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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/7/25/07/7250762.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_7250762
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, 0.667[C8H7N1O2], 0.25[C8H7N1O2]'
_chemical_formula_sum            'C20.33 H16.42 N3.92 O5.08 Zn'
_chemical_formula_weight         462.28
_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           181
_space_group_name_Hall           'P 64 2 (0 0 2)'
_space_group_name_H-M_alt        'P 64 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-05-28
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_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                   32.2820(12)
_cell_length_b                   32.2820(12)
_cell_length_c                   7.5334(4)
_cell_measurement_reflns_used    6226
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.1830
_cell_measurement_theta_min      4.6920
_cell_volume                     6799.0(5)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Synergy R'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20921
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.789
_diffrn_reflns_theta_min         4.184
_exptl_absorpt_coefficient_mu    1.827
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.13477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.76a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       needle
_exptl_crystal_F_000             2838
_exptl_crystal_recrystallization_method
'solvothermal synthesis, solvent exchange with nitrostyrene in toluene'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.034(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0430
_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)+(0.0779P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1246
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                3498
_reflns_number_total             4489
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02649k1.cif
_cod_data_source_block           tmu31_nsex_rigsyndw_vlc
_cod_original_cell_volume        6798.9(6)
_cod_original_sg_symbol_Hall     'P 64 2c (0 0 -1)'
_cod_database_code               7250762
_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   0.914
_shelx_estimated_absorpt_t_min   0.610
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C6(H6), C7(H7), N52(H52), C52(H52A), C53(H53),
 C55(H55), C56(H56)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 843 electrons were 
found in a volume of 3417Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.667[C8H7N1O2], 0.25[C8H7N1O2] per formula unit 
which account for 858 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+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z'
'y, -x+y, z+1/3'
'x-y, x, z+2/3'
'y, x, -z+1/3'
'x-y, -y, -z'
'-x, -x+y, -z+2/3'
'-y, -x, -z+1/3'
'-x+y, y, -z'
'x, x-y, -z+2/3'
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 0.51056(2) 0.54986(2) 0.49629(9) 0.0456(2) Uani 1 1 d . . . . .
O1 O 0.45226(14) 0.51982(14) 0.3657(5) 0.0610(10) Uani 1 1 d . . . . .
O2 O 0.43232(14) 0.44101(15) 0.3761(5) 0.0678(11) Uani 1 1 d . . . . .
O3 O 0.24402(19) 0.4880(4) 0.000000 0.112(3) Uani 1 2 d S T P . .
O4 O 0.500000 0.500000 0.666667 0.0477(16) Uani 1 4 d S T P . .
O54 O 0.4926(2) 0.74631(11) 0.833333 0.0635(14) Uani 1 2 d S T P . .
N1 N 0.2385(2) 0.4144(3) 0.0567(7) 0.0890(19) Uani 1 1 d . . . . .
H1 H 0.220058 0.383121 0.053081 0.107 Uiso 1 1 calc R U . . .
C2 C 0.3758(2) 0.4596(3) 0.2585(8) 0.0665(18) Uani 1 1 d . . . . .
C3 C 0.3437(3) 0.4112(3) 0.2337(9) 0.086(2) Uani 1 1 d . . . . .
H3 H 0.352828 0.388254 0.262530 0.103 Uiso 1 1 calc R U . . .
C4 C 0.2985(3) 0.3963(3) 0.1671(11) 0.096(3) Uani 1 1 d . . . . .
H4 H 0.275671 0.363508 0.149569 0.115 Uiso 1 1 calc R U . . .
C5 C 0.2879(3) 0.4347(3) 0.1252(9) 0.089(3) Uani 1 1 d . . . . .
C6 C 0.3200(2) 0.4809(3) 0.1485(10) 0.0729(18) Uani 1 1 d . . . . .
H6 H 0.312410 0.504896 0.119035 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3637(2) 0.4929(3) 0.2149(7) 0.0659(18) Uani 1 1 d . . . . .
H7 H 0.386602 0.525764 0.231372 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2209(2) 0.4418(5) 0.000000 0.079(3) Uani 1 2 d S T P . .
