Carbazole-functionalized MOFs for efficient selective photocatalytic oxidation of thioethers to sulfoxides
Zhang, Dan; Zhang, Mengrui; Jing, Xu; Duan, Chunying; Chemical Communications 61 (2025) 8260–8263; doi:10.1039/D5CC01247C

data_7134493
_publ_section_title
;
 Carbazole-functionalized MOFs for efficient selective photocatalytic
 oxidation of thioethers to sulfoxides
;
_journal_issue                   45
_journal_name_full               'Chemical Communications'
_journal_page_first              8260
_journal_page_last               8263
_journal_paper_doi               10.1039/D5CC01247C
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C56 H24 Co3 N4 O16, 4[C3H7NO]'
_chemical_formula_sum            'C68 H52 Co3 N8 O20'
_chemical_formula_weight         1477.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-04-02
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.183(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9250(15)
_cell_length_b                   15.3495(11)
_cell_length_c                   23.0003(19)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      24.985
_cell_measurement_theta_min      2.565
_cell_volume                     7593.5(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      302.30
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        24.497
_diffrn_reflns_theta_max         24.497
_diffrn_reflns_theta_min         2.349
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0814 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.9260.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5970
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0981P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1576
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4616
_reflns_number_total             5970
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc01247c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7134493--7134494.cif.'
_cod_database_code               7134493
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22B(H22B), C16L(H16L), C18Q(H18Q), C4U(H4U), C9V(H9V), C20X(H20X),
 C26Y(H26Y), C27Z(H27Z), C11(H11), C12(H12), C5(H5), C6(H6)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 631 electrons were 
found in a volume of 3795\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
2[C3H7NO] per Asymmetric Unit 
which account for 640 electrons 
per unit cell.
;
_shelx_res_checksum              48606
_shelx_hkl_checksum              61397
_shelx_fab_checksum              17466
_olex2_submission_special_instructions 'No special instructions were received'