Facile synthesis of bicyclic heat-resistant energetic materials via a C–N coupling strategy
Jiang, Xiu’e; Fan, Mingren; Wang, Ruihui; Wang, Yi; Zhang, Qinghua; Chemical Communications 61 (2025) 9924–9927; doi:10.1039/D5CC02076J

data_7134630
_publ_section_title
;
 Facile synthesis of bicyclic heat-resistant energetic materials via a
 C--N coupling strategy
;
_journal_issue                   54
_journal_name_full               'Chemical Communications'
_journal_page_first              9924
_journal_page_last               9927
_journal_paper_doi               10.1039/D5CC02076J
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C8 H8 N10 O6, H2 O'
_chemical_formula_sum            'C8 H10 N10 O7'
_chemical_formula_weight         358.26
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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_audit_update_record
;
2025-05-28 deposited with the CCDC.	2025-05-29 downloaded from the CCDC.
;
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'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
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_diffrn_ambient_temperature      298.15
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_diffrn_measurement_device_type  'multiwire proportional'
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12835
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.679
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;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0521
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_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^)+(0.0660P)^2^+0.2930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2181
_reflns_number_total             2726
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7134628--7134631.cif.'
_cod_original_cell_volume        1350.62(5)
_cod_database_code               7134630
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O00C(H00I,H00J)
2.b X=CH2 refined with riding coordinates:
 N008(H00A,H00B), N00E(H00C,H00D), N00(H00E,H00F), N00H(H00G,H00H)
;
_shelx_res_checksum              51075
_shelx_hkl_checksum              7863
_shelx_shelxl_version_number     2017/1
_olex2_submission_special_instructions 'No special instructions were received'