Efficient photodegradation of dyes by a new 3D Cd(ii) MOF with a rare fsh topology
Zhou, Ling-Peng; Yan, Jing-Wen; Wang, Jun; Chi, Xiang; Afzal, Mohd; Alarifi, Abdullah; Srivatava, Devyani; Kumar, Abhinav; CrystEngComm  (2022) –; doi:10.1039/D2CE00590E

data_7245072
_publ_section_title
;
 Efficient photodegradation of dyes by a new 3D Cd(ii) MOF with a rare fsh
 topology
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00590E
_journal_year                    2022
_chemical_formula_moiety         'C22 H20 Cd2 N4 O8'
_chemical_formula_sum            'C22 H20 Cd2 N4 O8'
_chemical_formula_weight         693.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-08 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                84.786(6)
_cell_angle_beta                 68.478(6)
_cell_angle_gamma                73.697(5)
_cell_formula_units_Z            1
_cell_length_a                   7.421(3)
_cell_length_b                   9.209(4)
_cell_length_c                   9.781(4)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.053
_cell_measurement_theta_min      2.304
_cell_volume                     596.8(4)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.946
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3621
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         2.239
_exptl_absorpt_coefficient_mu    1.837
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0724 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.7531. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.293
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2611
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0603
_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/[\s^2^(Fo^2^)+(0.0844P)^2^+5.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1747
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2266
_reflns_number_total             2611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00590e2.cif
_cod_data_source_block           1_a
_cod_database_code               7245072
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.710
_shelx_estimated_absorpt_t_min   0.710
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_shelx_res_checksum              88848
_shelx_hkl_checksum              51726
_olex2_submission_special_instructions 'No special instructions were received'