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_7028384
_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 Ce3 N3 Na O82 Si W12'
_chemical_formula_sum            'C21 H63 Ce3 N3 Na O82 Si W12'
_chemical_formula_weight         4347.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2013-10-02T18:32:05-00:00
_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                   18.0556(10)
_cell_length_b                   18.0556(10)
_cell_length_c                   21.1228(11)
_cell_measurement_reflns_used    3820
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.1
_cell_measurement_theta_min      2.78
_cell_volume                     5963.6(6)
_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 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.1183
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4973
_diffrn_reflns_theta_full        26.1
_diffrn_reflns_theta_max         26.1
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    19.1110
_exptl_absorpt_correction_T_max  0.2235
_exptl_absorpt_correction_T_min  0.1342
_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    3.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5697
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.442
_refine_diff_density_min         -3.465
_refine_diff_density_rms         0.529
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         3820
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2164
_reflns_number_gt                2870
_reflns_number_total             3820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51971f.txt
_cod_data_source_block           khc464
_cod_database_code               7028384
_exptl_absorpt_correction_t_ave  0.1902