Designer Ligand Field for Blue-green Luminescence of Organoeuropium(II) Sandwich Complexes with Cyclononatetraenyl Ligands
Kawasaki, Kenshiro; Sugiyama, Rion; Tsuji, Takashi; Iwasa, Takeshi; Tsunoyama, Hironori; Mizuhata, Yoshiyuki; Tokitoh, Norihiro; Nakajima, Atsushi; Chem. Commun.  (2017) –; doi:10.1039/C7CC03045B

data_7120114
_publ_section_title
;
 Designer Ligand Field for Blue-green Luminescence of Organoeuropium(II)
 Sandwich Complexes with Cyclononatetraenyl Ligands
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC03045B
_journal_year                    2017
_chemical_formula_moiety         'C18 H18 Eu'
_chemical_formula_sum            'C18 H18 Eu'
_chemical_formula_weight         386.28
_chemical_name_systematic
;
Bis(cyclononatetraenyl)europium(II)
;
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-20 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.710(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2625(2)
_cell_length_b                   9.0561(4)
_cell_length_c                   11.2528(7)
_cell_measurement_reflns_used    9062
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      27.750
_cell_measurement_theta_min      2.904
_cell_volume                     729.49(6)
_computing_cell_refinement
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
CrystalClear (Rigaku, 1999)
;
_computing_data_reduction
;
HKL2000 (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics
;
<i>Yadokari-XG</i> (Wakita, 2001; Kabuto <i>et al.</i>,  2009),
Mercury (Macrae <i>et al.</i>,  2008) and
<i>CrystalMaker</i> (Palmer, 2007)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Wakita, 2001; Kabuto <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9040
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.750
_diffrn_reflns_theta_min         2.904
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.282
_exptl_absorpt_correction_T_max  0.50609
_exptl_absorpt_correction_T_min  0.46967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(MULABS; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             378
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1712
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0036P)^2^+1.0194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0374
_refine_ls_wR_factor_ref         0.0397
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1395
_reflns_number_total             1712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc03045b2.cif
_cod_data_source_block           cnt2eu
_cod_database_code               7120114
_shelx_estimated_absorpt_t_min   0.481
_shelx_estimated_absorpt_t_max   0.814
_shelx_res_checksum              69635
_shelx_hkl_checksum              4747