Calix[6]arene-picolinamide extractants for radioactive waste: effect of modification of the basicity of the pyridine N atom on the extraction efficiency and An/Ln separation.
Galletta, Michele; Baldini, Laura; Sansone, Francesco; Ugozzoli, Franco; Ungaro, Rocco; Casnati, Alessandro; Mariani, Mario; Dalton transactions (Cambridge, England : 2003) 39 (2010) 2546–2553; doi:10.1039/b922500p

data_7024895
_publ_section_title
;
 Calix[6]arene-picolinamide extractants for radioactive waste: effect of
 modification of the basicity of the pyridine N atom on the extraction
 efficiency and An/Ln separation.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2546
_journal_page_last               2553
_journal_paper_doi               10.1039/b922500p
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C53 H60 N6 O10 S'
_chemical_formula_weight         973.13
_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                102.542(5)
_cell_angle_beta                 115.397(5)
_cell_angle_gamma                94.097(6)
_cell_formula_units_Z            2
_cell_length_a                   12.877(1)
_cell_length_b                   18.797(2)
_cell_length_c                   12.135(1)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36
_cell_measurement_theta_min      28
_cell_volume                     2544.6(4)
_computing_cell_refinement       'DIPCHIGE software Package 2004'
_computing_data_collection       'DIPCHIGE software Package 2004'
_computing_data_reduction        DIFAU92
_computing_molecular_graphics    'Accelrys DS-ViewerPro 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (C. Giacovazzo 2004)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 1KeV
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Siemens AED'
_diffrn_measurement_method       'Scintil counter'
_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  0.0088
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            10027
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  1.06
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick column'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         9545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2604
_refine_ls_wR_factor_ref         0.2976
_reflns_number_gt                5375
_reflns_number_total             9545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922500p.txt
_cod_data_source_block           ligand
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024895