Nona-Coordinated Chiral Eu(III) Complexes with Stereoselective Ligand-Ligand Noncovalent Interactions for Enhanced Circularly Polarized Luminescence
Takashi Harada; Hiroyuki Tsumatori; Katsura Nishiyama; Junpei Yuasa; Yasuchika Hasegawa; Tsuyoshi Kawai; Inorganic Chemistry 51 (2012) 6476–6485; doi:10.1021/ic202467f

data_4329413
_publ_contact_author_email       tkawai@ms.naist.jp
_publ_contact_author_fax         +81-743-72-6170
_publ_contact_author_name        'Tsuyoshi Kawai'
_publ_contact_author_phone       +81-743-72-6170
_publ_section_title
;
 Nona-Coordinated Chiral Eu(III) Complexes with Stereoselective
 Ligand-Ligand Noncovalent Interactions for Enhanced Circularly Polarized
 Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6476
_journal_page_last               6485
_journal_paper_doi               10.1021/ic202467f
_journal_volume                  51
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C48 H50 Eu F9 N2 O6 '
_chemical_formula_sum            'C48 H50 Eu F9 N2 O6'
_chemical_formula_weight         1073.88
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.7100(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.3485(3)
_cell_length_b                   12.6514(2)
_cell_length_c                   22.9499(4)
_cell_measurement_reflns_used    43531
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4678.76(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      103.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46776
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             2176.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  9964 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         21166
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0237P)^2^+1.7734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                20033
_reflns_number_total             21166
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic202467f_si_002_2.cif
_cod_data_source_block           '_[Eu(Phen)(D-facam)3]'
_cod_original_cell_volume        4678.77(15)
_cod_original_formula_sum        'C48 H50 Eu F9 N2 O6 '
_cod_database_code               4329413