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#$Date: 2025-08-02 04:20:46 +0300 (Sat, 02 Aug 2025) $
#$Revision: 301437 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/07/7250757.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_7250757
loop_
_publ_author_name
'Esrafili, Leili'
'Cheung, Ocean'
'Adriaensens, Peter'
'Derveaux, Elien'
'Glasby, Lawson T.'
'Moghadam, Peyman Z.'
'Vande Velde, Christophe M. L.'
_publ_section_title
;
 Unlocking porosity: structural tuning of urea-based MOFs via reaction
 parameter control
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              27531
_journal_page_last               27543
_journal_paper_doi               10.1039/D5RA02649K
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'C13 H10 N3 O3.25 Zn, 0.583[C7H7N1O2], 0.125[C7H7NO2], 0.125[C7H7NO2]'
_chemical_formula_sum            'C18.84 H15.84 N3.82 O4.92 Zn'
_chemical_formula_weight         439.84
_chemical_name_systematic
di-Zinc-4,4'-(carbonylbis(azanediyl))dibenzoate;1,3-di(pyridin-4-yl)urea;hemioxide
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-12
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-04 deposited with the CCDC.	2025-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   32.499(2)
_cell_length_b                   32.499(2)
_cell_length_c                   7.7152(4)
_cell_measurement_reflns_used    2260
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      57.2810
_cell_measurement_theta_min      3.1310
_cell_volume                     7057.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.76a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.76a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.76a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Synergy R'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8932
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        51.977
_diffrn_reflns_theta_max         51.977
_diffrn_reflns_theta_min         3.140
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.69236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.94a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       needle
_exptl_crystal_F_000             2700
_exptl_crystal_preparation
'dried crystal soaked in molten beta-nitrostyrene'
_exptl_crystal_recrystallization_method
'solvothermal synthesis, drying, solvent exchange with nitrostyrene'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details
;
 Flack x determined using 660 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     297
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0468
_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)+(0.0834P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0.638
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                2022
_reflns_number_total             2577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02649k1.cif
_cod_data_source_block           tmu31_ns2_rigsyns_vlc_sq
_cod_original_cell_volume        7056.8(10)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               7250757
_shelx_shelxl_version_number     2019/1
_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   0.846
_shelx_estimated_absorpt_t_min   0.545
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), C52(H52), C53(H53), C55(H55),
 C56(H56), N52(H52A)
4.b Fitted hexagon refined as free rotating group:
 N51(C52,C53,C54,C55,C56)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 745 electrons were 
found in a volume of 3614Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
0.583[C7H7N1O2], 0.125[C7H7NO2], 0.125[C7H7NO2] per Unit Cell 
which account for 720 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z'
'y, -x+y, z+2/3'
'x-y, x, z+1/3'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+2/3'
'-x+y, y, -z'
'x, x-y, -z+1/3'
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 0.48745(3) 0.45038(4) 0.50262(11) 0.1005(5) Uani 1 1 d . U . . .
O1 O 0.5461(2) 0.4772(3) 0.6344(8) 0.1287(19) Uani 1 1 d . U . . .
O2 O 0.5658(2) 0.5545(2) 0.6253(7) 0.1256(18) Uani 1 1 d . U . . .
O3 O 0.7510(3) 0.5020(6) 1.000000 0.193(5) Uani 1 2 d S TU P . .
O4 O 0.500000 0.500000 0.333333 0.093(2) Uani 1 4 d S TU P . .
O54 O 0.5023(11) 0.2511(5) 0.166667 0.362(14) Uani 1 2 d S TU P . .
N1 N 0.7543(3) 0.5735(4) 0.9460(11) 0.165(3) Uani 1 1 d . U . . .
H1 H 0.773144 0.604419 0.954907 0.198 Uiso 1 1 calc R U . . .
C2 C 0.6197(4) 0.5329(5) 0.7386(10) 0.121(3) Uani 1 1 d . U . . .
C3 C 0.6508(4) 0.5795(5) 0.7768(11) 0.145(3) Uani 1 1 d . U . . .
H3 H 0.641598 0.602714 0.760003 0.174 Uiso 1 1 calc R U . . .
C4 C 0.6978(4) 0.5935(5) 0.8427(16) 0.166(4) Uani 1 1 d . U . . .
