#------------------------------------------------------------------------------
#$Date: 2015-06-05 05:44:21 +0300 (Fri, 05 Jun 2015) $
#$Revision: 138139 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/28/4342891.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_4342891
loop_
_publ_author_name
'Zhang, Xian'
'Wang, Qiuran'
'Ma, Zhimin'
'He, Jianqiao'
'Wang, Zhe'
'Zheng, Chong'
'Lin, Jianhua'
'Huang, Fuqiang'
_publ_section_title
;
 Synthesis, Structure, Multiband Optical, and Electrical Conductive
 Properties of a 3D Open Cubic Framework Based on [Cu8Sn6S24](z-)
 Clusters.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5301
_journal_page_last               5308
_journal_paper_doi               10.1021/acs.inorgchem.5b00317
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Cu32 H8 K11 O4 S48 Sn12'
_chemical_formula_weight         5499.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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            2
_cell_length_a                   18.0559(6)
_cell_length_b                   18.0559(6)
_cell_length_c                   18.0559(6)
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      3.2087
_cell_volume                     5886.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Apr  1 2014,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Apr  1 2014,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Apr  1 2014,16:14:44)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            1106
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    9.432
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             5904
_exptl_crystal_size_max          0.1100
_exptl_crystal_size_mid          0.1100
_exptl_crystal_size_min          0.1100
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         306
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0539
_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)+(0.0851P)²+392.8131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                175
_reflns_number_total             306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00317_si_002.cif
_cod_data_source_block           KCuSnS
_cod_depositor_comments
'Adding full bibliography for 4342890--4342891.cif.'
_cod_database_code               4342891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y+1/2, x+1, -z+1'
'-y+1/2, -x+1, -z+1'
'y+1/2, -x+1, z+1'
'-y+1/2, x+1, z+1'
'x+1/2, z+1, -y+1'
'-x+1/2, z+1, y+1'
'-x+1/2, -z+1, -y+1'
'x+1/2, -z+1, y+1'
'z+1/2, y+1, -x+1'
'z+1/2, -y+1, x+1'
'-z+1/2, y+1, x+1'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1, x+1/2, -z+1'
'-y+1, -x+1/2, -z+1'
'y+1, -x+1/2, z+1'
'-y+1, x+1/2, z+1'
'x+1, z+1/2, -y+1'
'-x+1, z+1/2, y+1'
'-x+1, -z+1/2, -y+1'
'x+1, -z+1/2, y+1'
'z+1, y+1/2, -x+1'
'z+1, -y+1/2, x+1'
'-z+1, y+1/2, x+1'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1, x+1, -z+1/2'
'-y+1, -x+1, -z+1/2'
'y+1, -x+1, z+1/2'
'-y+1, x+1, z+1/2'
'x+1, z+1, -y+1/2'
'-x+1, z+1, y+1/2'
'-x+1, -z+1, -y+1/2'
'x+1, -z+1, y+1/2'
'z+1, y+1, -x+1/2'
'z+1, -y+1, x+1/2'
'-z+1, y+1, x+1/2'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y-1/2, -x, z'
'y-1/2, x, z'
'-y-1/2, x, -z'
'y-1/2, -x, -z'
'-x-1/2, -z, y'
'x-1/2, -z, -y'
'x-1/2, z, y'
'-x-1/2, z, -y'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'z-1/2, -y, -x'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y, -x-1/2, z'
'y, x-1/2, z'
'-y, x-1/2, -z'
'y, -x-1/2, -z'
'-x, -z-1/2, y'
'x, -z-1/2, -y'
'x, z-1/2, y'
'-x, z-1/2, -y'
'-z, -y-1/2, x'
'-z, y-1/2, -x'
'z, -y-1/2, -x'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y, -x, z-1/2'
'y, x, z-1/2'
'-y, x, -z-1/2'
'y, -x, -z-1/2'
'-x, -z, y-1/2'
'x, -z, -y-1/2'
'x, z, y-1/2'
'-x, z, -y-1/2'
'-z, -y, x-1/2'
'-z, y, -x-1/2'
'z, -y, -x-1/2'
'z, y, x-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_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_calc_flag
_atom_site_refinement_flags
Sn1 Sn 24 c 1.0000 0.5000 0.2500 0.0152(10) Uani 1 d S
Cu2 Cu 64 g 0.91142(11) 0.58858(11) 0.41142(11) 0.0260(12) Uani 1 d S
S3 S 96 i 0.8907(3) 0.5000 0.3260(3) 0.0189(13) Uani 1 d S
K1 K 48 f 0.7500 0.5755(11) 0.2500 0.047(7) Uani 0.46(3) d SP
O1 O 8 a 0.7500 0.7500 0.2500 0.047(7) Uani 1 d SD
H1 H 192 j 0.7617(8) 0.7500 0.2956(6) 0.070 Uiso 0.17 d SPD
H2 H 48 f 0.7018(6) 0.7500 0.2500 0.070 Uiso 0.17 d SPD
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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
S3 Sn1 S3 109.01(12) 2_765 13_545
S3 Sn1 S3 109.01(12) 2_765 14_665
S3 Sn1 S3 110.4(2) 13_545 14_665
S3 Sn1 S3 110.4(2) 2_765 .
