A new 3D 8-connected Cd(ii) MOF as a potent photocatalyst for oxytetracycline antibiotic degradation
Dong, Xiuyan; Li, Yuyan; Li, Duqingcuo; Liao, Donghui; Qin, Tianrui; Prakash, Om; Kumar, Abhinav; Liu, Jianqiang; CrystEngComm  (2022) –; doi:10.1039/D2CE01121B

data_7245564
_publ_section_title
;
 A new 3D 8-connected Cd(ii) MOF as a potent photocatalyst for
 oxytetracycline antibiotic degradation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01121B
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C44 H28 Cd4 N4 O21, H2 O'
_chemical_formula_sum            'C44 H30 Cd4 N4 O22'
_chemical_formula_weight         1416.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.415(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7703(8)
_cell_length_b                   16.1875(10)
_cell_length_c                   22.0193(14)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      59.957
_cell_measurement_theta_min      3.850
_cell_volume                     4523.3(5)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            29397
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.323
_diffrn_reflns_theta_min         3.851
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.671
_exptl_absorpt_correction_T_max  0.3102
_exptl_absorpt_correction_T_min  0.1439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1207 before and 0.0741 after correction.
The Ratio of minimum to maximum transmission is 0.4639.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.394(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0328
_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/[\s^2^(Fo^2^)+(0.0312P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0717
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.862
_reflns_number_gt                8751
_reflns_number_total             9496
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01121b2.cif
_cod_data_source_block           a
_cod_database_code               7245564
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.415
_shelx_estimated_absorpt_t_min   0.361
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.606(9)
 0.394(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
3. Restrained distances
 Cd1-H20A \\sim Cd1-H20B
 with sigma of 0.02
4.a Free rotating group:
 O21(H21A,H21B), O20(H20A,H20B)
4.b Rotating group:
 O22(H22A,H22B), O10(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C35(H35), C16(H16), C19(H19), C31(H31), C40(H40), C24(H24), C6(H6),
 C5(H5), C10(H10), C8(H8), C32(H32), C39(H39), C9(H9), C12(H12), C1(H1), C3(H3),
  C38(H38), C23(H23), C22(H22), C2(H2), C11(H11)
;
_shelx_res_checksum              2085
_olex2_submission_special_instructions 'No special instructions were received'