#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:17:48 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177861 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038079.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_7038079
loop_
_publ_author_name
'Filsø, M Ø'
'Eikeland, E.'
'Zhang, J.'
'Madsen, S. R.'
'Iversen, B. B.'
_publ_section_title
;
 Atomic and electronic structure transformations in SnS2 at high
 pressures: a joint single crystal X-ray diffraction and DFT study.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3798
_journal_page_last               3805
_journal_paper_doi               10.1039/c5dt04532k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'S2 Sn'
_chemical_formula_sum            'S2 Sn'
_chemical_formula_weight         182.81
_chemical_name_common            Tindisulfide
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-11-11 # Formatted by publCIF
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   3.6456(4)
_cell_length_b                   3.6456(4)
_cell_length_c                   5.8934(11)
_cell_measurement_reflns_used    414
_cell_measurement_temperature    294.05(10)
_cell_measurement_theta_max      31.5000
_cell_measurement_theta_min      3.4340
_cell_volume                     67.832(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.05(10)
_diffrn_detector                 'Agilent Atlas CCD-area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details
;
  1 omega  -78.00   -6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8195  130.0000  -67.0000 72

  2 omega  -96.00  -22.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8195  -77.0000   60.0000 74

  3 omega  -48.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.8195   57.0000 -180.0000 101
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Supernova diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_UB_11      -0.1344827000
_diffrn_orient_matrix_UB_12      0.0878760000
_diffrn_orient_matrix_UB_13      -0.0101780000
_diffrn_orient_matrix_UB_21      -0.0183590000
_diffrn_orient_matrix_UB_22      -0.0005522000
_diffrn_orient_matrix_UB_23      0.1198172000
_diffrn_orient_matrix_UB_31      0.1790034000
_diffrn_orient_matrix_UB_32      0.2066982000
_diffrn_orient_matrix_UB_33      0.0047559000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            548
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.163
_diffrn_reflns_theta_min         3.457
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Agilent Mova'
_exptl_absorpt_coefficient_mu    10.576
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.475
_exptl_crystal_description       platelet
_exptl_crystal_F_000             82
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.496
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       1.25(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                116
_reflns_number_total             116
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL SnS2_test1 in P-3m1 #164
REM reset to P-3m1 #164
CELL 0.71073 3.645561 3.645561 5.893373 90 90 120
ZERR 1 0.000447 0.000447 0.001073 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SYMM +Y,+X,-Z
SFAC S Sn
UNIT 2 1
 
L.S. 4
PLAN  20
BOND
fmap 2
MORE -1
BOND $H
ACTA 52
CONF
REM <olex2.extras>
REM <HklSrc "%.\\SnS2_test1.hkl">
REM </olex2.extras>
 
WGHT    0.020100
EXTI    1.245309
FVAR       9.16333
SN2   2   11.000000   10.000000   10.000000    10.08333    0.00842    0.00842 =
         0.01812    0.00000    0.00000    0.00421
S1    1    0.666667    0.333333   -0.247314    10.16667    0.01057    0.01057 =
         0.01175    0.00000    0.00000    0.00528
HKLF 4
 
REM  SnS2_test1 in P-3m1 #164
REM R1 =  0.0236 for     116 Fo > 4sig(Fo)  and  0.0236 for all     116 data
REM      7 parameters refined using      0 restraints
 
