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#$Date: 2021-05-01 00:27:08 +0300 (Sat, 01 May 2021) $
#$Revision: 264730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518647.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_4518647
loop_
_publ_author_name
'Yang, Feng'
'Xu, Yuangang'
'Wang, Pengcheng'
'Lin, Qiuhan'
'Lu, Ming'
_publ_section_title
;
 Oxygen-Enriched Metal--Organic Frameworks Based on
 1-(Trinitromethyl)-1H-1,2,4-Triazole-3-Carboxylic Acid and Their Thermal
 Decomposition and Effects on the Decomposition of Ammonium Perchlorate
;
_journal_name_full               'ACS Applied Materials & Interfaces'
_journal_paper_doi               10.1021/acsami.1c03110
_journal_year                    2021
_chemical_formula_moiety         'C4 H Ag N6 O8'
_chemical_formula_sum            'C4 H Ag N6 O8'
_chemical_formula_weight         368.98
_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-2018/3
_cell_angle_alpha                98.325(2)
_cell_angle_beta                 92.112(2)
_cell_angle_gamma                116.292(2)
_cell_formula_units_Z            2
_cell_length_a                   5.7421(5)
_cell_length_b                   6.0539(5)
_cell_length_c                   15.4130(11)
_cell_measurement_reflns_used    4819
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.69
_cell_volume                     472.21(7)
_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 0.995
_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  0.0343
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6902
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.689
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    2.196
_exptl_absorpt_correction_T_max  0.7456
_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    2.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.946
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     214
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0530P)²+1.2689P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1916
_reflns_number_total             2178
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c03110_si_003.cif
_cod_data_source_block           YF_035_a
_cod_database_code               4518647
_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   0.880
_shelx_estimated_absorpt_t_max   0.978
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
Ag1 Ag 0.80497(7) 0.13803(6) 0.53199(2) 0.04292(16) Uani 1 1 d . . . . .
C1 C 0.5944(7) 0.5673(7) 0.3587(3) 0.0232(7) Uani 1 1 d . . . . .
C2 C 0.7658(8) 0.9276(7) 0.3235(3) 0.0267(8) Uani 1 1 d . . . . .
H2 H 0.869023 1.096462 0.322477 0.032 Uiso 1 1 calc R U . . .
C3 C 0.5584(8) 0.3596(7) 0.4078(3) 0.0258(8) Uani 1 1 d . . . . .
C4 C 0.4650(7) 0.7904(7) 0.1803(3) 0.0275(7) Uani 1 1 d D U . . .
N1 N 0.5704(6) 0.7612(6) 0.2595(2) 0.0241(6) Uani 1 1 d . . . . .
N2 N 0.4594(6) 0.5294(6) 0.2825(2) 0.0267(7) Uani 1 1 d . . . . .
N3 N 0.7831(6) 0.8106(6) 0.3859(2) 0.0283(7) Uani 1 1 d . . . . .
N5 N 0.3899(7) 0.5557(7) 0.1095(2) 0.0318(8) Uani 1 1 d . . . . .
O1 O 0.7319(6) 0.4180(6) 0.4705(2) 0.0378(7) Uani 1 1 d . . . . .
O2 O 0.3696(6) 0.1531(6) 0.3800(2) 0.0395(7) Uani 1 1 d . . . . .
N4A N 0.643(3) 1.009(3) 0.1341(11) 0.0264(19) Uani 0.38(3) 1 d D U P A 1
O3A O 0.720(3) 1.170(3) 0.1790(12) 0.044(2) Uani 0.38(3) 1 d D U P A 1
O4A O 0.626(4) 0.944(4) 0.0539(11) 0.051(3) Uani 0.38(3) 1 d D U P A 1
N4B N 0.6626(19) 1.0363(16) 0.1467(6) 0.0214(13) Uani 0.62(3) 1 d D U P A 2
O3B O 0.774(2) 1.2162(18) 0.2021(8) 0.051(2) Uani 0.62(3) 1 d D U P A 2
O4B O 0.689(2) 0.998(2) 0.0710(8) 0.055(2) Uani 0.62(3) 1 d D U P A 2
O5 O 0.1734(7) 0.4615(8) 0.0710(2) 0.0542(10) Uani 1 1 d . . . . .
O6 O 0.5619(8) 0.4953(7) 0.0987(2) 0.0472(8) Uani 1 1 d . . . . .
