Rare-Earth Iodides in Ionic Liquids: The Crystal Structure of [SEt3]3[LnI6] (Ln = Nd, Sm)
Arash Babai; Anja-Verena Mudring; Inorganic Chemistry 44 (2005) 8168–8169; doi:10.1021/ic051533h

data_4310018
_publ_section_title
;
Rare-Earth Iodides in Ionic Liquids: The Crystal Structure of
[SEt3]3[LnI6] (Ln = Nd, Sm)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8168
_journal_page_last               8169
_journal_paper_doi               10.1021/ic051533h
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C18.2 H30 I6 Nd S3'
_chemical_formula_weight         1250.61
_chemical_name_common            'Tris(triethylsulfonium) hexaiodoneodymate'
_chemical_name_systematic
;
 Tris(triethylsulfonium) hexaiodoneodymate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.426(2)
_cell_length_b                   18.163(3)
_cell_length_c                   21.435(4)
_cell_measurement_reflns_used    71340
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.38
_cell_volume                     7563(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Stoe IPDS'
_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  1.0790
_diffrn_reflns_av_sigmaI/netI    1.0794
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            71340
_diffrn_reflns_theta_full        28.14
_diffrn_reflns_theta_max         28.14
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.442
_exptl_absorpt_correction_T_max  0.3590
_exptl_absorpt_correction_T_min  0.1826
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4521
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.572
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.572
_refine_ls_R_factor_all          0.4693
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.3147
_reflns_number_gt                638
_reflns_number_total             8902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051533hsi20050908_062502.cif
_cod_data_source_block           new
_cod_original_cell_volume        7563.1(19)
_cod_original_formula_sum        'C18.20 H30 I6 Nd S3'
_cod_database_code               4310018