Three rare-earth incorporating 6-peroxotantalo-4-selenate and catalytic activities for imidation reaction
Du, Weixin; Liu, Yufeng; Sun, Junjun; Wang, Haiying; Yang, Guo-Ping; Zhang, Dongdi; Dalton Transactions  (2022) –; doi:10.1039/D2DT01332K

data_7710340
_publ_section_title
;
 Three rare-earth incorporating 6-peroxotantalo-4-selenate and catalytic
 activities for imidation reaction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01332K
_journal_year                    2022
_chemical_formula_moiety         'Cs K Lu O46 Se4 Ta6, 4(O)'
_chemical_formula_sum            'Cs K Lu O50 Se4 Ta6'
_chemical_formula_weight         2548.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2021-08-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-25 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.1800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2537(9)
_cell_length_b                   27.308(2)
_cell_length_c                   13.9677(11)
_cell_measurement_reflns_used    3852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.35
_cell_volume                     4263.9(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22026
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         1.491
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.111
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1443 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.4943. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.970
_exptl_crystal_description       block
_exptl_crystal_F_000             4476
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.199
_refine_diff_density_min         -4.666
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+85.6174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5845
_reflns_number_total             7569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01332k2.cif
_cod_data_source_block           njy1_a_CCDC1
_cod_database_code               7710340
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.161
_shelx_estimated_absorpt_t_min   0.090
_olex2_refinement_description
;
;
_shelx_res_checksum              90914
_shelx_hkl_checksum              9997
_olex2_submission_special_instructions 'No special instructions were received'