Spectroscopic determination of crystal field splittings in lanthanide double deckers
Marx, R.; Moro, F.; Dörfel, M.; Ungur, L.; Waters, M.; Jiang, S. D.; Orlita, M.; Taylor, J.; Frey, W.; Chibotaru, L. F.; van Slageren, J.; Chemical Science 5 (2014) 3287–; doi:10.1039/c4sc00751d

data_1516271
_publ_section_title
;
 Spectroscopic determination of crystal field splittings in lanthanide
 double deckers
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3287
_journal_paper_doi               10.1039/c4sc00751d
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C64 H32 Er N16, C16 H36 N, 2(C3 H7 N O)'
_chemical_formula_sum            'C86 H82 Er N19 O2'
_chemical_formula_weight         1580.97
_chemical_name_systematic        'compound 1Er'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.524(4)
_cell_angle_beta                 95.122(4)
_cell_angle_gamma                109.342(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5308(9)
_cell_length_b                   15.2909(12)
_cell_length_c                   22.2700(18)
_cell_measurement_reflns_used    20458
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      1.75
_cell_volume                     3678.8(5)
_computing_cell_refinement       'Bruker APEX II Software Suite, 2008'
_computing_data_collection       'Bruker APEX II Software Suite, 2008'
_computing_data_reduction        'Bruker APEX II Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEX II Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            154888
_diffrn_reflns_theta_full        30.85
_diffrn_reflns_theta_max         30.85
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            dark-grey
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         3.073
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         22787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+8.9649P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                20458
_reflns_number_total             22787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00751d2.cif
_cod_data_source_block           1Er
_cod_depositor_comments
'Adding full bibliography for 1516270--1516272.cif.'
_cod_database_code               1516271