6-(3,5-Dimethyl-1H-pyrazol-1-yl)-2,2'-bipyridine as Ligand for Actinide(III)/Lanthanide(III) Separation
Denise Girnt; Peter W. Roesky; Andreas Geist; Christian M. Ruff; Petra J. Panak; Melissa A. Denecke; Inorganic Chemistry 49 (2010) 9627–9635; doi:10.1021/ic101309j

data_4316827
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Institut f\"ur Anorganische Chemie
      KIT
      Engesserstra\&se 15
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_contact_author_fax         +49/(0)7216084854
_publ_contact_author_phone       +49/(0)7216086117
_publ_section_title
;
 6-(3,5-Dimethyl-1H-pyrazol-1-yl)-2,2'-bipyridine as Ligand for
 Actinide(III)/Lanthanide(III) Separation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9627
_journal_page_last               9635
_journal_paper_doi               10.1021/ic101309j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2 (C15 H16 N7 O10 Eu), 2 (C4 H8 O), C1 H2 Cl2'
_chemical_formula_sum            'C39 H50 Cl2 Eu2 N14 O22'
_chemical_formula_weight         1441.73
_chemical_name_common            '[Eu(dmpbipy)(No3)3(H2O)]*1THF*0.5CH2Cl2'
_chemical_name_systematic
; 
 ? 
;
_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                80.96(3)
_cell_angle_beta                 87.80(3)
_cell_angle_gamma                81.94(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8867(16)
_cell_length_b                   9.5923(19)
_cell_length_c                   17.018(3)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.17
_cell_volume                     1258.7(4)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0821
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9187
_diffrn_reflns_theta_full        26.77
_diffrn_reflns_theta_max         26.77
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  0.9387
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.296
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1069P)^2^+1.5264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1579
_reflns_number_gt                4514
_reflns_number_total             5125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101309j_si_001_3.cif
_cod_data_source_block           2
_cod_original_formula_sum        'C39 H50  Cl2 Eu2 N14 O22'
_cod_database_code               4316827
_cell_cell_measurement_reflns_used 12069