#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:07:28 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282312 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/64/7246430.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_7246430
loop_
_publ_author_name
'Zhou, Jianxin'
'Li, Xinyi'
'Hou, Tianyang'
'Xu, Ze'
'Wang, Pengcheng'
'Lu, Ming'
'Xu, Yuangang'
_publ_section_title
;
 Improving the stability of hydrazinium pentazolate through
 cocrystallization
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2027
_journal_page_last               2031
_journal_paper_doi               10.1039/D2CE01707E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C4 H4 N2 O2, 2(N5), 2(H5 N2)'
_chemical_formula_sum            'C4 H14 N16 O2'
_chemical_formula_weight         318.31
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-02 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                117.137(2)
_cell_angle_beta                 93.126(2)
_cell_angle_gamma                111.674(2)
_cell_formula_units_Z            1
_cell_length_a                   6.6303(4)
_cell_length_b                   7.8338(5)
_cell_length_c                   7.9449(5)
_cell_measurement_reflns_used    3091
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.99
_cell_volume                     328.63(4)
_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-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 0.991
_diffrn_measured_fraction_theta_max 0.992
_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_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5080
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.992
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             166
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0498
_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)+(0.0755P)²+0.1294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1265
_reflns_number_total             1519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01707e2.cif
_cod_data_source_block           ZJX_wg2_a
_cod_depositor_comments
'Adding full bibliography for 7246430--7246431.cif.'
_cod_database_code               7246430
_shelx_shelxl_version_number     2018/3
_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   0.973
_shelx_estimated_absorpt_t_max   0.984
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 0.5556(3) 0.6899(3) 0.0114(2) 0.0334(4) Uani 1 1 d . . . . .
H1 H 0.593388 0.820127 0.018389 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4121(3) 0.5043(3) -0.1542(2) 0.0327(4) Uani 1 1 d . . . . .
H2 H 0.351904 0.508401 -0.260013 0.039 Uiso 1 1 calc R U . . .
N6 N 0.6439(2) 0.6852(2) 0.16652(19) 0.0315(4) Uani 1 1 d . . . . .
O1 O 0.7836(2) 0.8634(2) 0.32439(18) 0.0477(4) Uani 1 1 d . . . . .
N1 N 0.1406(3) 0.5750(3) 0.2534(2) 0.0404(4) Uani 1 1 d . . . . .
N2 N 0.0178(3) 0.3695(3) 0.1368(2) 0.0421(4) Uani 1 1 d . . . . .
N3 N 0.0564(3) 0.2724(3) 0.2245(3) 0.0454(4) Uani 1 1 d . . . . .
N4 N 0.2030(3) 0.4191(3) 0.3950(2) 0.0453(4) Uani 1 1 d . . . . .
N5 N 0.2544(3) 0.6042(3) 0.4125(2) 0.0401(4) Uani 1 1 d . . . . .
N7 N 0.7823(2) 1.0096(2) 0.7100(2) 0.0338(4) Uani 1 1 d . . . . .
H7A H 0.839863 1.150550 0.761648 0.041 Uiso 1 1 d R U . . .
H7B H 0.761939 0.945759 0.580509 0.041 Uiso 1 1 d R U . . .
H7C H 0.876858 0.978875 0.761623 0.041 Uiso 1 1 d R U . . .
N8 N 0.5727(2) 0.9358(2) 0.7519(2) 0.0356(4) Uani 1 1 d . . . . .
H8A H 0.579025 1.022463 0.738009 0.043 Uiso 1 1 d R U . . .
H8B H 0.483438 0.826734 0.651006 0.043 Uiso 1 1 d R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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
N6 C1 C2 120.01(16) . . ?
N6 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N6 C2 C1 120.67(16) 2_665 . ?
N6 C2 H2 119.7 2_665 . ?
C1 C2 H2 119.7 . . ?
O1 N6 C2 120.80(15) . 2_665 ?
O1 N6 C1 119.87(15) . . ?
C2 N6 C1 119.32(15) 2_665 . ?
N2 N1 N5 107.56(15) . . ?
N1 N2 N3 107.90(15) . . ?
N4 N3 N2 107.97(15) . . ?
N5 N4 N3 107.81(15) . . ?
N4 N5 N1 108.76(15) . . ?
N8 N7 H7A 109.4 . . ?
N8 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
N8 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
N8 N7 H8A 29.6 . . ?
H7A N7 H8A 84.6 . . ?
H7B N7 H8A 104.6 . . ?
H7C N7 H8A 135.3 . . ?
N7 N8 H8A 74.6 . . ?
N7 N8 H8B 107.7 . . ?
H8A N8 H8B 104.8 . . ?
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 N6 1.357(2) . ?
C1 C2 1.359(2) . ?
C1 H1 0.9300 . ?
C2 N6 1.344(2) 2_665 ?
C2 H2 0.9300 . ?
N6 O1 1.3043(19) . ?
N1 N2 1.305(2) . ?
N1 N5 1.313(2) . ?
N2 N3 1.317(2) . ?
N3 N4 1.309(2) . ?
N4 N5 1.297(2) . ?
N7 N8 1.418(2) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
N7 H8A 1.4106 . ?
N8 H8A 0.7232 . ?
N8 H8B 0.8201 . ?
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
C1 H1 N8 0.93 2.67 3.385(2) 134.2 1_554 yes
C1 H1 N8 0.93 2.61 3.138(2) 116.9 2_676 yes
C2 H2 N4 0.93 2.53 3.434(2) 162.8 1_554 yes
N7 H7A N1 0.89 2.16 2.971(2) 150.5 2_676 yes
N7 H7A N2 0.89 2.58 3.056(2) 114.0 1_666 yes
N7 H7B O1 0.89 1.87 2.7398(19) 166.9 . yes
N7 H7C N3 0.89 2.22 3.005(2) 147.1 2_666 yes
N7 H7C N4 0.89 2.59 3.111(2) 118.0 2_666 yes
N8 H8B N4 0.82 2.66 3.446(2) 161.4 . yes
N8 H8B N5 0.82 1.91 2.722(2) 169.9 . 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
N6 C1 C2 N6 -0.1(3) . . . 2_665 ?
C2 C1 N6 O1 179.21(15) . . . . ?
C2 C1 N6 C2 0.1(3) . . . 2_665 ?
N5 N1 N2 N3 -0.1(2) . . . . ?
N1 N2 N3 N4 0.1(2) . . . . ?
N2 N3 N4 N5 -0.1(2) . . . . ?
N3 N4 N5 N1 0.0(2) . . . . ?
N2 N1 N5 N4 0.0(2) . . . . ?
