Efficient Electroluminescence from a New Terbium Complex
Hao Xin; Fu You Li; Mei Shi; Zu Qiang Bian; Chun Hui Huang; Journal of the American Chemical Society 125 (2003) 7166–7167; doi:10.1021/ja034087a

data_4113816
_publ_contact_author_address
;     State Key Laboratory of Rare Earth Materials Chemistry and Applications
      peking University
      Beijing 100871, China
;
_publ_contact_author_email       hch@chem.pku.edu.cn
_publ_contact_author_fax         '86 10 6275 7156'
_publ_contact_author_name        'Prof. Huang Chunhui'
_publ_contact_author_phone       '86 10 6275 1708'
_publ_section_title
;
 Efficient Electroluminescence from a New Terbium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7166
_journal_page_last               7167
_journal_paper_doi               10.1021/ja034087a
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C66 H72 N6 O7 P Tb'
_chemical_formula_weight         1251.19
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 104.640(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4069(6)
_cell_length_b                   21.2755(13)
_cell_length_c                   13.3005(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.08
_cell_volume                     3123.1(3)
_computing_cell_refinement       'RAPID AUTO (RIGAKU, 2001)'
_computing_data_collection       'RAPID AUTO (RIGAKU, 2001)'
_computing_data_reduction        'RAPID AUTO (RIGAKU, 2001)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994)'
_computing_publication_material  'SHELXTL (SIEMENS, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'RIGAKU R-AXIS RAPID IP'
_diffrn_measurement_method       OSCILLATION
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ROTATING ANODE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1791
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12166
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PSI SCAN'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.071
_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   0.698
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.700
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0245P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                5727
_reflns_number_total             12166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja034087asi20030109_033630.cif
_cod_data_source_block           xihao408
_cod_database_code               4113816