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_8000519
_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 rm
_chemical_formula_sum            'C56 H43 Eu F9 N3 O11'
_chemical_formula_weight         1256.89
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                100.881(10)
_cell_angle_beta                 109.334(9)
_cell_angle_gamma                97.095(12)
_cell_formula_units_Z            1
_cell_length_a                   10.396(7)
_cell_length_b                   11.164(7)
_cell_length_c                   12.730(8)
_cell_measurement_reflns_used    525
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1756
_cell_measurement_theta_min      1.7740
_cell_volume                     1341.2(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.865
_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  0.0146
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7467
_diffrn_reflns_point_group_measured_fraction_full 0.560
_diffrn_reflns_point_group_measured_fraction_max 0.486
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_description       Plate
_exptl_crystal_F_000             632
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0232
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0504
_reflns_Friedel_coverage         0.124
_reflns_Friedel_fraction_full    0.145
_reflns_Friedel_fraction_max     0.107
_reflns_number_gt                6449
_reflns_number_total             6469
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01885_si_009.cif
_cod_data_source_block           PhEuOMe_0m_b
_cod_database_code               8000519
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              40542
_shelx_hkl_checksum              76477