Eu(III) Complexes of Tetradentate Ligands Related to 2,9-Di(pyrid-2'-yl)-1,10-phenanthroline and 2,2'-Bi-1,10-phenanthroline
Ruifa Zong; Gang Zhang; Svetlana V. Eliseeva; Jean-Claude G. Bünzli; Randolph P. Thummel; Inorganic Chemistry 49 (2010) 4657–4664; doi:10.1021/ic100338t

data_4315520
_publ_section_title
;
 Eu(III) Complexes of Tetradentate Ligands Related to
 2,9-Di(pyrid-2'-yl)-1,10-phenanthroline and 2,2'-Bi-1,10-phenanthroline
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4657
_journal_page_last               4664
_journal_paper_doi               10.1021/ic100338t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C53 H32 Eu F3 N8 O3 S 2+, 2 C F3 O3 S -, 4 C2 H3 N'
_chemical_formula_sum            'C63 H44 Eu F9 N12 O9 S3'
_chemical_formula_weight         1532.24
_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                72.164(4)
_cell_angle_beta                 77.343(4)
_cell_angle_gamma                72.115(4)
_cell_formula_units_Z            2
_cell_length_a                   10.350(3)
_cell_length_b                   16.246(5)
_cell_length_c                   20.521(7)
_cell_measurement_reflns_used    8176
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.17
_cell_measurement_theta_min      1.49
_cell_volume                     3096.0(17)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14668
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.211
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5160
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat block'
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.016
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         10765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.257
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1323P)^2^+3.6815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1715
_reflns_number_gt                8511
_reflns_number_total             10765
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic100338t_si_003.cif
_cod_data_source_block           k1132
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3095.9(17)
_cod_database_code               4315520