High-efficiency green catalytic conversion for waste CS2 by non-noble metal cage-based MOFs: an access pathway to high-value thiazolidine-2-thione
Ding, Wenyu; Tang, Xinyu; Jin, Sheng; Li, Zhao; Xu, Dongwei; Kang, Xiaomin; Liu, Zhiliang; Green Chemistry 27 (2025) 218–226; doi:10.1039/D4GC04541F

data_7249575
_publ_section_title
;
 High-efficiency green catalytic conversion for waste CS2 by non-noble
 metal cage-based MOFs: an access pathway to high-value
 thiazolidine-2-thione
;
_journal_issue                   1
_journal_name_full               'Green Chemistry'
_journal_page_first              218
_journal_page_last               226
_journal_paper_doi               10.1039/D4GC04541F
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C44 H26 Co3 N4 O13, 4[C3H7NO], 5[CH4O]'
_chemical_formula_sum            'C61 H73.97 Co3 N8 O22'
_chemical_formula_weight         1448.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc2jfywt
_audit_creation_date             2024-03-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-03-03 deposited with the CCDC.	2024-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   17.0841(8)
_cell_length_b                   17.0841(8)
_cell_length_c                   14.9800(9)
_cell_measurement_reflns_used    2891
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.38
_cell_volume                     3786.4(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.391
_diffrn_reflns_theta_min         2.384
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0685 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.8726.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       block
_exptl_crystal_F_000             1506
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0604P)^2^+0.9342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1423
_reflns_number_total             1803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4gc04541f2.cif
_cod_data_source_block           test_pl_sq
_cod_depositor_comments          'Adding full bibliography for 7249575.cif.'
_cod_original_cell_volume        3786.4(4)
_cod_database_code               7249575
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C1, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N2)
4. Others
 Fixed Sof: C1(0.16665) H1(0.16665) N2(0.083333)
5.a Riding coordinates:
 C8(H8)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C4(H4)
;
_shelx_res_checksum              90658
_shelx_hkl_checksum              11052
_shelx_fab_checksum              582
_platon_squeeze_special_details
;
A solvent mask was calculated and 469 electrons were 
found in a volume of 2203\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
4[C3H7NO], 5[CH4O] per Asymmetric Unit 
which account for 500 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'