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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/7/25/07/7250756.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_7250756
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, 2.08[CH3N1O2], 0.333[CH3N1O2], 0.333[CH3NO2]'
_chemical_formula_sum            'C15.75 H18.25 N5.75 O8.75 Zn'
_chemical_formula_weight         493.48
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2025-07-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-03 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                   32.440(3)
_cell_length_b                   32.440(3)
_cell_length_c                   7.5934(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      38.7890
_cell_measurement_theta_min      4.1520
_cell_volume                     6920.4(10)
_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)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Synergy R'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            4792
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        39.883
_diffrn_reflns_theta_max         39.883
_diffrn_reflns_theta_min         4.163
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.41496
_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    1.421
_exptl_crystal_description       needle
_exptl_crystal_F_000             3036
_exptl_crystal_recrystallization_method
'solvothermal synthesis, drying, solvent exchange with nitromethane'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details
;
 Flack x determined using 292 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0806
_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)+(0.1535P)²+28.4734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2748
_reflns_Friedel_coverage         0.576
_reflns_Friedel_fraction_full    0.935
_reflns_Friedel_fraction_max     0.935
_reflns_number_gt                1000
_reflns_number_total             1368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02649k1.cif
_cod_data_source_block           tmu31_nm_rigsynr_vlchex_sq
_cod_original_cell_volume        6920.4(12)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               7250756
_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   0.827
_shelx_estimated_absorpt_t_min   0.506
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C1-C2
 1.47 with sigma of 0.02
 N1-C8 \\sim N52-C58
 with sigma of 0.02
 N52-C54 \\sim N1-C5
 with sigma of 0.02
 O1-C1 \\sim O2-C1
 with sigma of 0.02
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
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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), C7(H7), C6(H6), C4(H4), N52(H52), C52(H52A), C53(H53),
 C55(H55), C56(H56)
5.b Fitted hexagon refined as free rotating group:
 C3(C2,C7,C6,C5,C4), C52(C53,C54,C55,C56,N51)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 1056 electrons were 
found in a volume of 3489Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
25[CH3NO2], 4[CH3NO2], 4[CH3NO2] per Unit Cell 
which account for 1056 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 0.48862(14) 0.45037(15) 0.5030(5) 0.106(2) Uani 1 1 d . U . . .
O1 O 0.5445(8) 0.4759(8) 0.640(3) 0.119(6) Uani 1 1 d D U . . .
O2 O 0.5672(8) 0.5547(8) 0.628(2) 0.132(7) Uani 1 1 d D U . . .
O3 O 0.7503(8) 0.5007(15) 1.000000 0.173(15) Uani 1 2 d S TU P . .
O4 O 0.500000 0.500000 0.333333 0.109(11) Uani 1 4 d S TU P . .
O54 O 0.506(2) 0.2528(11) 0.166667 0.27(2) Uani 1 2 d S TU P . .
N1 N 0.7605(9) 0.5787(11) 0.936(4) 0.152(10) Uani 1 1 d D U . . .
H1 H 0.783079 0.608763 0.928771 0.183 Uiso 1 1 calc R U . . .
C3 C 0.6532(9) 0.5834(9) 0.776(3) 0.131(10) Uani 1 1 d G U . . .
H3 H 0.644731 0.606937 0.751677 0.157 Uiso 1 1 calc R U . . .
C2 C 0.6216(7) 0.5359(10) 0.738(2) 0.131(10) Uani 1 1 d DG U . . .
C7 C 0.6341(8) 0.5015(7) 0.774(3) 0.138(11) Uani 1 1 d G U . . .
H7 H 0.612459 0.469033 0.747990 0.166 Uiso 1 1 calc R U . . .
C6 C 0.6782(10) 0.5147(9) 0.848(3) 0.135(10) Uani 1 1 d G U . . .
H6 H 0.686662 0.491178 0.872530 0.162 Uiso 1 1 calc R U . . .
C5 C 0.7098(6) 0.5622(10) 0.886(3) 0.137(10) Uani 1 1 d DG U . . .
C4 C 0.6973(8) 0.5966(7) 0.850(3) 0.138(10) Uani 1 1 d G U . . .
H4 H 0.718935 0.629083 0.876220 0.166 Uiso 1 1 calc R U . . .
C8 C 0.7702(11) 0.540(2) 1.000000 0.156(17) Uani 1 2 d DS TU P . .
N52 N 0.4277(14) 0.2423(10) 0.236(5) 0.219(15) Uani 1 1 d D U . . .
H52 H 0.397793 0.219452 0.240957 0.262 Uiso 1 1 calc R U . . .
C1 C 0.5720(10) 0.5187(10) 0.660(5) 0.119(9) Uani 1 1 d D U . . .
C52 C 0.4211(10) 0.3493(11) 0.396(3) 0.159(12) Uani 1 1 d G U . . .
H52A H 0.397568 0.357925 0.418654 0.191 Uiso 1 1 calc R U . . .
C53 C 0.4077(8) 0.3043(9) 0.331(3) 0.179(12) Uani 1 1 d G U . . .
H53 H 0.375146 0.282143 0.309174 0.214 Uiso 1 1 calc R U . . .
C54 C 0.4421(13) 0.2916(7) 0.298(3) 0.202(13) Uani 1 1 d DG U . . .
C55 C 0.4898(11) 0.3240(11) 0.331(4) 0.188(13) Uani 1 1 d G U . . .
H55 H 0.513324 0.315324 0.308337 0.225 Uiso 1 1 calc R U . . .
C56 C 0.5031(8) 0.3690(10) 0.396(3) 0.161(12) Uani 1 1 d G U . . .
