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_7716723
_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 K4.1 N2 O51.533 Tb W11, 4.467(O)'
_chemical_formula_sum            'C20 H50 Br2 Ge K5 N2 O57 Tb W11'
_chemical_formula_weight         3839.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-04-23T11:24:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-04-26 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                113.1772(13)
_cell_angle_beta                 95.5715(11)
_cell_angle_gamma                103.7060(12)
_cell_formula_units_Z            6
_cell_length_a                   21.8750(3)
_cell_length_b                   24.7768(4)
_cell_length_c                   28.4883(4)
_cell_measurement_reflns_used    41438
_cell_measurement_temperature    170.01(10)
_cell_measurement_theta_max      29.909
_cell_measurement_theta_min      1.96
_cell_volume                     13473.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0160193
_diffrn_orient_matrix_UB_12      0.0220268
_diffrn_orient_matrix_UB_13      0.0008493
_diffrn_orient_matrix_UB_21      -0.0167409
_diffrn_orient_matrix_UB_22      -0.0061827
_diffrn_orient_matrix_UB_23      0.0183111
_diffrn_orient_matrix_UB_31      0.0251009
_diffrn_orient_matrix_UB_32      0.0232974
_diffrn_orient_matrix_UB_33      0.0207947
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            156825
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         1.865
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    16.334
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.161
_exptl_absorpt_correction_type   gaussian
_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    2.839
_exptl_crystal_description       prism
_exptl_crystal_F_000             10296
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.183
_refine_diff_density_max         3.566
_refine_diff_density_min         -4.044
_refine_diff_density_rms         0.358
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2614
_refine_ls_number_reflns         62930
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.068
_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^)+(0.0792P)^2^+187.1232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1936
_reflns_Friedel_coverage         0
_reflns_number_gt                37410
_reflns_number_total             62930
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01379d2.cif
_cod_data_source_block           b20220083_jb415tbdumo2_auto
_cod_depositor_comments
'Adding full bibliography for 7716716--7716725.cif.'
_cod_database_code               7716723