#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:58:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179402 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/99/4329959.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_4329959
loop_
_publ_author_name
'Zohreh Hassanzadeh Fard'
'Mercouri G. Kanatzidis'
_publ_contact_author
;
Kanatzidis, Mercouri G.
Department of Chemistry, Northwestern University
2145 Sheridan Road
Evanston, IL 60208, USA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_fax         847-491-5937
_publ_contact_author_phone       847-467-1541
_publ_section_title
;
 Phase-Change Materials Exhibiting Tristability: Interconverting Forms of
 Crystalline α-, β-, and Glassy K2ZnSn3S8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7963
_journal_page_last               7965
_journal_paper_doi               10.1021/ic301276y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'K2 S8 Sn3 Zn'
_chemical_formula_weight         756.12
_chemical_name_systematic
; 
 ? 
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.04(3)
_cell_angle_beta                 91.64(3)
_cell_angle_gamma                115.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3656(15)
_cell_length_b                   7.9996(16)
_cell_length_c                   15.319(3)
_cell_measurement_temperature    100(2)
_cell_volume                     807.5(4)
_computing_cell_refinement       'XAREA 1.55 (Stoe 2009)'
_computing_data_collection       'XAREA 1.55 (Stoe 2009)'
_computing_data_reduction        'XAREA 1.55 (Stoe 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  IPDS2
_diffrn_measurement_method       ω
_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  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9228
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    7.565
_exptl_absorpt_correction_T_max  0.4013
_exptl_absorpt_correction_T_min  0.3123
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    3.110
_exptl_crystal_description       yellow
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.736
_refine_diff_density_min         -2.093
_refine_diff_density_rms         0.415
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         4289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0732
_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/[σ²(Fo²)+(0.0814P)²+19.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                3185
_reflns_number_total             4289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301276y_si_002_1.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        807.5(3)
_cod_database_code               4329959
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn -0.2733(2) 0.2483(2) 0.26672(10) 0.0169(3) Uani 1 1 d
Sn1 Sn 0.25269(13) 0.28441(13) 0.24872(6) 0.0163(2) Uani 1 1 d
Sn2 Sn -0.08862(13) -0.00900(13) 0.39586(6) 0.0164(2) Uani 1 1 d
Sn3 Sn -0.04566(14) 0.33016(13) 0.06316(6) 0.0182(2) Uani 1 1 d
S1 S -0.1215(5) -0.2484(5) 0.4928(2) 0.0202(6) Uani 1 1 d
S2 S 0.1015(5) -0.0444(5) 0.2765(2) 0.0204(6) Uani 1 1 d
S3 S 0.2478(5) 0.2692(5) 0.0876(2) 0.0226(7) Uani 1 1 d
S4 S 0.0701(6) 0.6682(5) 0.0965(2) 0.0226(7) Uani 1 1 d
S5 S -0.4011(5) -0.0124(5) 0.3536(2) 0.0199(6) Uani 1 1 d
S6 S -0.3503(5) 0.1246(5) 0.1182(2) 0.0205(6) Uani 1 1 d
S7 S 0.0696(5) 0.4469(5) 0.3047(2) 0.0193(6) Uani 1 1 d
S8 S 0.5894(5) 0.4568(5) 0.3113(2) 0.0187(6) Uani 1 1 d
K1 K -0.3578(6) 0.7275(5) 0.1452(2) 0.0308(7) Uani 1 1 d
K2 K 0.3518(5) 0.6841(4) 0.4840(2) 0.0247(6) 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
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S7 Zn1 S6 114.76(13) . .
S7 Zn1 S8 98.86(13) . 1_455
S6 Zn1 S8 114.69(13) . 1_455
S7 Zn1 S5 112.08(13) . .
S6 Zn1 S5 107.29(14) . .
S8 Zn1 S5 109.03(13) 1_455 .
S7 Zn1 K2 86.24(11) . 2_566
S6 Zn1 K2 158.69(11) . 2_566
S8 Zn1 K2 62.32(10) 1_455 2_566
S5 Zn1 K2 58.36(10) . 2_566
S8 Sn1 S7 106.07(12) . .
