Two POM-based compounds containing Zn-capped Keggin anions as decent heterogeneous catalysts for sulfur oxidation and cycloaddition of CO2 reactions
Zhu, Yinhua; Yang, Jianbo; Liu, Xiaomei; Wang, Jilei; Ping, Qingdong; Du, Zeyu; Li, Jianian; Zang, Tingting; Mei, Hua; Xu, Yan; Dalton Transactions  (2022) –; doi:10.1039/D1DT04348J

data_7709331
_publ_section_title
;
 Two POM-based compounds containing Zn-capped Keggin anions as decent
 heterogeneous catalysts for sulfur oxidation and cycloaddition of CO2
 reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04348J
_journal_year                    2022
_chemical_formula_sum            'C55 H58 Mo12 N12 O40.5 P Zn2'
_chemical_formula_weight         2848.12
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-01 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.755(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.936(2)
_cell_length_b                   18.220(2)
_cell_length_c                   19.260(2)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.9915
_cell_measurement_theta_min      2.3915
_cell_volume                     8043.0(14)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.428
_exptl_absorpt_coefficient_mu    2.504
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_description       block
_exptl_crystal_F_000             5500
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7073
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0240P)^2^+16.9351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6278
_reflns_number_total             7073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04348j2.cif
_cod_data_source_block           a01
_cod_original_cell_volume        8043.0(16)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C55 H58 Mo12 N12 O40.50 P Zn2'
_cod_database_code               7709331
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.737
_shelx_estimated_absorpt_t_max   0.753
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_shelx_res_checksum              22097
_shelx_hkl_checksum              48144