Lithium Chalcogenidotetrelates: LiChT—Synthesis and Characterization of New Li+Ion Conducting Li/Sn/Se Compounds
Kaib, Thomas; Bron, Philipp; Haddadpour, Sima; Mayrhofer, Leonhard; Pastewka, Lars; Järvi, Tommi T.; Moseler, Michael; Roling, Bernhard; Dehnen, Stefanie; Chemistry of Materials 25 (2013) 2961–; doi:10.1021/cm400541n

data_4001785
_publ_section_title
;
 Lithium Chalcogenidotetrelates: LiChT---Synthesis and Characterization of
 New Li+Ion Conducting Li/Sn/Se Compounds
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2961
_journal_paper_doi               10.1021/cm400541n
_journal_volume                  25
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_sum            'C16 H62 Li4 O16 Se4 Sn'
_chemical_formula_weight         972.95
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-11-22T16:33:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7300(19)
_cell_length_b                   13.7300(19)
_cell_length_c                   11.900(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2243.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6643
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    3.861
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.086
_reflns_number_gt                1999
_reflns_number_total             2179
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cm400541n_si_006.cif
_cod_data_source_block           5
_cod_database_code               4001785