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_4312881
_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            'C55 H56 Cl3 N12 O15 Pr'
_chemical_formula_weight         1372.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 115.35
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.530(2)
_cell_length_b                   41.536(6)
_cell_length_c                   13.816(2)
_cell_measurement_reflns_used    CCD
_cell_measurement_temperature    293(2)
_cell_volume                     6498.1(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.938
_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  0.1667
_diffrn_reflns_av_sigmaI/netI    0.2313
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52084
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         9.74
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.8265
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.213(8)
_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   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         13609
_refine_ls_number_restraints     197
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          2.186
_refine_ls_shift/su_mean         0.048
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                5509
_reflns_number_total             13609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025799p-4_s1_2.cif
_cod_data_source_block           Pr3+A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_database_code               4312881