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_4327658
_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            'C56 H58 Cl3 Eu N15 O12.5'
_chemical_formula_weight         1399.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8190(10)
_cell_length_b                   21.056(2)
_cell_length_c                   22.638(2)
_cell_measurement_reflns_used    407
_cell_measurement_temperature    293(2)
_cell_volume                     6110.4(9)
_computing_cell_refinement       BIOTEX
_computing_data_collection       BIOTEX
_computing_data_reduction        BIOTEX
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku RAXIS IIC IP'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1722
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10143
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  1.173
_exptl_absorpt_correction_T_min  .918
_exptl_absorpt_correction_type   ABSCOR
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_description       Block
_exptl_crystal_F_000             2852
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .02
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.133
_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_all   1.071
_refine_ls_goodness_of_fit_obs   1.086
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         10132
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_obs          0.0884
_refine_ls_shift/esd_max         0.035
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+4.3716P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2508
_refine_ls_wR_factor_obs         0.2340
_reflns_number_observed          9160
_reflns_number_total             10143
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9808992B_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+4.3716P] 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^)+(0.1151P)^2^+4.3716P] 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        'C56 H58 Cl3 Eu N15 O12.50'
_cod_database_code               4327658