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_7716724
_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
'0.167(C120 H132 Br12 Ge6 Ho6 K21.6 N12 O300.2 W66), 4.767(O)'
_chemical_formula_sum            'C20 H50 Br2 Ge Ho K5 N2 O57 W11'
_chemical_formula_weight         3845.81
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-04-23T16:56:41-00:00
_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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_cell_measurement_temperature    170.01(10)
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_cell_measurement_theta_min      1.964
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_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
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'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064822
_diffrn_orient_matrix_UB_12      -0.0315613
_diffrn_orient_matrix_UB_13      -0.0048755
_diffrn_orient_matrix_UB_21      -0.0223052
_diffrn_orient_matrix_UB_22      -0.0092774
_diffrn_orient_matrix_UB_23      -0.0239053
_diffrn_orient_matrix_UB_31      0.0252998
_diffrn_orient_matrix_UB_32      -0.002684
_diffrn_orient_matrix_UB_33      -0.0140145
_diffrn_radiation_monochromator  mirror
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_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
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_diffrn_reflns_number            152555
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_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.249
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.803
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.1362
_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    2.909
_exptl_crystal_description       prism
_exptl_crystal_F_000             10308
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.08
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_refine_diff_density_rms         0.419
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         53135
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1565
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+556.5958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1717
_refine_ls_wR_factor_ref         0.2161
_reflns_Friedel_coverage         0
_reflns_number_gt                28685
_reflns_number_total             53135
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01379d2.cif
_cod_data_source_block           b20230064_jbhodumo_auto
_cod_depositor_comments
'Adding full bibliography for 7716716--7716725.cif.'
_cod_original_cell_volume        13172.3(4)
_cod_database_code               7716724