Polyaryl Ether Dendrimer with a 4-Phenylacetyl-5-pyrazolone-based Terbium(III) Complex as Core: Synthesis and Photopysical Properties
Shen, Li; Shi, Mei; Li, Fuyou; Zhang, Dengqing; Li, Xianghong; Shi, Enxian; Yi, Tao; Du, Yukou; Huang, Chunhui; Inorganic Chemistry 45 (2006) 6188–6197; doi:10.1021/ic052148v

data_4332081
_publ_section_title
;
 Polyaryl Ether Dendrimer with a 4-Phenylacetyl-5-pyrazolone-based
 Terbium(III) Complex as Core:&#x00A0; Synthesis and Photopysical
 Properties
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6188
_journal_page_last               6197
_journal_paper_doi               10.1021/ic052148v
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C111 H93 N6 O15 Tb'
_chemical_formula_weight         1909.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.8360(10)
_cell_angle_beta                 105.2690(10)
_cell_angle_gamma                91.1850(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3740(12)
_cell_length_b                   17.2653(15)
_cell_length_c                   21.2036(18)
_cell_measurement_temperature    293(2)
_cell_volume                     4714.5(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30343
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  0.9373
_exptl_absorpt_correction_T_min  0.8868
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         16575
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+0.8731P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                12542
_reflns_number_total             16575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052148vsup2.cif
_cod_data_source_block           50921a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332081