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_4332080
_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            'C71 H59 N6 O8.5 Tb'
_chemical_formula_weight         1291.16
_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                86.96(3)
_cell_angle_beta                 77.81(3)
_cell_angle_gamma                84.53(3)
_cell_formula_units_Z            2
_cell_length_a                   11.995(2)
_cell_length_b                   15.612(3)
_cell_length_c                   16.549(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3013.7(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1321
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19373
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.9757
_exptl_absorpt_correction_T_min  0.9407
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0004(3)
_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   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         10527
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.299
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0325P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6647
_reflns_number_total             10527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052148vsup1.cif
_cod_data_source_block           50824a
_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_cell_volume        3013.6(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71 H59 N6 O8.50 Tb'
_cod_database_code               4332080