annotate test-data/1564889.cif @ 3:8ee492af5586 draft default tip

planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 4814f53888643f1d3667789050914675fffb7d59

#------------------------------------------------------------------------------
#$Date: 2021-10-09 01:09:41 +0300 (Sat, 09 Oct 2021) $
#$Revision: 269866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564889.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_1564889
loop_
_publ_author_name
'Ma, KeYuan'
'Lef\`evre, Robin'
'Li, Qingtian'
'Lago, Jorge'
'Blacque, Olivier'
'Yang, Wanli'
'von Rohr, Fabian O.'
_publ_section_title
;
 Synthetic control over polymorph formation in the d-band semiconductor
 system FeS2
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03026D
_journal_year                    2021
_chemical_formula_moiety         'Fe S2'
_chemical_formula_sum            'Fe S2'
_chemical_formula_weight         119.97
_chemical_name_systematic        Marcasite
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.4474(4)
_cell_length_b                   5.4287(4)
_cell_length_c                   3.3852(3)
_cell_measurement_reflns_used    884
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      32.6
_cell_measurement_theta_min      5.9
_cell_volume                     81.731(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
#--------------------------------------------------------------------------
  1  \w    -27.00  22.00   0.50    0.40    --  -10.35 -99.00-120.00   98
  2  \w    -20.00  67.00   0.50    0.40    --  -10.35  38.00 150.00  174
  3  \w    -23.00  64.00   0.50    0.40    --  -10.35  51.00  61.00  174
  4  \w    -68.00  18.00   0.50    0.40    --    9.10 -38.00 -60.00  172
  5  \w    -27.00  20.00   0.50    0.40    --  -10.35 -99.00 120.00   94
  6  \w    -20.00  69.00   0.50    0.40    --  -10.35  19.00-120.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0324086000
_diffrn_orient_matrix_UB_12      0.1195180000
_diffrn_orient_matrix_UB_13      -0.1285090000
_diffrn_orient_matrix_UB_21      -0.1184482000
_diffrn_orient_matrix_UB_22      0.0643839000
_diffrn_orient_matrix_UB_23      0.0259992000
_diffrn_orient_matrix_UB_31      0.0446231000
_diffrn_orient_matrix_UB_32      0.0840167000
_diffrn_orient_matrix_UB_33      0.1631699000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            979
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.866
_diffrn_reflns_theta_min         5.929
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.144
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.875
_exptl_crystal_description       plate
_exptl_crystal_F_000             116
_exptl_crystal_recrystallization_method 'Hydrothermal method'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.26(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0350P)^2^+0.2064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0638
_reflns_Friedel_coverage         0.000
_reflns_number_gt                105
_reflns_number_total             112
