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_7062535
_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            'C30 H24 Co2 Cu3 Mo10 N6 O48'
_chemical_formula_weight         2504.43
_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   geom
_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
_cell_angle_beta                 106.9253(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0443(6)
_cell_length_b                   20.4432(10)
_cell_length_c                   20.5811(9)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.65
_cell_volume                     6458.1(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            42083
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.245
_exptl_absorpt_coefficient_mu    3.444
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             4764
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     896
_refine_ls_number_reflns         11347
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.168
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0457P)^2^+28.8809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8579
_reflns_number_total             11347
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj01441j2.cif
_cod_data_source_block           q
_cod_depositor_comments
'Adding full bibliography for 7062534--7062535.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7062535
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              53961
_shelx_hkl_checksum              9684