A novel bis-(triazolyl)-furoxan energetic compound—graphene-like crystal structure for balancing energy and sensitivity
Wang, Jiapeng; Wang, Jianhua; Liu, Yucun; Yuan, Junming; Yu, Yanwu; Zhang, Yankang; Yan, Xuejian; CrystEngComm 27 (2025) 311–324; doi:10.1039/D4CE01116C

data_7249684
_publ_section_title
;
 A novel bis-(triazolyl)-furoxan energetic compound---graphene-like
 crystal structure for balancing energy and sensitivity
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              311
_journal_page_last               324
_journal_paper_doi               10.1039/D4CE01116C
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'O4 S, 2(C8 H11 N10 O2), 6(H2 O)'
_chemical_formula_sum            'C16 H34 N20 O14 S'
_chemical_formula_weight         762.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2k4wh3
_audit_creation_date             2024-01-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-25 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.008(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3798(6)
_cell_length_b                   6.4900(2)
_cell_length_c                   25.5179(7)
_cell_measurement_reflns_used    4641
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      78.469
_cell_measurement_theta_min      3.623
_cell_volume                     3227.51(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.464
_diffrn_reflns_theta_min         3.623
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_correction_T_min  0.6681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0945 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8857.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+1.3524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2807
_reflns_number_total             3449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce01116c2.cif
_cod_data_source_block           cu_20240117_ys_zbu_b_0m
_cod_depositor_comments
'Adding full bibliography for 7249684--7249686.cif.'
_cod_database_code               7249684
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.844
_shelx_estimated_absorpt_t_min   0.804
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B), O4(H4A,H4B), O7(H7C,H7D)
2.b X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              47478
_olex2_submission_special_instructions 'No special instructions were received'