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc03026d2.cif
_cod_data_source_block           kma0205
_cod_database_code               1564889
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.851
_shelx_estimated_absorpt_t_min   0.434
_shelx_res_file
;
TITL exp_202_a.res in Pnnm
    new.res
    created by SHELXL-2018/3 at 13:53:49 on 04-May-2018
CELL 0.71073 4.4474 5.4287 3.3852 90 90 90
ZERR 2 0.0004 0.0004 0.0003 0 0 0
LATT 1
SYMM -X,-Y,+Z
SYMM 0.5+X,0.5-Y,0.5-Z
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC Fe S
UNIT 2 4

L.S. 8 0 0
PLAN  20
SIZE 0.015 0.06 0.09
TEMP -113.1(10)
list 4
fmap 2 53
acta
SHEL 100 0.76
OMIT 0 2 0
OMIT 0 6 0
REM <olex2.extras>
REM <HklSrc "%.\\new.hkl">
REM </olex2.extras>

WGHT    0.035000    0.206400
EXTI    0.256184
FVAR       3.97198
FE1   1    0.000000    0.000000    0.000000    10.25000    0.00313    0.00347 =
         0.00316    0.00000    0.00000    0.00016
S1    2    0.199942    0.378036    0.000000    10.50000    0.00320    0.00358 =
         0.00371    0.00000    0.00000   -0.00005
HKLF 4




REM  exp_202_a.res in Pnnm
REM wR2 = 0.0638, GooF = S = 1.187, Restrained GooF = 1.187 for all data
REM R1 = 0.0253 for 105 Fo > 4sig(Fo) and 0.0266 for all 112 data
REM 12 parameters refined using 0 restraints

END

WGHT      0.0350      0.2067

REM Highest difference peak  1.840,  deepest hole -0.930,  1-sigma level  0.256
Q1    1   0.0000  0.5000  0.0000  10.25000  0.05    1.84
Q2    1   0.1984  0.1378  0.0000  10.50000  0.05    0.88
Q3    1   0.5044  0.2392  0.0000  10.50000  0.05    0.72
Q4    1   0.1940  0.5020 -0.2098  11.00000  0.05    0.62
Q5    1   0.1599  0.0184 -0.1776  11.00000  0.05    0.50
Q6    1   0.3043  0.3555  0.1036  11.00000  0.05    0.49
Q7    1  -0.0565  0.3615  0.2794  11.00000  0.05    0.49
Q8    1   0.2838  0.3744  0.0000  10.50000  0.05    0.47
Q9    1   0.0217 -0.1391  0.2335  11.00000  0.05    0.45
Q10   1   0.3072  0.6251  0.0000  10.50000  0.05    0.39
Q11   1   0.2041  0.2445 -0.3244  11.00000  0.05    0.35
Q12   1   0.0920  0.3079 -0.0913  11.00000  0.05    0.33
Q13   1   0.3464 -0.1021  0.0000  10.50000  0.05    0.19
Q14   1  -0.1475  0.2088  0.0000  10.50000  0.05    0.15
Q15   1   0.0000  0.5000 -0.5000  10.25000  0.05    0.08
;
_shelx_res_checksum              62083
_shelx_hkl_file
;
   0   1   0 17.0301 12.9717   2
   0  -1   0 45.0595 14.3535   1
   0   1   0 6.46844 12.1951   4
   0   2   0 30086.5 1004.65   2
   0  -2   0 32428.3 984.332   1
   0   2   0 33217.3 1057.85   4
   0   3   0-20.9750 29.4424   4
   0  -3   0 20.7081 19.3787   2
   0   3   0-7.84892 17.0683   2
   0  -3   0 18.1788 18.6354   1
   0   4   0 96.0775 46.6685   2
   0  -4   0 276.886 64.5917   2
   0   4   0 229.978 78.8027   4
   0   5   0 13.2447 28.8058   2
   0  -5   0 21.7186 27.2720   2
   0   6   0 6670.26 513.546   4
   0  -6   0 5551.85 377.050   2
   0  -6   0 6882.98 398.390   1
   0  -7   0 29.3964 26.1091   2
   0   7   0 25.9238 46.0354   4
   1   0   0 5.27845 26.5087   6
