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#$Date: 2025-07-06 17:57:21 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250482.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_7250482
loop_
_publ_author_name
'Liu, Haitao'
'Li, Senlin'
'Zhao, Bo'
'Gu, Yanan'
'Sun, Qiaozhen'
'Zhang, Bingguang'
_publ_section_title
;
 Central metal ion of MOFs modulates the fluorescence detection of Fe3+
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4582
_journal_page_last               4590
_journal_paper_doi               10.1039/D5CE00419E
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C20 H12 N4 O4 Zn, 1.5(H2 O)'
_chemical_formula_sum            'C20 H15 N4 O5.5 Zn'
_chemical_formula_weight         464.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-11-22 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 129.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.585(4)
_cell_length_b                   11.4983(18)
_cell_length_c                   16.964(5)
_cell_measurement_reflns_used    11146
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.454
_cell_measurement_theta_min      2.964
_cell_volume                     3713.2(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0857
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10849
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.558
_diffrn_reflns_theta_min         2.069
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.5532
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0498
_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)+(0.0540P)²+4.2325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1233
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             4213
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00419e2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7250482--7250483.cif.'
_cod_original_cell_volume        3713.2(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H15 N4 O5.50 Zn'
_cod_database_code               7250482
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 -0.15867(2) 0.31731(4) -0.22087(4) 0.02025(15) Uani 1 1 d . . . . .
N3 N -0.13047(17) 0.1505(3) -0.1906(3) 0.0263(8) Uani 1 1 d . . . . .
C4 C -0.0796(2) 0.0958(3) -0.1809(3) 0.0274(10) Uani 1 1 d . . . . .
H4A H -0.0524 0.1279 -0.1959 0.033 Uiso 1 1 calc R U . . .
N4 N -0.07243(15) -0.0133(3) -0.1463(2) 0.0206(7) Uani 1 1 d . . . . .
C16 C 0.24539(19) 0.0214(4) 0.0038(3) 0.0247(9) Uani 1 1 d . . . . .
C19 C 0.2895(2) 0.1136(4) 0.0837(3) 0.0296(10) Uani 1 1 d . . . . .
C17 C 0.26691(19) -0.0294(3) -0.0465(3) 0.0245(9) Uani 1 1 d . . . . .
H17A H 0.3053 0.0010 -0.0382 0.029 Uiso 1 1 calc R U . . .
C15 C 0.18470(18) -0.0190(3) -0.0158(3) 0.0238(9) Uani 1 1 d . . . . .
H15A H 0.1683 0.0182 0.0143 0.029 Uiso 1 1 calc R U . . .
C5 C -0.12292(19) -0.0276(3) -0.1350(3) 0.0262(10) Uani 1 1 d . . . . .
H5A H -0.1310 -0.0942 -0.1126 0.031 Uiso 1 1 calc R U . . .
C6 C -0.1580(2) 0.0727(3) -0.1624(3) 0.0282(10) Uani 1 1 d . . . . .
H6A H -0.1952 0.0878 -0.1625 0.034 Uiso 1 1 calc R U . . .
C18 C 0.23165(19) -0.1254(4) -0.1092(3) 0.0222(9) Uani 1 1 d . . . . .
C14 C 0.14766(18) -0.1138(3) -0.0794(3) 0.0204(8) Uani 1 1 d . . . . .
C13 C 0.17318(18) -0.1682(3) -0.1235(3) 0.0216(9) Uani 1 1 d . . . . .
H13A H 0.1507 -0.2343 -0.1631 0.026 Uiso 1 1 calc R U . . .
C20 C 0.25390(19) -0.1795(4) -0.1659(3) 0.0230(9) Uani 1 1 d . . . . .
O4 O 0.21843(14) -0.2580(3) -0.2276(2) 0.0337(7) Uani 1 1 d . . . . .
C9 C -0.02482(18) -0.0998(3) -0.1305(3) 0.0193(8) Uani 1 1 d . . . . .
C8 C -0.04029(19) -0.2152(3) -0.1305(3) 0.0222(9) Uani 1 1 d . . . . .
