Tuning the Triplet Energy Levels of Pyrazolone Ligands to Match the 5D0 Level of Europium(III)
Mei Shi; Fuyou Li; Tao Yi; Dengqing Zhang; Huaiming Hu; Chunhui Huang; Inorganic Chemistry 44 (2005) 8929–8936; doi:10.1021/ic050844p

data_4310054
_publ_contact_author
; Fuyou Li
 Lab of Adbance Materials, Fudan University
 220 Handan lu, Shanghai, P. R. China, 200433
 Fax: 0086-21-55664621
 email: fyli@fudan.edu.cn
;
_publ_section_title
;
Tuning the Triplet Energy Levels of Pyrazolone Ligands to Match the 5D0 Level
of Europium(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8929
_journal_page_last               8936
_journal_paper_doi               10.1021/ic050844p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C72 H53 Eu N9 O8 P'
_chemical_formula_weight         1355.16
_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                100.72(3)
_cell_angle_beta                 111.64(3)
_cell_angle_gamma                106.88(3)
_cell_formula_units_Z            2
_cell_length_a                   14.161(3)
_cell_length_b                   15.122(3)
_cell_length_c                   17.272(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      1.68
_cell_volume                     3106.1(18)
_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 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.1158
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17795
_diffrn_reflns_theta_full        26.63
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_correction_T_min  0.8098
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0013(2)
_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   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         12544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0526P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                7382
_reflns_number_total             12544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050844psi20050525_074022.cif
_cod_data_source_block           xb0008m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3106.0(11)
_cod_database_code               4310054