#------------------------------------------------------------------------------
#$Date: 2022-01-01 02:11:09 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/41/7244117.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_7244117
loop_
_publ_author_name
'Bai, Ye'
'Zhang, Mei-li'
'Wang, Bo-Tao'
'Ren, Yi-Xia'
'Zhao, Yu-Chao'
'Yang, Hua'
'Yang, Xiaogang'
_publ_section_title
;
 Four MOFs with isomeric ligands as fluorescent probes for highly
 selective, sensitive and stable detection of antibiotics in water
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              169
_journal_page_last               181
_journal_paper_doi               10.1039/D1CE01261D
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         'C22 H20 Cd N4 O5'
_chemical_formula_sum            'C22 H20 Cd N4 O5'
_chemical_formula_weight         532.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           52
_space_group_name_Hall           '-P 2a 2bc'
_space_group_name_H-M_alt        'P n n a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-02-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-25 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.4715(7)
_cell_length_b                   8.9399(3)
_cell_length_c                   9.9133(3)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.440
_cell_measurement_theta_min      3.068
_cell_volume                     2168.76(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            31911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.514
_diffrn_reflns_theta_min         3.068
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.8479.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+1.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0662
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1957
_reflns_number_total             2500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce01261d2.cif
_cod_data_source_block           111_sq
_cod_database_code               7244117
_shelx_shelxl_version_number     2016/6
_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   0.867
_shelx_estimated_absorpt_t_min   0.779
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
3.a Rotating group:
 O3(H3A,H3B)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C6(H6), C11(H11), C7(H7), C5(H5), C4(H4), C10(H10)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'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
Cd1 Cd 0.33889(2) -0.250000 0.250000 0.01982(8) Uani 1 2 d S T P . .
O3 O 0.24393(11) -0.250000 0.250000 0.0453(7) Uani 1 2 d S T P . .
H3A H 0.231154 -0.185974 0.309103 0.068 Uiso 0.5 1 d GR . . . .
H3B H 0.231154 -0.335906 0.278729 0.068 Uiso 0.5 1 d GR . . . .
N1 N 0.34185(8) -0.3594(2) 0.4612(2) 0.0256(4) Uani 1 1 d . . . . .
O1 O 0.40876(7) -0.07578(18) 0.3043(2) 0.0324(4) Uani 1 1 d . . . . .
C12 C 0.36532(14) -0.750000 0.750000 0.0235(7) Uani 1 2 d S T P . .
H12 H 0.327318 -0.750003 0.750001 0.028 Uiso 1 2 calc RS T P . .
O2 O 0.32613(7) 0.0122(2) 0.33898(19) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.36518(8) -0.5194(2) 0.62034(19) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.37791(10) -0.4602(2) 0.4983(2) 0.0236(5) Uani 1 1 d . . . . .
H8 H 0.408254 -0.487463 0.447429 0.028 Uiso 1 1 calc R . . . .
C1 C 0.37757(10) 0.0263(3) 0.3385(2) 0.0239(5) Uani 1 1 d . . . . .
C6 C 0.30468(11) -0.3520(3) 0.5645(3) 0.0352(6) Uani 1 1 d . . . . .
H6 H 0.274553 -0.288614 0.566592 0.042 Uiso 1 1 calc R . . . .
C11 C 0.47886(14) -0.750000 0.750000 0.0285(7) Uani 1 2 d S T P . .
H11 H 0.516862 -0.749998 0.750002 0.034 Uiso 1 2 calc RS T P . .
C3 C 0.45429(10) 0.2164(2) 0.3142(3) 0.0259(5) Uani 1 1 d . . . . .
C7 C 0.31809(11) -0.4496(3) 0.6625(3) 0.0336(6) Uani 1 1 d . . . . .
H7 H 0.299290 -0.466429 0.742555 0.040 Uiso 1 1 calc R . . . .
C5 C 0.55299(11) 0.2185(3) 0.3132(3) 0.0419(7) Uani 1 1 d . . . . .
H5 H 0.585858 0.197491 0.356288 0.050 Uiso 1 1 calc R . . . .
