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_7249341
_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 O60 P7 Sm W12'
_chemical_formula_weight         4138.55
_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                79.4840(10)
_cell_angle_beta                 83.225(2)
_cell_angle_gamma                89.199(3)
_cell_formula_units_Z            2
_cell_length_a                   15.8105(16)
_cell_length_b                   16.1724(17)
_cell_length_c                   21.118(2)
_cell_measurement_reflns_used    5384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.166
_cell_measurement_theta_min      2.743
_cell_volume                     5271.8(9)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1483
_diffrn_reflns_av_unetI/netI     0.1525
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26159
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.887
_exptl_absorpt_coefficient_mu    13.770
_exptl_absorpt_correction_T_max  0.3127
_exptl_absorpt_correction_T_min  0.1601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_F_000             3774
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         5.479
_refine_diff_density_min         -5.571
_refine_diff_density_rms         0.638
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1060
_refine_ls_number_reflns         18150
_refine_ls_number_restraints     4412
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1814
_refine_ls_R_factor_gt           0.1095
_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^)+(0.0520P)^2^+986.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2415
_refine_ls_wR_factor_ref         0.2724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9534
_reflns_number_total             18150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00851k21.cif
_cod_data_source_block           221122f_sq
_cod_depositor_comments
'Adding full bibliography for 7249339--7249349.cif.'
_cod_original_cell_volume        5271.9(9)
_cod_database_code               7249341
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.160
_shelx_estimated_absorpt_t_max   0.313
_shelx_res_checksum              92429
_shelx_hkl_checksum              37311
_shelx_fab_checksum              92077