Photocatalysis, terahertz time domain spectroscopy and weak interactions of six polyoxometalate-based lanthanide phosphine oxide complexes
Jin, Guan-Yu; Zhang, Lan; Hu, Fu-Zhen; Hu, Cong; Lu, Yan-Lei; Li, Ying-Yu; Han, Hong-Liang; Liu, Jian-Ming; Yang, Yu-Ping; Jin, Qiong-Hua; Li, Xing-Ru; CrystEngComm  (2022) –; doi:10.1039/D2CE00779G

data_7245146
_publ_section_title
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 Photocatalysis, terahertz time domain spectroscopy and weak interactions
 of six polyoxometalate-based lanthanide phosphine oxide complexes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00779G
_journal_year                    2022
_chemical_formula_sum            'C32 H77 Er Mo12 N O59 P7'
_chemical_formula_weight         2955.28
_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
;
2022-05-24 deposited with the CCDC.	2022-06-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.578(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.360(2)
_cell_length_b                   14.4109(13)
_cell_length_c                   24.175(2)
_cell_measurement_reflns_used    9275
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.922
_cell_measurement_theta_min      2.379
_cell_volume                     8097.4(12)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40615
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  0.5798
_exptl_absorpt_correction_T_min  0.4140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5692
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.532
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.00020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         14259
_refine_ls_number_restraints     3418
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+88.9990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                9322
_reflns_number_total             14259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00779g2.cif
_cod_data_source_block           201015d
_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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        8097.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7245146