Syntheses, structures, properties and DFT study of hybrid inorganic-organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates.
Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Lotfian, Nahid; Salimi, Alireza; Bauzá, Antonio; Van Deun, Rik; Decadt, Roel; Barceló-Oliver, Miquel; Frontera, Antonio; Dalton transactions (Cambridge, England : 2003) 43 (2014) 1906–1916; doi:10.1039/c3dt51971f

data_7028383
_publ_section_title
;
 Syntheses, structures, properties and DFT study of hybrid
 inorganic-organic architectures constructed from trinuclear lanthanide
 frameworks and Keggin-type polyoxometalates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1906
_journal_page_last               1916
_journal_paper_doi               10.1039/c3dt51971f
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H63 La3 N3 Na O82 Si W12'
_chemical_formula_sum            'C21 H63 La3 N3 Na O82 Si W12'
_chemical_formula_weight         4343.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2013-09-30T13:35:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   17.982(5)
_cell_length_b                   17.982(5)
_cell_length_c                   21.190(10)
_cell_measurement_reflns_used    15467
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.325
_cell_measurement_wavelength     0.71073
_cell_volume                     5934(4)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15467
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.64
_diffrn_reflns_theta_min         2.325
_exptl_absorpt_coefficient_mu    18.9710
_exptl_absorpt_correction_T_max  0.2852
_exptl_absorpt_correction_T_min  0.1114
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(see. N.W. Alcock (1970). Cryst. Computing, p271)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5850
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.852
_refine_diff_density_min         -3.155
_refine_diff_density_rms         0.47
_refine_ls_abs_structure_details
;
 Flack x determined using 1591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.15(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     372
_refine_ls_number_reflns         15467
_refine_ls_number_restraints     419
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_gt           0.1314
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3068
_refine_ls_wR_factor_ref         0.3302
_reflns_number_gt                11216
_reflns_number_total             15467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt51971f.txt
_cod_data_source_block           shelx
_cod_database_code               7028383
_exptl_absorpt_correction_t_ave  0.2148