Two novel supramolecular structures of Evans–Showell type polyoxometalate for heterogeneous and efficient catalytic conversion of different sulfides
An, Haiyan; Huang, Yaohui; Chen, Yanhong; Zhu, Qingshan; Wei, Yuting; New Journal of Chemistry 47 (2023) 13528–13537; doi:10.1039/D3NJ01441J

data_7062534
_publ_section_title
;
 Two novel supramolecular structures of Evans--Showell type
 polyoxometalate for heterogeneous and efficient catalytic conversion of
 different sulfides
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13528
_journal_page_last               13537
_journal_paper_doi               10.1039/D3NJ01441J
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C60 H60 Co4 Mo10 N12 O44'
_chemical_formula_weight         2848.32
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-21 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    193(2)
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_cell_volume                     8179.4(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.406
_exptl_absorpt_coefficient_mu    2.369
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+29.7399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7655
_reflns_number_total             9380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01441j2.cif
_cod_data_source_block           mo_221211_xtal_WQANGZ089381_0m
_cod_depositor_comments
'Adding full bibliography for 7062534--7062535.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7062534
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.798
_shelx_res_checksum              67127
_shelx_hkl_checksum              95784