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_8000514
_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            'C56 H43 Eu F9 N3 O8'
_chemical_formula_weight         1208.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90.7030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   13.0611(10)
_cell_length_b                   38.480(3)
_cell_length_c                   16.0189(13)
_cell_measurement_reflns_used    38185
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.38
_cell_volume                     8050.4(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0236
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38185
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.377
_exptl_absorpt_coefficient_mu    1.256
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.745600
_exptl_transmission_factor_min   0.662000
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 9695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2069
_refine_ls_number_reflns         26623
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.002
_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          0.0710
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.869
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                24031
_reflns_number_total             26623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01885_si_008.cif
_cod_data_source_block           PhEuMe_0m_a
_cod_original_cell_volume        8050.3(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8000514
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              53450
_shelx_hkl_checksum              82490