   1   0   0 28.3142 12.9559   5
  -1   0   0-18.4258 19.6300   3
   1   1   0 13831.6 497.581   4
   1   1   0 14403.4 460.638   6
  -1   1   0 14627.1 509.241   3
  -1  -1   0 13266.3 489.873   3
  -1   1   0 12715.0 515.296   2
   1   2   0 22028.4 768.741   4
   1   2   0 21041.9 698.262   6
  -1   2   0 21416.8 700.904   1
  -1  -2   0 21147.8 735.527   2
  -1   2   0 20222.8 740.778   2
  -1   3   0 22104.3 755.814   1
  -1  -3   0 22251.8 801.655   2
   1  -3   0 20157.4 799.426   2
  -1   3   0 21483.6 808.397   2
   1  -4   0 66.5103 41.7666   2
   1   4   0 98.6837 53.1105   4
  -1   4   0 10.7615 27.0452   2
  -1  -4   0 46.0221 32.7047   2
  -1  -5   0 11857.6 563.785   1
  -1   5   0 13392.0 636.767   2
  -1   5   0 11944.3 679.240   4
   1   5   0 13193.7 698.321   4
  -1  -5   0 12200.4 570.047   2
   1  -5   0 11450.1 596.453   2
   1   6   0 7770.63 558.499   4
  -1  -6   0 7981.93 458.300   2
  -1  -6   0 8070.28 467.891   1
   1  -6   0 7420.70 475.152   2
  -1   6   0 7510.89 563.739   4
  -1   6   0 8613.13 522.354   2
   1   7   0 2503.68 321.796   4
  -1   7   0 3008.20 360.388   4
  -1  -7   0 2682.13 258.956   2
   1  -7   0 2085.93 251.744   2
   2   0   0 263.004 43.7167   5
  -2   0   0 292.531 64.7408   6
  -2   0   0 274.712 61.5587   3
   2   0   0 211.899 75.7143   6
  -2  -1   0 4624.58 270.337   3
  -2  -1   0 4469.77 186.024   5
  -2  -1   0 4321.39 232.411   6
   2   1   0 4715.70 300.169   4
  -2   1   0 4090.67 259.033   3
   2   1   0 4063.31 242.831   6
  -2   2   0 15937.5 691.382   2
   2   2   0 15498.6 583.557   6
   2   2   0 15253.2 662.643   4
  -2  -2   0 17258.6 669.491   3
  -2  -3   0 2810.93 236.314   2
   2   3   0 3556.45 280.331   4
  -2  -3   0 2936.57 254.429   3
  -2   3   0 3283.70 268.348   2
   2   3   0 3269.53 215.591   6
  -2   3   0 2939.36 200.904   1
   2  -3   0 3262.82 285.719   3
   2   4   0 32020.8 1281.44   4
  -2   4   0 33698.2 1267.78   2
  -2   4   0 33309.2 1153.01   1
   2  -4   0 36730.9 1383.19   3
   2   4   0 34598.1 1175.05   6
  -2  -4   0 31914.6 1265.48   4
  -2  -4   0 33161.5 1224.34   2
  -2  -5   0 1265.52 189.705   4
   2  -5   0 1488.55 231.284   3
   2   5   0 1429.07 210.473   4
  -2   5   0 1270.10 186.494   2
  -2   5   0 1436.57 154.405   1
  -2  -5   0 1169.89 163.578   2
   2   5   0 1512.07 174.552   6
   2  -6   0 6833.58 557.108   3
  -2  -6   0 6605.65 445.363   1
  -2   6   0 6067.15 508.289   4
   2   6   0 6631.33 513.479   4
  -2  -6   0 6596.59 427.815   2
   2   7   0 1658.75 261.441   4
  -2  -7   0 1319.64 186.321   2
   2  -7   0 1483.81 266.556   3
  -2   7   0 1566.61 261.424   4
  -3   0   0-33.4977 39.6523   6
  -3   0   0-11.3209 24.6205   3
  -3   0   0-12.5102 27.2065   4
   3   0   0 6.40271 17.9777   5
   3  -1   0 31641.6 1054.40   5
   3  -1   0 30011.4 1133.39   3
  -3   1   0 31013.9 1134.44   3
  -3  -1   0 31482.9 1064.33   6
  -3  -1   0 29531.1 1114.82   3
   3   1   0 30177.5 1159.30   6