N6A N 0.203(2) 0.807(3) 0.1859(11) 0.0334(16) Uani 0.51(4) 1 d D U P A 1
O7A O 0.155(3) 0.923(3) 0.1364(15) 0.048(2) Uani 0.51(4) 1 d D U P A 1
O8A O 0.066(4) 0.688(4) 0.2367(13) 0.039(2) Uani 0.51(4) 1 d D U P A 1
N6B N 0.218(2) 0.826(3) 0.1993(12) 0.0323(16) Uani 0.49(4) 1 d D U P A 2
O7B O 0.186(3) 0.976(3) 0.1634(15) 0.045(2) Uani 0.49(4) 1 d D U P A 2
O8B O 0.093(4) 0.715(5) 0.2523(14) 0.037(3) Uani 0.49(4) 1 d D U P A 2
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
O1 Ag1 O2 142.03(13) . 2_656 ?
O1 Ag1 N3 129.14(12) . 2_766 ?
O2 Ag1 N3 80.19(11) 2_656 2_766 ?
O1 Ag1 Ag1 75.64(8) . 2_656 ?
O2 Ag1 Ag1 75.13(9) 2_656 2_656 ?
N3 Ag1 Ag1 154.66(8) 2_766 2_656 ?
N2 C1 N3 113.8(3) . . ?
N2 C1 C3 122.8(3) . . ?
N3 C1 C3 123.2(3) . . ?
N3 C2 N1 108.7(3) . . ?
N3 C2 H2 125.6 . . ?
N1 C2 H2 125.6 . . ?
O2 C3 O1 128.4(4) . . ?
O2 C3 C1 116.9(4) . . ?
O1 C3 C1 114.7(3) . . ?
N1 C4 N5 109.6(3) . . ?
N1 C4 N6A 114.7(7) . . ?
N5 C4 N6A 103.1(7) . . ?
N1 C4 N6B 108.0(7) . . ?
N5 C4 N6B 110.1(7) . . ?
N1 C4 N4A 118.2(8) . . ?
N5 C4 N4A 103.4(8) . . ?
N6A C4 N4A 106.3(11) . . ?
N1 C4 N4B 111.8(5) . . ?
N5 C4 N4B 110.9(5) . . ?
N6B C4 N4B 106.4(8) . . ?
N2 N1 C2 110.0(3) . . ?
N2 N1 C4 117.8(3) . . ?
C2 N1 C4 132.2(3) . . ?
C1 N2 N1 102.5(3) . . ?
C2 N3 C1 104.9(3) . . ?
C2 N3 Ag1 126.9(3) . 2_766 ?
C1 N3 Ag1 115.4(3) . 2_766 ?
O5 N5 O6 128.6(4) . . ?
O5 N5 C4 116.7(4) . . ?
O6 N5 C4 114.7(3) . . ?
C3 O1 Ag1 123.7(3) . . ?
C3 O2 Ag1 121.7(3) . 2_656 ?
O3A N4A O4A 138.1(13) . . ?
O3A N4A C4 108.5(13) . . ?
O4A N4A C4 112.6(11) . . ?
O3B N4B O4B 131.3(8) . . ?
O3B N4B C4 115.4(7) . . ?
O4B N4B C4 112.9(7) . . ?
O8A N6A O7A 128.2(14) . . ?
O8A N6A C4 114.4(14) . . ?
O7A N6A C4 117.2(12) . . ?
O8B N6B O7B 127.4(15) . . ?
O8B N6B C4 116.0(15) . . ?
O7B N6B C4 116.4(12) . . ?
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 O1 2.239(3) . ?
Ag1 O2 2.276(3) 2_656 ?
Ag1 N3 2.511(4) 2_766 ?
Ag1 Ag1 3.1803(8) 2_656 ?
C1 N2 1.316(5) . ?
C1 N3 1.376(5) . ?
C1 C3 1.501(5) . ?
C2 N3 1.300(5) . ?
C2 N1 1.370(5) . ?
C2 H2 0.9300 . ?
C3 O2 1.238(5) . ?
C3 O1 1.253(5) . ?
C4 N1 1.412(5) . ?
C4 N5 1.539(5) . ?
C4 N6A 1.556(8) . ?
C4 N6B 1.557(8) . ?
C4 N4A 1.557(9) . ?
C4 N4B 1.594(7) . ?
N1 N2 1.367(4) . ?
N5 O5 1.202(5) . ?
N5 O6 1.204(5) . ?
N4A O3A 1.013(15) . ?
N4A O4A 1.228(14) . ?
