Structural effects on the photophysical properties of mono-β-diketonate and bis-β-diketonate Eu(III) complexes.
Zhu, Tianyu; Chen, Peng; Li, Hongfeng; Sun, Wenbin; Gao, Ting; Yan, Pengfei; Physical chemistry chemical physics : PCCP 17 (2015) 16136–16144; doi:10.1039/c5cp01392e

data_7220643
_publ_section_title
;
 Structural effects on the photophysical properties of mono-\b-diketonate
 and bis-\b-diketonate Eu(III) complexes.
;
_journal_issue                   24
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              16136
_journal_page_last               16144
_journal_paper_doi               10.1039/c5cp01392e
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C35 H32 Eu F9 O11 S'
_chemical_formula_weight         983.63
_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
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                75.358(4)
_cell_angle_beta                 74.280(4)
_cell_angle_gamma                83.906(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1497(5)
_cell_length_b                   13.5201(5)
_cell_length_c                   14.2594(7)
_cell_measurement_reflns_used    5250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      3.12
_cell_volume                     2000.30(16)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_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_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15490
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         8960
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+1.2850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                6258
_reflns_number_total             8960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cp01392e2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7220643--7220644.cif.'
_cod_original_cell_volume        2000.30(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220643