#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:17:48 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177861 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038080.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_7038080
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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-28
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.6339(2)
_cell_length_b                   3.6339(2)
_cell_length_c                   5.7322(17)
_cell_measurement_reflns_used    850
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.630
_cell_measurement_theta_min      5.112
_cell_volume                     65.55(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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_temperature      296.15
_diffrn_measured_fraction_theta_full 0.326
_diffrn_measured_fraction_theta_max 0.326
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0107
_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       2
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            847
_diffrn_reflns_theta_full        26.63
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         5.11
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.742
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0735 before and 0.0392 after correction.
The Ratio of minimum to maximum transmission is 0.8747.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.631
_exptl_crystal_density_method    'not measured'
_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         1.738
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       0.86(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         43
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+0.0825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                43
_reflns_number_total             43
_reflns_threshold_expression     >2sigma(I)
_iucr_refine_instructions_details
;
TITL SnS2_maaling_2_0ms in P-3m1 #164
REM reset to P-3m1 #164
CELL 0.56086 3.6339 3.6339 5.7322 90 90 120
ZERR 1 0.0002 0.0002 0.0017 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. 10
PLAN  20
TEMP 23
BOND
fmap 2 53
acta
OMIT -1 5 2
REM <olex2.extras>
REM <HklSrc "%.\\SnS2_maaling_2_0ms.hkl">
REM </olex2.extras>
 
WGHT    0.028400    0.389800
EXTI    0.885294
FVAR       0.69986
SN1   2    0.000000    0.000000    0.500000    10.08333    0.00786
S2    1   -0.333333    0.333333    0.245857    10.16667    0.00985
HKLF 4
 
REM  SnS2_maaling_2_0ms in P-3m1 #164
REM R1 =  0.0216 for     43 Fo > 4sig(Fo)  and  0.0216 for all     43 data
REM      5 parameters refined using      0 restraints
 
END  
     
WGHT      0.0424      0.0834 
REM Highest difference peak  1.708,  deepest hole -0.430,  1-sigma level  0.186
Q1    1   0.0000  0.0000  0.7480  10.16667  0.05    1.71
Q2    1  -0.0152  0.0416  0.0002  10.14286  0.05    0.65
Q3    1  -0.3333  0.3333  0.5401  10.16667  0.05    0.53
Q4    1   0.2613 -0.2613  0.3188  10.50000  0.05    0.21
Q5    1  -0.1512  0.6975  0.2417  10.50000  0.05    0.20
Q6    1   0.0000  0.5000  0.5000  10.25000  0.05    0.20
Q7    1   0.0000  0.5000  0.0000  10.25000  0.05    0.16
Q8    1   0.1554  0.3108  0.2266  10.50000  0.05    0.15
Q9    1   0.0000 -0.1767  0.5000  10.50000  0.05    0.15
Q10   1  -0.3333  0.3333  0.0172  10.16667  0.05    0.12
Q11   1   0.0778  0.7656  0.1665  11.00000  0.05    0.12

REM The information below was added by Olex2.
REM
REM R1 = 0.0216 for 43 Fo > 4sig(Fo) and 0.0216 for all 848 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.71, deepest hole -0.43
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0216
REM R1_gt = 0.0216
REM wR_ref = 0.0493
REM GOOF = 1.161
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 848
REM Reflections_gt = 43
REM Parameters = n/a
REM Hole = -0.43
REM Peak = 1.71
REM Flack = n/a
;
_cod_data_source_file            c5dt04532k4.cif
_cod_data_source_block           sns2_maaling_2_0ms
_cod_depositor_comments
'Adding full bibliography for 7038069--7038082.cif.'
_cod_database_code               7038080
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 'x-y, -y, -z'
5 '-x, -x+y, -z'
6 'y, x, -z'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-x+y, y, z'
11 'x, x-y, z'
12 '-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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Sn1 Sn 0.0000 0.0000 0.5000 0.0076(4) Uiso 1 d 12 S T P
S2 S -0.3333 0.3333 0.2456(16) 0.0095(5) Uiso 1 d 6 S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -1.1587 0.9299 '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
S2 Sn1 S2 180.0 7_556 .
S2 Sn1 S2 180.000(1) 1_545 7_566
S2 Sn1 S2 89.4(2) 1_545 7_456
S2 Sn1 S2 89.4(2) 7_556 1_655
S2 Sn1 S2 89.4(2) . 7_456
S2 Sn1 S2 90.6(2) . 1_655
S2 Sn1 S2 89.4(2) . 7_566
S2 Sn1 S2 89.4(2) 7_556 1_545
S2 Sn1 S2 90.6(2) 7_556 7_456
S2 Sn1 S2 90.6(2) . 1_545
S2 Sn1 S2 180.0 1_655 7_456
S2 Sn1 S2 90.6(2) 1_655 1_545
S2 Sn1 S2 90.6(2) 7_566 7_456
S2 Sn1 S2 90.6(2) 7_556 7_566
S2 Sn1 S2 89.4(2) 1_655 7_566
Sn1 S2 Sn1 90.6(2) . 1_565
Sn1 S2 Sn1 90.6(2) 1_565 1_455
Sn1 S2 Sn1 90.6(2) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 S2 2.555(5) 7_556
Sn1 S2 2.555(5) 7_456
Sn1 S2 2.555(5) 7_566
Sn1 S2 2.555(5) .
Sn1 S2 2.555(5) 1_655
Sn1 S2 2.555(5) 1_545
S2 Sn1 2.555(5) 1_565
S2 Sn1 2.555(5) 1_455
