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_7716719
_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 Gd Ge K3.533 N2 O49.433 W11, 0.167(K O0.8), 3.233(O)'
_chemical_formula_sum            'C20 H50 Br2 Gd Ge K5 N2 O57 W11'
_chemical_formula_weight         3838.13
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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
_audit_creation_date             2024-03-20T12:31:12-00:00
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_audit_update_record
;
2024-04-26 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
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_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
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_diffrn_orient_matrix_UB_21      -0.0193719
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_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_description       prism
_exptl_crystal_F_000             10290
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_exptl_crystal_size_mid          0.13
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.0728
_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^)+(0.0612P)^2^+703.6608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.187
_reflns_Friedel_coverage         0
_reflns_number_gt                40822
_reflns_number_total             63533
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7716716--7716725.cif.'
_cod_original_cell_volume        13171.6(3)
_cod_database_code               7716719