N51 N 0.52567(18) 0.61512(18) 0.5721(6) 0.0543(12) Uani 1 1 d . . . . .
N52 N 0.56476(19) 0.75099(18) 0.7718(7) 0.0654(13) Uani 1 1 d . . . . .
H52 H 0.595822 0.770898 0.773979 0.079 Uiso 1 1 calc R U . . .
C1 C 0.4247(2) 0.4763(3) 0.3384(7) 0.0640(17) Uani 1 1 d . . . . .
C52 C 0.5723(2) 0.6496(2) 0.5988(9) 0.0661(17) Uani 1 1 d . . . . .
H52A H 0.596743 0.642399 0.571720 0.079 Uiso 1 1 calc R U . . .
C53 C 0.5849(2) 0.6931(2) 0.6614(10) 0.0697(16) Uani 1 1 d . . . . .
H53 H 0.617756 0.716166 0.676284 0.084 Uiso 1 1 calc R U . . .
C54 C 0.5496(2) 0.7050(2) 0.7055(8) 0.0645(16) Uani 1 1 d . . . . .
C55 C 0.50170(19) 0.67016(18) 0.6698(9) 0.0557(13) Uani 1 1 d . . . . .
H55 H 0.476204 0.676301 0.689761 0.067 Uiso 1 1 calc R U . . .
C56 C 0.4937(2) 0.6281(2) 0.6065(8) 0.0600(16) Uani 1 1 d . . . . .
H56 H 0.461315 0.604873 0.583708 0.072 Uiso 1 1 calc R U . . .
C58 C 0.5364(3) 0.76818(15) 0.833333 0.0596(19) 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 Zn1 79.23(11) . 4_665 ?
O1 Zn1 O2 117.29(17) . 4_665 ?
O1 Zn1 O4 101.49(12) . . ?
O1 Zn1 N51 110.08(18) . . ?
O2 Zn1 Zn1 81.31(12) 4_665 4_665 ?
O2 Zn1 O4 101.15(11) 4_665 . ?
O2 Zn1 N51 105.16(19) 4_665 . ?
O4 Zn1 Zn1 41.14(2) . 4_665 ?
O4 Zn1 N51 122.19(13) . . ?
N51 Zn1 Zn1 163.31(13) . 4_665 ?
C1 O1 Zn1 128.7(3) . . ?
C1 O2 Zn1 123.1(4) . 4_665 ?
Zn1 O4 Zn1 97.71(4) 4_665 . ?
Zn1 O4 Zn1 120.01(4) 10_666 4_665 ?
Zn1 O4 Zn1 111.45(3) 7_556 4_665 ?
Zn1 O4 Zn1 120.01(4) 7_556 . ?
Zn1 O4 Zn1 97.71(4) 7_556 10_666 ?
Zn1 O4 Zn1 111.45(3) 10_666 . ?
C5 N1 H1 118.7 . . ?
C8 N1 H1 118.7 . . ?
C8 N1 C5 122.5(8) . . ?
C3 C2 C1 120.8(6) . . ?
C7 C2 C3 120.8(6) . . ?
C7 C2 C1 118.4(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 122.2 . . ?
C3 C4 C5 115.7(8) . . ?
C5 C4 H4 122.2 . . ?
C4 C5 N1 110.6(8) . . ?
C6 C5 N1 127.1(7) . . ?
C6 C5 C4 122.3(7) . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 118.9(7) . . ?
C7 C6 H6 120.5 . . ?
C2 C7 C6 122.1(7) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
O3 C8 N1 124.9(5) . . ?
O3 C8 N1 124.9(5) . 11 ?
N1 C8 N1 110.2(11) 11 . ?
C52 N51 Zn1 119.4(4) . . ?
C56 N51 Zn1 125.1(5) . . ?
C56 N51 C52 115.5(6) . . ?
C54 N52 H52 116.6 . . ?
C58 N52 H52 116.6 . . ?
C58 N52 C54 126.8(5) . . ?
O1 C1 O2 127.2(5) . . ?
O1 C1 C2 119.6(5) . . ?
O2 C1 C2 113.1(6) . . ?
