A series of rare-earth phosphine-oxygen complexes containing [PW12O40]3− with highly efficient photocatalytic degradation of MB
Li, Ying-Yu; Qiu, Qi-Ming; Fan, Si-Jie; Xu, Jian-Jie; Mou, Wen-Long; Hou, Chuan-Bing; Liu, Min; Yang, Yu-Ping; Dai, Li-Xiong; Han, Hong-Liang; Jin, Qiong-Hua; CrystEngComm 26 (2024) 5809–5819; doi:10.1039/D4CE00851K

data_7249342
_publ_section_title
;
 A series of rare-earth phosphine-oxygen complexes containing
 [PW12O40]3&#x2212; with highly efficient photocatalytic degradation of MB
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5809
_journal_page_last               5819
_journal_paper_doi               10.1039/D4CE00851K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C42 H100 Nd O60 P7 W12'
_chemical_formula_weight         4132.44
_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   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-03-10 deposited with the CCDC.	2024-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                79.3280(10)
_cell_angle_beta                 83.149(2)
_cell_angle_gamma                89.207(3)
_cell_formula_units_Z            2
_cell_length_a                   15.6938(15)
_cell_length_b                   16.0627(14)
_cell_length_c                   20.983(2)
_cell_measurement_reflns_used    5488
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.943
_cell_measurement_theta_min      2.407
_cell_volume                     5160.7(8)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.1244
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25737
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.899
_exptl_absorpt_coefficient_mu    14.000
_exptl_absorpt_correction_T_max  0.3081
_exptl_absorpt_correction_T_min  0.1217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.659
_exptl_crystal_F_000             3770
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.377
_refine_diff_density_min         -4.831
_refine_diff_density_rms         0.454
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         17806
_refine_ls_number_restraints     4510
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1417
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+986.4260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9838
_reflns_number_total             17806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00851k21.cif
_cod_data_source_block           221122e_sq
_cod_depositor_comments
'Adding full bibliography for 7249339--7249349.cif.'
_cod_original_cell_volume        5160.8(8)
_cod_database_code               7249342
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.122
_shelx_estimated_absorpt_t_max   0.308
_shelx_res_checksum              87526
_shelx_hkl_checksum              31874
_shelx_fab_checksum              90025