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_4111524
_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            'C68 H136 Er10 I6 O17 S6 Se12'
_chemical_formula_weight         4799.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.390(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.688(6)
_cell_length_b                   18.146(4)
_cell_length_c                   23.794(5)
_cell_measurement_reflns_used    5184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.24
_cell_volume                     11469(4)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0900
_diffrn_reflns_av_sigmaI/netI    0.1291
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21687
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.810
_exptl_absorpt_correction_T_max  0.5668
_exptl_absorpt_correction_T_min  0.1739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.780
_exptl_crystal_description       rod
_exptl_crystal_F_000             8728
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.374
_refine_diff_density_min         -1.770
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         9648
_refine_ls_number_restraints     650
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                5632
_reflns_number_total             9648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043655zsi20041027_100334.cif
_cod_data_source_block           er10
_cod_database_code               4111524