H4 H 0.720704 0.626004 0.861416 0.199 Uiso 1 1 calc R U . . .
C5 C 0.7079(4) 0.5585(5) 0.8766(13) 0.142(3) Uani 1 1 d . U . . .
C6 C 0.6763(4) 0.5116(5) 0.8467(15) 0.153(3) Uani 1 1 d . U . . .
H6 H 0.684631 0.487861 0.868985 0.183 Uiso 1 1 calc R U . . .
C7 C 0.6319(4) 0.4996(5) 0.7829(11) 0.142(3) Uani 1 1 d . U . . .
H7 H 0.608904 0.466967 0.769408 0.171 Uiso 1 1 calc R U . . .
C8 C 0.7732(4) 0.5465(9) 1.000000 0.153(5) Uani 1 2 d S TU P . .
N51 N 0.4692(3) 0.3841(2) 0.4273(7) 0.142(3) Uani 1 1 d G U . . .
C52 C 0.4222(3) 0.3499(3) 0.3937(9) 0.171(4) Uani 1 1 d G U . . .
H52 H 0.397606 0.357167 0.411403 0.206 Uiso 1 1 calc R U . . .
C53 C 0.4114(3) 0.3052(3) 0.3342(10) 0.191(4) Uani 1 1 d G U . . .
H53 H 0.379280 0.281921 0.311226 0.230 Uiso 1 1 calc R U . . .
C54 C 0.4474(4) 0.2947(2) 0.3083(10) 0.204(5) Uani 1 1 d G U . . .
C55 C 0.4943(4) 0.3288(4) 0.3420(11) 0.200(5) Uani 1 1 d G U . . .
H55 H 0.518963 0.321594 0.324278 0.240 Uiso 1 1 calc R U . . .
C56 C 0.5052(3) 0.3735(3) 0.4015(10) 0.175(4) Uani 1 1 d G U . . .
H56 H 0.537290 0.396840 0.424455 0.210 Uiso 1 1 calc R U . . .
N52 N 0.4298(6) 0.2484(5) 0.2342(17) 0.251(6) Uani 1 1 d . U . . .
H52A H 0.398779 0.229949 0.229346 0.302 Uiso 1 1 calc R U . . .
C1 C 0.5741(4) 0.5214(5) 0.6567(10) 0.114(2) Uani 1 1 d . U . . .
C58 C 0.4580(15) 0.2290(8) 0.166667 0.296(13) Uani 1 2 d S TU 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 Zn1 80.4(2) . 4_665 ?
O1 Zn1 O4 103.1(2) . . ?
O1 Zn1 N51 109.3(3) . . ?
O2 Zn1 Zn1 80.3(2) 4_665 4_665 ?
O2 Zn1 O1 115.1(3) 4_665 . ?
O2 Zn1 O4 101.90(17) 4_665 . ?
O2 Zn1 N51 106.5(3) 4_665 . ?
O4 Zn1 Zn1 41.96(3) . 4_665 ?
O4 Zn1 N51 121.26(15) . . ?
N51 Zn1 Zn1 163.18(15) . 4_665 ?
C1 O1 Zn1 124.6(6) . . ?
C1 O2 Zn1 126.8(7) . 4_665 ?
Zn1 O4 Zn1 115.43(5) 10_665 . ?
Zn1 O4 Zn1 96.07(6) 7 10_665 ?
Zn1 O4 Zn1 117.71(6) 4_665 10_665 ?
Zn1 O4 Zn1 96.07(6) 4_665 . ?
Zn1 O4 Zn1 115.42(5) 4_665 7 ?
Zn1 O4 Zn1 117.70(6) 7 . ?
C5 N1 H1 115.5 . . ?
C8 N1 H1 115.5 . . ?
C8 N1 C5 129.1(12) . . ?
C3 C2 C1 117.7(10) . . ?
C7 C2 C3 118.5(10) . . ?
C7 C2 C1 123.8(12) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(10) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.5(11) . . ?
C5 C4 H4 121.3 . . ?
C4 C5 N1 116.1(11) . . ?
C4 C5 C6 122.9(10) . . ?
C6 C5 N1 121.0(10) . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.9(10) . . ?
C7 C6 H6 121.1 . . ?
C2 C7 C6 122.7(12) . . ?
