Facile fabrication and characterization of rare earth complexes based on Keggin-type polyoxometalate with highly efficient activity for photocatalytic degradation of MO
Li, Ying-Yu; Jin, Guan-Yu; Wang, Zhi-Qiang; Hu, Cong; Wang, Xue-Dong; Liu, Jian-Ming; Liu, Min; Han, Hong-Liang; Li, Zhong-Feng; Jin, Qiong-Hua; CrystEngComm 25 (2023) 5851–5860; doi:10.1039/D3CE00746D

data_7247366
_publ_section_title
;
 Facile fabrication and characterization of rare earth complexes based on
 Keggin-type polyoxometalate with highly efficient activity for
 photocatalytic degradation of MO
;
_journal_issue                   41
_journal_name_full               CrystEngComm
_journal_page_first              5851
_journal_page_last               5860
_journal_paper_doi               10.1039/D3CE00746D
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C32 H77 N O59 P7 Tm W12'
_chemical_formula_weight         4011.87
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2023-05-15 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.447(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.235(3)
_cell_length_b                   14.4532(16)
_cell_length_c                   24.186(3)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.705
_cell_measurement_theta_min      2.299
_cell_volume                     8092.9(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1804
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14198
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    18.304
_exptl_absorpt_correction_T_max  0.1699
_exptl_absorpt_correction_T_min  0.1017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             7240
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.138
_refine_diff_density_min         -4.913
_refine_diff_density_rms         0.515
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14198
_refine_ls_number_restraints     2539
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1695
_refine_ls_R_factor_gt           0.0886
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2335
_reflns_number_gt                7059
_reflns_number_total             14198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3ce00746d25.cif
_cod_data_source_block           201208f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7247364--7247369.cif.
;
_cod_original_cell_volume        8092.8(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7247366