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_7248937
_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, C4 H9 N2'
_chemical_formula_sum            'C4 H9 N7'
_chemical_formula_weight         155.163
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_Int_Tables_number      11
_audit_creation_date             2024-04-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-29 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.937(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0037(15)
_cell_length_b                   7.0175(15)
_cell_length_c                   7.7191(16)
_cell_measurement_reflns_used    1649
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.93
_cell_volume                     376.60(14)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9932
_diffrn_measured_fraction_theta_max 0.9932
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.9932
_diffrn_reflns_Laue_measured_fraction_max 0.9932
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5041
_diffrn_reflns_point_group_measured_fraction_full 0.9932
_diffrn_reflns_point_group_measured_fraction_max 0.9932
_diffrn_reflns_theta_full        25.0612
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.66
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             164.119
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3529
_refine_diff_density_min         -0.3679
_refine_diff_density_rms         0.0911
_refine_ls_d_res_high            0.8389
_refine_ls_d_res_low             7.6626
_refine_ls_goodness_of_fit_ref   1.0564
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     87
_refine_ls_number_reflns         727
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0556
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.2293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                534
_reflns_number_total             727
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00521j2.cif
_cod_data_source_block           1_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7248931--7248937.cif.'
_cod_database_code               7248937
_olex2_refinement_description
;
1. Restrained distances
 N6-H6b
 0.88 with sigma of 0.01
;
_olex2_submission_special_instructions 'No special instructions were received'