   3   1   0 27842.1 1112.76   3
  -3   1   0 31881.3 1271.86   6
  -3   2   0 5090.48 355.561   3
   3  -2   0 4779.33 314.671   5
   3   2   0 4876.08 372.364   4
  -3  -2   0 5466.81 352.541   3
  -3   2   0 5398.36 386.129   2
  -3  -2   0 4966.01 274.802   6
  -3   2   0 4540.97 425.369   6
   3   2   0 4857.91 314.167   6
  -3  -2   0 5357.85 211.227   5
   3  -2   0 5490.38 378.786   3
  -3  -3   0 1616.04 198.573   3
   3   3   0 1348.64 198.408   4
  -3   3   0 1314.08 188.804   2
   3  -3   0 1408.73 201.787   3
  -3  -3   0 1500.41 103.197   5
   3   3   0 1374.31 153.429   6
  -3  -3   0 2126.57 238.532   4
  -3   3   0 1423.03 152.833   1
  -3   4   0 10.2296 22.2695   1
   3   4   0 77.8294 44.1553   6
  -3  -4   0 51.1821 47.9072   2
   3   4   0 40.5131 56.8773   4
  -3   4   0 140.170 62.2281   2
  -3  -4   0 54.7234 39.6806   4
   3  -4   0 20.4100 44.3954   3
  -3   5   0 416.667 87.5688   1
  -3  -5   0 186.186 77.0538   2
   3  -5   0 273.721 112.938   3
   3   5   0 366.173 125.510   4
  -3  -6   0 2234.95 251.570   2
   3   6   0 2544.79 328.998   4
   3  -6   0 2235.97 326.143   3
  -4   0   0 17384.6 793.778   3
  -4   0   0 14822.3 777.347   4
   4   0   0 16314.0 782.671   3
  -4   0   0 17465.1 780.647   6
   4   0   0 16960.8 646.954   5
  -4  -1   0 5549.98 398.003   3
   4   1   0 5120.28 393.959   3
  -4   1   0 5421.96 449.501   6
  -4   1   0 5357.74 422.683   4
   4  -1   0 5837.29 421.314   3
  -4  -1   0 5607.74 346.938   6
   4  -1   0 5809.45 357.330   5
  -4   1   0 5317.13 399.809   3
  -4   2   0 8926.64 626.026   6
  -4   2   0 8289.33 521.990   3
  -4  -2   0 8134.51 410.734   6
   4  -2   0 8764.96 552.309   3
  -4   2   0 6921.84 505.419   2
  -4  -2   0 6972.24 476.586   3
   4   2   0 6924.42 482.699   6
   4  -2   0 8431.79 479.238   5
  -4   3   0 4276.52 459.869   6
   4  -3   0 5137.42 385.445   5
   4  -3   0 5958.30 468.954   3
   4   3   0 4826.02 432.403   4
   4  -4   0 2061.56 292.388   3
  -4   4   0 2307.93 364.624   6
   4   4   0 2977.57 360.062   4
  -4   4   0 2110.28 214.898   1
   4  -5   0 2872.97 369.041   3
  -4  -5   0 3045.07 333.656   2
   4   5   0 2608.83 359.542   4
  -4  -6   0 3341.53 339.803   2
   4   6   0 4228.72 469.483   4
   5   0   0 20.1832 35.8404   3
   5  -1   0 124.204 68.8484   3
   5   1   0 123.593 77.6619   3
  -5  -1   0 196.276 71.6920   6
  -5   1   0 68.5895 64.2778   6
  -5  -2   0 11.6388 29.2261   6
  -5   2   0-27.1020 48.1214   6
   5  -2   0-23.4162 50.9212   3
  -5   3   0 14009.1 911.086   6
   5  -3   0 15387.4 894.174   3
   5  -4   0 57.5963 51.1869   3
  -5   4   0 209.508 107.410   6
   6   0   0 7605.75 587.876   3
  -6   0   0 7247.76 507.785   6
  -6  -1   0 2844.64 271.474   6
  -6   1   0 2744.56 334.998   6
   6  -1   0 2872.17 352.734   3
   6   1   0 2983.80 352.336   3
   6  -2   0 3816.51 423.168   3
  -6   2   0 3960.36 442.709   6
   0   0  -1 11.9504 15.8177   2
   0   0   1 6.04434 8.05364   4
   0   0  -1-4.48441 16.8927   1
