#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:59:42 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305349 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/15/7251522.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_7251522
loop_
_publ_author_name
'Yang, Feng'
'He, Zhiwei'
'Zhang, Rongzheng'
'Wang, Quan'
_publ_section_title
;
 MOFs with hydrazide and 3-amino-1,2,4-oxadiazole-substituted
 hydroxytetrazole as novel nitrogen-rich ligands: a new class of energetic
 materials for ammonium perchlorate decomposition catalysis
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1931
_journal_page_last               1937
_journal_paper_doi               10.1039/D5CE01001B
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C2 H3 Ag N6 O2'
_chemical_formula_sum            'C2 H3 Ag N6 O2'
_chemical_formula_weight         250.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-18 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.658(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8588(3)
_cell_length_b                   8.3454(4)
_cell_length_c                   13.9313(7)
_cell_measurement_reflns_used    3688
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.85
_cell_volume                     563.74(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.998
_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  0.0244
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5531
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.462
_diffrn_reflns_theta_min         2.847
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    3.525
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.957
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.587
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0259
_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)+(0.0255P)²+0.5742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1507
_reflns_number_total             1705
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01001b2.cif
_cod_data_source_block           YF_106_a
_cod_depositor_comments
'Adding full bibliography for 7251519--7251522.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7251522
_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   0.677
_shelx_estimated_absorpt_t_max   0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Ag1 Ag -0.00424(4) 0.04363(3) 0.34312(2) 0.03146(8) Uani 1 1 d . . . . .
C1 C 0.4664(4) 0.2692(3) 0.44268(15) 0.0178(4) Uani 1 1 d . . . . .
C2 C 0.5309(4) 0.3487(3) 0.35203(15) 0.0174(4) Uani 1 1 d . . . . .
N1 N 0.2689(4) 0.1622(2) 0.45187(14) 0.0213(4) Uani 1 1 d . . . . .
N2 N 0.2780(4) 0.1218(3) 0.54497(15) 0.0269(4) Uani 1 1 d . . . . .
N3 N 0.4741(5) 0.2014(3) 0.59409(14) 0.0265(4) Uani 1 1 d . . . . .
N4 N 0.5952(4) 0.2937(2) 0.53025(13) 0.0200(4) Uani 1 1 d . . . . .
N5 N 0.7571(4) 0.4386(2) 0.35889(14) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.851118 0.447610 0.413045 0.026 Uiso 1 1 calc R U . . .
N6 N 0.8420(5) 0.5193(3) 0.27683(15) 0.0222(4) Uani 1 1 d . . . . .
H6A H 0.941(6) 0.603(4) 0.296(2) 0.027 Uiso 1 1 d . U . . .
H6B H 0.979(7) 0.467(4) 0.258(2) 0.027 Uiso 1 1 d . U . . .
O1 O 0.7965(4) 0.3899(2) 0.55346(13) 0.0304(4) Uani 1 1 d . . . . .
O2 O 0.3829(4) 0.3254(2) 0.27790(12) 0.0241(4) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N1 Ag1 N6 157.95(8) . 2_545 ?
N1 Ag1 N2 98.04(7) . 3_556 ?
N6 Ag1 N2 91.21(8) 2_545 3_556 ?
N1 Ag1 O2 128.28(7) . 2_545 ?
N6 Ag1 O2 68.95(6) 2_545 2_545 ?
N2 Ag1 O2 99.74(7) 3_556 2_545 ?
N1 C1 N4 108.17(19) . . ?
N1 C1 C2 125.48(19) . . ?
N4 C1 C2 126.3(2) . . ?
O2 C2 N5 125.7(2) . . ?
O2 C2 C1 120.0(2) . . ?
N5 C2 C1 114.30(19) . . ?
C1 N1 N2 106.54(18) . . ?
C1 N1 Ag1 130.57(15) . . ?
N2 N1 Ag1 122.60(15) . . ?
N3 N2 N1 110.76(19) . . ?
