Triazole-Induced Planarization of A Twisted Tetrazole-based Molecule towards Energetic Materials With Improved Thermostability and Insensitivity
Yin, Zhaoyang; Hu, Lijincao; Huang, Wei; Liu, Yuji; Tang, Yongxing; Dalton Transactions  (2023) –; doi:10.1039/D3DT01416A

data_7713215
_publ_section_title
;
 Triazole-Induced Planarization of A Twisted Tetrazole-based Molecule
 towards Energetic Materials With Improved Thermostability and
 Insensitivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01416A
_journal_year                    2023
_chemical_formula_moiety         'C3 H2 N10 O2, 2(H4 N O), H2 O'
_chemical_formula_sum            'C3 H12 N12 O5'
_chemical_formula_weight         296.25
_chemical_name_systematic        123
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-15 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.66370(10)
_cell_length_b                   24.8780(5)
_cell_length_c                   12.5043(3)
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.094
_cell_measurement_theta_min      3.553
_cell_volume                     1137.95(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6934
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.097
_diffrn_reflns_theta_min         3.553
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.5077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
;
 Flack x determined using 916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0243
_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^)+(0.0328P)^2^+0.2948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_full    0.923
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                1972
_reflns_number_total             2007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01416a2.cif
_cod_data_source_block           cu_20221114_zm_nlg_2_0m
_cod_database_code               7713215
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.865
_shelx_estimated_absorpt_t_min   0.843
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 N12-H12C \\sim N12-H12B
 with sigma of 0.02
3.a Free rotating group:
 O5(H5A,H5B)
3.b Rotating group:
 N12(H12A,H12B), N11(H11A,H11B)
3.c X=CH2 refined with riding coordinates:
 N8(H8A,H8B)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_shelx_res_checksum              87805
_shelx_hkl_checksum              62121
_olex2_submission_special_instructions 'No special instructions were received'