1,2,4-Triazine-picolinamide functionalized, nonadentate chelates for the segregation of lanthanides(iii) and actinides(iii) in biphasic systems
Guillet, Gary L.; Hyatt, I. F. Dempsey; Hillesheim, Patrick C.; Abboud, Khalil A.; Scott, Michael J.; New Journal of Chemistry 37 (2013) 119–; doi:10.1039/c2nj40586e

data_7052982
_publ_section_title
;
 1,2,4-Triazine-picolinamide functionalized, nonadentate chelates for the
 segregation of lanthanides(iii) and actinides(iii) in biphasic systems
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              119
_journal_paper_doi               10.1039/c2nj40586e
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety
'C118 H127 N16 O6 Yb1, 3(CO3F3S), 2.5(C5H12), 3(C2H6O)'
_chemical_formula_sum            'C139 H175 F9 N15 O18 S3 Yb'
_chemical_formula_weight         2784.16
_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
_audit_update_record
;
2012-09-24 # Formatted by publCIF
;
_cell_angle_alpha                95.009(2)
_cell_angle_beta                 101.027(2)
_cell_angle_gamma                107.138(1)
_cell_formula_units_Z            2
_cell_length_a                   14.8807(3)
_cell_length_b                   20.2373(4)
_cell_length_c                   24.8721(6)
_cell_measurement_reflns_used    9468
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.00
_cell_volume                     6942.5(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            125559
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.8827
_exptl_absorpt_correction_T_min  0.7383
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2914
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         31899
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                22963
_reflns_number_total             31899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2nj40586e.txt
_cod_data_source_block           yb11
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052982