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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/7/25/07/7250761.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_7250761
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, 0.75[C5H11N1O1], 0.3[C5H11N1O1]'
_chemical_formula_sum            'C18.25 H21.55 N4.05 O4.3 Zn'
_chemical_formula_weight         431.81
_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             2025-05-23
_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                   32.4820(10)
_cell_length_b                   32.4820(10)
_cell_length_c                   7.6302(2)
_cell_measurement_reflns_used    3736
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      67.2290
_cell_measurement_theta_min      4.1470
_cell_volume                     6971.9(4)
_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      100.15
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10060
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        51.993
_diffrn_reflns_theta_max         51.993
_diffrn_reflns_theta_min         4.158
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.77415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_colour_modifier   pale
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       needle
_exptl_crystal_F_000             2686
_exptl_crystal_preparation       'dried at 473K'
_exptl_crystal_recrystallization_method
'solvothermal, from diethylformamide, then dried'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.14(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     303
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0404
_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)+(0.0837P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1168
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.971
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                2178
_reflns_number_total             2583
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02649k1.cif
_cod_data_source_block           tmu31_dry_rigsyndw_sq
_cod_original_cell_volume        6971.9(5)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_original_formula_sum        'C18.25 H21.55 N4.05 O4.30 Zn'
_cod_database_code               7250761
_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   0.919
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.86(8)
 0.14(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
3. 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
4. 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
5.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 709 electrons were 
found in a volume of 3573Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.75[C5H11N1O1], 0.3[C5H11N1O1] per formula unit 
which account for 706 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 0.48784(3) 0.45013(3) 0.50283(10) 0.0827(4) Uani 1 1 d . U . . .
O1 O 0.54690(18) 0.4784(2) 0.6313(7) 0.1050(16) Uani 1 1 d . U . . .
O2 O 0.56667(19) 0.5551(2) 0.6274(6) 0.1157(16) Uani 1 1 d . U . . .
O3 O 0.7530(2) 0.5061(5) 1.000000 0.160(4) Uani 1 2 d S TU P . .
O4 O 0.500000 0.500000 0.333333 0.077(2) Uani 1 4 d S TU P . .
O54 O 0.5021(5) 0.2510(3) 0.166667 0.178(4) Uani 1 2 d S TU P . .
N1 N 0.7565(3) 0.5770(3) 0.9422(9) 0.142(3) Uani 1 1 d . U . . .
H1 H 0.776160 0.607893 0.945699 0.170 Uiso 1 1 calc R U . . .
C2 C 0.6210(3) 0.5353(4) 0.7368(9) 0.099(2) Uani 1 1 d . U . . .
C3 C 0.6535(3) 0.5819(4) 0.7715(10) 0.119(3) Uani 1 1 d . U . . .
H3 H 0.644644 0.605270 0.751651 0.143 Uiso 1 1 calc R U . . .
C4 C 0.6984(3) 0.5963(4) 0.8337(12) 0.129(3) Uani 1 1 d . U . . .
H4 H 0.721132 0.629128 0.846194 0.155 Uiso 1 1 calc R U . . .
C5 C 0.7098(3) 0.5615(4) 0.8778(10) 0.118(3) Uani 1 1 d . U . . .
C6 C 0.6770(3) 0.5135(4) 0.8479(12) 0.122(3) Uani 1 1 d . U . . .
H6 H 0.685181 0.489756 0.872580 0.146 Uiso 1 1 calc R U . . .
C7 C 0.6319(3) 0.5007(4) 0.7812(9) 0.111(3) Uani 1 1 d . U . . .
H7 H 0.608858 0.468102 0.766418 0.133 Uiso 1 1 calc R U . . .
C8 C 0.7741(4) 0.5482(7) 1.000000 0.127(4) Uani 1 2 d S TU P . .
N51 N 0.4715(3) 0.3854(3) 0.4268(8) 0.1014(19) Uani 1 1 d . U . . .
N52 N 0.4315(4) 0.2484(3) 0.2317(10) 0.154(3) Uani 1 1 d . U . . .
