Separation of lanthanides and actinides(iii) using tridentate benzimidazole, benzoxazole and benzothiazole ligands
Drew, Michael G. B.; Hill, Clement; Hudson, Michael J.; Iveson, Peter B.; Madic, Charles; Vaillant, Ludovic; Youngs, Tristan G. A.; New Journal of Chemistry 28 (2004) 462–; doi:10.1039/b314321j

data_7050253
_publ_section_title
;
 Separation of lanthanides and actinides(iii) using tridentate
 benzimidazole, benzoxazole and benzothiazole ligands
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              462
_journal_paper_doi               10.1039/b314321j
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C19 H18 La N6 O14.5'
_chemical_formula_weight         700.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 128.805(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.77(4)
_cell_length_b                   8.900(14)
_cell_length_c                   21.83(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5113(12)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2 intervals, counting time 2 min.'
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6052
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    1.755
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2756
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.283
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+23.4505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2361
_reflns_number_gt                2251
_reflns_number_total             3612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314321j.txt
_cod_data_source_block           La-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+23.4505P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1240P)^2^+23.4505P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5113(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C19 H18 La N6 O14.50'
_cod_database_code               7050253