#------------------------------------------------------------------------------
#$Date: 2015-06-28 03:52:04 +0300 (Sun, 28 Jun 2015) $
#$Revision: 139729 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/00/2020007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020007
loop_
_publ_author_name
'Havl\'ak, Lubom\'ir'
'F\'abry, Jan'
'Henriques, Margarida'
'Du\<sek, Michal'
_publ_section_title
;
 Structure determination of KScS~2~, RbScS~2~ and KLnS~2~ (Ln = Nd, Sm,
 Tb, Dy, Ho, Er, Tm and Yb) and crystal--chemical discussion
;
_journal_coeditor_code           FA3364
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              623
_journal_page_last               630
_journal_paper_doi               10.1107/S2053229615011833
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'K1 Sc1 S2'
_chemical_formula_moiety         'K1 S2 Sc1'
_chemical_formula_sum            'K S2 Sc'
_chemical_formula_weight         148.2
_chemical_name_systematic
;
Potassium scandium sulfide
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.8106(3)
_cell_length_b                   3.8106(3)
_cell_length_c                   21.719(2)
_cell_measurement_reflns_used    936
_cell_measurement_temperature    291.6(8)
_cell_measurement_theta_max      28.8440
_cell_measurement_theta_min      5.6420
_cell_volume                     273.12(4)
_computing_cell_refinement
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_collection
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_data_reduction
;
<i>CrysAlis PRO</i> (Agilent, 2014)
;
_computing_publication_material
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      291.6
_diffrn_detector_area_resol_mean 5.1873
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Xcalibur Gemini Ultra diffractometer with Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            1277
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         5.63
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.8322
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.7026
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.4604
_exptl_crystal_size_mid          0.2726
_exptl_crystal_size_min          0.0501
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.92
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + 0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                106
_reflns_number_total             119
_reflns_threshold_expression     I>3\s(I)
_iucr_refine_instructions_details
;
    3    0    0    1
 2.309150 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
K        1  2     0.083333 0.000000 0.000000 0.000000
 0.013872 0.013872 0.009405 0.006936 0.000000 0.000000      0000101000
Sc       2  2     0.083333 0.333333 0.666667 0.166667
 0.005827 0.005827 0.006820 0.002913 0.000000 0.000000      0000101000
S        3  2     0.166667 0.000000 0.000000 0.231132
 0.006601 0.006601 0.006750 0.003300 0.000000 0.000000      0001101000
----------------------------   s.u. block   ----------------------------
 0.014695 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
K                 0.000000 0.000000 0.000000 0.000000
 0.000557 0.000557 0.000874 0.000279 0.000000 0.000000
Sc                0.000000 0.000000 0.000000 0.000000
 0.000473 0.000473 0.000740 0.000237 0.000000 0.000000
S                 0.000000 0.000000 0.000000 0.000062
 0.000436 0.000436 0.000680 0.000218 0.000000 0.000000
--------------------------   Saved points   ----------------------------
    0
--------------------------   Fourier maxima   --------------------------
    1    1    1
max1      1  1     1.000000 0.000000 0.000000 0.083653      000  0  0  0
     0.45     0.19
max2      1  1     1.000000-0.022325 0.486085 0.083126      000  0  0  0
     0.35     0.16
max3      1  1     1.000000 0.105504 0.208160 0.760883      000  0  0  0
     0.23     0.15
max4      1  1     1.000000-0.019138 0.391695 0.241792      000  0  0  0
     0.23     0.13
max5      1  1     1.000000 0.000000 0.000000 0.240722      000  0  0  0
     0.22     0.13
max6      1  1     1.000000 0.065713 0.123950 0.572609      000  0  0  0
     0.27     0.12
max7      1  1     1.000000 0.000000 0.000000 0.500000      000  0  0  0
     0.23     0.11
max8      1  1     1.000000 0.000000 0.000000 0.359725      000  0  0  0
     0.48     0.11
max9      1  1     1.000000 0.065850 0.132348 0.840925      000  0  0  0
     0.28     0.10
max10     1  1     1.000000 0.000000 0.000000 0.000000      000  0  0  0
     0.17     0.09
--------------------------   Fourier minima   --------------------------
    1    1    1
min1      1  1     1.000000 0.000000 0.000000 0.456350      000  0  0  0
     0.53     0.28
