Sensitization of Lanthanoid Luminescence by Organic and Inorganic Ligands in Lanthanoid-Organic-Polyoxometalates
Chris Ritchie; Valérie Baslon; Evan G. Moore; Christian Reber; Colette Boskovic; Inorganic Chemistry 51 (2012) 1142–1151; doi:10.1021/ic202349u

data_4328053
_publ_contact_author_address
'School of Chemistry, University of Melbourne, Victoria 3010, Australia'
_publ_contact_author_email       c.boskovic@unimelb.edu.au
_publ_contact_author_fax         '+61 3 9347 5180'
_publ_contact_author_name        'Dr. Colette Boskovic'
_publ_contact_author_phone       '+61 3 8344 4971'
_publ_section_title
;
 Sensitization of Lanthanoid Luminescence by Organic and Inorganic Ligands
 in Lanthanoid-Organic-Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1142
_journal_page_last               1151
_journal_paper_doi               10.1021/ic202349u
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
' K8.5, Na, H0.5(H20 Tb2 As2 W19 O76 C24 N4), 30 (H2O)'
_chemical_formula_sum            'C24 H80.5 As2 K8.5 N4 Na O106 Tb2 W19'
_chemical_formula_weight         6437.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.3060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1721(2)
_cell_length_b                   27.0832(3)
_cell_length_c                   25.6972(2)
_cell_measurement_reflns_used    32068
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      68.2632
_cell_measurement_theta_min      2.9871
_cell_volume                     12307.6(2)
_computing_cell_refinement
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
;
_computing_data_reduction
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET) 
(compiled Jan 10 2008,16:37:18) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'XCalibur S CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68857
_diffrn_reflns_theta_full        68.32
_diffrn_reflns_theta_max         68.32
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    41.808
_exptl_absorpt_correction_T_max  0.239
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.523
_exptl_crystal_description       Plate
_exptl_crystal_F_000             11520
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.973
_refine_diff_density_min         -2.834
_refine_diff_density_rms         0.378
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1485
_refine_ls_number_reflns         22167
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0572P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                17839
_reflns_number_total             22167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202349u_si_002_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;

2024-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C48 H161 As4 K17 N8 Na2 O212 Tb4 W38'
_cod_original_formula_weight         12875.07
_cod_original_formula_moiety
' K17, Na2 H1(H40 Tb4 As4 W38 O152 C48 N8), 60 (H2O)'
_cod_original_formula_units_Z            2
_cod_database_code               4328053