#------------------------------------------------------------------------------
#$Date: 2023-10-06 03:04:21 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/72/7247273.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_7247273
loop_
_publ_author_name
'Liang, Yu-Jie'
'Liu, Liu'
'Yao, Jun'
'Deng, Min'
'Xu, Quan-Qing'
'Zhu, Ai-Xin'
'Huang, Bo'
_publ_section_title
;
 Two flexible zinc--triazole--dicarboxylate frameworks: breathing
 behaviors for CO2 uptake and dye adsorption properties
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5174
_journal_page_last               5183
_journal_paper_doi               10.1039/D3CE00787A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C17 H21 N7 O7 S2 Zn2'
_chemical_formula_weight         630.30
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-07 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.3634(4)
_cell_length_b                   13.3634(4)
_cell_length_c                   30.7634(9)
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      77.43
_cell_measurement_theta_min      5.49
_cell_volume                     5493.7(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            67790
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.682
_diffrn_reflns_theta_min         5.494
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  0.7541
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_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)+(0.0603P)²+6.7314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2756
_reflns_number_total             2904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00787a2.cif
_cod_data_source_block           MOF-2
_cod_depositor_comments
'Adding full bibliography for 7247272--7247273.cif.'
_cod_original_cell_volume        5493.7(4)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               7247273
_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   0.417
_shelx_estimated_absorpt_t_max   0.451
_exptl_absorpt_special_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1178 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8006.
The λ/2 correction factor is Not present.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.47709(2) 0.91288(2) 0.54761(2) 0.03281(15) Uani 1 1 d . . . . .
S1 S 0.5504(3) 0.8486(3) 0.70881(7) 0.0774(17) Uani 0.480(13) 1 d . . P A 1
C3 C 0.4111(9) 0.9790(11) 0.7029(3) 0.068(2) Uani 0.480(13) 1 d . . P A 1
C5 C 0.3290(19) 1.0556(15) 0.6848(5) 0.139(8) Uani 0.480(13) 1 d . . P A 1
H5A H 0.295209 1.086748 0.708805 0.209 Uiso 0.480(13) 1 calc R U P A 1
H5B H 0.361204 1.105901 0.667504 0.209 Uiso 0.480(13) 1 calc R U P A 1
H5C H 0.281307 1.020005 0.667334 0.209 Uiso 0.480(13) 1 calc R U P A 1
S1' S 0.3771(3) 1.0225(2) 0.69096(7) 0.0818(17) Uani 0.520(13) 1 d . . P A 2
C3' C 0.5059(12) 0.8848(9) 0.7111(3) 0.069(2) Uani 0.520(13) 1 d . . P A 2
C5' C 0.5810(13) 0.7995(18) 0.7089(4) 0.141(8) Uani 0.520(13) 1 d . . P A 2
H5'A H 0.599559 0.779917 0.737809 0.212 Uiso 0.520(13) 1 calc R U P A 2
H5'B H 0.551469 0.743636 0.694082 0.212 Uiso 0.520(13) 1 calc R U P A 2
H5'C H 0.639437 0.821230 0.693371 0.212 Uiso 0.520(13) 1 calc R U P A 2
C1 C 0.4827(3) 0.9130(3) 0.62989(11) 0.0603(9) Uani 1 1 d . . . . .
C2 C 0.4670(3) 0.9273(3) 0.67764(10) 0.0609(9) Uani 1 1 d . . . . .
C4 C 0.4126(4) 0.9822(4) 0.74654(16) 0.100(2) Uani 1 1 d . . . . .
N2 N 0.46233(15) 0.62563(16) 0.49596(7) 0.0365(4) Uani 1 1 d . . . . .
N1 N 0.52147(16) 0.60734(16) 0.53146(7) 0.0367(4) Uani 1 1 d . . . . .
N3 N 0.48270(17) 0.76771(15) 0.53116(7) 0.0381(5) Uani 1 1 d . . . . .
O2 O 0.4224(2) 0.9565(2) 0.60458(8) 0.0703(7) Uani 1 1 d . . . . .
O1 O 0.5525(2) 0.8609(2) 0.61695(7) 0.0716(7) Uani 1 1 d . . . . .
C7 C 0.4410(2) 0.72144(18) 0.49713(9) 0.0408(6) Uani 1 1 d . . . . .
H7A H 0.401271 0.753570 0.476595 0.049 Uiso 1 1 calc R U . . .
C6 C 0.5331(2) 0.6938(2) 0.55138(8) 0.0394(6) Uani 1 1 d . . . . .
H6A H 0.571461 0.702713 0.576321 0.047 Uiso 1 1 calc 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 0.0181 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'
S S 0.3331 0.5567 '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
O2 Zn1 N1 114.09(10) . 4_565 ?
