Post-synthetic atomically precise single-Cu<sup>II</sup> sites in a thiacalix[4]arene-supported octahedral Na@Co<sub>24</sub> cluster: the Cu-Co synergistic effect for selective photocatalytic conversion of CO<sub>2</sub> to CO.
Guo, Yinjuan; Li, Jiahui; Zhao, Guiyan; Chen, Baokuan; Hang, Xinxin; Bi, Yanfeng; Chemical communications (Cambridge, England) 59 (2023) 5591–5594; doi:10.1039/d3cc01230a

data_7131541
_publ_section_title
;
 Post-synthetic atomically precise single-Cu<sup>II</sup> sites in a
 thiacalix[4]arene-supported octahedral Na@Co<sub>24</sub> cluster: the
 Cu-Co synergistic effect for selective photocatalytic conversion of
 CO<sub>2</sub> to CO.
;
_journal_issue                   37
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5591
_journal_page_last               5594
_journal_paper_doi               10.1039/d3cc01230a
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'[Co24Cl6(C40H44O4S4)6(C8H2NO6)8Cu2.5Na(H2O)3.5](CHCl3)25.5(CH3OH)5(H2O)4'
_chemical_formula_sum            'C334.5 H337 Cl82.5 Co24 Cu2.5 N8 Na O84.5 S24'
_chemical_formula_weight         11111.33
_chemical_name_systematic        Cu@Co24
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-08 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   25.981(3)
_cell_length_b                   25.981(3)
_cell_length_c                   43.544(5)
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9592
_cell_measurement_theta_min      2.2171
_cell_volume                     29393(6)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            52338
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         2.175
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             11188
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         13116
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0728
_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^)+(0.1470P)^2^+107.8907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8461
_reflns_number_total             13116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01230a2.cif
_cod_data_source_block           Co24_Cu
_cod_depositor_comments
'Adding full bibliography for 7131540--7131541.cif.'
_cod_original_cell_volume        29393(8)
_cod_original_formula_sum
'C334.50 H337 Cl82.50 Co24 Cu2.50 N8 Na O84.50 S24'
_cod_database_code               7131541
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.744
_shelx_estimated_absorpt_t_max   0.761
_shelx_res_checksum              7641
_shelx_hkl_checksum              8257
_shelx_fab_checksum              60404