Syntheses, Crystal Structures, and Luminescent Properties of Lanthanide Complexes with Tripodal Ligands Bearing Benzimidazole and Pyridine Groups
Xiao-Ping Yang; Bei-Sheng Kang; Wai-Kwok Wong; Cheng-Yong Su; Han-Qin Liu; Inorganic Chemistry 42 (2003) 169–179; doi:10.1021/ic025799p

data_4312885
_publ_section_title
;
 Syntheses, Crystal Structures, and Luminescent Properties of Lanthanide
 Complexes with Tripodal Ligands Bearing Benzimidazole and Pyridine Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              169
_journal_page_last               179
_journal_paper_doi               10.1021/ic025799p
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H19 N8 O9 Tb'
_chemical_formula_weight         674.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.268(4)
_cell_angle_beta                 99.268(4)
_cell_angle_gamma                99.268(4)
_cell_formula_units_Z            6
_cell_length_a                   17.275(5)
_cell_length_b                   17.275(5)
_cell_length_c                   17.275(5)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     4928(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruck CCD'
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.0985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21229
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.5874
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.934
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0000(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         9418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          4.836
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1057P)^2^+16.8820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.2713
_reflns_number_gt                3597
_reflns_number_total             9418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025799p-4_s1_6.cif
_cod_data_source_block           Tb3+C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4312885