S8 Sn1 S2 113.35(12) . .
S7 Sn1 S2 112.94(12) . .
S8 Sn1 S3 109.91(12) . .
S7 Sn1 S3 110.86(12) . .
S2 Sn1 S3 103.77(13) . .
S8 Sn1 K1 58.84(10) . 1_655
S7 Sn1 K1 92.33(10) . 1_655
S2 Sn1 K1 154.57(10) . 1_655
S3 Sn1 K1 62.25(11) . 1_655
S5 Sn2 S2 115.15(13) . .
S5 Sn2 S1 114.31(13) . 2_556
S2 Sn2 S1 112.04(13) . 2_556
S5 Sn2 S1 113.16(12) . .
S2 Sn2 S1 106.89(12) . .
S1 Sn2 S1 92.99(11) 2_556 .
S5 Sn2 K2 51.50(9) . 1_445
S2 Sn2 K2 136.57(10) . 1_445
S1 Sn2 K2 110.45(10) 2_556 1_445
S1 Sn2 K2 62.03(10) . 1_445
S6 Sn3 S3 116.81(12) . .
S6 Sn3 S4 113.42(13) . 2_565
S3 Sn3 S4 102.71(13) . 2_565
S6 Sn3 S4 118.79(13) . .
S3 Sn3 S4 107.00(13) . .
S4 Sn3 S4 94.93(12) 2_565 .
Sn2 S1 Sn2 87.01(11) 2_556 .
Sn2 S1 K2 127.76(14) 2_556 2_556
Sn2 S1 K2 144.60(15) . 2_556
Sn2 S1 K2 110.89(13) 2_556 1_445
Sn2 S1 K2 81.73(11) . 1_445
K2 S1 K2 79.48(12) 2_556 1_445
Sn2 S1 K2 82.27(11) 2_556 1_545
Sn2 S1 K2 107.22(12) . 1_545
K2 S1 K2 86.47(11) 2_556 1_545
K2 S1 K2 164.83(14) 1_445 1_545
Sn2 S2 Sn1 96.00(12) . .
Sn2 S2 K1 88.06(12) . 1_545
Sn1 S2 K1 107.09(13) . 1_545
Sn3 S3 Sn1 97.53(13) . .
Sn3 S3 K1 102.14(13) . 1_655
Sn1 S3 K1 80.08(12) . 1_655
Sn3 S3 K1 93.89(12) . 2_565
Sn1 S3 K1 167.52(15) . 2_565
K1 S3 K1 92.62(12) 1_655 2_565
Sn3 S4 Sn3 85.07(12) 2_565 .
Sn3 S4 K1 98.86(13) 2_565 .
Sn3 S4 K1 105.87(14) . .
Sn2 S5 Zn1 97.87(13) . .
Sn2 S5 K2 93.58(12) . 1_445
Zn1 S5 K2 165.53(16) . 1_445
Sn2 S5 K2 93.19(13) . 2_566
Zn1 S5 K2 83.60(12) . 2_566
K2 S5 K2 86.96(12) 1_445 2_566
Sn2 S5 K1 83.40(12) . 1_545
Zn1 S5 K1 82.35(11) . 1_545
K2 S5 K1 107.85(12) 1_445 1_545
K2 S5 K1 164.94(13) 2_566 1_545
Zn1 S6 Sn3 98.03(14) . .
Zn1 S6 K1 96.31(13) . 1_545
Sn3 S6 K1 112.25(14) . 1_545
Zn1 S7 Sn1 106.30(14) . .
Zn1 S7 K2 136.91(14) . .
Sn1 S7 K2 101.50(13) . .
Zn1 S8 Sn1 100.16(14) 1_655 .
Zn1 S8 K1 106.68(13) 1_655 1_655
Sn1 S8 K1 84.58(12) . 1_655
Zn1 S8 K2 81.00(11) 1_655 2_666
Sn1 S8 K2 110.91(12) . 2_666
K1 S8 K2 161.63(14) 1_655 2_666
S6 K1 S8 138.14(15) 1_565 1_455
S6 K1 S4 117.33(14) 1_565 .
