#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/17/4001783.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001783
loop_
_publ_author_name
'Kaib, Thomas'
'Bron, Philipp'
'Haddadpour, Sima'
'Mayrhofer, Leonhard'
'Pastewka, Lars'
'Järvi, Tommi T.'
'Moseler, Michael'
'Roling, Bernhard'
'Dehnen, Stefanie'
_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_formula_sum            'Li4 O13 Se4 Sn'
_chemical_formula_weight         670.31
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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             2010-11-22T15:35:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.840(3)
_cell_length_b                   12.930(3)
_cell_length_c                   13.274(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2203.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1287
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16602
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    7.801
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.02
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_refine_diff_density_max         3.86
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.294
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.331
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         4647
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.331
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                4224
_reflns_number_total             4647
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cm400541n_si_004.cif
_cod_data_source_block           3
_cod_database_code               4001783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
Sn1 Sn 0.74421(4) 0.24392(4) 0.25848(4) 0.01226(12) Uani 1 1 d
Se1 Se 0.85301(5) 0.35951(6) 0.14534(6) 0.01506(16) Uani 1 1 d
Se2 Se 0.62239(6) 0.14868(6) 0.14479(6) 0.01532(16) Uani 1 1 d
Se3 Se 0.65080(6) 0.35574(6) 0.38392(5) 0.01467(16) Uani 1 1 d
Se4 Se 0.86056(6) 0.12150(6) 0.35261(6) 0.01553(17) Uani 1 1 d
O1 O 0.3860(4) 0.2063(4) 0.2167(4) 0.0180(11) Uani 1 1 d
O2 O 0.2135(4) 0.3843(5) 0.2044(4) 0.0190(12) Uani 1 1 d
O3 O 0.2098(4) 0.2086(4) 0.3838(4) 0.0180(11) Uani 1 1 d
O4 O 0.4402(4) 0.2294(5) 0.4550(4) 0.0220(13) Uani 1 1 d
O5 O 0.4611(4) 0.4399(4) 0.2407(4) 0.0177(11) Uani 1 1 d
O6 O 0.2351(5) 0.4453(5) 0.4341(4) 0.0253(14) Uani 1 1 d
O7 O 0.3634(4) 0.0169(4) 0.3627(4) 0.0200(11) Uani 1 1 d
O8 O 0.3731(5) 0.3501(5) 0.0286(4) 0.0246(12) Uani 1 1 d
O9 O 0.0180(4) 0.3465(5) 0.3383(5) 0.0226(12) Uani 1 1 d
O19 O 0.0917(4) 0.0874(4) 0.2585(4) 0.0181(11) Uani 1 1 d
O20 O 0.2652(4) 0.0920(4) 0.0870(4) 0.0171(11) Uani 1 1 d
O21 O 0.0881(4) 0.2609(5) 0.0836(4) 0.0175(11) Uani 1 1 d
O22 O 0.0315(5) 0.0197(5) 0.0431(5) 0.0255(13) Uani 1 1 d
Li1 Li 0.3528(11) 0.1670(10) 0.3569(11) 0.020(3) Uani 1 1 d
Li2 Li 0.3620(11) 0.3519(12) 0.1721(9) 0.021(3) Uani 1 1 d
Li3 Li 0.1715(10) 0.3514(12) 0.3443(11) 0.020(3) Uani 1 1 d
Li7 Li 0.1169(10) 0.1150(10) 0.1165(9) 0.012(2) Uani 1 1 d
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Se2 Sn1 Se4 111.26(4)
Se2 Sn1 Se3 112.67(4)
Se4 Sn1 Se3 108.51(4)
Se2 Sn1 Se1 106.11(4)
Se4 Sn1 Se1 109.78(4)
Se3 Sn1 Se1 108.44(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 Se2 2.4980(10)
Sn1 Se4 2.5097(10)
Sn1 Se3 2.5103(10)
Sn1 Se1 2.5380(10)