H56 H 0.535747 0.391105 0.417818 0.193 Uiso 1 1 calc R U . . .
N51 N 0.4688(12) 0.3816(7) 0.429(2) 0.156(10) Uani 1 1 d G U . . .
C58 C 0.465(3) 0.2327(14) 0.166667 0.22(2) Uani 1 2 d DS 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 81.8(7) . 4_665 ?
O1 Zn1 O2 114.4(9) . 4_665 ?
O1 Zn1 O4 104.9(7) . . ?
O1 Zn1 N51 109.7(11) . . ?
O2 Zn1 Zn1 78.9(7) 4_665 4_665 ?
O2 Zn1 N51 105.3(11) 4_665 . ?
O4 Zn1 Zn1 41.41(12) . 4_665 ?
O4 Zn1 O2 99.9(6) . 4_665 ?
O4 Zn1 N51 122.6(5) . . ?
N51 Zn1 Zn1 163.7(5) . 4_665 ?
C1 O1 Zn1 124(2) . . ?
C1 O2 Zn1 122.9(19) . 4_665 ?
Zn1 O4 Zn1 118.9(2) 7 . ?
Zn1 O4 Zn1 118.9(2) 10_665 4_665 ?
Zn1 O4 Zn1 97.2(2) 7 10_665 ?
Zn1 O4 Zn1 97.2(2) 4_665 . ?
Zn1 O4 Zn1 113.0(2) 7 4_665 ?
Zn1 O4 Zn1 113.0(2) 10_665 . ?
C5 N1 H1 122.3 . . ?
C5 N1 C8 115(2) . . ?
C8 N1 H1 122.3 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 123(2) . . ?
C7 C2 C1 117(2) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 N1 121(2) . . ?
C6 C5 C4 120.0 . . ?
C4 C5 N1 118(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
O3 C8 N1 135.7(19) . 11_657 ?
O3 C8 N1 135.7(19) . . ?
N1 C8 N1 89(4) . 11_657 ?
C54 N52 H52 120.6 . . ?
C58 N52 H52 120.6 . . ?
C58 N52 C54 119(3) . . ?
O1 C1 O2 131(3) . . ?
O1 C1 C2 120(3) . . ?
O2 C1 C2 109(2) . . ?
C53 C52 H52A 120.0 . . ?
C53 C52 N51 120.0 . . ?
N51 C52 H52A 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 N52 120(3) . . ?
C53 C54 C55 120.0 . . ?
C55 C54 N52 120(3) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
N51 C56 C55 120.0 . . ?
N51 C56 H56 120.0 . . ?
C52 N51 Zn1 119(2) . . ?
C56 N51 Zn1 120(2) . . ?
C56 N51 C52 120.0 . . ?
O54 C58 N52 135(2) . . ?
O54 C58 N52 135(2) . 12 ?
N52 C58 N52 90(5) 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 2.921(8) 4_665 ?
Zn1 O1 1.88(2) . ?
Zn1 O2 1.98(2) 4_665 ?
Zn1 O4 1.948(4) . ?
Zn1 N51 2.066(18) . ?
O1 C1 1.23(2) . ?
O2 C1 1.28(2) . ?
O3 C8 1.11(6) . ?
O54 C58 1.13(8) . ?
N1 H1 0.8800 . ?
N1 C5 1.50(2) . ?
N1 C8 1.51(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.3900 . ?
C3 C4 1.3900 . ?
C2 C7 1.3900 . ?
C2 C1 1.53(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
N52 H52 0.8800 . ?
N52 C54 1.50(3) . ?
N52 C58 1.50(4) . ?
C52 H52A 0.9500 . ?
C52 C53 1.3900 . ?
C52 N51 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 N51 1.3900 . ?
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 Zn1 O1 C1 -10(3) 4_665 . . . ?
Zn1 O1 C1 O2 14(6) . . . . ?
Zn1 O1 C1 C2 -166.1(17) . . . . ?
Zn1 O2 C1 O1 -7(6) 4_665 . . . ?
Zn1 O2 C1 C2 173.3(14) 4_665 . . . ?
O2 Zn1 O1 C1 -84(3) 4_665 . . . ?
O4 Zn1 O1 C1 25(3) . . . . ?
N1 C5 C4 C3 170(2) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O1 -175(3) . . . . ?
C3 C2 C1 O2 4(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C7 C2 C1 O1 3(4) . . . . ?
C7 C2 C1 O2 -177(2) . . . . ?
C7 C6 C5 N1 -169(2) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 N1 C8 O3 13(3) . . . . ?
C5 N1 C8 N1 -167(3) . . . 11_657 ?
C4 C3 C2 C7 0.0 . . . . ?
C4 C3 C2 C1 179(2) . . . . ?
C8 N1 C5 C6 -19(3) . . . . ?
C8 N1 C5 C4 171.1(14) . . . . ?
N52 C54 C55 C56 -177(3) . . . . ?
C1 C2 C7 C6 -179(2) . . . . ?
C52 C53 C54 N52 177(3) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C52 N51 Zn1 174.3(14) . . . . ?
C53 C52 N51 C56 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 N52 C58 O54 12(4) . . . . ?
C54 N52 C58 N52 -168(4) . . . 12 ?
C54 C55 C56 N51 0.0 . . . . ?
C55 C56 N51 Zn1 -174.3(14) . . . . ?
C55 C56 N51 C52 0.0 . . . . ?
N51 Zn1 O1 C1 158(3) . . . . ?
N51 C52 C53 C54 0.0 . . . . ?
C58 N52 C54 C53 167.4(19) . . . . ?
C58 N52 C54 C55 -16(4) . . . . ?