H52 H 0.400477 0.229390 0.232147 0.185 Uiso 1 1 calc R U . . .
C1 C 0.5746(3) 0.5215(4) 0.6619(9) 0.097(2) Uani 1 1 d . U . . .
C52 C 0.4263(4) 0.3512(4) 0.3961(11) 0.122(3) Uani 1 1 d . U . . .
H52A H 0.401911 0.358622 0.417711 0.146 Uiso 1 1 calc R U . . .
C53 C 0.4124(4) 0.3049(3) 0.3340(13) 0.131(3) Uani 1 1 d . U . . .
H53 H 0.379820 0.281659 0.318535 0.157 Uiso 1 1 calc R U . . .
C54 C 0.4485(4) 0.2949(4) 0.2967(13) 0.127(3) Uani 1 1 d . U . . .
C55 C 0.4937(4) 0.3288(4) 0.3311(14) 0.128(3) Uani 1 1 d . U . . .
H55 H 0.518371 0.321550 0.313729 0.154 Uiso 1 1 calc R U . . .
C56 C 0.5052(4) 0.3722(4) 0.3889(10) 0.116(3) Uani 1 1 d . U . . .
H56 H 0.537823 0.395026 0.404605 0.139 Uiso 1 1 calc R U . . .
C58 C 0.4588(7) 0.2294(4) 0.166667 0.156(5) 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 79.62(18) . 4_665 ?
O1 Zn1 O2 116.1(2) . 4_665 ?
O1 Zn1 O4 101.63(16) . . ?
O1 Zn1 N51 109.2(3) . . ?
O2 Zn1 Zn1 80.00(18) 4_665 4_665 ?
O2 Zn1 O4 101.21(15) 4_665 . ?
O2 Zn1 N51 107.6(3) 4_665 . ?
O4 Zn1 Zn1 41.48(3) . 4_665 ?
O4 Zn1 N51 121.50(17) . . ?
N51 Zn1 Zn1 162.97(16) . 4_665 ?
C1 O1 Zn1 127.9(5) . . ?
C1 O2 Zn1 126.6(6) . 4_665 ?
Zn1 O4 Zn1 117.87(5) 10_665 4_665 ?
Zn1 O4 Zn1 97.04(5) 7 10_665 ?
Zn1 O4 Zn1 114.20(4) . 10_665 ?
Zn1 O4 Zn1 97.04(5) . 4_665 ?
Zn1 O4 Zn1 117.87(5) . 7 ?
Zn1 O4 Zn1 114.20(4) 7 4_665 ?
C5 N1 H1 116.8 . . ?
C8 N1 H1 116.8 . . ?
C8 N1 C5 126.4(10) . . ?
C3 C2 C7 118.7(8) . . ?
C3 C2 C1 121.7(8) . . ?
C7 C2 C1 119.6(9) . . ?
C2 C3 H3 118.5 . . ?
C2 C3 C4 123.1(9) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.2(9) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 N1 117.6(10) . . ?
C4 C5 C6 120.2(8) . . ?
C6 C5 N1 122.1(9) . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.2(8) . . ?
C7 C6 H6 120.4 . . ?
C2 C7 C6 120.3(10) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
O3 C8 N1 125.7(7) . . ?
O3 C8 N1 125.7(7) . 11_657 ?
N1 C8 N1 108.6(15) 11_657 . ?
C52 N51 Zn1 122.0(6) . . ?
C52 N51 C56 114.3(9) . . ?
C56 N51 Zn1 123.6(7) . . ?
C54 N52 H52 116.5 . . ?
C58 N52 H52 116.5 . . ?
C58 N52 C54 126.9(11) . . ?
O1 C1 O2 125.7(8) . . ?
O1 C1 C2 118.1(8) . . ?
O2 C1 C2 116.1(9) . . ?
N51 C52 H52A 117.6 . . ?
N51 C52 C53 124.8(9) . . ?
C53 C52 H52A 117.6 . . ?
C52 C53 H53 121.5 . . ?
C54 C53 C52 117.1(10) . . ?
C54 C53 H53 121.5 . . ?