C2 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
O3 C8 N1 123.8(9) . . ?
O3 C8 N1 123.8(9) . 11_657 ?
N1 C8 N1 112.3(19) 11_657 . ?
C52 N51 Zn1 121.8(5) . . ?
C52 N51 C56 120.0 . . ?
C56 N51 Zn1 118.1(5) . . ?
N51 C52 H52 120.0 . . ?
C53 C52 N51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 N52 112.0(10) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 N52 127.9(10) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
N51 C56 H56 120.0 . . ?
C55 C56 N51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C54 N52 H52A 116.8 . . ?
C54 N52 C58 126.5(19) . . ?
C58 N52 H52A 116.8 . . ?
O1 C1 C2 114.0(10) . . ?
O2 C1 O1 127.0(9) . . ?
O2 C1 C2 118.9(11) . . ?
O54 C58 N52 123.4(16) . . ?
O54 C58 N52 123.4(16) . 12 ?
N52 C58 N52 113(3) 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
Zn1 Zn1 2.905(2) 4_665 ?
Zn1 O1 1.939(6) . ?
Zn1 O2 1.908(5) 4_665 ?
Zn1 O4 1.9532(9) . ?
Zn1 N51 2.013(6) . ?
O1 C1 1.270(11) . ?
O2 C1 1.256(11) . ?
O3 C8 1.25(2) . ?
O54 C58 1.24(4) . ?
N1 H1 0.8800 . ?
N1 C5 1.436(12) . ?
N1 C8 1.366(15) . ?
C2 C3 1.368(14) . ?
C2 C7 1.367(14) . ?
C2 C1 1.478(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.450(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.357(14) . ?
C5 C6 1.367(14) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(13) . ?
C7 H7 0.9500 . ?
N51 C52 1.3900 . ?
N51 C56 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 N52 1.435(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
N52 H52A 0.8800 . ?
N52 C58 1.44(2) . ?
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 C1 O2 12.9(14) . . . . ?
Zn1 O1 C1 C2 -171.1(5) . . . . ?
Zn1 O2 C1 O1 -10.2(13) 4_665 . . . ?
Zn1 O2 C1 C2 174.0(5) 4_665 . . . ?
Zn1 N51 C52 C53 177.0(4) . . . . ?
Zn1 N51 C56 C55 -177.1(4) . . . . ?
N1 C5 C6 C7 178.7(8) . . . . ?
C2 C3 C4 C5 -4.9(16) . . . . ?
C3 C2 C7 C6 -7.4(14) . . . . ?
C3 C2 C1 O1 -176.2(8) . . . . ?
C3 C2 C1 O2 0.2(12) . . . . ?
C3 C4 C5 N1 -178.4(9) . . . . ?
C3 C4 C5 C6 1.9(18) . . . . ?
C4 C5 C6 C7 -1.6(18) . . . . ?
C5 N1 C8 O3 -1.7(11) . . . . ?
C5 N1 C8 N1 178.3(11) . . . 11_657 ?
C5 C6 C7 C2 4.4(16) . . . . ?
C7 C2 C3 C4 7.5(14) . . . . ?
C7 C2 C1 O1 1.7(12) . . . . ?
C7 C2 C1 O2 178.1(8) . . . . ?
C8 N1 C5 C4 176.4(9) . . . . ?
C8 N1 C5 C6 -3.9(16) . . . . ?
N51 C52 C53 C54 0.0 . . . . ?
C52 N51 C56 C55 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 N52 -175.5(8) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 N52 C58 170.0(9) . . . . ?
C54 C55 C56 N51 0.0 . . . . ?
C54 N52 C58 O54 0.5(15) . . . . ?
C54 N52 C58 N52 -179.5(15) . . . 12 ?
C55 C54 N52 C58 -5.0(17) . . . . ?
C56 N51 C52 C53 0.0 . . . . ?
N52 C54 C55 C56 174.7(10) . . . . ?
C1 C2 C3 C4 -174.4(8) . . . . ?
C1 C2 C7 C6 174.7(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.026 2791 500 '7 C7H7N1O2'
2 0.334 0.667 0.452 411 113 '1.5 C7H7NO2'
3 0.667 0.334 0.270 412 113 '1.5 C7H7NO2'
