A Eu(III) Tetrakis(β-diketonate) Dimeric Complex: Photophysical Properties, Structural Elucidation by Sparkle/AM1 Calculations, and Doping into PMMA Films and Nanowires.
Biju, Silvanose; Freire, Ricardo O.; Eom, Yu Kyung; Scopelliti, Rosario; Bünzli, Jean-Claude G; Kim, Hwan Kyu; Inorganic chemistry 53 (2014) 8407–8417; doi:10.1021/ic500966z

data_4340533
_publ_section_title
;
 A Eu(III) Tetrakis(\b-diketonate) Dimeric Complex: Photophysical
 Properties, Structural Elucidation by Sparkle/AM1 Calculations, and
 Doping into PMMA Films and Nanowires.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8407
_journal_page_last               8417
_journal_paper_doi               10.1021/ic500966z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C40 H24 Eu F12 O8, C16 H36 N'
_chemical_formula_sum            'C56 H60 Eu F12 N O8'
_chemical_formula_weight         1255.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-06-05 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.368(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.3666(11)
_cell_length_b                   26.1251(12)
_cell_length_c                   22.8683(12)
_cell_measurement_reflns_used    6661
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.7250
_cell_measurement_theta_min      3.8180
_cell_volume                     11867.0(13)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2665
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23214
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         73.54
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    8.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.512
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1406
_refine_ls_number_reflns         23214
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1646
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2678
_refine_ls_wR_factor_ref         0.3498
_reflns_number_gt                10254
_reflns_number_total             23214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500966z_si_002.cif
_cod_data_source_block           sb3
_cod_depositor_comments          'Adding full bibliography for 4340533.cif.'
_cod_original_cell_volume        11867.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340533