C53 C54 N52 113.3(10) . . ?
C55 C54 N52 128.5(10) . . ?
C55 C54 C53 118.1(9) . . ?
C54 C55 H55 118.8 . . ?
C56 C55 C54 122.5(9) . . ?
C56 C55 H55 118.8 . . ?
N51 C56 H56 118.5 . . ?
C55 C56 N51 123.1(10) . . ?
C55 C56 H56 118.5 . . ?
O54 C58 N52 123.3(8) . . ?
O54 C58 N52 123.3(8) . 12 ?
N52 C58 N52 113.5(16) 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 2.9257(17) 4_665 ?
Zn1 O1 1.929(5) . ?
Zn1 O2 1.941(4) 4_665 ?
Zn1 O4 1.9525(8) . ?
Zn1 N51 1.981(7) . ?
O1 C1 1.252(9) . ?
O2 C1 1.267(9) . ?
O3 C8 1.184(17) . ?
O54 C58 1.217(18) . ?
N1 H1 0.8800 . ?
N1 C5 1.426(10) . ?
N1 C8 1.390(13) . ?
C2 C3 1.369(12) . ?
C2 C7 1.381(11) . ?
C2 C1 1.456(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(12) . ?
C5 C6 1.400(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.403(11) . ?
C7 H7 0.9500 . ?
N51 C52 1.348(11) . ?
N51 C56 1.390(10) . ?
N52 H52 0.8800 . ?
N52 C54 1.414(12) . ?
N52 C58 1.401(13) . ?
C52 H52A 0.9500 . ?
C52 C53 1.418(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.393(13) . ?
C54 C55 1.350(13) . ?
C55 H55 0.9500 . ?
C55 C56 1.341(12) . ?
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 7.1(13) . . . . ?
Zn1 O1 C1 C2 -170.1(4) . . . . ?
Zn1 O2 C1 O1 -5.0(12) 4_665 . . . ?
Zn1 O2 C1 C2 172.3(5) 4_665 . . . ?
Zn1 N51 C52 C53 177.0(7) . . . . ?
Zn1 N51 C56 C55 -177.4(7) . . . . ?
N1 C5 C6 C7 -178.7(7) . . . . ?
C2 C3 C4 C5 -5.8(14) . . . . ?
C3 C2 C7 C6 -4.8(12) . . . . ?
C3 C2 C1 O1 179.0(8) . . . . ?
C3 C2 C1 O2 1.5(11) . . . . ?
C3 C4 C5 N1 -180.0(8) . . . . ?
C3 C4 C5 C6 4.1(14) . . . . ?
C4 C5 C6 C7 -3.1(14) . . . . ?
C5 N1 C8 O3 2.1(9) . . . . ?
C5 N1 C8 N1 -177.9(9) . . . 11_657 ?
C5 C6 C7 C2 3.4(13) . . . . ?
C7 C2 C3 C4 6.2(13) . . . . ?
C7 C2 C1 O1 -3.8(11) . . . . ?
C7 C2 C1 O2 178.7(7) . . . . ?
C8 N1 C5 C4 177.1(7) . . . . ?
C8 N1 C5 C6 -7.1(13) . . . . ?
N51 C52 C53 C54 -2.3(14) . . . . ?
N52 C54 C55 C56 178.3(9) . . . . ?
C1 C2 C3 C4 -176.5(8) . . . . ?
C1 C2 C7 C6 177.8(7) . . . . ?
C52 N51 C56 C55 -1.7(12) . . . . ?
C52 C53 C54 N52 -178.6(8) . . . . ?
C52 C53 C54 C55 3.6(15) . . . . ?
C53 C54 C55 C56 -4.3(17) . . . . ?
C54 N52 C58 O54 3.8(10) . . . . ?
C54 N52 C58 N52 -176.2(10) . . . 12 ?
C54 C55 C56 N51 3.4(16) . . . . ?
C56 N51 C52 C53 1.3(12) . . . . ?
C58 N52 C54 C53 173.3(8) . . . . ?
C58 N52 C54 C55 -9.2(17) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.86(8)
2 0.14(8)
