#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/95/2019540.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_2019540
loop_
_publ_author_name
'Fábry, Jan'
'Havlák, Lubomír'
'Kučeráková, Monika'
'Dušek, Michal'
_publ_section_title
;
 Redetermination of NaGdS₂, NaLuS₂ and NaYS₂
;
_journal_coeditor_code           FA3334
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              533
_journal_page_last               535
_journal_paper_doi               10.1107/S2053229614009607
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Na Gd S2'
_chemical_formula_sum            'Gd Na S2'
_chemical_formula_weight         244.4
_chemical_name_common            'Na Gd S2'
_chemical_name_systematic
;
Sodium 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                   4.0138(4)
_cell_length_b                   4.0138(4)
_cell_length_c                   19.878(2)
_cell_measurement_reflns_used    685
_cell_measurement_temperature    304
_cell_measurement_theta_max      26.9520
_cell_measurement_theta_min      5.9300
_cell_volume                     277.34(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_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      304
_diffrn_detector_area_resol_mean 5.1892
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur Gemini ultra'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            935
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.908
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012); analytical numeric absorption
correction using a multifaceted crystal (Clark & Reid, 1995)]
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    4.3878
_exptl_crystal_description       plate
_exptl_crystal_F_000             321
_exptl_crystal_size_max          0.1176
_exptl_crystal_size_mid          0.0867
_exptl_crystal_size_min          0.0312
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.54
_refine_ls_extinction_coef       14E1(2)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.35
_refine_ls_number_constraints    0
_refine_ls_number_parameters     10
_refine_ls_number_reflns         164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0151
_refine_ls_shift/su_mean         0.0047
_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          0.0472
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                161
_reflns_number_total             164
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            fa3334sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 2019540--2019542.cif.'
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2019540
_cod_database_fobs_code          2019540
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
Na Na1 0 0 0 0.0182(16) Uani d 1 3
Gd Gd1 0.333333 0.666667 0.166667 0.0088(3) Uani d 1 3
S S1 0 0 0.24332(12) 0.0100(6) Uani d 1 6
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'
Na 0.0362 0.0249 '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
3 -3 21 0.0377
-3 4 -20 0.0397
0 -3 -22 0.0259
0 3 22 0.0341
4 -5 -4 0.0484
-3 6 3 0.0267
-3 -2 8 0.0381
4 2 -8 0.0560
-5 2 -16 0.0332
0 0 28 0.0197
0 0 -28 0.0115
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 Na1 S1 25_444 25_544 86.54(4)
S1 Na1 S1 25_444 25_554 86.54(4)
S1 Na1 S1 25_444 16_445 93.46(4)
S1 Na1 S1 25_444 16_455 93.46(4)
S1 Na1 S1 25_444 16_555 180.0(5)
S1 Na1 S1 25_544 25_554 86.54(4)
S1 Na1 S1 25_544 16_445 93.46(4)
S1 Na1 S1 25_544 16_455 180.0(5)
S1 Na1 S1 25_544 16_555 93.46(4)
S1 Na1 S1 25_554 16_445 180.0(5)
S1 Na1 S1 25_554 16_455 93.46(4)
S1 Na1 S1 25_554 16_555 93.46(4)
S1 Na1 S1 16_445 16_455 86.54(4)
S1 Na1 S1 16_445 16_555 86.54(4)
S1 Na1 S1 16_455 16_555 86.54(4)
Na1 S1 Na1 13_445 13_455 86.54(5)
Na1 S1 Na1 13_445 13_555 86.54(5)
Na1 S1 Na1 13_455 13_555 86.54(5)
S1 Gd1 S1 . 1_565 92.71(4)
S1 Gd1 S1 . 1_665 92.71(4)
S1 Gd1 S1 . 16_455 87.29(4)
S1 Gd1 S1 . 16_555 87.29(4)
S1 Gd1 S1 . 16_565 180.0(5)
S1 Gd1 S1 1_565 1_665 92.71(4)
S1 Gd1 S1 1_565 16_455 87.29(4)
S1 Gd1 S1 1_565 16_555 180.0(5)
S1 Gd1 S1 1_565 16_565 87.29(4)
S1 Gd1 S1 1_665 16_455 180.0(5)
S1 Gd1 S1 1_665 16_555 87.29(4)
S1 Gd1 S1 1_665 16_565 87.29(4)
S1 Gd1 S1 16_455 16_555 92.71(4)
S1 Gd1 S1 16_455 16_565 92.71(4)
S1 Gd1 S1 16_555 16_565 92.71(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Gd1 S1 . 2.7734(14)
Gd1 S1 1_565 2.7734(13)
Gd1 S1 1_665 2.7734(14)
Gd1 S1 16_455 2.7734(14)
Gd1 S1 16_555 2.7734(13)
Gd1 S1 16_565 2.7734(14)
Na1 S1 25_444 2.9278(15)
Na1 S1 25_544 2.9278(15)
Na1 S1 25_554 2.9278(15)
Na1 S1 16_445 2.9278(15)
Na1 S1 16_455 2.9278(15)
Na1 S1 16_555 2.9278(15)
S1 S1 1_445 4.0138(12)
S1 S1 1_455 4.0138(8)
S1 S1 1_545 4.0138(8)
S1 S1 1_565 4.0138(8)
S1 S1 1_655 4.0138(8)
S1 S1 1_665 4.0138(12)
S1 S1 16_445 3.828(3)
S1 S1 16_455 3.828(3)
S1 S1 16_555 3.828(3)
