A 3D paddle-wheel type Cu(ii)-based MOF with pcu topology as an efficient photocatalyst for antibiotics photodegradation
Yan, Mei-Hua; Wang, Jun; Su, Xiao-Yong; Sakiyama, Hiroshi; Qi, Na; Afzal, Mohd; Alarifi, Abdullah; Srivastava, Devyani; Kumar, Abhinav; New Journal of Chemistry 47 (2023) 11134–11142; doi:10.1039/D3NJ01644G

data_7062502
_publ_section_title
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 A 3D paddle-wheel type Cu(ii)-based MOF with pcu topology as an efficient
 photocatalyst for antibiotics photodegradation
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11134
_journal_page_last               11142
_journal_paper_doi               10.1039/D3NJ01644G
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C34 H22 Cu2 N4 O8, 0.25[H2O]'
_chemical_formula_sum            'C34 H22.5 Cu2 N4 O8.25'
_chemical_formula_weight         746.171
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_Int_Tables_number      13
_audit_creation_date             2023-05-03
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2023.03.24 svn.rc9df729e for OlexSys, GUI svn.r6758)
;
_audit_update_record
;
2023-05-10 deposited with the CCDC.	2023-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.552(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9001(8)
_cell_length_b                   10.8846(8)
_cell_length_c                   13.6953(10)
_cell_measurement_reflns_used    2919
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.630
_cell_measurement_theta_min      2.442
_cell_volume                     1540.4(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9672
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9672
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9127
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9672
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0529 before and 0.0359 after correction.
The Ratio of minimum to maximum transmission is 0.9170.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             758.956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.3976
_refine_diff_density_min         -0.3435
_refine_diff_density_rms         0.0811
_refine_ls_d_res_high            0.7657
_refine_ls_d_res_low             7.2558
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    31
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3484
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.0259
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.7209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0753
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -14
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -8
_reflns_number_gt                2826
_reflns_number_total             3484
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3nj01644g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments          'Adding full bibliography for 7062502.cif.'
_cod_database_code               7062502
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C14-C19 \\sim C14-C19A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
 C14-C18 \\sim C14-C18A
 with sigma of 0.04
 C15-C17 \\sim C15A-C17A
 with sigma of 0.04
 C16-C18 \\sim C16A-C18A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C15A \\sim C16A \\sim C17A \\sim C18A \\sim C19A: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C15A, C18A, C16A, C19A, C17A, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(H15A)=Sof(H16A)=Sof(H18A)=Sof(H19A)=1-FVAR(1)
 Sof(C15)=Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(H19)=Sof(H18)=Sof(H16)=Sof(H15)=FVAR(1)
 Fixed Sof: O1(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C19(H19),
 C18(H18), C16(H16), C15(H15), C15A(H15A), C16A(H16A), C18A(H18A), C19A(H19A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 4 electrons were 
found in a volume of 70\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 0.25[H2O] per Formula Unit 
which account for 5 electrons per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'