C4 C 0.50405(11) 0.1864(3) 0.3759(3) 0.0344(6) Uani 1 1 d . . . . .
H4 H 0.504390 0.143735 0.461438 0.041 Uiso 1 1 calc R . . . .
C10 C 0.45082(10) -0.6338(3) 0.6899(3) 0.0259(5) Uani 1 1 d . . . . .
H10 H 0.469776 -0.554791 0.650699 0.031 Uiso 1 1 calc R . . . .
C9 C 0.39437(9) -0.6358(2) 0.6883(2) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.40177(11) 0.1746(3) 0.3842(3) 0.0346(6) Uani 1 1 d . . . . .
H2A H 0.375120 0.253005 0.368469 0.041 Uiso 1 1 calc R . . . .
H2B H 0.408444 0.169863 0.480511 0.041 Uiso 1 1 calc R . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O3 Cd1 O1 136.06(4) . 3_545 ?
O3 Cd1 O1 136.06(4) . . ?
O3 Cd1 O2 82.89(4) . 3_545 ?
O3 Cd1 O2 82.90(4) . . ?
N1 Cd1 O3 91.80(5) . . ?
N1 Cd1 O3 91.80(5) 3_545 . ?
N1 Cd1 N1 176.40(10) 3_545 . ?
N1 Cd1 O1 84.55(7) 3_545 . ?
N1 Cd1 O1 92.85(7) 3_545 3_545 ?
N1 Cd1 O1 92.85(7) . . ?
N1 Cd1 O1 84.55(7) . 3_545 ?
N1 Cd1 O2 85.84(7) 3_545 . ?
N1 Cd1 O2 85.84(7) . 3_545 ?
N1 Cd1 O2 94.61(7) . . ?
N1 Cd1 O2 94.61(7) 3_545 3_545 ?
O1 Cd1 O1 87.88(8) . 3_545 ?
O1 Cd1 O2 53.18(6) . . ?
O1 Cd1 O2 53.18(6) 3_545 3_545 ?
O1 Cd1 O2 141.02(6) 3_545 . ?
O1 Cd1 O2 141.03(6) . 3_545 ?
O2 Cd1 O2 165.79(8) . 3_545 ?
Cd1 O3 H3A 110.9 . . ?
Cd1 O3 H3A 110.9 . 3_545 ?
Cd1 O3 H3B 110.9 . . ?
Cd1 O3 H3B 110.893(3) . 3_545 ?
H3A O3 H3A 138.2 . 3_545 ?
H3A O3 H3B 103.2 3_545 3_545 ?
H3A O3 H3B 103.2 . . ?
H3A O3 H3B 61.2 . 3_545 ?
H3B O3 H3A 61.2 . 3_545 ?
H3B O3 H3B 138.2 . 3_545 ?
C8 N1 Cd1 124.39(16) . . ?
C8 N1 C6 105.6(2) . . ?
C6 N1 Cd1 129.41(16) . . ?
C1 O1 Cd1 95.86(14) . . ?
C9 C12 H12 120.9 . . ?
C9 C12 H12 120.9 3_536 . ?
C9 C12 C9 118.3(3) . 3_536 ?
C1 O2 Cd1 88.20(14) . . ?
C8 N2 C7 106.63(19) . . ?
C8 N2 C9 126.09(19) . . ?
C7 N2 C9 127.2(2) . . ?
N1 C8 N2 111.3(2) . . ?
N1 C8 H8 124.4 . . ?
N2 C8 H8 124.4 . . ?
O1 C1 O2 122.7(2) . . ?
O1 C1 C2 119.0(2) . . ?
O2 C1 C2 118.3(2) . . ?
N1 C6 H6 124.9 . . ?
C7 C6 N1 110.2(2) . . ?
C7 C6 H6 124.9 . . ?
C10 C11 H11 119.8 3_536 . ?
C10 C11 H11 119.8 . . ?
C10 C11 C10 120.4(3) 3_536 . ?
C3 C3 C2 121.46(16) 3 . ?
