#------------------------------------------------------------------------------
#$Date: 2026-03-05 13:44:09 +0100 (Thu 05 de Mar de 2026) $
#$Revision: 304902 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/14/7251491.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_7251491
loop_
_publ_author_name
'Bu, Qiyi'
'Zhang, Yushu'
'Wang, Li'
'Liu, Jiaqi'
'Wang, Yong'
'Li, Jinping'
_publ_section_title
;
 A triazolate-based MOF with amino-induced triazolate reorientation
 enabling pore-size regulation for CO2/CH4 separation
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1485
_journal_page_last               1488
_journal_paper_doi               10.1039/D5CE01209K
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C12 H11 N9 O4 Zn2'
_chemical_formula_sum            'C12 H11 N9 O4 Zn2'
_chemical_formula_weight         476.04
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-12-18 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.8268(8)
_cell_length_b                   12.8268(8)
_cell_length_c                   25.8853(19)
_cell_measurement_reflns_used    4855
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      68.346
_cell_measurement_theta_min      3.846
_cell_volume                     4258.8(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8462
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.340
_diffrn_reflns_theta_min         3.846
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1098 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.6465.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1999
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0830P)²+6.1635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1736
_reflns_number_total             1999
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce01209k2.cif
_cod_data_source_block           IPA-NH2
_cod_depositor_comments          'Adding full bibliography for 7251491.cif.'
_cod_original_cell_volume        4258.8(6)
_cod_database_code               7251491
_shelx_shelxl_version_number     2017/1
_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_max   0.622
_shelx_estimated_absorpt_t_min   0.550
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 N1-H1B = N1-H1A
 0.88 with sigma of 0.02
 H5A-N5 = N5-H5B
 0.88 with sigma of 0.02
 H5A-H5B
 1.524 with sigma of 0.04
3. Others
 Fixed Sof: H5B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C6(H6)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
Zn1 Zn 0.17859(3) 0.28698(3) 0.68906(2) 0.0391(2) Uani 1 1 d . . . . .
O1 O 0.1808(3) 0.4062(4) 0.63713(12) 0.1035(15) Uani 1 1 d . . . . .
O2 O 0.1622(3) 0.2618(3) 0.59572(17) 0.0903(12) Uani 1 1 d . . . . .
N1 N 0.2083(4) 0.0513(3) 0.62586(14) 0.0738(11) Uani 1 1 d D . . . .
H1A H 0.221(4) -0.006(3) 0.6084(18) 0.089 Uiso 1 1 d D U . . .
H1B H 0.192(4) 0.112(2) 0.6128(18) 0.089 Uiso 1 1 d D U . . .
N2 N 0.2716(2) -0.0228(2) 0.70396(10) 0.0408(6) Uani 1 1 d . . . . .
N3 N 0.2430(2) 0.1479(2) 0.70194(9) 0.0361(6) Uani 1 1 d . . . . .
N4 N 0.2792(2) 0.1205(2) 0.75105(9) 0.0377(6) Uani 1 1 d . . . . .
N5 N 0.1402(10) 0.6875(5) 0.500000 0.121(3) Uani 1 2 d DS T P . .
H5B H 0.185(8) 0.694(10) 0.526(4) 0.145 Uiso 0.5 1 d D U P . .
H5A H 0.087(5) 0.731(7) 0.500000 0.145 Uiso 1 2 d DS U P . .
C1 C 0.2942(3) 0.0202(2) 0.74987(12) 0.0427(8) Uani 1 1 d . . . . .
H1 H 0.318669 -0.018660 0.778651 0.051 Uiso 1 1 calc R U . . .
C2 C 0.2394(2) 0.0593(2) 0.67550(13) 0.0384(7) Uani 1 1 d . . . . .
C3 C 0.1678(3) 0.3571(5) 0.59600(16) 0.0688(13) Uani 1 1 d . . . . .
C4 C 0.1604(4) 0.3628(4) 0.500000 0.0507(12) Uani 1 2 d S T P . .
H4 H 0.161283 0.288784 0.500000 0.061 Uiso 1 2 calc R U P . .
C5 C 0.1597(3) 0.4175(3) 0.54617(12) 0.0514(9) Uani 1 1 d . . . . .
C6 C 0.1536(4) 0.5247(3) 0.54626(14) 0.0633(11) Uani 1 1 d . . . . .
H6 H 0.152490 0.561229 0.578177 0.076 Uiso 1 1 calc R U . . .
C7 C 0.1490(6) 0.5801(4) 0.500000 0.0693(17) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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 Zn1 O2 56.51(15) . . ?
O1 Zn1 N2 102.18(14) . 3 ?
O1 Zn1 C3 28.47(18) . . ?
O2 Zn1 C3 28.06(16) . . ?
N2 Zn1 O2 95.12(11) 3 . ?
N2 Zn1 C3 99.08(12) 3 . ?
N3 Zn1 O1 140.92(15) . . ?
N3 Zn1 O2 94.75(11) . . ?
N3 Zn1 N2 106.68(12) . 3 ?
N3 Zn1 N4 106.58(10) . 13_556 ?
N3 Zn1 C3 119.40(15) . . ?
N4 Zn1 O1 93.54(14) 13_556 . ?
N4 Zn1 O2 148.87(13) 13_556 . ?
N4 Zn1 N2 99.98(11) 13_556 3 ?
N4 Zn1 C3 121.72(15) 13_556 . ?
C3 O1 Zn1 100.5(4) . . ?
C3 O2 Zn1 81.8(3) . . ?
H1A N1 H1B 126(5) . . ?
C2 N1 H1A 120(4) . . ?
C2 N1 H1B 112(3) . . ?
C1 N2 Zn1 123.2(2) . 4 ?
