Construction strategies to modulate the photocatalytic efficiency of Cd(II)-MOFs to photodegrade organic dyes
Wang, Jun; Xiong, Min; Wu, Jian; Kumar, Abhinav; Guo, Jian; Zhang, Wei; Lu, Lu; Singh, Amita; Muddassir, Mohd.; CrystEngComm  (2022) –; doi:10.1039/D2CE01281B

data_7245689
_publ_section_title
;
 Construction strategies to modulate the photocatalytic efficiency of
 Cd(II)-MOFs to photodegrade organic dyes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01281B
_journal_year                    2022
_chemical_formula_moiety         '0.5(C180 H160 Cd14 N24 O68)'
_chemical_formula_sum            'C90 H80 Cd7 N12 O34'
_chemical_formula_weight         2660.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-07-02 deposited with the CCDC.	2022-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.5570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0799(7)
_cell_length_b                   20.0518(14)
_cell_length_c                   21.6998(14)
_cell_measurement_reflns_used    4373
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.588
_cell_measurement_theta_min      2.293
_cell_volume                     4705.8(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0720
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28422
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.737
_diffrn_reflns_theta_min         1.398
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0638 before and 0.0475 after correction. The Ratio of minimum to maximum transmission is 0.8576. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.410
_refine_diff_density_min         -3.894
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         10797
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0686P)^2^+15.7649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7719
_reflns_number_total             10797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01281b2.cif
_cod_data_source_block           1
_cod_database_code               7245689
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.735
_shelx_estimated_absorpt_t_min   0.735
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O15-H15
 0.89 with sigma of 0.01
 O16-H16B = O16-H16A
 0.86 with sigma of 0.01
 H16A-H16B
 1.355 with sigma of 0.01
 H16A-O8_$1
 2.152 with sigma of 0.01
 H16B-O2_$3
 2.152 with sigma of 0.01
 H17A-O9_$2 = H17B-O7_$2
 2 with sigma of 0.02
 O17-H17B = O17-H17A
 1.06 with sigma of 0.01
 H17B-H17A
 1.585 with sigma of 0.01
 H11_$2-H17B
 2.02 with sigma of 0.01
 H15-Cd3_$1 \\sim H15-Cd1 \\sim H15-Cd2 \\sim Cd3_$1-H15
 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C44(H44A,
 H44B), C45(H45A,H45B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C11(H11), C13(H13), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C26(H26), C28(H28), C31(H31), C32(H32),
  C33(H33), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_shelx_res_checksum              97743
_shelx_hkl_checksum              91978
_olex2_submission_special_instructions 'No special instructions were received'