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comparison test-data/1564889.cif @ 0:edf7f8ccf4af draft

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planemo upload for repository https://github.com/MaterialsGalaxy/larch-tools/tree/main/larch_feff commit 5be486890442dedfb327289d597e1c8110240735
author muon-spectroscopy-computational-project
date Tue, 14 Nov 2023 15:35:09 +0000
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1 #------------------------------------------------------------------------------
2 #$Date: 2021-10-09 01:09:41 +0300 (Sat, 09 Oct 2021) $
3 #$Revision: 269866 $
4 #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564889.cif $
5 #------------------------------------------------------------------------------
6 #
7 # This file is available in the Crystallography Open Database (COD),
8 # http://www.crystallography.net/
9 #
10 # All data on this site have been placed in the public domain by the
11 # contributors.
12 #
13 data_1564889
14 loop_
15 _publ_author_name
16 'Ma, KeYuan'
17 'Lef\`evre, Robin'
18 'Li, Qingtian'
19 'Lago, Jorge'
20 'Blacque, Olivier'
21 'Yang, Wanli'
22 'von Rohr, Fabian O.'
23 _publ_section_title
24 ;
25 Synthetic control over polymorph formation in the d-band semiconductor
26 system FeS2
27 ;
28 _journal_name_full 'Chemical Science'
29 _journal_paper_doi 10.1039/D1SC03026D
30 _journal_year 2021
31 _chemical_formula_moiety 'Fe S2'
32 _chemical_formula_sum 'Fe S2'
33 _chemical_formula_weight 119.97
34 _chemical_name_systematic Marcasite
35 _space_group_crystal_system orthorhombic
36 _space_group_IT_number 58
37 _space_group_name_Hall '-P 2 2n'
38 _space_group_name_H-M_alt 'P n n m'
39 _atom_sites_solution_primary dual
40 _audit_creation_date 2018-05-07
41 _audit_creation_method
42 ;
43 Olex2 1.2
44 (compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
45 ;
46 _audit_update_record
47 ;
48 2021-02-24 deposited with the CCDC. 2021-09-20 downloaded from the CCDC.
49 ;
50 _cell_angle_alpha 90
51 _cell_angle_beta 90
52 _cell_angle_gamma 90
53 _cell_formula_units_Z 2
54 _cell_length_a 4.4474(4)
55 _cell_length_b 5.4287(4)
56 _cell_length_c 3.3852(3)
57 _cell_measurement_reflns_used 884
58 _cell_measurement_temperature 160(1)
59 _cell_measurement_theta_max 32.6
60 _cell_measurement_theta_min 5.9
61 _cell_volume 81.731(12)
62 _computing_cell_refinement 'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
63 _computing_data_collection 'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
64 _computing_data_reduction 'CrysAlisPro 1.171.39.13a (Rigaku OD, 2015)'
65 _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
66 _computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
67 _computing_structure_refinement 'ShelXL (Sheldrick, 2015b)'
68 _computing_structure_solution 'ShelXT (Sheldrick, 2015a)'
69 _diffrn_ambient_environment N~2~
70 _diffrn_ambient_temperature 160(1)
71 _diffrn_detector 'CCD plate'
72 _diffrn_detector_type 'Pilatus 200K'
73 _diffrn_measured_fraction_theta_full 0.978
74 _diffrn_measured_fraction_theta_max 0.982
75 _diffrn_measurement_details
76 ;
77 List of Runs (angles in degrees, time in seconds):
78
79 # Type Start End Width t~exp~ \w \q \k \f Frames
80 #--------------------------------------------------------------------------
81 1 \w -27.00 22.00 0.50 0.40 -- -10.35 -99.00-120.00 98
82 2 \w -20.00 67.00 0.50 0.40 -- -10.35 38.00 150.00 174
83 3 \w -23.00 64.00 0.50 0.40 -- -10.35 51.00 61.00 174
84 4 \w -68.00 18.00 0.50 0.40 -- 9.10 -38.00 -60.00 172
85 5 \w -27.00 20.00 0.50 0.40 -- -10.35 -99.00 120.00 94
86 6 \w -20.00 69.00 0.50 0.40 -- -10.35 19.00-120.00 178
87 ;
88 _diffrn_measurement_device 'four-circle diffractometer'
89 _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, Pilatus 200K'
90 _diffrn_measurement_method '\w scans'
91 _diffrn_orient_matrix_type
92 'CrysAlisPro convention (1999,Acta A55,543-557)'
93 _diffrn_orient_matrix_UB_11 0.0324086000
94 _diffrn_orient_matrix_UB_12 0.1195180000
95 _diffrn_orient_matrix_UB_13 -0.1285090000
96 _diffrn_orient_matrix_UB_21 -0.1184482000
97 _diffrn_orient_matrix_UB_22 0.0643839000
