data_sns2_maaling_1_0ms

_audit_update_record
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2015-11-10 # Formatted by publCIF
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_audit_creation_date              2015-04-28
_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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_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
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Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann,
H. (2009). J. Appl. Cryst. 42, 339--341.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
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_chemical_name_common             Tindisulfide
_chemical_name_systematic         ? 

_chemical_formula_moiety          'S2 Sn'
_chemical_formula_sum             'S2 Sn'
_chemical_formula_weight          182.81
_chemical_melting_point           ?
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'

_space_group_crystal_system       trigonal
_space_group_IT_number            164
_space_group_name_H-M_alt         'P -3 m 1'
_space_group_name_Hall            '-P 3 2"'
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'

_cell_length_a                    3.6390(3)
_cell_length_b                    3.6390(3)
_cell_length_c                    5.7853(19)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      66.35(2)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     851
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       26.587
_cell_measurement_theta_min       5.106
_exptl_absorpt_coefficient_mu     5.673
_exptl_absorpt_correction_T_max   0.7454
_exptl_absorpt_correction_T_min   0.6593
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
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SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1003 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.8845.
The λ/2 correction factor is 0.0015.
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_exptl_crystal_colour             yellow
_exptl_crystal_density_diffrn     4.575
_exptl_crystal_density_meas       .
_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
_exptl_special_details
?
_diffrn_reflns_av_R_equivalents   0.0241
_diffrn_reflns_av_unetI/netI      0.0095
_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             851
_diffrn_reflns_theta_full         26.59
_diffrn_reflns_theta_max          26.59
_diffrn_reflns_theta_min          5.11
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.328
_diffrn_measured_fraction_theta_max 0.328
_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_source                    'fine-focus sealed tube'
_diffrn_standards_decay_%         ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_number          0
_reflns_number_gt                 44
_reflns_number_total              44
_reflns_threshold_expression      >2sigma(I)
_computing_cell_refinement        'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection        ?
_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)'
_refine_diff_density_max          1.621
_refine_diff_density_min          -0.437
_refine_diff_density_rms          0.175
_refine_ls_extinction_coef        0.85(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    1.257
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      5
_refine_ls_number_reflns          44
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0210
_refine_ls_R_factor_gt            0.0210
_refine_ls_restrained_S_all       1.257
_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)+(0.0367P)²+0.0750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0502
_refine_ls_wR_factor_ref          0.0502
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
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_atom_sites_solution_hydrogens    .
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
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_disorder_assembly
  _atom_site_disorder_group
  _atom_site_site_symmetry_order
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
 S1 S 0.6667 0.3333 0.2513(15) 0.0096(5) Uiso 1 d . . 6 S T P
 Sn3 Sn 1.0000 0.0000 0.0000 0.0078(4) Uiso 1 d . . 12 S T P

_geom_special_details
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 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
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loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 S1 Sn3 2.555(5) . ?
 S1 Sn3 2.555(5) 1_565 ?
 S1 Sn3 2.555(5) 1_455 ?
 Sn3 S1 2.555(5) 7_655 ?
 Sn3 S1 2.555(5) 1_655 ?
 Sn3 S1 2.555(5) 7_765 ?
 Sn3 S1 2.555(5) 7_755 ?
 Sn3 S1 2.555(5) 1_545 ?

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
  _geom_angle_publ_flag
 Sn3 S1 Sn3 90.8(2) . 1_565 ?
 Sn3 S1 Sn3 90.8(2) . 1_455 ?
 Sn3 S1 Sn3 90.8(2) 1_565 1_455 ?
 S1 Sn3 S1 90.8(2) 7_755 7_655 ?
 S1 Sn3 S1 90.8(2) 1_655 1_545 ?
 S1 Sn3 S1 89.2(2) 1_545 7_655 ?
 S1 Sn3 S1 180.000(1) 1_655 7_655 ?
 S1 Sn3 S1 180.0 7_765 1_545 ?
 S1 Sn3 S1 89.2(2) 7_755 1_655 ?
 S1 Sn3 S1 90.8(2) . 1_545 ?
 S1 Sn3 S1 90.8(2) . 1_655 ?
 S1 Sn3 S1 90.8(2) 7_765 7_655 ?
 S1 Sn3 S1 90.8(2) 7_755 7_765 ?
 S1 Sn3 S1 89.2(2) . 7_655 ?
 S1 Sn3 S1 89.2(2) . 7_765 ?
 S1 Sn3 S1 180.0 7_755 . ?
 S1 Sn3 S1 89.2(2) 1_655 7_765 ?
 S1 Sn3 S1 89.2(2) 7_755 1_545 ?

_iucr_refine_instructions_details
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TITL SnS2_maaling_1_0ms in P-3m1 #164
REM reset to P-3m1 #164
CELL 0.56086 3.639 3.639 5.7853 90 90 120
ZERR 1 0.0003 0.0003 0.0019 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
REM <olex2.extras>
REM <HklSrc "%.\\SnS2_maaling_1_0ms.hkl">
REM </olex2.extras>
 
WGHT    0.036700    0.075000
EXTI    0.852529
FVAR       0.71300
S1    1    0.666667    0.333333    0.251274    10.16667    0.00963
SN3   2    1.000000    0.000000    0.000000    10.08333    0.00783
HKLF 4
 
REM  SnS2_maaling_1_0ms in P-3m1 #164
REM R1 =  0.0210 for     44 Fo > 4sig(Fo)  and  0.0210 for all     44 data
REM      5 parameters refined using      0 restraints
 
END  
     
WGHT      0.0367      0.0750 
REM Highest difference peak  1.621,  deepest hole -0.437,  1-sigma level  0.175
Q1    1   1.0000  0.0000 -0.2505  10.16667  0.05    1.62
Q2    1   1.0000  0.0000  0.5000  10.08333  0.05    0.64
Q3    1   0.6667  0.3333 -0.0436  10.16667  0.05    0.29
Q4    1   0.8583  0.1417  0.2743  10.50000  0.05    0.22
Q5    1   1.2070 -0.2070  0.0224  10.50000  0.05    0.19
Q6    1   1.0000 -0.4163  0.0000  10.50000  0.05    0.19
Q7    1   0.2538  0.5076  0.1998  10.50000  0.05    0.14
Q8    1   1.1387  0.2773  0.3473  10.50000  0.05    0.12
Q9    1   1.0000  0.5000  0.5000  10.25000  0.05    0.10
Q10   1   1.1418  0.0709 -0.0680  10.50000  0.05    0.09
Q11   1   0.6667  0.3333  0.5500  10.16667  0.05    0.07
Q12   1   0.7716  0.2284  0.2312  10.50000  0.05    0.01

REM The information below was added by Olex2.
REM
REM R1 = 0.0210 for 44 Fo > 4sig(Fo) and 0.0210 for all 851 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 1.62, deepest hole -0.44
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0210
REM R1_gt = 0.0210
REM wR_ref = 0.0502
REM GOOF = 1.257
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 851
REM Reflections_gt = 44
REM Parameters = n/a
REM Hole = -0.44
REM Peak = 1.62
REM Flack = n/a
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