min2      1  1     1.000000 0.000000 0.000000 0.055260      000  0  0  0
     0.29     0.16
min3      1  1     1.000000 0.000000 0.000000 0.131661      000  0  0  0
     0.30     0.15
min4      1  1     1.000000 0.107438 0.555473 0.538684      000  0  0  0
     0.34     0.14
min5      1  1     1.000000 0.110170 0.555464 0.377456      000  0  0  0
     0.29     0.14
min6      1  1     1.000000 0.000000 0.000000 0.294073      000  0  0  0
     0.24     0.12
min7      1  1     1.000000-0.006998 0.500000 0.219204      000  0  0  0
     0.31     0.11
min8      1  1     1.000000 0.000000 0.000000 0.392429      000  0  0  0
     0.30     0.10
min9      1  1     1.000000 0.055487 0.621294 0.622069      000  0  0  0
     0.18     0.09
min10     1  1     1.000000-0.004194 0.500000 0.054528      000  0  0  0
     0.22     0.08
------------------------------------------------------------------------
------------------------------------------------------------------------
Version Jana2006
title
cell 3.8106 3.8106 21.719 90 90 120
esdcell 0.0003 0.0003 0.002 0 0 0
spgroup R-3m 166 5
lattice R
symmetry x y z
symmetry -y x-y z
symmetry -x+y -x z
symmetry y x -z
symmetry x-y -y -z
symmetry -x -x+y -z
symmetry -x -y -z
symmetry y -x+y -z
symmetry x-y x -z
symmetry -y -x z
symmetry -x+y y z
symmetry x x-y z
unitsnumb 3
chemform K Sc S2
formtab -62
atom K atradius 2.35 color 161033246
atom Sc atradius 1.64 color 181099171
atom S atradius 1.04 color 255250000
roundmethod 1
end
*******************************************************************************
contour
end contour
dist
  angles 1 lsttype 1 dmax 4
  bondval K S 2.59 0.37
  bondval Sc S 2.32 0.37
end dist
fourier
  maptype 6
end fourier
refine
  fsquare 1
end refine
;
_cod_data_source_file            fa3364sup1.cif
_cod_data_source_block           I
_cod_cif_authors_sg_H-M          'R -3 m'
_cod_chemical_formula_sum_orig   'K1 S2 Sc1'
_cod_database_code               2020007
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,-z
5 x-y,-y,-z
6 -x,-x+y,-z
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -y,-x,z
11 -x+y,y,z
12 x,x-y,z
13 x+2/3,y+1/3,z+1/3
14 -y+2/3,x-y+1/3,z+1/3
15 -x+y+2/3,-x+1/3,z+1/3
16 y+2/3,x+1/3,-z+1/3
17 x-y+2/3,-y+1/3,-z+1/3
18 -x+2/3,-x+y+1/3,-z+1/3
19 -x+2/3,-y+1/3,-z+1/3
20 y+2/3,-x+y+1/3,-z+1/3
21 x-y+2/3,x+1/3,-z+1/3
22 -y+2/3,-x+1/3,z+1/3
23 -x+y+2/3,y+1/3,z+1/3
24 x+2/3,x-y+1/3,z+1/3
25 x+1/3,y+2/3,z+2/3
26 -y+1/3,x-y+2/3,z+2/3
27 -x+y+1/3,-x+2/3,z+2/3
28 y+1/3,x+2/3,-z+2/3
29 x-y+1/3,-y+2/3,-z+2/3
30 -x+1/3,-x+y+2/3,-z+2/3
31 -x+1/3,-y+2/3,-z+2/3
32 y+1/3,-x+y+2/3,-z+2/3
33 x-y+1/3,x+2/3,-z+2/3
34 -y+1/3,-x+2/3,z+2/3
35 -x+y+1/3,y+2/3,z+2/3
36 x+1/3,x-y+2/3,z+2/3
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
K K 0 0 0 0.0124(5) Uani d 1
Sc Sc 0.333333 0.666667 0.166667 0.0062(4) Uani d 1
S S 0 0 0.23113(6) 0.0067(4) Uani d 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
K 0.0139(6) 0.0139(6) 0.0094(9) 0.0069(3) 0 0 K
Sc 0.0058(5) 0.0058(5) 0.0068(7) 0.0029(2) 0 0 Sc
S 0.0066(4) 0.0066(4) 0.0068(7) 0.0033(2) 0 0 S
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Sc 0.2519 0.3716 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 7 0.1606
0 5 -7 0.1606
5 0 -6 0.1363
-5 0 6 0.1363
5 -5 1 0.2253
-5 5 -1 0.2253
-1 0 -30 0.0251
1 0 30 0.0251
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S Sc S . 1_565 93.88(2)
S Sc S . 1_665 93.88(3)
S Sc S . 16_455 86.12(3)
S Sc S . 16_555 86.12(2)
S Sc S . 16_565 180.0(5)
S Sc S 1_565 1_665 93.88(2)
S Sc S 1_565 16_455 86.12(2)
S Sc S 1_565 16_555 180.0(5)
S Sc S 1_565 16_565 86.12(2)
S Sc S 1_665 16_455 180.0(5)
S Sc S 1_665 16_555 86.12(2)
S Sc S 1_665 16_565 86.12(3)
S Sc S 16_455 16_555 93.88(2)
S Sc S 16_455 16_565 93.88(3)
S Sc S 16_555 16_565 93.88(2)
K S K 13_445 13_455 75.13(3)
K S K 13_445 13_555 75.13(3)
K S K 13_455 13_555 75.13(3)
Sc S Sc 1_445 1_545 93.88(3)
Sc S Sc 1_445 . 93.88(3)
Sc S Sc 1_545 . 93.88(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
K K 1_445 3.8106(9)
K K 1_455 3.8106(6)
K K 1_545 3.8106(6)
K K 1_565 3.8106(6)
K K 1_655 3.8106(6)
K K 1_665 3.8106(9)
K S 25_444 3.1253(11)
K S 25_544 3.1253(10)
K S 25_554 3.1253(11)
K S 16_445 3.1253(11)
K S 16_455 3.1253(10)
K S 16_555 3.1253(11)
Sc Sc 1_445 3.8106(9)
Sc Sc 1_455 3.8106(6)
Sc Sc 1_545 3.8106(6)
Sc Sc 1_565 3.8106(6)
Sc Sc 1_655 3.8106(6)
Sc Sc 1_665 3.8106(9)
Sc S . 2.6078(8)
Sc S 1_565 2.6078(8)
Sc S 1_665 2.6078(8)
Sc S 16_455 2.6078(8)
Sc S 16_555 2.6078(8)
Sc S 16_565 2.6078(8)
S S 1_445 3.8106(9)
S S 1_455 3.8106(6)
S S 1_545 3.8106(6)
S S 1_565 3.8106(6)
S S 1_655 3.8106(6)
S S 1_665 3.8106(9)
S S 16_445 3.5611(16)
S S 16_455 3.5611(16)
S S 16_555 3.5611(16)

_cod_database_fobs_code 2020007