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_8000513
_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            'C53 H34 Br3 Eu F9 N3 O8'
_chemical_formula_weight         1403.52
_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                98.433(6)
_cell_angle_beta                 107.288(4)
_cell_angle_gamma                98.919(4)
_cell_formula_units_Z            1
_cell_length_a                   10.198(4)
_cell_length_b                   10.878(4)
_cell_length_c                   12.588(5)
_cell_measurement_reflns_used    302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.1731
_cell_measurement_theta_min      4.8036
_cell_volume                     1289.4(9)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0166
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6074
_diffrn_reflns_point_group_measured_fraction_full 0.564
_diffrn_reflns_point_group_measured_fraction_max 0.564
_diffrn_reflns_theta_full        25.037
_diffrn_reflns_theta_max         25.037
_diffrn_reflns_theta_min         1.731
_exptl_absorpt_coefficient_mu    3.631
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       plate
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   0.725600
_exptl_transmission_factor_min   0.611700
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.001(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.000
_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          0.0458
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.153
_reflns_Friedel_fraction_full    0.150
_reflns_Friedel_fraction_max     0.150
_reflns_number_gt                4984
_reflns_number_total             5131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01885_si_006.cif
_cod_data_source_block           PhBr_0m_b
_cod_database_code               8000513
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              12918
_shelx_hkl_checksum              91709