#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/58/2105801.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_2105801
loop_
_publ_author_name
'Fábry, Jan'
'Havlák, Lubomír'
'Dušek, Michal'
'Vaněk, Přemysl'
'Drahokoupil, Jan'
'Jurek, Karel'
_publ_section_title
;
 Structure determination of KLaS₂, KPrS₂, KEuS₂, KGdS₂, KLuS₂,
 KYS₂, RbYS₂, NaLaS₂ and crystal-chemical analysis of the group 1
 and thallium(I) rare-earth sulfide series
;
_journal_coeditor_code           BP5060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              360
_journal_page_last               371
_journal_paper_doi               10.1107/S2052520613034574
_journal_volume                  70
_journal_year                    2014
_chemical_formula_sum            'Gd K S2'
_chemical_formula_weight         260.5
_chemical_name_systematic
;
Potassium gadolinium 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                   4.0715(7)
_cell_length_b                   4.0715(7)
_cell_length_c                   21.901(4)
_cell_measurement_reflns_used    1335
_cell_measurement_temperature    302.58
_cell_measurement_theta_max      28.9830
_cell_measurement_theta_min      5.5630
_cell_volume                     314.42(10)
_computing_cell_refinement
;
CrysAlis PRO
;
_computing_data_collection
;
CrysAlis PRO (Agilent Technologies, 2012)
;
_computing_data_reduction
;
CrysAlis PRO
;
_computing_molecular_graphics
;
DIAMOND 3.0
(Brandenburg, K. - Crystal Impact, GbR, Bonn,
Germany, 2010).
;
_computing_publication_material
;
JANA2006 (Petříček et. al., 2006)
;
_computing_structure_refinement
;
JANA2006 (Petříček et. al., 2006)
;
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      302.58
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0151
_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       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            2426
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         5.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.57
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis PRO, Agilent Technologies (2012),
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid (1995).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.1256
_exptl_crystal_description       plate
_exptl_crystal_F_000             345
_exptl_crystal_size_max          0.6613
_exptl_crystal_size_mid          0.3776
_exptl_crystal_size_min          0.0395
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.88
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.0292
_refine_ls_shift/su_mean         0.0137
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                216
_reflns_number_total             221
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            bp5060sup1.cif
_cod_data_source_block           IV
_cod_original_cell_volume        314.41(10)
_cod_original_sg_symbol_Hall     '-R 3 -2"'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Gd1 K1 S2'
_cod_database_code               2105801
_cod_database_fobs_code          2105801
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_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
_atom_site_symmetry_multiplicity
S S1 0 0 0.23501(17) 0.0098(8) Uani d 1 6
Gd Gd1 0.333333 0.666667 0.166667 0.0079(3) Uani d 1 3
K K1 0 0 0 0.0159(11) Uani d 1 3
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Gd -0.1653 3.9035 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 31 0.0197
0 -5 -2 0.1672
5 0 -3 0.1808
0 0 -31 0.0197
0 5 2 0.2105
-5 0 3 0.1968
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
S1 S1 S1 16_445 16_455 64.67(7)
S1 S1 S1 16_445 16_555 64.67(7)
S1 S1 Gd1 16_445 1_445 46.93(4)
S1 S1 Gd1 16_445 1_545 46.93(4)
S1 S1 Gd1 16_445 . 95.65(10)
S1 S1 K1 16_445 13_445 94.35(4)
S1 S1 K1 16_445 13_455 139.37(2)
S1 S1 K1 16_445 13_555 139.37(2)
S1 S1 S1 16_455 16_555 64.67(7)
S1 S1 Gd1 16_455 1_445 46.93(4)
S1 S1 Gd1 16_455 1_545 95.65(10)
S1 S1 Gd1 16_455 . 46.93(4)
S1 S1 K1 16_455 13_445 139.37(2)
S1 S1 K1 16_455 13_455 94.35(4)
S1 S1 K1 16_455 13_555 139.37(2)
S1 S1 Gd1 16_555 1_445 95.65(10)
S1 S1 Gd1 16_555 1_545 46.93(4)
S1 S1 Gd1 16_555 . 46.93(4)
S1 S1 K1 16_555 13_445 139.37(2)
S1 S1 K1 16_555 13_455 139.37(2)
S1 S1 K1 16_555 13_555 94.35(4)
Gd1 S1 Gd1 1_445 1_545 93.86(9)
Gd1 S1 Gd1 1_445 . 93.86(9)
Gd1 S1 K1 1_445 13_445 92.97(2)
Gd1 S1 K1 1_445 13_455 92.97(2)
Gd1 S1 K1 1_445 13_555 170.00(11)
Gd1 S1 Gd1 1_545 . 93.86(9)
Gd1 S1 K1 1_545 13_445 92.97(2)
Gd1 S1 K1 1_545 13_455 170.00(11)
Gd1 S1 K1 1_545 13_555 92.97(2)
Gd1 S1 K1 . 13_445 170.00(11)
Gd1 S1 K1 . 13_455 92.97(2)
Gd1 S1 K1 . 13_555 92.97(2)
K1 S1 K1 13_445 13_455 79.37(7)
K1 S1 K1 13_445 13_555 79.37(7)
K1 S1 K1 13_455 13_555 79.37(7)
S1 Gd1 S1 . 1_565 93.86(6)
S1 Gd1 S1 . 1_665 93.86(6)
S1 Gd1 S1 . 16_455 86.14(6)
S1 Gd1 S1 . 16_555 86.14(6)
S1 Gd1 S1 . 16_565 180.0(5)
S1 Gd1 S1 1_565 1_665 93.86(6)
S1 Gd1 S1 1_565 16_455 86.14(6)
S1 Gd1 S1 1_565 16_555 180.0(5)
S1 Gd1 S1 1_565 16_565 86.14(6)
S1 Gd1 S1 1_665 16_455 180.0(5)
S1 Gd1 S1 1_665 16_555 86.14(6)
S1 Gd1 S1 1_665 16_565 86.14(6)
S1 Gd1 S1 16_455 16_555 93.86(6)
S1 Gd1 S1 16_455 16_565 93.86(6)
S1 Gd1 S1 16_555 16_565 93.86(6)
S1 K1 S1 25_444 25_544 79.37(5)
S1 K1 S1 25_444 25_554 79.37(5)
S1 K1 S1 25_444 16_445 100.63(5)
S1 K1 S1 25_444 16_455 100.63(5)
S1 K1 S1 25_444 16_555 180.0(5)
S1 K1 S1 25_544 25_554 79.37(5)
S1 K1 S1 25_544 16_445 100.63(5)
S1 K1 S1 25_544 16_455 180.0(5)
S1 K1 S1 25_544 16_555 100.63(5)
S1 K1 S1 25_554 16_445 180.0(5)
S1 K1 S1 25_554 16_455 100.63(5)
S1 K1 S1 25_554 16_555 100.63(5)
S1 K1 S1 16_445 16_455 79.37(5)
S1 K1 S1 16_445 16_555 79.37(5)
S1 K1 S1 16_455 16_555 79.37(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
S1 S1 16_445 3.806(4)
S1 S1 16_455 3.806(4)
S1 S1 16_555 3.806(4)
S1 Gd1 1_445 2.787(2)
S1 Gd1 1_545 2.787(2)
S1 Gd1 . 2.787(2)
S1 K1 13_445 3.188(3)
S1 K1 13_455 3.188(3)
S1 K1 13_555 3.188(3)
