An Isolated Doughnut-like Molybdenum(V) Cobalto-phosphate Cluster Displaying Excellent Photocatalytic Performance for Carbon Dioxide Conversion
Li, Cheng; Jiang, Hengyu; Kang, Runkun; Wang, Jilei; Mei, Hua; Xu, Yan; Dalton Transactions  (2022) –; doi:10.1039/D2DT01276F

data_7710388
_publ_section_title
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 An Isolated Doughnut-like Molybdenum(V) Cobalto-phosphate Cluster
 Displaying Excellent Photocatalytic Performance for Carbon Dioxide
 Conversion
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01276F
_journal_year                    2022
_chemical_formula_sum            'C22 H145 Co17 Mo16 N2 O183 P25'
_chemical_formula_weight         6677.49
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-05-16 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.038(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   33.455(12)
_cell_length_b                   20.185(12)
_cell_length_c                   30.076(13)
_cell_measurement_reflns_used    6898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.6375
_cell_measurement_theta_min      2.283
_cell_volume                     19999(16)
_computing_cell_refinement       'SAINT (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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1424
_diffrn_reflns_av_unetI/netI     0.1215
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            69944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.183
_exptl_absorpt_coefficient_mu    2.655
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_description       block
_exptl_crystal_F_000             13044
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.439
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         17629
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0686P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10138
_reflns_number_total             17629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01276f2.cif
_cod_data_source_block           krk-18_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710388
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.812
_shelx_estimated_absorpt_t_max   0.848
_exptl_absorpt_special_details   '(SADABS; Sheldrick, 2003)'
_shelx_res_checksum              18103
_shelx_hkl_checksum              87707
_platon_squeeze_special_details
;
Some water molecules removed by SQUEEZE in the refinement. 
According to the elemental and TG analysis, 
8[H2O] per formula unit were removed.
;
_shelx_fab_checksum              63538