Imino-bridged N-rich energetic materials: C4H3N17 and their derivatives assembled from the powerful combination of four tetrazoles
Liu, Yifei; Dong, Zhen; Yang, Rui; Li, Haiyan; Liu, Yaxin; Ye, Zhiwen; CrystEngComm 23 (2021) 5377–5384; doi:10.1039/D1CE00674F

data_7243076
_publ_section_title
;
 Imino-bridged N-rich energetic materials: C4H3N17 and their derivatives
 assembled from the powerful combination of four tetrazoles
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5377
_journal_page_last               5384
_journal_paper_doi               10.1039/D1CE00674F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C4 H3 N17, 2(C2 H6 O S)'
_chemical_formula_sum            'C8 H15 N17 O2 S2'
_chemical_formula_weight         445.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-23 deposited with the CCDC.	2021-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.138(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.226(2)
_cell_length_b                   10.403(2)
_cell_length_c                   7.7069(15)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.61
_cell_volume                     943.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4186
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.817
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.613
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.331
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6417
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 580 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1758
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0311
_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^)+(0.0506P)^2^+0.1038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0822
_reflns_Friedel_coverage         0.574
_reflns_Friedel_fraction_full    0.672
_reflns_Friedel_fraction_max     0.630
_reflns_number_gt                1651
_reflns_number_total             1758
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00674f2.cif
_cod_data_source_block           LYF210322_a
_cod_depositor_comments
'Adding full bibliography for 7243073--7243078.cif.'
_cod_original_cell_volume        943.6(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7243076
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.961
_shelx_res_checksum              67591
_shelx_hkl_checksum              48764