END  
     
WGHT      0.0201      0.0000 

REM Highest difference peak  1.496,  deepest hole -0.835,  1-sigma level  0.249
Q1    1   1.0000  0.0000 -0.1674  10.16667  0.05    1.50
Q2    1   0.6847  0.0000  0.0000  10.50000  0.05    1.11
Q3    1   1.0000  0.0000 -0.4263  10.16667  0.05    0.63
Q4    1   0.8926  0.1074  0.0442  10.50000  0.05    0.57
Q5    1   0.4740  0.2370 -0.2561  10.50000  0.05    0.42
Q6    1   0.7036  0.0000 -0.5000  10.50000  0.05    0.39
Q7    1   0.6667  0.3333 -0.0644  10.16667  0.05    0.39
Q8    1   0.7893  0.0104 -0.2158  11.00000  0.05    0.38
Q9    1   0.3647 -0.0823 -0.2577  11.00000  0.05    0.37
Q10   1   0.8200  0.1800 -0.0823  10.50000  0.05    0.33
Q11   1   0.6667  0.3333 -0.3454  10.16667  0.05    0.31
Q12   1   0.5000  0.0000 -0.5000  10.25000  0.05    0.28
Q13   1   0.7599  0.2401  0.0259  10.50000  0.05    0.26
Q14   1   0.3333  0.6667 -0.3322  10.16667  0.05    0.22
Q15   1   0.7503  0.2497 -0.4159  10.50000  0.05    0.22
Q16   1   1.1218  0.2437 -0.2971  10.50000  0.05    0.20
Q17   1   0.7085  0.0318 -0.3595  11.00000  0.05    0.18
Q18   1   0.4163  0.5837 -0.3956  10.50000  0.05    0.13

REM The information below was added by Olex2.
REM
REM R1 = 0.0236 for 116 Fo > 4sig(Fo) and 0.0236 for all 548 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.50, deepest hole -0.84
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0236
REM R1_gt = 0.0236
REM wR_ref = 0.0513
REM GOOF = 1.142
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 548
REM Reflections_gt = 116
REM Parameters = n/a
REM Hole = -0.84
REM Peak = 1.50
REM Flack = n/a
;
_cod_data_source_file            c5dt04532k2.cif
_cod_data_source_block           sns2_test1
_cod_depositor_comments
'Adding full bibliography for 7038069--7038082.cif.'
_cod_original_cell_volume        67.83(2)
_cod_database_code               7038079
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         SnS2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed X: Sn2(1)
 Fixed Y: Sn2(0)
 Fixed Z: Sn2(0)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn2 Sn 1.0000 0.0000 0.0000 0.0117(4) Uani 1 12 d S T P
S1 S 0.6667 0.3333 -0.2473(3) 0.0110(4) Uani 1 6 d S T P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sn2 0.0084(4) 0.0084(4) 0.0181(6) 0.000 0.000 0.00421(19)
S1 0.0106(5) 0.0106(5) 0.0118(8) 0.000 0.000 0.0053(2)
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'
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
S1 Sn2 S1 180.0 7_755 .
S1 Sn2 S1 90.79(5) 1_545 1_655
S1 Sn2 S1 89.21(5) 1_545 7_655
S1 Sn2 S1 90.79(5) 7_755 7_765
S1 Sn2 S1 89.21(5) . 7_655
S1 Sn2 S1 89.21(5) . 7_765
S1 Sn2 S1 90.79(5) . 1_655
S1 Sn2 S1 89.21(5) 7_755 1_545
S1 Sn2 S1 90.79(5) 7_755 7_655
S1 Sn2 S1 90.79(5) . 1_545
S1 Sn2 S1 90.79(5) 7_765 7_655
S1 Sn2 S1 180.00(7) 7_765 1_545
S1 Sn2 S1 180.0 1_655 7_655
S1 Sn2 S1 89.21(5) 7_755 1_655
S1 Sn2 S1 89.21(5) 7_765 1_655
Sn2 S1 Sn2 90.79(5) . 1_565
Sn2 S1 Sn2 90.79(5) 1_565 1_455
Sn2 S1 Sn2 90.79(5) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn2 S1 2.5601(11) 7_755
Sn2 S1 2.5601(11) 7_655
Sn2 S1 2.5601(11) 1_655
Sn2 S1 2.5602(11) .
Sn2 S1 2.5601(11) 7_765
Sn2 S1 2.5601(11) 1_545
S1 Sn2 2.5602(11) 1_565
S1 Sn2 2.5602(11) 1_455
