Anionic Rare-Earth Thiocyanate Complexes as Building Blocks for Low-Melting Metal-Containing Ionic Liquids
Peter Nockemann; Ben Thijs; Niels Postelmans; Kristof Van Hecke; Luc Van Meervelt; Koen Binnemans; Journal of the American Chemical Society 128 (2006) 13658–13659; doi:10.1021/ja0640391

data_4110997
_publ_contact_author_address
;Katholieke Universiteit Leuven,
Department of Chemistry,
Celestijnenlaan 200 F,
B-3001 Heverlee (Leuven),
Belgium
;
_publ_contact_author_email       peter.nockemann@chem.kuleuven.be
_publ_contact_author_fax         '+32 16 327992'
_publ_contact_author_name        'Peter Nockemann'
_publ_contact_author_phone       '+32 16 327437'
_publ_section_title
;
 Anionic Rare-Earth Thiocyanate Complexes as Building Blocks for
 Low-Melting Metal-Containing Ionic Liquids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13658
_journal_page_last               13659
_journal_paper_doi               10.1021/ja0640391
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C7 H2 La N7 O S7, 4(C8 H15 N2)'
_chemical_formula_sum            'C39 H62 La N15 O S7'
_chemical_formula_weight         1120.44
_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                99.987(16)
_cell_angle_beta                 97.99(2)
_cell_angle_gamma                99.916(19)
_cell_formula_units_Z            2
_cell_length_a                   8.862(3)
_cell_length_b                   16.292(4)
_cell_length_c                   20.090(6)
_cell_measurement_temperature    100(2)
_cell_volume                     2771.0(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'crossed Goebel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22937
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    8.772
_exptl_absorpt_correction_T_max  0.1125
_exptl_absorpt_correction_T_min  0.0710
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX - Version 1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       rod
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.816
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1166P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1809
_reflns_number_gt                7826
_reflns_number_total             9114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0640391si20060913_072017.cif
_cod_data_source_block           wg111
_cod_database_code               4110997