Effect of the heteroatom on the magnetic and luminescence properties of hybrid lanthanide-substituted Keggin-type polyoxometalates.
Bustamante-Fernández, Janire; Ruiz-Bilbao, Estibaliz; Rodríguez-Esteban, Corina; Gonidec, Mathieu; García, José A; Lezama, Luis; Gutiérrez-Zorrilla, Juan M; Oyarzabal, Itziar; Artetxe, Beñat; Dalton transactions (Cambridge, England : 2003) 53 (2024) 13330–13334; doi:10.1039/d4dt01379d

data_7716717
_publ_section_title
;
 Effect of the heteroatom on the magnetic and luminescence properties of
 hybrid lanthanide-substituted Keggin-type polyoxometalates.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13330
_journal_page_last               13334
_journal_paper_doi               10.1039/d4dt01379d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C20 H22 Br2 Ge K3.7 N2 O48.5 Sm W11, 3(O)'
_chemical_formula_sum            'C20 H50 Br2 Ge K5 N2 O57 Sm W11'
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-04-23T10:02:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-04-26 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
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_diffrn_ambient_environment      N~2~
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_diffrn_measurement_device       'four-circle diffractometer'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.863
_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_coefficient_mu    16.154
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.21885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.825
_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+576.3334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.218
_reflns_Friedel_coverage         0
_reflns_number_gt                37765
_reflns_number_total             63917
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           b20220091_jb432smdumo_auto
_cod_depositor_comments
'Adding full bibliography for 7716716--7716725.cif.'
_cod_original_cell_volume        13512.0(3)
_cod_database_code               7716717