#------------------------------------------------------------------------------
#$Date: 2021-05-01 00:27:29 +0300 (Sat, 01 May 2021) $
#$Revision: 264731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/86/4518648.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_4518648
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 H2 N6 O8, H2 O'
_chemical_formula_sum            'C4 H4 N6 O9'
_chemical_formula_weight         280.13
_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
_cell_angle_alpha                83.128(5)
_cell_angle_beta                 83.253(5)
_cell_angle_gamma                80.482(5)
_cell_formula_units_Z            2
_cell_length_a                   6.6459(14)
_cell_length_b                   7.8446(15)
_cell_length_c                   10.325(2)
_cell_measurement_reflns_used    2468
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.65
_cell_volume                     524.43(18)
_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 0.988
_diffrn_measured_fraction_theta_max 0.980
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.1380
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_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       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2403
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.668
_diffrn_reflns_theta_min         3.149
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2403
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.0935
_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)+(0.0846P)²+0.5681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2339
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1119
_reflns_number_total             2403
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am1c03110_si_001.cif
_cod_data_source_block           YF030_a
_cod_original_cell_volume        524.41(18)
_cod_database_code               4518648
_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   0.979
_shelx_estimated_absorpt_t_max   0.991
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 0.0308(7) 0.4665(6) 0.7856(5) 0.0522(12) Uani 1 1 d . . . . .
H1 H -0.097613 0.442640 0.773057 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2701(7) 0.5739(5) 0.8394(4) 0.0387(11) Uani 1 1 d . . . . .
C3 C 0.3744(8) 0.6911(5) 0.9043(4) 0.0447(12) Uani 1 1 d . . . . .
C4 C 0.2547(7) 0.2478(6) 0.6527(4) 0.0451(11) Uani 1 1 d . . . . .
N1 N 0.2127(5) 0.3783(4) 0.7376(3) 0.0400(9) Uani 1 1 d . . . . .
N2 N 0.0624(6) 0.5873(5) 0.8506(4) 0.0509(10) Uani 1 1 d . . . . .
N3 N 0.3701(5) 0.4499(4) 0.7710(3) 0.0423(10) Uani 1 1 d . . . . .
N4 N 0.4812(7) 0.1629(6) 0.6522(5) 0.0600(12) Uani 1 1 d . . . . .
N5 N 0.1200(9) 0.0993(6) 0.6861(5) 0.0727(14) Uani 1 1 d D U . . .
O5A O 0.028(7) -0.019(4) 0.731(4) 0.094(3) Uani 0.083(6) 1 d D U P A 1
O6A O 0.015(6) 0.174(5) 0.609(4) 0.090(4) Uani 0.083(6) 1 d D U P A 1
O5B O 0.2124(8) -0.0419(6) 0.6740(5) 0.1036(17) Uani 0.917(6) 1 d D U P A 2
O6B O -0.0225(8) 0.1295(6) 0.7414(6) 0.1035(17) Uani 0.917(6) 1 d D U P A 2
O1 O 0.2720(5) 0.8007(4) 0.9674(3) 0.0648(10) Uani 1 1 d . . . . .
O2 O 0.5714(5) 0.6610(4) 0.8844(3) 0.0578(9) Uani 1 1 d . . . . .
H2 H 0.619644 0.739710 0.909228 0.087 Uiso 1 1 calc R U . . .
O3 O 0.5302(7) 0.0815(6) 0.7506(5) 0.0947(15) Uani 1 1 d . . . . .
O4 O 0.5875(7) 0.1970(6) 0.5524(5) 0.1075(17) Uani 1 1 d . . . . .
N6 N 0.2198(8) 0.3178(7) 0.5114(4) 0.0770(15) Uani 1 1 d . . . . .
O7 O 0.1771(12) 0.2147(7) 0.4445(5) 0.149(3) Uani 1 1 d . . . . .
O8 O 0.2266(7) 0.4698(6) 0.4819(4) 0.0870(13) Uani 1 1 d . . . . .
O9 O 0.7777(5) 0.8439(4) 0.9914(3) 0.0536(9) Uani 1 1 d . . . . .
H9A H 0.900731 0.825526 0.952072 0.080 Uiso 1 1 d R U . . .
H9B H 0.764329 0.957628 0.982869 0.080 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
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'
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
N2 C1 N1 110.0(4) . . ?
N2 C1 H1 125.0 . . ?
N1 C1 H1 125.0 . . ?
N3 C2 N2 115.3(4) . . ?
N3 C2 C3 123.3(4) . . ?
N2 C2 C3 121.4(4) . . ?
O1 C3 O2 127.0(4) . . ?
O1 C3 C2 119.4(4) . . ?
O2 C3 C2 113.5(4) . . ?
N1 C4 N6 112.4(4) . . ?
N1 C4 N4 109.9(3) . . ?
N6 C4 N4 107.0(4) . . ?
N1 C4 N5 114.9(4) . . ?
N6 C4 N5 104.6(4) . . ?
N4 C4 N5 107.6(4) . . ?
C1 N1 N3 109.7(3) . . ?
C1 N1 C4 130.5(4) . . ?
N3 N1 C4 119.4(3) . . ?
C1 N2 C2 103.6(4) . . ?
C2 N3 N1 101.3(3) . . ?
O3 N4 O4 128.6(5) . . ?
O3 N4 C4 116.5(5) . . ?
O4 N4 C4 114.7(5) . . ?
O6B N5 O5B 126.4(6) . . ?
O6A N5 O5A 102.2(17) . . ?
O6B N5 C4 116.9(5) . . ?
O6A N5 C4 87(2) . . ?
O5B N5 C4 113.9(5) . . ?
O5A N5 C4 170(2) . . ?
C3 O2 H2 109.5 . . ?
O8 N6 O7 127.7(5) . . ?
O8 N6 C4 116.6(4) . . ?
O7 N6 C4 115.6(5) . . ?
H9A O9 H9B 96.7 . . ?
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 N2 1.282(6) . ?
C1 N1 1.360(5) . ?
C1 H1 0.9300 . ?
C2 N3 1.315(5) . ?
C2 N2 1.360(6) . ?
C2 C3 1.496(6) . ?
C3 O1 1.210(5) . ?
C3 O2 1.288(5) . ?
C4 N1 1.400(5) . ?
C4 N6 1.526(6) . ?
C4 N4 1.542(6) . ?
C4 N5 1.566(6) . ?
N1 N3 1.361(5) . ?
N4 O3 1.183(6) . ?
N4 O4 1.207(6) . ?
N5 O6B 1.053(5) . ?
N5 O6A 1.161(19) . ?
N5 O5B 1.187(6) . ?
N5 O5A 1.215(19) . ?
O2 H2 0.8200 . ?
N6 O8 1.202(5) . ?
N6 O7 1.212(6) . ?
O9 H9A 0.8666 . ?
O9 H9B 0.8768 . ?
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
O2 H2 O9 0.82 1.77 2.558(4) 159.2 . yes
O9 H9A N2 0.87 2.30 2.922(5) 128.9 1_655 yes
O9 H9A O5A^a 0.87 2.57 3.16(3) 125.9 1_665 yes
O9 H9A O1 0.87 2.46 3.229(5) 147.4 1_655 yes
O9 H9B O1 0.88 1.99 2.830(4) 159.6 2_677 yes
