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_7052983
_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         'C87 H93 N15 O3 Yb1, 3(CO3F3S), (C5H12O1)'
_chemical_formula_sum            'C95 H105 F9 N15 O13 S3 Yb'
_chemical_formula_weight         2105.16
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 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                90.00
_cell_angle_beta                 104.791(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.8539(6)
_cell_length_b                   13.9870(3)
_cell_length_c                   28.8206(6)
_cell_measurement_reflns_used    507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9687.0(4)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37661
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         66.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    3.120
_exptl_absorpt_correction_T_max  0.8584
_exptl_absorpt_correction_T_min  0.6562
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL v6.14 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             4332
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         12824
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+14.6460P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                12386
_reflns_number_total             12824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c2nj40586e.txt
_cod_data_source_block           yb5
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7052983