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_4315519
_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
'C44 H30 N8 O Eu 3+, 3 Cl O4 -, 1.5 H2 O, 1.5 C2 H3 N'
_chemical_formula_sum            'C47 H37.5 Cl3 Eu N9.5 O14.5'
_chemical_formula_weight         1225.68
_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                71.056(1)
_cell_angle_beta                 72.942(1)
_cell_angle_gamma                77.346(1)
_cell_formula_units_Z            4
_cell_length_a                   16.0070(10)
_cell_length_b                   16.0668(10)
_cell_length_c                   21.1292(13)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.34
_cell_volume                     4867.3(5)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Siemens SMART 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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25648
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.9723
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00010(6)
_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   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1211
_refine_ls_number_reflns         16925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.241
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+28.6704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                10625
_reflns_number_total             16931
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic100338t_si_002.cif
_cod_data_source_block           k863
_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_formula_sum        'C47 H37.5 N9.5 O14.5 Cl3 Eu '
_cod_database_code               4315519