N51 C52 H52A 118.7 . . ?
C53 C52 N51 122.6(6) . . ?
C53 C52 H52A 118.7 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.3(6) . . ?
C54 C53 H53 119.8 . . ?
N52 C54 C53 118.0(6) . . ?
N52 C54 C55 125.1(5) . . ?
C55 C54 C53 116.8(6) . . ?
C54 C55 H55 121.5 . . ?
C56 C55 C54 117.1(5) . . ?
C56 C55 H55 121.5 . . ?
N51 C56 C55 127.5(6) . . ?
N51 C56 H56 116.2 . . ?
C55 C56 H56 116.2 . . ?
O54 C58 N52 125.5(4) . 12_566 ?
O54 C58 N52 125.5(4) . . ?
N52 C58 N52 109.0(7) 12_566 . ?
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 2.9379(12) 4_665 ?
Zn1 O1 1.904(4) . ?
Zn1 O2 1.940(3) 4_665 ?
Zn1 O4 1.9507(6) . ?
Zn1 N51 1.994(5) . ?
O1 C1 1.249(8) . ?
O2 C1 1.310(7) . ?
O3 C8 1.292(13) . ?
O54 C58 1.223(9) . ?
N1 H1 0.8800 . ?
N1 C5 1.482(9) . ?
N1 C8 1.339(9) . ?
C2 C3 1.389(11) . ?
C2 C7 1.354(9) . ?
C2 C1 1.516(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.474(10) . ?
C5 C6 1.334(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.358(8) . ?
C7 H7 0.9500 . ?
N51 C52 1.368(8) . ?
N51 C56 1.318(7) . ?
N52 H52 0.8800 . ?
N52 C54 1.403(8) . ?
N52 C58 1.368(7) . ?
C52 H52A 0.9500 . ?
C52 C53 1.338(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.411(8) . ?
C54 C55 1.410(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.337(8) . ?
C56 H56 0.9500 . ?
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 -8.8(9) . . . . ?
Zn1 O1 C1 C2 169.1(4) . . . . ?
Zn1 O2 C1 O1 2.9(8) 4_665 . . . ?
Zn1 O2 C1 C2 -175.1(3) 4_665 . . . ?
Zn1 N51 C52 C53 -175.2(5) . . . . ?
Zn1 N51 C56 C55 174.8(5) . . . . ?
N1 C5 C6 C7 179.3(6) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C3 C2 C7 C6 1.1(10) . . . . ?
C3 C2 C1 O1 -177.3(6) . . . . ?
C3 C2 C1 O2 0.8(8) . . . . ?
C3 C4 C5 N1 -179.5(6) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C7 -0.7(12) . . . . ?
C5 N1 C8 O3 -0.8(7) . . . . ?
C5 N1 C8 N1 179.2(7) . . . 11 ?
C5 C6 C7 C2 -0.1(11) . . . . ?
C7 C2 C3 C4 -1.3(11) . . . . ?
C7 C2 C1 O1 1.5(8) . . . . ?
C7 C2 C1 O2 179.7(5) . . . . ?
C8 N1 C5 C4 -176.4(5) . . . . ?
C8 N1 C5 C6 3.5(11) . . . . ?
N51 C52 C53 C54 0.9(11) . . . . ?
N52 C54 C55 C56 179.9(6) . . . . ?
C1 C2 C3 C4 177.5(6) . . . . ?
C1 C2 C7 C6 -177.7(6) . . . . ?
C52 N51 C56 C55 -2.6(9) . . . . ?
C52 C53 C54 N52 179.6(6) . . . . ?
C52 C53 C54 C55 -3.8(10) . . . . ?
C53 C54 C55 C56 3.6(9) . . . . ?
C54 N52 C58 O54 -3.2(6) . . . . ?
C54 N52 C58 N52 176.8(6) . . . 12_566 ?
C54 C55 C56 N51 -0.4(10) . . . . ?
C56 N51 C52 C53 2.3(9) . . . . ?
C58 N52 C54 C53 -175.1(5) . . . . ?
C58 N52 C54 C55 8.6(9) . . . . ?
