4,4′-Dimethyl-1,1′-bi(1,2,3-triazole): exploring new insensitive energy source materials
Li, Hao; Zhang, Guang-yuan; Du, Ning-ning; Zhan, Le-wu; Hou, Jing; Li, Bin-dong; New Journal of Chemistry 49 (2025) 8437–8441; doi:10.1039/D5NJ00679A

data_7063788
_publ_section_title
;
 4,4&#x2032;-Dimethyl-1,1&#x2032;-bi(1,2,3-triazole): exploring new
 insensitive energy source materials
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8437
_journal_page_last               8441
_journal_paper_doi               10.1039/D5NJ00679A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C6 H8 N6'
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_audit_update_record
;
2025-01-16 deposited with the CCDC.	2025-04-14 downloaded from the CCDC.
;
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_cell_volume                     1595.4(8)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_point_group_measured_fraction_full 0.989
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;
 Flack x determined using 281 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(10)
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_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0643P)^2^+0.0219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                763
_reflns_number_total             924
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           LH231227_1_a
_cod_depositor_comments          'Adding full bibliography for 7063788.cif.'
_cod_database_code               7063788
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.985
_shelx_res_checksum              14482
_shelx_hkl_checksum              22919