Understanding the Quenching Effects of Aromatic C-H- and C-D-Oscillators in Near-IR Lanthanoid Luminescence
Christine Doffek; Nicola Alzakhem; Caroline Bischof; Jessica Wahsner; Tuba Güden-Silber; Joachim Lügger; Carlos Platas-Iglesias; Michael Seitz; Journal of the American Chemical Society 134 (2012) 16413–16423; doi:10.1021/ja307339f

data_4118711
_publ_section_title
;
 Understanding the Quenching Effects of Aromatic C-H- and C-D-Oscillators
 in Near-IR Lanthanoid Luminescence
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16413
_journal_page_last               16423
_journal_paper_doi               10.1021/ja307339f
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         '2(C36 H30 Cl Er N8 O2), Cl5 Er O, 2 (Cl)'
_chemical_formula_sum            'C72 H60 Cl9 Er3 N16 O5'
_chemical_formula_weight         2050.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.720(7)
_cell_length_b                   27.001(11)
_cell_length_c                   34.238(14)
_cell_measurement_temperature    173(2)
_cell_volume                     16381(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB mini'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.4310
_diffrn_reflns_av_sigmaI/netI    0.2425
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            146048
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_description       colorless
_exptl_crystal_F_000             8008
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         6.527
_refine_diff_density_min         -3.044
_refine_diff_density_rms         0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         18776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.2539
_refine_ls_R_factor_gt           0.1456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1917P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3499
_refine_ls_wR_factor_ref         0.4152
_reflns_number_gt                8774
_reflns_number_total             18776
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja307339f_si_002.cif
_cod_data_source_block           '[D0]-Er'
_cod_original_cell_volume        16382(11)
_cod_database_code               4118711