   0  -1   1 1017.03 98.9301   6
   0   1  -1 888.318 52.1433   4
   0   1  -1 1080.90 59.0405   2
   0   1   1 1021.87 94.7487   5
   0   1  -1 1281.86 117.297   1
   0  -1  -1 970.024 69.0688   1
   0   1  -1 1011.75 97.5107   6
   0  -2  -1-17.8859 21.1722   5
   0   2   1 26.3310 26.9927   2
   0   2  -1 33.2690 19.7912   4
   0   2  -1-18.0551 27.7632   6
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   2  -1  -3 19307.3 671.315   3
   2  -1  -3 19378.6 883.665   2
   2   1   3 20182.6 822.273   4
  -2  -1   3 18214.4 855.910   1
  -2  -1   3 19138.7 625.875   4
  -2   1  -3 19031.4 718.811   4
  -2   1  -3 17624.4 834.352   2
  -2  -1  -3 17992.9 811.773   4
  -2  -1  -3 18635.3 960.864   2
  -2   1   3 18896.7 790.324   1
  -2  -1   3 18695.7 726.478   2
  -2   1   3 19622.6 842.266   2
   2  -1   3 18988.2 957.879   6
  -2  -1   3 18311.3 669.990   6
  -2  -1   3 20996.7 724.168   3
  -2   1  -3 19434.2 990.265   6
  -2   1   3 20825.0 797.315   6
  -2  -1  -3 20348.8 867.734   1
  -2  -1  -3 21685.2 1009.55   6
   2  -2  -3 3170.86 325.390   2
   2   2   3 3503.04 257.501   5
  -2   2   3 3343.60 333.300   5
   2   2   3 3789.44 308.195   4
  -2  -2   3 3371.57 324.930   1
  -2   2  -3 3284.41 265.772   2
  -2  -2   3 3343.61 177.420   2
  -2  -2  -3 3718.14 323.133   4
  -2  -2  -3 3544.16 384.329   2
  -2   2   3 3464.95 311.239   2
  -2   2  -3 3542.56 377.974   6
  -2   2   3 3440.56 278.575   6
  -2   2   3 3884.47 248.976   1
  -2  -2   3 3276.39 235.280   3
   2  -2   3 4027.97 283.009   3
  -2  -2  -3 3648.79 289.697   1
  -2  -2   3 3167.38 323.273   5
   2  -3   3 788.827 133.411   3
  -2  -3  -3 623.282 167.339   2
   2   3   3 585.683 125.558   4
  -2   3   3 500.325 117.678   4
  -2  -3  -3 722.668 150.367   4
   2  -3  -3 591.431 149.315   2
   2  -3  -3 774.391 121.064   3
  -2   3  -3 749.609 169.789   6
  -2  -3   3 886.137 129.025   3
   2  -4   3 55.5951 42.7433   3
  -2  -4   3-23.1792 29.1014   1
  -2  -4  -3 80.8051 67.6337   2
   2   4   3-19.2089 41.7713   4
  -2   4   3 77.5849 54.4525   4
   2  -4  -3-25.0587 31.4612   2
  -2   4  -3 23.1810 50.4091   6
   2  -5   3 283.610 86.6400   3
  -2  -5  -3 198.042 94.2346   2
   2   5   3 260.300 98.7812   4
  -2  -5   3 444.193 135.437   1
  -2   5   3 263.017 99.8073   4
   2  -5  -3 366.576 132.648   2
  -2   5  -3 150.711 77.5605   6
  -3   0   3 21.9997 39.0932   5
  -3   0  -3 20.8533 26.2287   2
  -3   0   3 85.9361 40.8100   2
  -3   0   3 48.6902 30.6057   4
  -3   0   3 101.308 32.8784   6
  -3   0  -3 50.0727 54.4664   6
  -3   0   3 43.0771 40.3420   1
  -3  -1   3 2049.78 271.045   5
   3  -1   3 1353.10 173.170   3
   3  -1  -3 1828.98 169.956   3
  -3   1   3 1935.71 200.906   1
  -3  -1  -3 1262.20 235.801   2
  -3  -1   3 1861.42 159.382   4
  -3  -1  -3 1529.49 213.639   4
  -3  -1   3 1754.41 170.921   2
  -3  -1   3 2041.13 198.929   3
  -3   1   3 2017.33 181.529   6
  -3   1  -3 1517.66 270.826   6
  -3  -1  -3 1233.06 232.735   6