N3 N2 Ag1 110.32(15) . 3_556 ?
N1 N2 Ag1 138.63(16) . 3_556 ?
N2 N3 N4 106.19(18) . . ?
O1 N4 N3 123.30(19) . . ?
O1 N4 C1 128.4(2) . . ?
N3 N4 C1 108.33(19) . . ?
C2 N5 N6 119.63(19) . . ?
C2 N5 H5 120.2 . . ?
N6 N5 H5 120.2 . . ?
N5 N6 Ag1 113.77(15) . 2 ?
N5 N6 H6A 108(2) . . ?
Ag1 N6 H6A 121(2) 2 . ?
N5 N6 H6B 106(2) . . ?
Ag1 N6 H6B 111(2) 2 . ?
H6A N6 H6B 95(3) . . ?
C2 O2 Ag1 106.89(14) . 2 ?
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
Ag1 N1 2.1861(19) . ?
Ag1 N6 2.275(2) 2_545 ?
Ag1 N2 2.524(2) 3_556 ?
Ag1 O2 2.5757(17) 2_545 ?
C1 N1 1.323(3) . ?
C1 N4 1.351(3) . ?
C1 C2 1.478(3) . ?
C2 O2 1.236(2) . ?
C2 N5 1.329(3) . ?
N1 N2 1.338(3) . ?
N2 N3 1.317(3) . ?
N3 N4 1.341(3) . ?
N4 O1 1.291(2) . ?
N5 N6 1.411(3) . ?
N5 H5 0.8600 . ?
N6 H6A 0.88(3) . ?
N6 H6B 0.86(3) . ?
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
N6 H6B N3 0.86(3) 2.67(3) 3.240(3) 125(3) 4_665 yes
N6 H6B O2 0.86(3) 2.29(3) 3.086(3) 155(3) 1_655 yes
N6 H6A O1 0.88(3) 2.38(3) 2.953(3) 123(3) 3_766 yes
N6 H6A O2 0.88(3) 2.32(3) 3.003(3) 135(3) 2_655 yes
N5 H5 O1 0.86 2.21 2.811(3) 126.8 3_766 yes
N5 H5 O1 0.86 2.05 2.735(3) 136.3 . 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
N1 C1 C2 O2 5.1(4) . . . . ?
N4 C1 C2 O2 -174.1(2) . . . . ?
N1 C1 C2 N5 -173.1(2) . . . . ?
N4 C1 C2 N5 7.7(3) . . . . ?
N4 C1 N1 N2 0.0(3) . . . . ?
C2 C1 N1 N2 -179.4(2) . . . . ?
N4 C1 N1 Ag1 -173.79(16) . . . . ?
C2 C1 N1 Ag1 6.9(3) . . . . ?
C1 N1 N2 N3 0.5(3) . . . . ?
Ag1 N1 N2 N3 174.83(16) . . . . ?
C1 N1 N2 Ag1 173.5(2) . . . 3_556 ?
Ag1 N1 N2 Ag1 -12.1(3) . . . 3_556 ?
N1 N2 N3 N4 -0.7(3) . . . . ?
Ag1 N2 N3 N4 -175.78(15) 3_556 . . . ?
N2 N3 N4 O1 179.3(2) . . . . ?
N2 N3 N4 C1 0.6(3) . . . . ?
N1 C1 N4 O1 -179.0(2) . . . . ?
C2 C1 N4 O1 0.3(4) . . . . ?
N1 C1 N4 N3 -0.4(3) . . . . ?
C2 C1 N4 N3 178.9(2) . . . . ?
O2 C2 N5 N6 1.2(4) . . . . ?
C1 C2 N5 N6 179.3(2) . . . . ?
C2 N5 N6 Ag1 18.1(3) . . . 2 ?
N5 C2 O2 Ag1 -16.7(3) . . . 2 ?
C1 C2 O2 Ag1 165.28(16) . . . 2 ?
