The first example of ab initio calculations of f-f transitions for the case of [Eu(DOTP)](5-) complex-experiment versus theory.
Janicki, Rafał; Kędziorski, Andrzej; Mondry, Anna; Physical chemistry chemical physics : PCCP 18 (2016) 27808–27817; doi:10.1039/c6cp05284c

data_7226671
_publ_section_title
;
 The first example of ab initio calculations of f-f transitions for the
 case of [Eu(DOTP)](5-) complex-experiment versus theory.
;
_journal_issue                   40
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              27808
_journal_page_last               27817
_journal_paper_doi               10.1039/c6cp05284c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C17 H79 Eu N19 O24.5 P4'
_chemical_formula_weight         1184.52
_chemical_name_common            Gua5[EuDOTMP]*12.5H2O
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-10 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.21(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.576(2)
_cell_length_b                   14.451(2)
_cell_length_c                   27.285(2)
_cell_measurement_reflns_used    35723
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7529
_cell_measurement_theta_min      2.9262
_cell_volume                     9769(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.34a (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_measured_fraction_theta_max 0.9081
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0457
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            66186
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.511
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.666
_exptl_absorpt_correction_type   'analytical, from the shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5064
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         4.337
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1173
_refine_ls_number_reflns         23210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0990P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                19430
_reflns_number_total             23210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cp05284c2.cif
_cod_data_source_block           rafal1ab
_cod_depositor_comments
'Adding full bibliography for 7226671--7226672.cif.'
_cod_original_cell_volume        9768.2(8)
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C17 H79 Eu N19 O24.50 P4'
_cod_database_code               7226671