic materials with
 geminal explosophores.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
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_journal_page_last               8348
_journal_paper_doi               10.1039/d1dt00581b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C4 H6 N6 O8'
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_audit_update_record
;
2021-04-22 deposited with the CCDC.	2021-05-05 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_length_c                   33.3517(11)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.17
_cell_measurement_theta_min      4.89
_cell_volume                     5711.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_source                   'sealed tube'
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_refine_diff_density_min         -0.427
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; 
 Flack x determined using 3751 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.17(8)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         10000
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_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0582
_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^)+(0.1020P)^2^+3.3089P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1553
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_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                9213
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00581b2.cif
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_cod_depositor_comments
'Adding full bibliography for 7707318--7707319.cif.'
_cod_database_code               7707319
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              25601