Copper-containing POM-based hybrid P2Mo22V4Cu4 nanocluster as heterogeneous catalyst for the light-driven hydroxylation of benzene to phenol.
Chen, Qun; Jiao, Cheng-Yang; Xu, Hu; Li, Si-Man; Yang, Jian-Bo; Mei, Hua; Xu, Yan; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1190–1195; doi:10.1039/d3dt02812g

data_7714606
_publ_section_title
;
 Copper-containing POM-based hybrid P2Mo22V4Cu4 nanocluster as
 heterogeneous catalyst for the light-driven hydroxylation of benzene to
 phenol.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1190
_journal_page_last               1195
_journal_paper_doi               10.1039/d3dt02812g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C64 H58 Cu4 Mo22 N24 O83 P2 V4'
_chemical_formula_weight         5121.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                73.689(4)
_cell_angle_beta                 77.538(4)
_cell_angle_gamma                66.914(3)
_cell_formula_units_Z            1
_cell_length_a                   12.746(4)
_cell_length_b                   14.053(4)
_cell_length_c                   19.212(6)
_cell_measurement_reflns_used    5117
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.22
_cell_volume                     3016.4(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20973
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         1.614
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.820
_exptl_crystal_description       Block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.897
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         10503
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0672P)^2^+2.8397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7445
_reflns_number_total             10503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02812g2.cif
_cod_data_source_block           a01
_cod_depositor_comments          'Adding full bibliography for 7714606.cif.'
_cod_database_code               7714606
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.672
_shelx_estimated_absorpt_t_max   0.691
_shelx_res_checksum              959