S8 K1 S4 87.51(12) 1_455 .
S6 K1 S2 90.11(12) 1_565 1_565
S8 K1 S2 75.06(11) 1_455 1_565
S4 K1 S2 57.48(10) . 1_565
S6 K1 S3 129.33(14) 1_565 1_455
S8 K1 S3 69.15(10) 1_455 1_455
S4 K1 S3 102.10(13) . 1_455
S2 K1 S3 139.59(13) 1_565 1_455
S6 K1 S3 82.73(12) 1_565 2_565
S8 K1 S3 139.01(14) 1_455 2_565
S4 K1 S3 64.40(10) . 2_565
S2 K1 S3 108.90(13) 1_565 2_565
S3 K1 S3 87.38(12) 1_455 2_565
S6 K1 S5 66.37(11) 1_565 1_565
S8 K1 S5 71.81(10) 1_455 1_565
S4 K1 S5 124.10(13) . 1_565
S2 K1 S5 67.02(10) 1_565 1_565
S3 K1 S5 116.46(13) 1_455 1_565
S3 K1 S5 148.51(13) 2_565 1_565
S6 K1 Sn1 132.63(13) 1_565 1_455
S8 K1 Sn1 36.58(7) 1_455 1_455
S4 K1 Sn1 109.72(11) . 1_455
S2 K1 Sn1 111.46(11) 1_565 1_455
S3 K1 Sn1 37.67(7) 1_455 1_455
S3 K1 Sn1 124.38(12) 2_565 1_455
S5 K1 Sn1 83.51(9) 1_565 1_455
S1 K2 S5 145.42(14) 2_556 1_665
S1 K2 S7 69.29(11) 2_556 .
S5 K2 S7 84.21(12) 1_665 .
S1 K2 S5 121.53(13) 2_556 2_566
S5 K2 S5 93.04(12) 1_665 2_566
S7 K2 S5 142.12(14) . 2_566
S1 K2 S8 61.95(10) 2_556 2_666
S5 K2 S8 141.00(13) 1_665 2_666
S7 K2 S8 131.12(12) . 2_666
S5 K2 S8 69.30(10) 2_566 2_666
S1 K2 S1 100.52(12) 2_556 1_665
S5 K2 S1 70.98(10) 1_665 1_665
S7 K2 S1 116.07(12) . 1_665
S5 K2 S1 98.32(12) 2_566 1_665
S8 K2 S1 77.39(10) 2_666 1_665
S1 K2 S1 93.52(11) 2_556 1_565
S5 K2 S1 100.41(11) 1_665 1_565
S7 K2 S1 74.25(10) . 1_565
S5 K2 S1 69.12(10) 2_566 1_565
S8 K2 S1 104.68(11) 2_666 1_565
S1 K2 S1 164.83(14) 1_665 1_565
S1 K2 Zn1 83.95(10) 2_556 2_566
S5 K2 Zn1 130.22(12) 1_665 2_566
S7 K2 Zn1 136.82(11) . 2_566
S5 K2 Zn1 38.04(7) 2_566 2_566
S8 K2 Zn1 36.68(7) 2_666 2_566
S1 K2 Zn1 101.35(10) 1_665 2_566
S1 K2 Zn1 74.30(9) 1_565 2_566
S1 K2 Sn2 130.53(12) 2_556 1_665
S5 K2 Sn2 34.92(7) 1_665 1_665
S7 K2 Sn2 104.06(10) . 1_665
S5 K2 Sn2 94.21(10) 2_566 1_665
S8 K2 Sn2 109.55(10) 2_666 1_665
S1 K2 Sn2 36.24(6) 1_665 1_665
S1 K2 Sn2 133.20(10) 1_565 1_665
Zn1 K2 Sn2 119.02(9) 2_566 1_665
S1 K2 K2 54.96(9) 2_556 2_666
S5 K2 K2 109.06(13) 1_665 2_666
S7 K2 K2 96.27(12) . 2_666