H8A H -0.0799 -0.2360 -0.1381 0.027 Uiso 1 1 calc R U . . .
C11 C 0.08198(18) -0.1518(3) -0.1000(3) 0.0201(9) Uani 1 1 d . . . . .
C12 C 0.06543(19) -0.2688(3) -0.1041(3) 0.0221(9) Uani 1 1 d . . . . .
H12A H 0.0948 -0.3264 -0.0970 0.026 Uiso 1 1 calc R U . . .
C7 C 0.00464(18) -0.2990(3) -0.1189(3) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.03562(19) -0.0675(3) -0.1146(3) 0.0238(9) Uani 1 1 d . . . . .
H10A H 0.0454 0.0109 -0.1137 0.029 Uiso 1 1 calc R U . . .
N2 N -0.01244(15) -0.4190(3) -0.1224(3) 0.0227(8) Uani 1 1 d . . . . .
C1 C -0.07731(19) -0.4646(3) -0.1763(3) 0.0246(9) Uani 1 1 d . . . . .
H1A H -0.1186 -0.4221 -0.2194 0.029 Uiso 1 1 calc R U . . .
N1 N -0.07470(15) -0.5776(3) -0.1600(3) 0.0240(8) Uani 1 1 d . . . . .
C3 C -0.00449(19) -0.6047(4) -0.0901(3) 0.0282(10) Uani 1 1 d . . . . .
H3A H 0.0134 -0.6783 -0.0632 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0343(2) -0.5088(4) -0.0665(3) 0.0302(10) Uani 1 1 d . . . . .
H2A H 0.0831 -0.5038 -0.0214 0.036 Uiso 1 1 calc R U . . .
O1 O 0.27307(14) 0.1324(3) 0.1409(2) 0.0342(7) Uani 1 1 d . . . . .
O2 O 0.33921(17) 0.1593(3) 0.0945(3) 0.0524(10) Uani 1 1 d . . . . .
O3 O 0.30990(14) -0.1371(3) -0.1450(2) 0.0319(7) Uani 1 1 d . . . . .
OW1 O 0.13982(19) -0.2803(4) -0.4480(4) 0.0766(14) Uani 1 1 d D . . . .
HW1A H 0.1803(15) -0.274(6) -0.390(2) 0.115 Uiso 1 1 d D U . . .
HW1B H 0.147(3) -0.278(7) -0.491(3) 0.115 Uiso 1 1 d D U . . .
OW2 O 0.0000 0.2418(12) -0.2500 0.053(4) Uani 0.5 2 d S T P A 1
OW2' O -0.0307(9) 0.2277(15) -0.2916(13) 0.035(5) Uani 0.25 1 d . U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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 O3 108.76(12) 8_455 3_455 ?
O1 Zn1 N3 119.86(14) 8_455 . ?
O3 Zn1 N3 107.93(13) 3_455 . ?
O1 Zn1 N1 105.39(13) 8_455 1_565 ?
O3 Zn1 N1 101.86(13) 3_455 1_565 ?
N3 Zn1 N1 111.55(13) . 1_565 ?
C4 N3 C6 106.5(3) . . ?
C4 N3 Zn1 129.9(3) . . ?
C6 N3 Zn1 123.1(2) . . ?
N3 C4 N4 110.6(3) . . ?
N3 C4 H4A 124.7 . . ?
N4 C4 H4A 124.7 . . ?
C4 N4 C5 106.8(3) . . ?
C4 N4 C9 126.6(3) . . ?
C5 N4 C9 126.5(3) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 C19 120.7(3) . . ?
C15 C16 C19 120.3(3) . . ?
O2 C19 O1 124.9(4) . . ?
O2 C19 C16 121.0(4) . . ?
O1 C19 C16 113.9(3) . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15A 119.2 . . ?
C14 C15 H15A 119.2 . . ?
C6 C5 N4 106.8(3) . . ?
C6 C5 H5A 126.6 . . ?
N4 C5 H5A 126.6 . . ?
C5 C6 N3 109.3(3) . . ?
C5 C6 H6A 125.3 . . ?
N3 C6 H6A 125.3 . . ?
