Photofunctionalization of a Pentamethylcyclopentadienyl Ligand with theN-Phenylcarbazolyl Group To Prepare a Highly Luminescent Tb3+Complex Having a Fast Radiation Rate
Yatabe, Takeshi; Nakai, Hidetaka; Nozaki, Koichi; Yamamura, Tomoo; Isobe, Kiyoshi; Organometallics 29 (2010) 2390–; doi:10.1021/om1003094

data_4066137
_publ_section_title
;
 Photofunctionalization of a Pentamethylcyclopentadienyl Ligand with
 theN-Phenylcarbazolyl Group To Prepare a Highly Luminescent Tb3+Complex
 Having a Fast Radiation Rate
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2390
_journal_paper_doi               10.1021/om1003094
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C68 H80 Gd I N2 O3 '
_chemical_formula_sum            'C68 H80 Gd I N2 O3'
_chemical_formula_weight         1257.55
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.005(7)
_cell_angle_beta                 88.451(12)
_cell_angle_gamma                88.659(12)
_cell_formula_units_Z            2
_cell_length_a                   8.6986(13)
_cell_length_b                   17.4586(18)
_cell_length_c                   21.033(2)
_cell_measurement_reflns_used    9109
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2939.0(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31615
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1286.00
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.92
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     677
_refine_ls_number_reflns         13050
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0458P)^2^+9.5751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                9410
_reflns_number_total             13050
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om1003094_si_002.cif
_cod_data_source_block           '__2-Gd'
_cod_original_formula_sum        'C68 H80 Gd I N2 O3 '
_cod_database_code               4066137