S5 K2 K2 120.01(14) 2_566 2_666
S8 K2 K2 58.45(9) 2_666 2_666
S1 K2 K2 45.56(8) 1_665 2_666
S1 K2 K2 148.04(13) 1_565 2_666
Zn1 K2 K2 95.01(10) 2_566 2_666
Sn2 K2 K2 78.48(9) 1_665 2_666
S1 K2 K2 166.95(15) 2_556 2_676
S5 K2 K2 47.59(9) 1_665 2_676
S7 K2 K2 120.77(13) . 2_676
S5 K2 K2 45.45(8) 2_566 2_676
S8 K2 K2 107.05(13) 2_666 2_676
S1 K2 K2 82.78(11) 1_665 2_676
S1 K2 K2 82.27(11) 1_565 2_676
Zn1 K2 K2 83.02(10) 2_566 2_676
Sn2 K2 K2 57.94(7) 1_665 2_676
K2 K2 K2 127.07(15) 2_666 2_676
S1 K2 K2 51.59(9) 2_556 2_566
S5 K2 K2 133.88(14) 1_665 2_566
S7 K2 K2 63.27(10) . 2_566
S5 K2 K2 94.04(12) 2_566 2_566
S8 K2 K2 83.34(10) 2_666 2_566
S1 K2 K2 151.64(13) 1_665 2_566
S1 K2 K2 41.94(8) 1_565 2_566
Zn1 K2 K2 73.56(9) 2_566 2_566
Sn2 K2 K2 166.55(12) 1_665 2_566
K2 K2 K2 106.35(12) 2_666 2_566
K2 K2 K2 123.14(15) 2_676 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 S7 2.347(4) .
Zn1 S6 2.350(4) .
Zn1 S8 2.361(4) 1_455
Zn1 S5 2.421(4) .
Zn1 K2 3.904(4) 2_566
Sn1 S8 2.373(4) .
Sn1 S7 2.374(3) .
Sn1 S2 2.453(4) .
Sn1 S3 2.459(4) .
Sn1 K1 3.964(4) 1_655
Sn2 S5 2.361(3) .
Sn2 S2 2.405(4) .
Sn2 S1 2.451(4) 2_556
Sn2 S1 2.459(3) .
Sn2 K2 4.117(4) 1_445
Sn3 S6 2.365(4) .
Sn3 S3 2.439(4) .
Sn3 S4 2.449(4) 2_565
Sn3 S4 2.455(4) .
S1 Sn2 2.451(4) 2_556
S1 K2 3.204(5) 2_556
S1 K2 3.674(5) 1_445
S1 K2 3.757(5) 1_545
S2 K1 3.524(5) 1_545
S3 K1 3.561(5) 1_655
S3 K1 3.680(5) 2_565
S4 Sn3 2.449(4) 2_565
S4 K1 3.477(5) .
S5 K2 3.228(5) 1_445
S5 K2 3.345(5) 2_566
S5 K1 3.754(5) 1_545
S6 K1 3.217(5) 1_545
S7 K2 3.286(5) .
S8 Zn1 2.361(4) 1_655
S8 K1 3.407(5) 1_655
S8 K2 3.500(5) 2_666
K1 S6 3.217(5) 1_565
K1 S8 3.407(5) 1_455
K1 S2 3.524(5) 1_565
K1 S3 3.561(5) 1_455
K1 S3 3.680(5) 2_565
K1 S5 3.754(5) 1_565
K1 Sn1 3.964(4) 1_455
K2 S1 3.204(5) 2_556
K2 S5 3.228(5) 1_665
K2 S5 3.345(5) 2_566
K2 S8 3.500(5) 2_666
K2 S1 3.674(5) 1_665
K2 S1 3.757(5) 1_565
K2 Zn1 3.904(4) 2_566
K2 Sn2 4.117(4) 1_665
K2 K2 4.412(7) 2_666
K2 K2 4.524(6) 2_676
K2 K2 4.785(7) 2_566
