C-C bonded bis-5,6 fused triazole-triazine compound: an advanced heat-resistant explosive with high energy and low sensitivity.
Li, Chengchuang; Lei, Caijin; Tang, Jie; Zhu, Teng; Cheng, Guangbin; Yang, Hongwei; Dalton transactions (Cambridge, England : 2003)  (2022) –; doi:10.1039/d2dt02885a

data_7711363
_publ_section_title
;
 C-C bonded bis-5,6 fused triazole-triazine compound: an advanced
 heat-resistant explosive with high energy and low sensitivity.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt02885a
_journal_year                    2022
_chemical_formula_moiety         'H10 Na O6, C8 H4 N14 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C14 H28 N16 Na O12'
_chemical_formula_weight         635.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-05-11
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.410(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.0210(3)
_cell_length_b                   26.654(2)
_cell_length_c                   10.3060(7)
_cell_measurement_reflns_used    2578
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.017
_cell_measurement_theta_min      4.644
_cell_volume                     1364.42(16)
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0718
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10182
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.321
_diffrn_reflns_theta_min         4.644
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1645 before and 0.0750 after correction.
The Ratio of minimum to maximum transmission is 0.7128.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0109(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2478
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1792
_reflns_number_total             2478
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02885a2.cif
_cod_data_source_block           cu_20220407_nlg_lcc_22_1_0m
_cod_original_cell_volume        1364.40(16)
_cod_database_code               7711363
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.903
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Na1-H4A \\sim Na1-H4B
 with sigma of 0.02
 Na1-H6D \\sim Na1-H6E
 with sigma of 0.02
3.a Free rotating group:
 O4(H4A,H4B), O6(H6D,H6E)
3.b Rotating group:
 O5(H5)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7)
3.d X=CH2 refined with riding coordinates:
 N(HA,HB)
3.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              9496
_shelx_hkl_checksum              43466
_olex2_submission_special_instructions 'No special instructions were received'