Atomic and electronic structure transformations in SnS2 at high pressures: a joint single crystal X-ray diffraction and DFT study.
Filsø, M Ø; Eikeland, E.; Zhang, J.; Madsen, S. R.; Iversen, B. B.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3798–3805; doi:10.1039/c5dt04532k

data_7038079
_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
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Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
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2015-11-11 # Formatted by publCIF
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_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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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       '\w and \f 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0201P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(I)'
_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
_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)
;