data_sns2_maaling_11_int4_0ms
_audit_creation_date              2015-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_publ_contact_author_address      ?
_publ_contact_author_email        ?
_publ_contact_author_name         ''
_publ_contact_author_phone        ?
_publ_section_references
;
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.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.
;
_chemical_name_common             Tindisulfide
_chemical_name_systematic
;
 ? 
;
_chemical_formula_moiety          '2 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 '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'

_cell_length_a                    3.5343(4)
_cell_length_b                    3.5343(4)
_cell_length_c                    5.068(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 120.00
_cell_volume                      54.82(3)
_cell_formula_units_Z             1
_cell_measurement_reflns_used     457
_cell_measurement_temperature     296(2)
_cell_measurement_theta_max       25.055
_cell_measurement_theta_min       5.257
_exptl_absorpt_coefficient_mu     6.866
_exptl_absorpt_correction_T_max   0.7452
_exptl_absorpt_correction_T_min   0.6568
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0292 after correction.
The Ratio of minimum to maximum transmission is 0.8814.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour             black
_exptl_crystal_density_diffrn     5.537
_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   0.0204
_diffrn_reflns_av_unetI/netI      0.0146
_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             452
_diffrn_reflns_theta_full         25.05
_diffrn_reflns_theta_max          25.05
_diffrn_reflns_theta_min          5.26
_diffrn_ambient_temperature       296.15
_diffrn_detector_area_resol_mean  ?
_diffrn_measured_fraction_theta_full 0.320
_diffrn_measured_fraction_theta_max 0.320
_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                 31
_reflns_number_total              31
_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     'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max          0.878
_refine_diff_density_min          -0.349
_refine_diff_density_rms          0.124
_refine_ls_extinction_coef        ?
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.422
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      4
_refine_ls_number_reflns          31
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0138
_refine_ls_R_factor_gt            0.0138
_refine_ls_restrained_S_all       1.422
_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)+(0.0205P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.0309
_refine_ls_wR_factor_ref          0.0309
_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. 
;
_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
 S01 S 0.3333 0.6667 0.7161(12) 0.0097(4) Uiso 1 d . . 6 S T P
 Sn2 Sn 0.0000 1.0000 1.0000 0.0087(2) Uiso 1 d . . 12 S T P

_geom_special_details
;
 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. 
;
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
 S01 Sn2 2.497(4) . ?
 S01 Sn2 2.497(4) 1_655 ?
 S01 Sn2 2.497(4) 1_545 ?
 Sn2 S01 2.497(4) 7_567 ?
 Sn2 S01 2.497(4) 1_565 ?
 Sn2 S01 2.497(4) 1_455 ?
 Sn2 S01 2.497(4) 7_577 ?
 Sn2 S01 2.497(4) 7_677 ?

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
 Sn2 S01 Sn2 90.11(16) . 1_655 ?
 Sn2 S01 Sn2 90.11(16) . 1_545 ?
 Sn2 S01 Sn2 90.11(16) 1_655 1_545 ?
 S01 Sn2 S01 90.11(16) 7_577 7_567 ?
 S01 Sn2 S01 89.89(17) 1_565 7_677 ?
 S01 Sn2 S01 90.11(16) 7_677 7_567 ?
 S01 Sn2 S01 180.000(1) 1_565 7_567 ?
 S01 Sn2 S01 180.0(2) 1_455 7_677 ?
 S01 Sn2 S01 89.89(16) 7_577 1_565 ?
 S01 Sn2 S01 89.89(17) . 7_677 ?
 S01 Sn2 S01 90.11(16) . 1_565 ?
 S01 Sn2 S01 89.89(17) 1_455 7_567 ?
 S01 Sn2 S01 89.89(16) 7_577 1_455 ?
 S01 Sn2 S01 89.89(16) . 7_567 ?
 S01 Sn2 S01 90.11(16) . 1_455 ?
 S01 Sn2 S01 180.0 7_577 . ?
 S01 Sn2 S01 90.11(16) 1_565 1_455 ?
 S01 Sn2 S01 90.11(16) 7_577 7_677 ?

_iucr_refine_instructions_details
;
TITL sns2_maaling_11_int4_0ms_a.res in P-3m1
REM Old TITL SnS2_maaling_11_int4_0ms in P-3m1 #164
REM SHELXT solution in P-3m1
REM R1 0.262, Rweak 0.352, Alpha 0.056, Orientation as input
REM Formula found by SHELXT: Sn
CELL 0.56086 3.5343 3.5343 5.068 90 90 120
ZERR 1 0.0004 0.0004 0.003 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y,+X,-Z
SYMM -Y+X,-Y,-Z
SYMM -X,-X+Y,-Z
SFAC S Sn
UNIT 2 1
 
L.S. 10 0 0
PLAN  20
TEMP 23
BOND $H
LIST 6
fmap 2 53
ACTA
OMIT -2 5 2
OMIT -1 3 2
OMIT 0 4 2
OMIT 0 3 2
REM <olex2.extras>
REM <HklSrc "%.\\SnS2_maaling_11_int4_0ms.hkl">
REM </olex2.extras>
 
WGHT    0.020500
FVAR       1.69121
S01   1    0.333333    0.666667    0.716114    10.16667    0.00971
SN2   2    0.000000    1.000000    1.000000    10.08333    0.00868
HKLF 4
 
REM  sns2_maaling_11_int4_0ms_a.res in P-3m1
REM R1 =  0.0138 for     31 Fo > 4sig(Fo)  and  0.0138 for all     31 data
REM      4 parameters refined using      0 restraints
 
END  
     
WGHT      0.0206      0.0000 
REM Highest difference peak  0.878,  deepest hole -0.349,  1-sigma level  0.124
Q1    1   0.0000  1.0000  0.5000  10.08333  0.05    0.88
Q2    1   0.6667  0.3333  0.7550  10.16667  0.05    0.46
Q3    1   0.1460  0.2919  0.7497  10.50000  0.05    0.30
Q4    1   0.0000  0.2250  0.5000  10.50000  0.05    0.21
Q5    1  -0.1424  0.5365  0.9953  11.00000  0.05    0.18
Q6    1   0.5033  1.0066  0.7380  10.50000  0.05    0.13
Q7    1   0.0941  0.9059  0.9507  10.50000  0.05    0.11
Q8    1   0.1674  1.3348  1.2470  10.50000  0.05    0.09
Q9    1   0.4180  0.5820  0.5065  10.50000  0.05    0.08

REM The information below was added by Olex2.
REM
REM R1 = 0.0138 for 31 Fo > 4sig(Fo) and 0.0138 for all 456 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.88, deepest hole -0.35
REM Mean Shift 0, Max Shift 0.000.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0138
REM R1_gt = 0.0138
REM wR_ref = 0.0309
REM GOOF = 1.422
REM Shift_max = 0.000
REM Shift_mean = 0
REM Reflections_all = 456
REM Reflections_gt = 31
REM Parameters = n/a
REM Hole = -0.35
REM Peak = 0.88
REM Flack = n/a
;