Constructing layered structure amidine-based pentazolate salts with low sensitivity
Wang, Pengfei; Liu, Lile; Sun, Zebang; Qin, Feng; Shi, Lei; Gao, Chao; Du, Yang; Zhang, Chong; Hu, Bingcheng; Sun, Chengguo; CrystEngComm 26 (2024) 4114–4120; doi:10.1039/D4CE00521J

data_7248931
_publ_section_title
;
 Constructing layered structure amidine-based pentazolate salts with low
 sensitivity
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4114
_journal_page_last               4120
_journal_paper_doi               10.1039/D4CE00521J
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'N5, C H5 N2'
_chemical_formula_sum            'C H5 N7'
_chemical_formula_weight         115.12
_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   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
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_cell_angle_beta                 107.756(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   7.0385(10)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      4.00
_cell_volume                     523.72(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
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_diffrn_measured_fraction_theta_max 0.985
_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
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_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_min       -6
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_diffrn_reflns_limit_l_min       -8
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_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.431
_diffrn_reflns_theta_min         2.594
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.180
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_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0426P)^2^+0.0880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0855
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_reflns_number_gt                487
_reflns_number_total             596
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           WPF240415_1_a
_cod_depositor_comments
'Adding full bibliography for 7248931--7248937.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
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_shelx_estimated_absorpt_t_min   0.979
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_shelx_res_checksum              28871