data_publication_text
_publ_requested_journal          'to be submitted'
_publ_contact_author_name        'Bettina V. Lotsch'
_publ_contact_author_address     
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
_publ_contact_author_email       b.lotsch@fkf.mpg.de
_publ_contact_author_phone       '+49(0)711 6891610'
_publ_contact_author_fax         '+49(0)711 6891612'
loop_
_publ_author_name
_publ_author_address
'Kuhn, Alexander'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
'Holzmann, Tanja'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
'Nuss, Jürgen'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;
'Lotsch, Bettina V.'
;Max-Planck-Institut für Festkörperforschung
Heisenbergstraße 1
70569 Stuttgart
Germany
;  
 
data_lot3a_0m
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum             'Li2 S3 Sn' 
_chemical_formula_weight          228.75

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Li'  'Li'  -0.0003   0.0001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Sn'  'Sn'  -0.6537   1.4246
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       trigonal
_space_group_IT_number            166
_space_group_name_H-M_alt         'R -3 m :H'
_space_group_name_Hall            '-R 3 2"'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 'x+2/3, y+1/3, z+1/3'
 '-y+2/3, x-y+1/3, z+1/3'
 '-x+y+2/3, -x+1/3, z+1/3'
 'y+2/3, x+1/3, -z+1/3'
 'x-y+2/3, -y+1/3, -z+1/3'
 '-x+2/3, -x+y+1/3, -z+1/3'
 'x+1/3, y+2/3, z+2/3'
 '-y+1/3, x-y+2/3, z+2/3'
 '-x+y+1/3, -x+2/3, z+2/3'
 'y+1/3, x+2/3, -z+2/3'
 'x-y+1/3, -y+2/3, -z+2/3'
 '-x+1/3, -x+y+2/3, -z+2/3'
 '-x, -y, -z'
 'y, -x+y, -z'
 'x-y, x, -z'
 '-y, -x, z'
 '-x+y, y, z'
 'x, x-y, z'
 '-x+2/3, -y+1/3, -z+1/3'
 'y+2/3, -x+y+1/3, -z+1/3'
 'x-y+2/3, x+1/3, -z+1/3'
 '-y+2/3, -x+1/3, z+1/3'
 '-x+y+2/3, y+1/3, z+1/3'
 'x+2/3, x-y+1/3, z+1/3'
 '-x+1/3, -y+2/3, -z+2/3'
 'y+1/3, -x+y+2/3, -z+2/3'
 'x-y+1/3, x+2/3, -z+2/3'
 '-y+1/3, -x+2/3, z+2/3'
 '-x+y+1/3, y+2/3, z+2/3'
 'x+1/3, x-y+2/3, z+2/3'
 