  -3  -1   3 1689.09 217.288   1
  -3  -2   3 6806.20 508.885   5
   3   2   3 5207.13 427.256   4
  -3   2   3 6848.93 379.671   1
  -3  -2  -3 4926.39 515.967   2
  -3   2  -3 5012.46 516.825   6
  -3   2   3 7106.29 419.465   6
   3  -2   3 5003.03 397.223   3
   3  -2  -3 6857.27 391.141   3
  -3  -2   3 5193.16 426.959   1
  -3  -3   3 1762.86 248.437   1
   3  -3  -3 1862.91 291.210   2
   3   3   3 1507.27 227.263   4
  -3  -3  -3 1239.43 259.351   2
   3  -3   3 1783.22 228.192   3
  -3   3  -3 1470.85 270.195   6
  -3  -3   3 1697.02 250.014   5
   3  -4  -3 22082.9 1138.23   2
   3   4   3 16140.8 907.207   4
  -3  -4  -3 16912.7 1051.24   2
  -3   4  -3 19562.4 1101.17   6
   3  -4   3 15147.6 809.574   3
  -3  -4   3 20893.9 1015.65   5
  -4   0   3 136.872 70.1652   5
   4   0   3-16.8623 36.6893   3
  -4   0   3 156.982 73.9192   1
  -4   0  -3 117.379 104.213   6
  -4  -1   3 2288.53 302.121   5
   4  -1   3 2714.65 294.491   3
  -4   1   3 1997.78 279.828   5
  -4  -1  -3 2181.89 333.762   2
  -4   1  -3 2435.99 374.045   6
  -4  -1   3 2517.87 307.207   1
  -4   1   3 2618.11 270.527   1
   4  -2   3 6606.96 503.520   3
  -4  -2   3 6280.71 533.234   5
  -4  -2  -3 5983.19 612.862   2
  -4   2  -3 7069.73 663.160   6
  -4  -2  -3 6947.75 587.069   6
  -4  -2   3 5993.60 508.905   1
  -4  -3   3 7230.98 575.401   5
   4   3   3 6331.14 526.440   4
  -4  -3  -3 5672.71 610.604   2
  -4   3  -3 7128.63 673.838   6
   4  -3   3 7036.08 524.219   3
  -4  -3   3 5932.15 519.151   1
   0   0   4 26548.8 1217.24   5
   0   0  -4 24554.7 1007.19   2
   0  -1   4 23.7014 51.5407   5
   0   1   4-26.0330 56.6111   5
   0  -1  -4-16.6688 20.9279   2
   0  -1   4 83.1586 46.6916   6
   0   2   4 6617.24 529.260   5
   0   2   4 5639.65 328.553   4
   0  -2   4 6323.75 487.553   1
   0  -2  -4 5123.94 438.564   2
   0   3   4-21.0683 52.9077   5
   0   3   4 38.2679 27.7490   4
   0  -3  -4 74.7450 62.5659   2
   0  -3   4 49.6500 53.9892   1
   0   4   4 393.499 103.367   4
   0  -4  -4 228.393 101.740   2
   1   0   4 21.8496 38.7949   5
  -1   0   4 25.4706 55.3880   5
  -1   0   4 48.3790 45.2727   1
  -1   0  -4-31.0503 43.5850   2
   1   0  -4 13.3934 29.1250   2
  -1   0  -4 44.1604 48.0153   6
   1   1   4 2644.88 319.435   5
  -1   1   4 2752.98 353.760   5
  -1  -1   4 2640.83 286.221   1
  -1  -1  -4 2299.53 275.108   2
  -1   1  -4 2842.82 330.018   6
   1  -1  -4 2015.37 243.277   2
  -1  -1   4 2293.52 306.006   5
   1   2   4 7454.54 524.125   5
  -1   2   4 7643.49 589.101   5
   1   2   4 7479.97 419.149   4
  -1   2   4 5943.15 346.817   4
  -1  -2  -4 5988.62 497.680   2
  -1   2  -4 7324.33 537.564   6
   1  -2  -4 6455.91 487.877   2
  -1  -2   4 5999.28 490.460   1
  -1  -2   4 5668.18 522.225   5
  -1   3   4 6806.94 542.049   5
   1   3   4 6490.09 421.512   4
  -1   3   4 6433.80 415.197   4
  -1  -3  -4 6441.80 557.142   2
  -1   3  -4 6090.15 467.184   6
   1  -3  -4 6377.44 526.031   2
  -1  -3   4 7045.97 559.964   1
