Complexation of lanthanides, actinides and transition metal cations with a 6-(1,2,4-triazin-3-yl)-2,2':6',2''-terpyridine ligand: implications for actinide(iii)/lanthanide(iii) partitioning.
Lewis, Frank W.; Harwood, Laurence M.; Hudson, Michael J.; Drew, Michael G. B.; Sypula, Michal; Modolo, Giuseppe; Whittaker, Daniel; Sharrad, Clint A.; Videva, Vladimira; Hubscher-Bruder, Véronique; Arnaud-Neu, Françoise; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9209–9219; doi:10.1039/c2dt30522d

data_7019789
_publ_section_title
;
 Complexation of lanthanides, actinides and transition metal cations with
 a 6-(1,2,4-triazin-3-yl)-2,2':6',2''-terpyridine ligand: implications for
 actinide(iii)/lanthanide(iii) partitioning.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9209
_journal_page_last               9219
_journal_paper_doi               10.1039/c2dt30522d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C26 H26 N6'
_chemical_formula_weight         422.53
_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                81.677(11)
_cell_angle_beta                 85.060(11)
_cell_angle_gamma                66.015(12)
_cell_formula_units_Z            2
_cell_length_a                   8.5515(11)
_cell_length_b                   8.5740(11)
_cell_length_c                   16.214(2)
_cell_measurement_reflns_used    7578
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.54
_cell_volume                     1074.2(3)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.1394
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7578
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        n/a
_diffrn_standards_interval_count n/a
_diffrn_standards_interval_time  n/a
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5965
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.802
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details
w=1/[\s^2^(Fo^2^)+(0.0458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2754
_reflns_number_total             5965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30522d.txt
_cod_data_source_block           1
_cod_original_cell_volume        1074.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C26 H26 N6 '
_cod_database_code               7019789