Asymmetric functionalized modification of bi(1,2,4-triazole) towards high-energy insensitive materials
Dong, Wen-Shuai; Zhang, Chao; Xu, Mei-Qi; Lu, Zu-Jia; Li, Zhi-Min; Yu, Qi-Yao; Zhang, Jian-Guo; CrystEngComm 26 (2024) 5202–5207; doi:10.1039/D4CE00141A

data_7249208
_publ_section_title
;
 Asymmetric functionalized modification of bi(1,2,4-triazole) towards
 high-energy insensitive materials
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              5202
_journal_page_last               5207
_journal_paper_doi               10.1039/D4CE00141A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C5 H3 N9 O6'
_chemical_formula_sum            'C5 H3 N9 O6'
_chemical_formula_weight         285.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-05-31
_audit_creation_method
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2023-10-05 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                75.498(6)
_cell_angle_beta                 87.290(5)
_cell_angle_gamma                88.701(5)
_cell_formula_units_Z            4
_cell_length_a                   9.4075(6)
_cell_length_b                   10.5966(7)
_cell_length_c                   10.7909(7)
_cell_measurement_reflns_used    2684
_cell_measurement_temperature    117.40(14)
_cell_measurement_theta_max      28.2540
_cell_measurement_theta_min      3.7460
_cell_volume                     1040.21(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      117.40(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9979
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_diffrn_measurement_details
;
  1 omega    1.00   49.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000    0.0000 48

  2 omega    4.00   77.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   60.0000 73

  3 omega   43.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   90.0000 31

  4 omega  -25.00   52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  -99.0000  -90.0000 77

  5 omega  -22.00   13.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -99.0000 -150.0000 35

  6 omega  -11.00   80.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   19.0000 -150.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0138565000
_diffrn_orient_matrix_UB_12      -0.0656771000
_diffrn_orient_matrix_UB_13      -0.0015513000
_diffrn_orient_matrix_UB_21      -0.0402523000
_diffrn_orient_matrix_UB_22      0.0091740000
_diffrn_orient_matrix_UB_23      -0.0555809000
_diffrn_orient_matrix_UB_31      0.0623465000
_diffrn_orient_matrix_UB_32      0.0195772000
_diffrn_orient_matrix_UB_33      -0.0390756000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7528
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.236
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_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     361
_refine_ls_number_reflns         3978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.3486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                3269
_reflns_number_total             3978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4ce00141a2.cif
_cod_data_source_block           exp_8555
_cod_depositor_comments          'Adding full bibliography for 7249208.cif.'
_cod_database_code               7249208
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07