C13 C18 C17 119.3(3) . . ?
C13 C18 C20 119.8(4) . . ?
C17 C18 C20 120.9(3) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C11 122.3(3) . . ?
C15 C14 C11 119.5(3) . . ?
C18 C13 C14 121.1(4) . . ?
C18 C13 H13A 119.5 . . ?
C14 C13 H13A 119.5 . . ?
O4 C20 O3 124.9(3) . . ?
O4 C20 C18 119.8(3) . . ?
O3 C20 C18 115.3(4) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 N4 118.5(3) . . ?
C10 C9 N4 120.2(3) . . ?
C9 C8 C7 118.3(3) . . ?
C9 C8 H8A 120.8 . . ?
C7 C8 H8A 120.8 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 C14 118.8(3) . . ?
C12 C11 C14 122.3(3) . . ?
C7 C12 C11 119.7(3) . . ?
C7 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C8 C7 C12 121.4(3) . . ?
C8 C7 N2 118.6(3) . . ?
C12 C7 N2 120.0(3) . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C1 N2 C2 106.8(3) . . ?
C1 N2 C7 126.4(3) . . ?
C2 N2 C7 126.7(3) . . ?
N1 C1 N2 111.2(3) . . ?
N1 C1 H1A 124.4 . . ?
N2 C1 H1A 124.4 . . ?
C1 N1 C3 105.8(3) . . ?
C1 N1 Zn1 125.6(3) . 1_545 ?
C3 N1 Zn1 128.6(3) . 1_545 ?
C2 C3 N1 109.8(4) . . ?
C2 C3 H3A 125.1 . . ?
N1 C3 H3A 125.1 . . ?
C3 C2 N2 106.5(3) . . ?
C3 C2 H2A 126.8 . . ?
N2 C2 H2A 126.8 . . ?
C19 O1 Zn1 121.7(3) . 8_556 ?
C20 O3 Zn1 121.5(3) . 3_545 ?
HW1A OW1 HW1B 104.3(17) . . ?
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 O1 1.916(3) 8_455 ?
Zn1 O3 1.946(3) 3_455 ?
Zn1 N3 1.994(3) . ?
Zn1 N1 2.023(3) 1_565 ?
N3 C4 1.313(5) . ?
N3 C6 1.376(5) . ?
C4 N4 1.349(5) . ?
C4 H4A 0.9300 . ?
N4 C5 1.380(4) . ?
N4 C9 1.426(4) . ?
C16 C17 1.385(5) . ?
C16 C15 1.387(5) . ?
C16 C19 1.509(5) . ?
C19 O2 1.232(5) . ?
C19 O1 1.284(5) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9300 . ?
C15 C14 1.392(5) . ?
C15 H15A 0.9300 . ?
C5 C6 1.335(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C18 C13 1.388(5) . ?
C18 C20 1.508(5) . ?
C14 C13 1.392(5) . ?
C14 C11 1.486(5) . ?
C13 H13A 0.9300 . ?
C20 O4 1.232(5) . ?
C20 O3 1.281(4) . ?
C9 C8 1.380(5) . ?
C9 C10 1.383(5) . ?
C8 C7 1.383(5) . ?
C8 H8A 0.9300 . ?
C11 C10 1.393(5) . ?
C11 C12 1.395(5) . ?
C12 C7 1.394(5) . ?
C12 H12A 0.9300 . ?
C7 N2 1.432(5) . ?
C10 H10A 0.9300 . ?
N2 C1 1.345(4) . ?
N2 C2 1.381(5) . ?
C1 N1 1.321(5) . ?
C1 H1A 0.9300 . ?
N1 C3 1.375(5) . ?
N1 Zn1 2.023(3) 1_545 ?
C3 C2 1.342(5) . ?
C3 H3A 0.9300 . ?
C2 H2A 0.9300 . ?
O1 Zn1 1.915(3) 8_556 ?
O3 Zn1 1.945(3) 3_545 ?
OW1 HW1A 0.848(10) . ?
OW1 HW1B 0.852(10) . ?
OW2' OW2' 1.26(3) 2_554 ?
