6-(Tetrazol-5-yl)-2,2'-bipyridine: A Highly Selective Ligand for the Separation of Lanthanides(III) and Actinides(III).
Kratsch, Jochen; Beele, Björn B; Koke, Carsten; Denecke, Melissa A.; Geist, Andreas; Panak, Petra J.; Roesky, Peter W.; Inorganic chemistry 53 (2014) 8949–8958; doi:10.1021/ic5007549

data_4340127
_publ_section_title
;
 6-(Tetrazol-5-yl)-2,2'-bipyridine: A Highly Selective Ligand for the
 Separation of Lanthanides(III) and Actinides(III).
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8949
_journal_page_last               8958
_journal_paper_doi               10.1021/ic5007549
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C23 H19 N12 O4 Sm, 2(C3 H7 N O)'
_chemical_formula_sum            'C29 H33 N14 O6 Sm'
_chemical_formula_weight         824.04
_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                73.41(3)
_cell_angle_beta                 84.43(3)
_cell_angle_gamma                69.86(3)
_cell_formula_units_Z            2
_cell_length_a                   11.681(2)
_cell_length_b                   12.438(3)
_cell_length_c                   12.515(3)
_cell_measurement_reflns_used    47072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.53
_cell_measurement_theta_min      1.70
_cell_volume                     1636.0(7)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 3.2g'
_computing_publication_material  'Olex2, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'rotation method'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27763
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0524
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                5471
_reflns_number_total             5911
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007549_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4340125--4340127.cif.'
_cod_original_cell_volume        1635.9(6)
_cod_database_code               4340127