Structure Determination of Europium Complexes in Solution Using Crystal-Field Splitting of the Narrow <i>f</i>-<i>f</i> Emission Lines.
Okayasu, Yoshinori; Yuasa, Junpei; The journal of physical chemistry letters  (2021) 6867–6874; doi:10.1021/acs.jpclett.1c01885

data_8000520
_publ_section_title
;
 Structure Determination of Europium Complexes in Solution Using
 Crystal-Field Splitting of the Narrow <i>f</i>-<i>f</i> Emission Lines.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6867
_journal_page_last               6874
_journal_paper_doi               10.1021/acs.jpclett.1c01885
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C59 H49 Eu F9 N3 O11'
_chemical_formula_weight         1298.97
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.844(8)
_cell_length_b                   18.882(10)
_cell_length_c                   20.014(10)
_cell_measurement_reflns_used    26670
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      1.48
_cell_volume                     5610(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26670
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    1.211
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.745700
_exptl_transmission_factor_min   0.653400
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 3914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         9943
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.715
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+3.3203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0545
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                9258
_reflns_number_total             9943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01885_si_010.cif
_cod_data_source_block           PhEuOEt_0m_a
_cod_database_code               8000520
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              15849
_shelx_hkl_checksum              35934