C1 N2 C2 103.2(3) . . ?
C2 N2 Zn1 133.6(2) . 4 ?
N4 N3 Zn1 120.98(19) . . ?
C2 N3 Zn1 131.7(2) . . ?
C2 N3 N4 105.3(2) . . ?
N3 N4 Zn1 129.6(2) . 13_556 ?
C1 N4 Zn1 123.9(2) . 13_556 ?
C1 N4 N3 106.0(2) . . ?
H5B N5 H5B 97(10) . 10_556 ?
H5B N5 H5A 117(5) . . ?
H5A N5 H5B 117(5) . 10_556 ?
C7 N5 H5B 92(8) . 10_556 ?
C7 N5 H5B 92(8) . . ?
C7 N5 H5A 134(8) . . ?
N2 C1 H1 123.3 . . ?
N4 C1 N2 113.3(3) . . ?
N4 C1 H1 123.3 . . ?
N1 C2 N2 123.4(3) . . ?
N3 C2 N1 124.5(3) . . ?
N3 C2 N2 112.1(3) . . ?
O1 C3 Zn1 51.0(3) . . ?
O1 C3 C5 118.6(5) . . ?
O2 C3 Zn1 70.1(3) . . ?
O2 C3 O1 121.1(4) . . ?
O2 C3 C5 120.3(5) . . ?
C5 C3 Zn1 169.4(4) . . ?
C5 C4 H4 120.4 10_556 . ?
C5 C4 H4 120.4 . . ?
C5 C4 C5 119.2(5) . 10_556 ?
C4 C5 C3 118.5(4) . . ?
C6 C5 C3 121.0(4) . . ?
C6 C5 C4 120.5(3) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.7(3) . . ?
C7 C6 H6 119.7 . . ?
N5 C7 C6 120.8(3) . . ?
N5 C7 C6 120.8(3) . 10_556 ?
C6 C7 C6 118.4(5) 10_556 . ?
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
Zn1 O1 2.036(4) . ?
Zn1 O2 2.447(5) . ?
Zn1 N2 2.044(3) 3 ?
Zn1 N3 1.994(3) . ?
Zn1 N4 2.026(3) 13_556 ?
Zn1 C3 2.575(4) . ?
O1 C3 1.248(6) . ?
O2 C3 1.224(7) . ?
N1 H1A 0.88(2) . ?
N1 H1B 0.88(2) . ?
N1 C2 1.349(5) . ?
N2 C1 1.342(4) . ?
N2 C2 1.350(4) . ?
N3 N4 1.398(3) . ?
N3 C2 1.328(4) . ?
N4 C1 1.301(4) . ?
N5 H5B 0.89(2) 10_556 ?
N5 H5B 0.89(2) . ?
N5 H5A 0.88(2) . ?
N5 C7 1.383(9) . ?
C1 H1 0.9500 . ?
C3 C5 1.509(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) 10_556 ?
C4 C5 1.386(4) . ?
C5 C6 1.377(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(5) . ?
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
Zn1 O1 C3 O2 -2.9(5) . . . . ?
Zn1 O1 C3 C5 177.4(3) . . . . ?
Zn1 O2 C3 O1 2.4(4) . . . . ?
Zn1 O2 C3 C5 -177.9(4) . . . . ?
Zn1 N2 C1 N4 179.8(2) 4 . . . ?
Zn1 N2 C2 N1 -0.2(6) 4 . . . ?
Zn1 N2 C2 N3 -179.7(2) 4 . . . ?
Zn1 N3 N4 Zn1 -21.9(3) . . . 13_556 ?
Zn1 N3 N4 C1 166.0(2) . . . . ?
Zn1 N3 C2 N1 16.3(5) . . . . ?
Zn1 N3 C2 N2 -164.2(2) . . . . ?
Zn1 N4 C1 N2 -172.4(2) 13_556 . . . ?
Zn1 C3 C5 C4 -178.1(13) . . . . ?
Zn1 C3 C5 C6 3.1(17) . . . . ?
O1 C3 C5 C4 170.8(4) . . . . ?
O1 C3 C5 C6 -8.0(6) . . . . ?
O2 C3 C5 C4 -8.8(6) . . . . ?
O2 C3 C5 C6 172.3(4) . . . . ?
N3 N4 C1 N2 0.3(4) . . . . ?
N4 N3 C2 N1 180.0(4) . . . . ?
N4 N3 C2 N2 -0.5(4) . . . . ?
C1 N2 C2 N1 -179.8(4) . . . . ?
C1 N2 C2 N3 0.7(4) . . . . ?
C2 N2 C1 N4 -0.6(4) . . . . ?
C2 N3 N4 Zn1 172.3(2) . . . 13_556 ?
C2 N3 N4 C1 0.1(3) . . . . ?
C3 C5 C6 C7 178.2(5) . . . . ?
C4 C5 C6 C7 -0.6(8) . . . . ?
C5 C4 C5 C3 -175.9(3) 10_556 . . . ?
C5 C4 C5 C6 3.0(8) 10_556 . . . ?
C5 C6 C7 N5 178.3(8) . . . . ?
C5 C6 C7 C6 -1.7(10) . . . 10_556 ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.498 608.0 123.0 ?
2 0.000 0.500 0.321 15.9 0.0 ?
3 0.000 0.500 0.679 15.9 0.0 ?
4 0.000 0.500 0.179 15.9 0.0 ?
5 0.000 0.500 0.821 15.9 0.0 ?
6 0.500 0.500 -0.448 608.0 122.8 ?
7 0.500 0.000 0.321 15.9 0.0 ?
8 0.500 0.000 0.679 15.9 0.0 ?
9 0.500 0.000 0.179 15.9 0.0 ?
10 0.500 0.000 0.821 15.9 0.0 ?
