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_8000517
_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 H34 Eu F9 N6 O8'
_chemical_formula_weight         1241.85
_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                83.578(2)
_cell_angle_beta                 81.734(2)
_cell_angle_gamma                86.630(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2252(15)
_cell_length_b                   15.936(2)
_cell_length_c                   16.583(3)
_cell_measurement_reflns_used    5931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9368
_cell_measurement_theta_min      2.4376
_cell_volume                     2654.8(7)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0222
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12596
_diffrn_reflns_point_group_measured_fraction_full 0.566
_diffrn_reflns_point_group_measured_fraction_max 0.566
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.696
_exptl_absorpt_coefficient_mu    1.274
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.015(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1439
_refine_ls_number_reflns         10618
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0322
_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^)+(0.0181P)^2^+0.5424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.156
_reflns_Friedel_fraction_full    0.153
_reflns_Friedel_fraction_max     0.153
_reflns_number_gt                9707
_reflns_number_total             10618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01885_si_002.cif
_cod_data_source_block           PhEuCN_0m0903_b
_cod_database_code               8000517
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              4213
_shelx_hkl_checksum              3207