The largest Se-4f cluster incorporated polyoxometalate with high Lewis acid–base catalytic activity
Yao, Meng-Ying; Liu, Yu-Feng; Li, Xin-Xiong; Yang, Guo-Ping; Zheng, Shou-Tian; Chemical Communications  (2022) –; doi:10.1039/D2CC01051H

data_7130005
_publ_section_title
;
 The largest Se-4f cluster incorporated polyoxometalate with high Lewis
 acid--base catalytic activity
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01051H
_journal_year                    2022
_chemical_formula_sum            'C24 H16 Eu10 Ge4 N4 Na0 O224 Se13 W36'
_chemical_formula_weight         13399.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-12 deposited with the CCDC.	2022-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.32910(10)
_cell_length_b                   36.32910(10)
_cell_length_c                   24.62060(10)
_cell_measurement_reflns_used    52286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.0410
_cell_measurement_theta_min      2.1240
_cell_volume                     32494.35(18)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'a Hybrid Pixel Array detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            74613
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         0.999
_exptl_absorpt_coefficient_mu    16.485
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  1.0
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.739
_exptl_crystal_description       block
_exptl_crystal_F_000             23376
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.521
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         14287
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10186
_reflns_number_total             14287
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc01051h2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        32494.4(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7130005
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.178
_shelx_estimated_absorpt_t_max   0.206
_shelx_res_checksum              94218
_shelx_hkl_checksum              47059
_shelx_fab_checksum              4049