Lanthanide Clusters with Internal Ln Ions: Highly Emissive Molecules with Solid-State Cores
Anna Kornienko; Thomas J. Emge; G. Ajith Kumar; Richard E. Riman; John G. Brennan; Journal of the American Chemical Society 127 (2005) 3501–3505; doi:10.1021/ja043655z

data_4111523
_publ_section_title
;
 Lanthanide Clusters with Internal Ln Ions: Highly Emissive Molecules with
 Solid-State Cores
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3501
_journal_page_last               3505
_journal_paper_doi               10.1021/ja043655z
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C32 H64 Er3 I3 O8 S3'
_chemical_formula_weight         1555.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.114(1)
_cell_angle_beta                 106.369(1)
_cell_angle_gamma                99.122(1)
_cell_formula_units_Z            2
_cell_length_a                   12.3560(8)
_cell_length_b                   13.8550(9)
_cell_length_c                   14.4095(9)
_cell_measurement_reflns_used    6790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.54
_cell_measurement_theta_min      2.49
_cell_volume                     2328.2(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23973
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.521
_exptl_absorpt_correction_T_max  0.5845
_exptl_absorpt_correction_T_min  0.2452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.135
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         11484
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0530P)^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         0.0963
_reflns_number_gt                9524
_reflns_number_total             11484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043655zsi20041027_100315.cif
_cod_data_source_block           er6s6i6
_cod_database_code               4111523