C4 C3 C3 118.72(17) . 3 ?
C4 C3 C2 119.8(3) . . ?
N2 C7 H7 126.9 . . ?
C6 C7 N2 106.2(2) . . ?
C6 C7 H7 126.9 . . ?
C5 C5 H5 120.1 3 . ?
C5 C5 C4 119.76(18) 3 . ?
C4 C5 H5 120.1 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.2 . . ?
C11 C10 H10 120.3 . . ?
C11 C10 C9 119.5(2) . . ?
C9 C10 H10 120.3 . . ?
C12 C9 N2 119.2(2) . . ?
C10 C9 C12 121.2(2) . . ?
C10 C9 N2 119.7(2) . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 C1 114.3(2) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
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
Cd1 O3 2.324(3) . ?
Cd1 N1 2.3119(19) 3_545 ?
Cd1 N1 2.3119(19) . ?
Cd1 O1 2.3747(17) 3_545 ?
Cd1 O1 2.3747(17) . ?
Cd1 O2 2.5239(18) . ?
Cd1 O2 2.5240(18) 3_545 ?
O3 H3A 0.8768 . ?
O3 H3A 0.8767 3_545 ?
O3 H3B 0.8768 3_545 ?
O3 H3B 0.8768 . ?
N1 C8 1.314(3) . ?
N1 C6 1.371(3) . ?
O1 C1 1.237(3) . ?
C12 H12 0.9300 . ?
C12 C9 1.386(3) 3_536 ?
C12 C9 1.386(3) . ?
O2 C1 1.265(3) . ?
N2 C8 1.357(3) . ?
N2 C7 1.375(3) . ?
N2 C9 1.431(3) . ?
C8 H8 0.9300 . ?
C1 C2 1.520(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.346(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(3) 3_536 ?
C11 C10 1.380(3) . ?
C3 C3 1.407(6) 3 ?
C3 C4 1.389(4) . ?
C3 C2 1.507(4) . ?
C7 H7 0.9300 . ?
C5 C5 1.373(7) 3 ?
C5 H5 0.9300 . ?
C5 C4 1.379(4) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.382(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
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
Cd1 N1 C8 N2 -171.40(15) . . . . ?
Cd1 N1 C6 C7 170.84(18) . . . . ?
Cd1 O1 C1 O2 1.7(3) . . . . ?
Cd1 O1 C1 C2 -179.29(19) . . . . ?
Cd1 O2 C1 O1 -1.6(2) . . . . ?
Cd1 O2 C1 C2 179.4(2) . . . . ?
N1 C6 C7 N2 0.5(3) . . . . ?
O1 C1 C2 C3 33.0(4) . . . . ?
O2 C1 C2 C3 -147.9(2) . . . . ?
C8 N1 C6 C7 -0.8(3) . . . . ?
C8 N2 C7 C6 0.0(3) . . . . ?
C8 N2 C9 C12 -136.4(2) . . . . ?
C8 N2 C9 C10 42.7(3) . . . . ?
C6 N1 C8 N2 0.8(3) . . . . ?
C11 C10 C9 C12 2.1(3) . . . . ?
C11 C10 C9 N2 -176.93(18) . . . . ?
C3 C3 C4 C5 -1.2(4) 3 . . . ?
C3 C3 C2 C1 81.8(3) 3 . . . ?
C7 N2 C8 N1 -0.5(3) . . . . ?
C7 N2 C9 C12 41.0(3) . . . . ?
C7 N2 C9 C10 -139.9(3) . . . . ?
C5 C5 C4 C3 0.0(5) 3 . . . ?
C4 C3 C2 C1 -97.2(3) . . . . ?
C10 C11 C10 C9 -1.05(16) 3_536 . . . ?
C9 C12 C9 N2 178.0(2) 3_536 . . . ?
C9 C12 C9 C10 -1.08(16) 3_536 . . . ?
C9 N2 C8 N1 177.4(2) . . . . ?
C9 N2 C7 C6 -177.9(2) . . . . ?
C2 C3 C4 C5 177.8(2) . . . . ?
