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_4340126
_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         'C22 H19 N12 O3 Sm, 3.5(H2O)'
_chemical_formula_sum            'C22 H26 N12 O6.5 Sm'
_chemical_formula_weight         712.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.18
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.052
_cell_length_b                   11.334
_cell_length_c                   12.725
_cell_measurement_reflns_used    5897
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.05
_cell_measurement_theta_min      1.79
_cell_volume                     1530.841
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1524
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11005
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.8214
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-SHAPE & X-RED'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.009
_refine_diff_density_max         2.017
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0870
_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^)+(0.1382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2364
_reflns_number_gt                1734
_reflns_number_total             2863
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5007549_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4340125--4340127.cif.'
_cod_original_cell_volume        1530.9
_cod_original_sg_symbol_H-M      P2/n
_cod_original_formula_sum        'C22 H26 N12 O6.50 Sm'
_cod_database_code               4340126