   1   4   4 53.2862 38.7052   4
  -1  -4  -4 183.226 93.9461   2
  -1   4   4 212.786 77.1603   4
  -1  -4   4 55.3532 49.2040   1
   1  -4  -4 139.814 78.5418   2
   2   0   4 19.9929 35.5108   5
  -2   0   4 54.1169 67.9501   5
  -2   0  -4 39.0335 42.4513   2
  -2   0   4 50.6465 51.9268   1
  -2   0  -4 27.4615 59.7249   6
   2  -1  -4 1224.55 194.640   2
  -2  -1   4 1086.46 215.024   5
  -2   1   4 1288.07 242.823   5
  -2   1   4 1192.91 173.432   1
  -2  -1  -4 911.164 188.064   2
  -2   1  -4 1313.57 247.775   6
  -2  -1  -4 1266.84 236.478   6
  -2  -1   4 902.956 171.640   1
   2  -2  -4 3333.45 360.121   2
  -2   2   4 4008.48 428.501   5
   2   2   4 3972.24 331.200   4
  -2  -2  -4 3882.41 422.736   2
  -2  -2   4 4547.72 411.874   1
  -2   2  -4 3606.52 398.569   6
   2  -3  -4 1494.94 250.763   2
  -2  -3   4 1182.53 234.334   5
   2   3   4 1100.89 178.784   4
  -2  -3  -4 1231.91 249.977   2
  -2  -3   4 1261.24 224.312   1
  -2   3  -4 1232.25 213.248   6
  -3   0  -4 44.3090 39.3607   2
  -3   0   4 56.8950 41.2643   1
  -3  -1   4 11888.9 793.034   5
  -3  -1   4 11127.8 694.215   1
  -3  -1  -4 11556.3 764.862   2
  -3   1  -4 12371.3 874.620   6
  -3  -1  -4 11308.0 813.683   6
  -3  -2   4 2030.09 305.414   5
  -3   2   4 1814.92 285.868   5
  -3  -2   4 2016.64 281.721   1
  -3  -2  -4 2021.50 322.023   2
  -3   2  -4 2179.97 329.481   6
   0   0   0    0.00    0.00   0
;
_shelx_hkl_checksum              82444
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.455
_oxdiff_exptl_absorpt_empirical_full_min 0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.000000 0.000000 0.000000 0.0033(5) Uani 1 4 d S T P . .
S1 S 0.1999(3) 0.37804(19) 0.000000 0.0035(5) Uani 1 2 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
Fe1 0.0031(7) 0.0035(6) 0.0032(7) 0.000 0.000 0.0002(3)
S1 0.0032(7) 0.0036(7) 0.0037(7) 0.000 0.000 -0.0001(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 1 -3 0.0031
-1 5 -1 0.0272
1 -5 1 0.0272
5 -1 0 0.0289
6 1 3 0.0089
-2 1 5 0.0316
3 5 -1 0.0263
-4 -5 -2 0.0255
5 -1 3 0.0101
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
S1 Fe1 S1 180.0 5 . ?
S1 Fe1 S1 91.957(18) . 7_655 ?
S1 Fe1 S1 91.956(18) 5 3_454 ?
S1 Fe1 S1 88.043(18) . 3_454 ?
S1 Fe1 S1 82.70(4) 3_454 7_655 ?
S1 Fe1 S1 88.043(18) . 3_455 ?
S1 Fe1 S1 82.70(4) 7_656 3_455 ?
S1 Fe1 S1 97.30(4) 3_454 3_455 ?
S1 Fe1 S1 180.0 7_656 3_454 ?
S1 Fe1 S1 91.957(18) . 7_656 ?
S1 Fe1 S1 97.30(4) 7_656 7_655 ?
S1 Fe1 S1 91.957(18) 5 3_455 ?
S1 Fe1 S1 180.0 3_455 7_655 ?
S1 Fe1 S1 88.044(18) 5 7_656 ?
S1 Fe1 S1 88.043(18) 5 7_655 ?
Fe1 S1 Fe1 97.30(4) 3 3_554 ?
Fe1 S1 Fe1 120.31(3) . 3_554 ?
Fe1 S1 Fe1 120.31(3) . 3 ?
S1 S1 Fe1 107.42(5) 5_565 3_554 ?
S1 S1 Fe1 107.42(5) 5_565 3 ?
S1 S1 Fe1 103.24(7) 5_565 . ?
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
Fe1 S1 2.2366(11) 5 ?
Fe1 S1 2.2548(8) 7_655 ?
Fe1 S1 2.2548(8) 7_656 ?
Fe1 S1 2.2366(11) . ?
Fe1 S1 2.2548(8) 3_455 ?
Fe1 S1 2.2548(8) 3_454 ?
S1 S1 2.217(2) 5_565 ?