N4B O3B 1.182(9) . ?
N4B O4B 1.184(10) . ?
N6A O8A 1.209(13) . ?
N6A O7A 1.210(13) . ?
N6B O8B 1.190(13) . ?
N6B O7B 1.203(13) . ?
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
N2 C1 C3 O2 -9.9(6) . . . . ?
N3 C1 C3 O2 174.9(4) . . . . ?
N2 C1 C3 O1 167.7(4) . . . . ?
N3 C1 C3 O1 -7.5(5) . . . . ?
N3 C2 N1 N2 0.0(4) . . . . ?
N3 C2 N1 C4 177.4(4) . . . . ?
N5 C4 N1 N2 -38.5(4) . . . . ?
N6A C4 N1 N2 76.9(8) . . . . ?
N6B C4 N1 N2 81.5(8) . . . . ?
N4A C4 N1 N2 -156.4(10) . . . . ?
N4B C4 N1 N2 -161.8(5) . . . . ?
N5 C4 N1 C2 144.3(4) . . . . ?
N6A C4 N1 C2 -100.3(8) . . . . ?
N6B C4 N1 C2 -95.7(8) . . . . ?
N4A C4 N1 C2 26.3(11) . . . . ?
N4B C4 N1 C2 20.9(7) . . . . ?
N3 C1 N2 N1 0.6(4) . . . . ?
C3 C1 N2 N1 -175.1(3) . . . . ?
C2 N1 N2 C1 -0.4(4) . . . . ?
C4 N1 N2 C1 -178.2(3) . . . . ?
N1 C2 N3 C1 0.3(4) . . . . ?
N1 C2 N3 Ag1 139.3(3) . . . 2_766 ?
N2 C1 N3 C2 -0.6(5) . . . . ?
C3 C1 N3 C2 175.0(3) . . . . ?
N2 C1 N3 Ag1 -145.0(3) . . . 2_766 ?
C3 C1 N3 Ag1 30.6(4) . . . 2_766 ?
N1 C4 N5 O5 129.7(4) . . . . ?
N6A C4 N5 O5 7.2(8) . . . . ?
N6B C4 N5 O5 11.0(9) . . . . ?
N4A C4 N5 O5 -103.4(9) . . . . ?
N4B C4 N5 O5 -106.4(6) . . . . ?
N1 C4 N5 O6 -52.3(4) . . . . ?
N6A C4 N5 O6 -174.8(8) . . . . ?
N6B C4 N5 O6 -171.0(8) . . . . ?
N4A C4 N5 O6 74.6(9) . . . . ?
N4B C4 N5 O6 71.6(6) . . . . ?
O2 C3 O1 Ag1 15.3(6) . . . . ?
C1 C3 O1 Ag1 -161.9(2) . . . . ?
O1 C3 O2 Ag1 25.2(6) . . . 2_656 ?
C1 C3 O2 Ag1 -157.6(3) . . . 2_656 ?
N1 C4 N4A O3A -52.0(19) . . . . ?
N5 C4 N4A O3A -173.2(14) . . . . ?
N6A C4 N4A O3A 78.6(17) . . . . ?
N1 C4 N4A O4A 136.3(13) . . . . ?
N5 C4 N4A O4A 15.1(16) . . . . ?
N6A C4 N4A O4A -93.1(16) . . . . ?
N1 C4 N4B O3B -41.8(11) . . . . ?
N5 C4 N4B O3B -164.4(8) . . . . ?
N6B C4 N4B O3B 75.8(12) . . . . ?
N1 C4 N4B O4B 131.4(8) . . . . ?
N5 C4 N4B O4B 8.9(10) . . . . ?
N6B C4 N4B O4B -110.9(11) . . . . ?
N1 C4 N6A O8A -31.8(12) . . . . ?
N5 C4 N6A O8A 87.2(10) . . . . ?
N4A C4 N6A O8A -164.4(12) . . . . ?
N1 C4 N6A O7A 152.2(10) . . . . ?
N5 C4 N6A O7A -88.8(12) . . . . ?
N4A C4 N6A O7A 19.6(14) . . . . ?
N1 C4 N6B O8B -34.0(12) . . . . ?
N5 C4 N6B O8B 85.6(11) . . . . ?
N4B C4 N6B O8B -154.1(11) . . . . ?
N1 C4 N6B O7B 141.0(11) . . . . ?
N5 C4 N6B O7B -99.4(12) . . . . ?
N4B C4 N6B O7B 20.9(13) . . . . ?
