Complexation of Europium(III) by Bis(dialkyltriazinyl)bipyridines in 1-Octanol
Michael Steppert; Ivana Císařová; Thomas Fanghänel; Andreas Geist; Patric Lindqvist-Reis; Petra Panak; Petr Štěpnička; Sascha Trumm; Clemens Walther; Inorganic Chemistry 51 (2012) 591–600; doi:10.1021/ic202119x

data_4327885
_publ_contact_author_address
;
Institute for Nuclear Waste Disposal
Karlsruhe Institute of Technology
P.O. Box 3640
76021 Karlsruhe
Germany
;
_publ_contact_author_email       michael.steppert@kit.edu
_publ_contact_author_name        'Michael Steppert'
_publ_contact_author_phone       +49-721-608-26935
_publ_section_title
;
 Complexation of Europium(III) by Bis(dialkyltriazinyl)bipyridines in
 1-Octanol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              591
_journal_page_last               600
_journal_paper_doi               10.1021/ic202119x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C64 H76 Eu N17 O3, Eu N5 O15, 2(C2 H3 N)'
_chemical_formula_sum            'C68 H82 Eu2 N24 O18'
_chemical_formula_weight         1827.50
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.42330(10)
_cell_length_b                   20.2058(2)
_cell_length_c                   28.1096(2)
_cell_measurement_reflns_used    18433
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      1
_cell_volume                     15575.8(2)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.1122
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            328445
_diffrn_reflns_theta_full        27.11
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         1.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.377
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       plate
_exptl_crystal_F_000             7424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.562
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         17190
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+50.3411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                13334
_reflns_number_total             17190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic202119x_si_001_1.cif
_cod_data_source_block           eu-(btbp)2
_cod_database_code               4327885