O2 Zn1 N3 121.34(10) . . ?
N1 Zn1 N3 109.09(9) 4_565 . ?
O2 Zn1 N2 103.78(10) . 12_666 ?
N1 Zn1 N2 106.28(9) 4_565 12_666 ?
N3 Zn1 N2 100.00(9) . 12_666 ?
O2 Zn1 O1 57.89(11) . . ?
N1 Zn1 O1 89.00(9) 4_565 . ?
N3 Zn1 O1 86.00(9) . . ?
N2 Zn1 O1 160.41(9) 12_666 . ?
O2 Zn1 C1 29.41(13) . . ?
N1 Zn1 C1 102.75(10) 4_565 . ?
N3 Zn1 C1 104.57(10) . . ?
N2 Zn1 C1 132.85(12) 12_666 . ?
O1 Zn1 C1 28.48(11) . . ?
C2 S1 C4 79.8(3) . 7_456 ?
C2 C3 C4 128.0(13) . . ?
C2 C3 C5 122.3(9) . . ?
C4 C3 C5 109.7(11) . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 S1' C4 80.4(3) . . ?
C2 C3' C5' 124.1(11) . . ?
C2 C3' C4 122.7(13) . 7_456 ?
C5' C3' C4 113.1(10) . 7_456 ?
C3' C5' H5'A 109.5 . . ?
C3' C5' H5'B 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
C3' C5' H5'C 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O1 C1 O2 123.0(3) . . ?
O1 C1 C2 119.8(4) . . ?
O2 C1 C2 117.2(4) . . ?
O1 C1 Zn1 72.5(2) . . ?
O2 C1 Zn1 50.57(17) . . ?
C2 C1 Zn1 167.8(3) . . ?
C3 C2 C1 138.3(8) . . ?
C3' C2 C1 132.3(8) . . ?
C3' C2 S1' 113.6(7) . . ?
C1 C2 S1' 114.1(3) . . ?
C3 C2 S1 110.6(7) . . ?
C1 C2 S1 111.1(3) . . ?
C3 C4 C4 98.5(8) . 7_456 ?
C3 C4 C3' 160.0(9) . 7_456 ?
C4 C4 C3' 101.3(8) 7_456 7_456 ?
C4 C4 S1' 121.9(5) 7_456 . ?
C3' C4 S1' 136.8(8) 7_456 . ?
C3 C4 S1 138.4(8) . 7_456 ?
C4 C4 S1 123.1(5) 7_456 7_456 ?
C3' C4 S1 22.0(7) 7_456 7_456 ?
S1' C4 S1 115.0(3) . 7_456 ?
C7 N2 N1 106.1(2) . . ?
C7 N2 Zn1 127.40(17) . 11_566 ?
N1 N2 Zn1 126.42(16) . 11_566 ?
C6 N1 N2 106.4(2) . . ?
C6 N1 Zn1 126.33(17) . 3_655 ?
N2 N1 Zn1 127.07(16) . 3_655 ?
C7 N3 C6 103.3(2) . . ?
C7 N3 Zn1 128.96(17) . . ?
C6 N3 Zn1 127.66(17) . . ?
C1 O2 Zn1 100.0(2) . . ?
C1 O1 Zn1 79.1(2) . . ?
N2 C7 N3 112.4(2) . . ?
N2 C7 H7A 123.8 . . ?
N3 C7 H7A 123.8 . . ?
N1 C6 N3 111.6(2) . . ?
N1 C6 H6A 124.2 . . ?
N3 C6 H6A 124.2 . . ?
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
Zn1 O2 1.986(2) . ?
Zn1 N1 2.011(2) 4_565 ?
Zn1 N3 2.006(2) . ?
Zn1 N2 2.029(2) 12_666 ?
Zn1 O1 2.459(3) . ?
Zn1 C1 2.532(3) . ?
S1 C2 1.808(6) . ?
S1 C4 1.856(6) 7_456 ?
C3 C2 1.280(11) . ?
C3 C4 1.344(11) . ?
C3 C5 1.60(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
S1' C2 1.797(5) . ?
S1' C4 1.854(6) . ?
C3' C2 1.286(12) . ?
C3' C5' 1.52(3) . ?
C3' C4 1.390(12) 7_456 ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C1 O1 1.230(5) . ?
C1 O2 1.263(5) . ?
C1 C2 1.496(4) . ?
C4 C4 1.333(12) 7_456 ?
N2 C7 1.312(3) . ?
N2 N1 1.370(3) . ?
N1 C6 1.317(3) . ?
N3 C7 1.338(3) . ?
N3 C6 1.348(3) . ?
C7 H7A 0.9300 . ?
C6 H6A 0.9300 . ?
