Highly Efficient Near-IR Emitting Yb/Yb and Yb/Al Helicates
Markus Albrecht; Olga Osetska; Roland Fröhlich; Jean-Claude G. Bünzli; Annina Aebischer; Frédéric Gumy; Josef Hamacek; Journal of the American Chemical Society 129 (2007) 14178–14179; doi:10.1021/ja0768688

data_4110196
_publ_section_title
;
 Highly Efficient Near-IR Emitting Yb/Yb and Yb/Al Helicates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14178
_journal_page_last               14179
_journal_paper_doi               10.1021/ja0768688
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C98 H105.5 F3 K N12.5 O16 S Yb2'
_chemical_formula_weight         2188.69
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.52(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.831(1)
_cell_length_b                   24.262(1)
_cell_length_c                   26.818(2)
_cell_measurement_reflns_used    13900
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      0.41
_cell_volume                     10296.9(11)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Bruker AXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1795
_diffrn_reflns_av_sigmaI/netI    0.2186
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35448
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.938
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             4444
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         13431
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.2868
_refine_ls_R_factor_gt           0.1398
_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^)+(0.1343P)^2^+180.9164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3086
_refine_ls_wR_factor_ref         0.3867
_reflns_number_gt                5398
_reflns_number_total             13431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0768688si20070911_073936.cif
_cod_data_source_block           fro4011
_cod_original_formula_sum        'C98 H105.50 F3 K N12.50 O16 S Yb2'
_cod_database_code               4110196