S3 Sn1 S3 109.01(12) 13_545 .
S3 Sn1 S3 109.01(12) 14_665 .
S3 Cu2 S3 119.34(4) 154_564 78_566
S3 Cu2 S3 119.34(4) 154_564 .
S3 Cu2 S3 119.34(4) 78_566 .
Cu2 S3 Cu2 90.4(2) . 99_565
Cu2 S3 Sn1 104.73(17) . .
Cu2 S3 Sn1 104.73(17) 99_565 .
Cu2 S3 K1 136.8(3) . 145_665
Cu2 S3 K1 97.1(3) 99_565 145_665
Sn1 S3 K1 114.08(16) . 145_665
Cu2 S3 K1 97.1(3) . .
Cu2 S3 K1 136.8(3) 99_565 .
Sn1 S3 K1 114.08(16) . .
K1 S3 K1 50.6(6) 145_665 .
K1 K1 O1 180.000(1) 145_665 .
K1 K1 S3 64.7(3) 145_665 145_665
O1 K1 S3 115.3(3) . 145_665
K1 K1 S3 64.7(3) 145_665 45_545
O1 K1 S3 115.3(3) . 45_545
S3 K1 S3 79.5(2) 145_665 45_545
K1 K1 S3 64.7(3) 145_665 .
O1 K1 S3 115.3(3) . .
S3 K1 S3 129.4(6) 145_665 .
S3 K1 S3 79.5(2) 45_545 .
K1 K1 S3 64.7(3) 145_665 189_665
O1 K1 S3 115.3(3) . 189_665
S3 K1 S3 79.5(2) 145_665 189_665
S3 K1 S3 129.4(6) 45_545 189_665
S3 K1 S3 79.5(2) . 189_665
K1 K1 K1 135.0 145_665 78_566
O1 K1 K1 45.0 . 78_566
S3 K1 K1 127.3(2) 145_665 78_566
S3 K1 K1 149.8(2) 45_545 78_566
S3 K1 K1 89.9(2) . 78_566
S3 K1 K1 74.9(3) 189_665 78_566
K1 K1 K1 135.000(2) 145_665 82_656
O1 K1 K1 45.000(1) . 82_656
S3 K1 K1 149.8(2) 145_665 82_656
S3 K1 K1 89.9(2) 45_545 82_656
S3 K1 K1 74.9(3) . 82_656
S3 K1 K1 127.3(2) 189_665 82_656
K1 K1 K1 60.000(1) 78_566 82_656
K1 K1 K1 135.0 145_665 53_554
O1 K1 K1 45.0 . 53_554
S3 K1 K1 89.9(2) 145_665 53_554
S3 K1 K1 74.9(3) 45_545 53_554
S3 K1 K1 127.3(2) . 53_554
S3 K1 K1 149.8(2) 189_665 53_554
K1 K1 K1 90.000(1) 78_566 53_554
K1 K1 K1 60.0 82_656 53_554
K1 K1 K1 135.000(1) 145_665 33_554
O1 K1 K1 45.0 . 33_554
S3 K1 K1 74.9(3) 145_665 33_554
S3 K1 K1 127.3(2) 45_545 33_554
S3 K1 K1 149.8(2) . 33_554
S3 K1 K1 89.9(2) 189_665 33_554
K1 K1 K1 60.0 78_566 33_554
K1 K1 K1 90.000(1) 82_656 33_554
K1 K1 K1 60.0 53_554 33_554
K1 O1 K1 90.0 78_566 .
K1 O1 K1 90.000(1) 78_566 74_665
K1 O1 K1 180.000(1) . 74_665
K1 O1 K1 180.000(1) 78_566 53_554
K1 O1 K1 90.000(1) . 53_554
K1 O1 K1 90.0 74_665 53_554
K1 O1 K1 90.000(2) 78_566 82_656
K1 O1 K1 90.0 . 82_656
K1 O1 K1 90.000(3) 74_665 82_656
K1 O1 K1 90.0 53_554 82_656
K1 O1 K1 90.0 78_566 33_554
K1 O1 K1 90.000(3) . 33_554
K1 O1 K1 90.0 74_665 33_554
K1 O1 K1 90.000(2) 53_554 33_554
K1 O1 K1 180.0 82_656 33_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 S3 2.404(5) 2_765
Sn1 S3 2.404(5) 13_545
Sn1 S3 2.404(5) 14_665
Sn1 S3 2.404(5) .
Cu2 S3 2.253(3) 154_564
Cu2 S3 2.253(3) 78_566
Cu2 S3 2.253(3) .
S3 Cu2 2.253(3) 99_565
S3 K1 3.193(10) 145_665
S3 K1 3.193(10) .
K1 K1 2.73(4) 145_665
K1 O1 3.151(19) .
K1 S3 3.193(10) 145_665
K1 S3 3.193(10) 45_545
K1 S3 3.193(10) 189_665
K1 K1 4.46(3) 78_566
K1 K1 4.46(3) 82_656
K1 K1 4.46(3) 53_554
K1 K1 4.46(3) 33_554
O1 K1 3.151(19) 78_566
O1 K1 3.151(19) 74_665
O1 K1 3.151(19) 53_554
O1 K1 3.151(19) 82_656
O1 K1 3.151(19) 33_554
