Luminescent Lanthanide Complexes with Encapsulating Polybenzimidazole Tripodal Ligands
Cheng-Yong Su; Bei-Sheng Kang; Han-Qin Liu; Qi-Guang Wang; Zhong-Ning Chen; Zhong-Ling Lu; Ye-Xiang Tong; Thomas C. W. Mak; Inorganic Chemistry 38 (1999) 1374–1375; doi:10.1021/ic980899+

data_4327657
_publ_section_title
;
 Luminescent Lanthanide Complexes with Encapsulating Polybenzimidazole
 Tripodal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1374
_journal_page_last               1375
_journal_paper_doi               10.1021/ic980899+
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C70 H85 Cl3 Eu N16 O12.5'
_chemical_formula_weight         1608.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4120(10)
_cell_length_b                   24.019(2)
_cell_length_c                   23.685(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.40
_cell_measurement_theta_min      10.36
_cell_volume                     7618.1(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       '\w 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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.1186
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15643
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.998
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  .95712
_exptl_absorpt_correction_type   Psi
_exptl_crystal_colour            Yellowish
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       Block
_exptl_crystal_F_000             3324
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .35
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.978
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         14978
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.000
_refine_ls_restrained_S_obs      1.189
_refine_ls_R_factor_all          0.1539
_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         -0.054
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2180
_refine_ls_wR_factor_obs         0.1693
_reflns_number_observed          6794
_reflns_number_total             14983
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9808992B_1.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C70 H85 Cl3 Eu N16 O12.50'
_cod_database_code               4327657