In Solution Sensitization of Er(III) Luminescence by the 4-Tetrathiafulvalene-2,6-pyridinedicarboxylic Acid Dimethyl Antenna Ligand
Fabrice Pointillart; Adrien Bourdolle; Thomas Cauchy; Olivier Maury; Yann Le Gal; Stéphane Golhen; Olivier Cador; Lahcène Ouahab; Inorganic Chemistry 51 (2012) 978–984; doi:10.1021/ic202045a

data_4327988
_publ_section_title
;
 In Solution Sensitization of Er(III) Luminescence by the
 4-Tetrathiafulvalene-2,6-pyridinedicarboxylic Acid Dimethyl Antenna
 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              978
_journal_page_last               984
_journal_paper_doi               10.1021/ic202045a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C60 H28 Er2 F36 N2 O20 S8'
_chemical_formula_weight         2371.84
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           144
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.910(5)
_cell_length_b                   17.910(5)
_cell_length_c                   22.424(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.31
_cell_volume                     6229(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0584
_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       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23555
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.355
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_description       needle
_exptl_crystal_F_000             3450
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.639
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         15705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0661
_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^)+(0.0898P)^2^+10.5865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                9857
_reflns_number_total             15705
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202045a_si_002_2.cif
_cod_data_source_block           import-fpr352
_cod_database_code               4327988