#------------------------------------------------------------------------------
#$Date: 2024-08-05 21:29:33 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293801 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/89/7248934.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248934
loop_
_publ_author_name
'Wang, Pengfei'
'Liu, Lile'
'Sun, Zebang'
'Qin, Feng'
'Shi, Lei'
'Gao, Chao'
'Du, Yang'
'Zhang, Chong'
'Hu, Bingcheng'
'Sun, Chengguo'
_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         'C7 H9 N2, N5'
_chemical_formula_sum            'C7 H9 N7'
_chemical_formula_weight         191.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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.
;
_cell_angle_alpha                84.813(3)
_cell_angle_beta                 86.135(4)
_cell_angle_gamma                83.993(4)
_cell_formula_units_Z            2
_cell_length_a                   3.9161(5)
_cell_length_b                   9.7152(11)
_cell_length_c                   12.5718(14)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.12
_cell_volume                     472.92(10)
_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'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_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 0.977
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2115
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         2.115
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       needle
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2115
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0547
_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/[σ²(Fo²)+(0.0656P)²+0.0683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1409
_reflns_number_total             2115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00521j2.cif
_cod_data_source_block           WPF240422_3
_cod_depositor_comments
'Adding full bibliography for 7248931--7248937.cif.'
_cod_database_code               7248934
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.999
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4293(5) 0.23208(16) 0.72294(13) 0.0363(4) Uani 1 1 d . . . . .
C2 C 0.3947(6) 0.34996(18) 0.65163(14) 0.0494(5) Uani 1 1 d . . . . .
H2 H 0.440628 0.435534 0.671973 0.059 Uiso 1 1 calc R U . . .
C3 C 0.2916(6) 0.3385(2) 0.55061(16) 0.0618(6) Uani 1 1 d . . . . .
H3 H 0.270214 0.417080 0.502529 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2197(6) 0.2134(3) 0.51945(17) 0.0633(6) Uani 1 1 d . . . . .
H4 H 0.150503 0.207280 0.450852 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2505(6) 0.0982(2) 0.58990(16) 0.0570(6) Uani 1 1 d . . . . .
H5 H 0.199829 0.013338 0.569384 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3552(5) 0.10648(18) 0.69038(15) 0.0448(5) Uani 1 1 d . . . . .
H6 H 0.377045 0.026961 0.737475 0.054 Uiso 1 1 calc R U . . .
C7 C 0.5450(5) 0.24021(16) 0.83056(13) 0.0383(5) Uani 1 1 d . . . . .
N1 N 0.1224(5) 0.63037(16) 0.82235(14) 0.0625(6) Uani 1 1 d . . . . .
N2 N 0.1751(5) 0.67386(16) 0.91297(13) 0.0605(5) Uani 1 1 d . . . . .
N3 N 0.0547(5) 0.80390(16) 0.91269(13) 0.0589(5) Uani 1 1 d . . . . .
N4 N -0.0741(5) 0.84171(15) 0.82215(14) 0.0574(5) Uani 1 1 d . . . . .
N5 N -0.0331(6) 0.73456(18) 0.76388(14) 0.0673(6) Uani 1 1 d . . . . .
N6 N 0.5037(5) 0.35794(14) 0.87476(12) 0.0552(5) Uani 1 1 d . . . . .
H6A H 0.571721 0.362195 0.937902 0.066 Uiso 1 1 calc R U . . .
H6B H 0.408390 0.431174 0.840709 0.066 Uiso 1 1 calc R U . . .
N7 N 0.6901(5) 0.12885(14) 0.88252(11) 0.0491(5) Uani 1 1 d . . . . .
H7A H 0.758052 0.133245 0.945654 0.059 Uiso 1 1 calc R U . . .
H7B H 0.717487 0.051301 0.853516 0.059 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 118.89(17) . . ?
C6 C1 C7 120.54(15) . . ?
C2 C1 C7 120.57(16) . . ?
C3 C2 C1 119.20(19) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 121.25(19) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.47(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.74(18) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
N6 C7 N7 119.91(16) . . ?
N6 C7 C1 120.32(15) . . ?
N7 C7 C1 119.77(15) . . ?
N2 N1 N5 107.92(15) . . ?
N1 N2 N3 108.56(16) . . ?
N4 N3 N2 108.39(15) . . ?
N3 N4 N5 108.17(15) . . ?
N1 N5 N4 106.96(16) . . ?
C7 N6 H6A 120.0 . . ?
C7 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C7 N7 H7A 120.0 . . ?
C7 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.386(2) . ?
C1 C2 1.390(2) . ?
C1 C7 1.467(2) . ?
C2 C3 1.376(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.366(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N6 1.307(2) . ?
C7 N7 1.309(2) . ?
N1 N2 1.287(2) . ?
N1 N5 1.316(2) . ?
N2 N3 1.301(2) . ?
N3 N4 1.284(2) . ?
N4 N5 1.316(2) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7A N3 0.86 2.13 2.973(2) 165.6 2_667 yes
N7 H7B N3 0.86 2.69 3.326(2) 132.2 1_645 yes
N7 H7B N4 0.86 2.17 2.993(2) 159.4 1_645 yes
N6 H6A N2 0.86 2.16 3.004(2) 165.5 2_667 yes
N6 H6B N2 0.86 2.65 3.265(2) 129.1 . yes
N6 H6B N1 0.86 2.13 2.942(2) 156.5 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 C1 C2 C3 178.8(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C2 C1 C6 C5 0.1(3) . . . . ?
C7 C1 C6 C5 -179.38(19) . . . . ?
C6 C1 C7 N6 -156.59(19) . . . . ?
C2 C1 C7 N6 23.9(3) . . . . ?
C6 C1 C7 N7 23.3(3) . . . . ?
C2 C1 C7 N7 -156.16(19) . . . . ?
N5 N1 N2 N3 0.1(3) . . . . ?
N1 N2 N3 N4 0.2(3) . . . . ?
N2 N3 N4 N5 -0.4(3) . . . . ?
N2 N1 N5 N4 -0.3(3) . . . . ?
N3 N4 N5 N1 0.4(3) . . . . ?
