Discovery of the selenotantalate building block and its lanthanide derivatives: design, synthesis, and RhB decolorization properties.
Wang, Haiying; Sun, Junjun; Ma, Yachun; Li, Chen; Li, Nan; Ma, Pengtao; Zhang, Dongdi; Wang, Guan; Wang, Jingping; Niu, Jingyang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 4078–4083; doi:10.1039/c9dt04828f

data_7703605
_publ_section_title
;
 Discovery of the selenotantalate building block and its lanthanide
 derivatives: design, synthesis, and RhB decolorization properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4078
_journal_page_last               4083
_journal_paper_doi               10.1039/c9dt04828f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.25(Cs8 K4 O156 Se16 Ta24), 4(O)'
_chemical_formula_sum            'Cs2 K O43 Se4 Ta6'
_chemical_formula_weight         2394.46
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
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_audit_creation_method
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Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-01-24 deposited with the CCDC.	2020-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.414(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.111(2)
_cell_length_b                   17.693(3)
_cell_length_c                   17.135(3)
_cell_measurement_reflns_used    871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.32
_cell_volume                     3967.8(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0855
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10234
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         1.935
_diffrn_standards_number         0
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_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4938
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'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1127 before and 0.0586 after correction. The Ratio of minimum to maximum transmission is 0.6622. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.008
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
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_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         3531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0418P)^2^+43.6701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1264
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2166
_reflns_number_total             3531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04828f2.cif
_cod_data_source_block           njy1_a
_cod_depositor_comments
'Adding full bibliography for 7703605--7703611.cif.'
_cod_database_code               7703605
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.306
_shelx_estimated_absorpt_t_min   0.176
_olex2_refinement_description
;
;
_shelx_res_checksum              17943
_olex2_submission_special_instructions 'No special instructions were received'