_cell_length_a                    3.6868(2)
_cell_length_b                    3.6868(2)
_cell_length_c                    18.300(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      215.42(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     3.527          
_exptl_crystal_F_000              208
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.300
_exptl_crystal_size_mid           0.250
_exptl_crystal_size_min           0.060
_exptl_absorpt_coefficient_mu     7.159
_shelx_estimated_absorpt_T_min    0.223
_shelx_estimated_absorpt_T_max    0.673
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.223 
_exptl_absorpt_correction_T_max   0.673 
_exptl_absorpt_process_details    
; 
semi empirical absorption correction with SADABS,
G.M. Sheldrick, SADABS, Version 2007/4, University of Göttingen. Germany. 
;  
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'SMART APEX II, Bruker AXS'  
_diffrn_measurement_method        \wscan 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             1091
_diffrn_reflns_av_unetI/netI      0.0152
_diffrn_reflns_av_R_equivalents   0.0266
_diffrn_reflns_limit_h_min        -5
_diffrn_reflns_limit_h_max        5
_diffrn_reflns_limit_k_min        -5
_diffrn_reflns_limit_k_max        5
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        28
_diffrn_reflns_theta_min          3.340
_diffrn_reflns_theta_max          34.597
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.985
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.985
_diffrn_reflns_point_group_measured_fraction_max   0.993
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              143
_reflns_number_gt                 143
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker Suite (Bruker AXS)'
_computing_cell_refinement        'Bruker Suite (Bruker AXS)'
_computing_data_reduction         'Bruker Suite (Bruker AXS)'
_computing_structure_solution     'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0343P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          143
_refine_ls_number_parameters      9
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0215
_refine_ls_R_factor_gt            0.0215
_refine_ls_wR_factor_ref          0.0569
_refine_ls_wR_factor_gt           0.0569
_refine_ls_goodness_of_fit_ref    1.545
_refine_ls_restrained_S_all       1.545
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
S1 S 0.0000 0.0000 0.24654(6) 0.0094(3) Uani 1 6 d S T P . .
Sn1 Sn 0.0000 0.0000 0.5000 0.00512(19) Uani 0.6666 12 d S T P . .
Li2 Li 0.0000 0.0000 0.5000 0.00512(19) Uani 0.3334 12 d S T P . .
Li1 Li 0.0000 0.0000 0.0000 0.014(2) Uani 1 12 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
S1 Li2 2.5822(6) 13_444 ?
S1 Sn1 2.5822(6) 13_444 ?
S1 Li2 2.5822(6) 13_554 ?
S1 Sn1 2.5822(6) 13_554 ?
S1 Sn1 2.5822(6) 13_544 ?
S1 Li2 2.5822(6) 13_544 ?
S1 Li1 2.6559(6) 7 ?
S1 Li1 2.6559(6) 7_445 ?
S1 Li1 2.6559(6) 7_455 ?
Sn1 S1 2.5822(6) 31_445 ?
Sn1 S1 2.5822(6) 7 ?
Sn1 S1 2.5822(6) 31 ?
Sn1 S1 2.5822(6) 7_445 ?
Sn1 S1 2.5822(6) 7_455 ?
Sn1 S1 2.5822(6) 31_545 ?
Li1 S1 2.6558(6) 25 ?
Li1 S1 2.6558(6) 13_444 ?
Li1 S1 2.6558(6) 25_445 ?
Li1 S1 2.6558(6) 13_554 ?
Li1 S1 2.6559(6) 13_544 ?
Li1 S1 2.6559(6) 25_455 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
Li2 S1 Sn1 0.0 13_444 13_444 ?
Li2 S1 Li2 91.11(3) 13_444 13_554 ?
Sn1 S1 Li2 91.11(3) 13_444 13_554 ?
Li2 S1 Sn1 91.11(3) 13_444 13_554 ?
Sn1 S1 Sn1 91.11(3) 13_444 13_554 ?
Li2 S1 Sn1 0.0 13_554 13_554 ?
Li2 S1 Sn1 91.11(3) 13_444 13_544 ?
Sn1 S1 Sn1 91.11(3) 13_444 13_544 ?
Li2 S1 Sn1 91.11(3) 13_554 13_544 ?
Sn1 S1 Sn1 91.11(3) 13_554 13_544 ?
Li2 S1 Li2 91.11(3) 13_444 13_544 ?
Sn1 S1 Li2 91.11(3) 13_444 13_544 ?
Li2 S1 Li2 91.11(3) 13_554 13_544 ?
Sn1 S1 Li2 91.11(3) 13_554 13_544 ?
Sn1 S1 Li2 0.0 13_544 13_544 ?
Li2 S1 Li1 177.75(4) 13_444 7 ?
Sn1 S1 Li1 177.75(4) 13_444 7 ?
Li2 S1 Li1 90.471(5) 13_554 7 ?
Sn1 S1 Li1 90.471(5) 13_554 7 ?
Sn1 S1 Li1 90.471(5) 13_544 7 ?
Li2 S1 Li1 90.471(5) 13_544 7 ?
Li2 S1 Li1 90.471(5) 13_444 7_445 ?
Sn1 S1 Li1 90.471(5) 13_444 7_445 ?
Li2 S1 Li1 177.75(4) 13_554 7_445 ?
Sn1 S1 Li1 177.75(4) 13_554 7_445 ?
Sn1 S1 Li1 90.471(5) 13_544 7_445 ?
Li2 S1 Li1 90.471(5) 13_544 7_445 ?
Li1 S1 Li1 87.91(3) 7 7_445 ?
Li2 S1 Li1 90.471(5) 13_444 7_455 ?
Sn1 S1 Li1 90.471(5) 13_444 7_455 ?
Li2 S1 Li1 90.471(5) 13_554 7_455 ?
Sn1 S1 Li1 90.471(5) 13_554 7_455 ?
Sn1 S1 Li1 177.75(4) 13_544 7_455 ?
Li2 S1 Li1 177.75(4) 13_544 7_455 ?
Li1 S1 Li1 87.91(3) 7 7_455 ?
Li1 S1 Li1 87.91(3) 7_445 7_455 ?
S1 Sn1 S1 180.0 31_445 7 ?
S1 Sn1 S1 91.11(3) 31_445 31 ?
S1 Sn1 S1 88.89(3) 7 31 ?
S1 Sn1 S1 88.89(3) 31_445 7_445 ?
S1 Sn1 S1 91.11(3) 7 7_445 ?
S1 Sn1 S1 180.0 31 7_445 ?
S1 Sn1 S1 88.90(3) 31_445 7_455 ?
S1 Sn1 S1 91.10(3) 7 7_455 ?
S1 Sn1 S1 88.90(3) 31 7_455 ?
S1 Sn1 S1 91.10(3) 7_445 7_455 ?
S1 Sn1 S1 91.10(3) 31_445 31_545 ?
S1 Sn1 S1 88.90(3) 7 31_545 ?
S1 Sn1 S1 91.10(3) 31 31_545 ?
S1 Sn1 S1 88.90(3) 7_445 31_545 ?
S1 Sn1 S1 180.00(4) 7_455 31_545 ?
S1 Li1 S1 180.00(4) 25 13_444 ?
S1 Li1 S1 87.91(3) 25 25_445 ?
S1 Li1 S1 92.09(3) 13_444 25_445 ?
S1 Li1 S1 92.09(3) 25 13_554 ?
S1 Li1 S1 87.91(3) 13_444 13_554 ?
S1 Li1 S1 180.00(4) 25_445 13_554 ?
S1 Li1 S1 92.09(3) 25 13_544 ?
S1 Li1 S1 87.91(3) 13_444 13_544 ?
S1 Li1 S1 92.09(3) 25_445 13_544 ?
S1 Li1 S1 87.91(3) 13_554 13_544 ?
S1 Li1 S1 87.91(3) 25 25_455 ?
S1 Li1 S1 92.09(3) 13_444 25_455 ?
S1 Li1 S1 87.91(3) 25_445 25_455 ?
S1 Li1 S1 92.09(3) 13_554 25_455 ?
S1 Li1 S1 180.00(4) 13_544 25_455 ?
 
_refine_diff_density_max    0.818
_refine_diff_density_min   -1.328
_refine_diff_density_rms    0.397

_shelxl_version_number 2013-2