98 _diffrn_orient_matrix_UB_23 0.0259992000
99 _diffrn_orient_matrix_UB_31 0.0446231000
100 _diffrn_orient_matrix_UB_32 0.0840167000
101 _diffrn_orient_matrix_UB_33 0.1631699000
102 _diffrn_radiation_monochromator mirror
103 _diffrn_radiation_probe x-ray
104 _diffrn_radiation_type MoK\a
105 _diffrn_radiation_wavelength 0.71073
106 _diffrn_reflns_av_R_equivalents 0.0582
107 _diffrn_reflns_av_unetI/netI 0.0244
108 _diffrn_reflns_Laue_measured_fraction_full 0.978
109 _diffrn_reflns_Laue_measured_fraction_max 0.982
110 _diffrn_reflns_limit_h_max 5
111 _diffrn_reflns_limit_h_min -5
112 _diffrn_reflns_limit_k_max 7
113 _diffrn_reflns_limit_k_min -7
114 _diffrn_reflns_limit_l_max 4
115 _diffrn_reflns_limit_l_min -4
116 _diffrn_reflns_number 979
117 _diffrn_reflns_point_group_measured_fraction_full 0.978
118 _diffrn_reflns_point_group_measured_fraction_max 0.982
119 _diffrn_reflns_theta_full 25.242
120 _diffrn_reflns_theta_max 27.866
121 _diffrn_reflns_theta_min 5.929
122 _diffrn_source 'micro-focus sealed X-ray tube'
123 _diffrn_source_type 'PhotonJet (Mo) X-ray Source'
124 _exptl_absorpt_coefficient_mu 11.144
125 _exptl_absorpt_correction_T_max 0.883
126 _exptl_absorpt_correction_T_min 0.505
127 _exptl_absorpt_correction_type analytical
128 _exptl_absorpt_process_details
129 ;
130 CrysAlisPro 1.171.39.13a (Rigaku Oxford Diffraction, 2015)
131 Analytical numeric absorption correction using a multifaceted crystal
132 model based on expressions derived by R.C. Clark & J.S. Reid.
133 (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
134 Empirical absorption correction using spherical harmonics,
135 implemented in SCALE3 ABSPACK scaling algorithm.
136 ;
137 _exptl_crystal_colour black
138 _exptl_crystal_density_diffrn 4.875
139 _exptl_crystal_description plate
140 _exptl_crystal_F_000 116
141 _exptl_crystal_recrystallization_method 'Hydrothermal method'
142 _exptl_crystal_size_max 0.09
143 _exptl_crystal_size_mid 0.06
144 _exptl_crystal_size_min 0.015
145 _refine_diff_density_max 1.840
146 _refine_diff_density_min -0.930
147 _refine_diff_density_rms 0.256
148 _refine_ls_extinction_coef 0.26(3)
149 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
150 _refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick, 2018)'
151 _refine_ls_goodness_of_fit_ref 1.187
152 _refine_ls_hydrogen_treatment undef
153 _refine_ls_matrix_type full
154 _refine_ls_number_parameters 12
155 _refine_ls_number_reflns 112
156 _refine_ls_number_restraints 0
157 _refine_ls_restrained_S_all 1.187
158 _refine_ls_R_factor_all 0.0266
159 _refine_ls_R_factor_gt 0.0253
160 _refine_ls_shift/su_max 0.000
161 _refine_ls_shift/su_mean 0.000
162 _refine_ls_structure_factor_coef Fsqd
163 _refine_ls_weighting_details
164 'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.2064P] where P=(Fo^2^+2Fc^2^)/3'
165 _refine_ls_weighting_scheme calc
166 _refine_ls_wR_factor_gt 0.0631
167 _refine_ls_wR_factor_ref 0.0638
168 _reflns_Friedel_coverage 0.000
169 _reflns_number_gt 105
170 _reflns_number_total 112
171 _reflns_threshold_expression 'I > 2\s(I)'
172 _cod_data_source_file d1sc03026d2.cif
173 _cod_data_source_block kma0205
174 _cod_database_code 1564889
175 _shelx_shelxl_version_number 2018/3
176 _shelx_space_group_comment
177 ;
178 The symmetry employed for this shelxl refinement is uniquely defined
179 by the following loop, which should always be used as a source of
180 symmetry information in preference to the above space-group names.
181 They are only intended as comments.
182 ;
183 _shelx_estimated_absorpt_t_max 0.851
184 _shelx_estimated_absorpt_t_min 0.434
185 _shelx_res_file
186 ;
187 TITL exp_202_a.res in Pnnm
188 new.res
189 created by SHELXL-2018/3 at 13:53:49 on 04-May-2018
190 CELL 0.71073 4.4474 5.4287 3.3852 90 90 90
191 ZERR 2 0.0004 0.0004 0.0003 0 0 0
192 LATT 1
193 SYMM -X,-Y,+Z
194 SYMM 0.5+X,0.5-Y,0.5-Z
195 SYMM 0.5-X,0.5+Y,0.5-Z
196 SFAC Fe S
197 UNIT 2 4
198
199 L.S. 8 0 0
200 PLAN 20
201 SIZE 0.015 0.06 0.09
202 TEMP -113.1(10)
203 list 4
204 fmap 2 53
205 acta
206 SHEL 100 0.76
207 OMIT 0 2 0
208 OMIT 0 6 0
209 REM <olex2.extras>
210 REM <HklSrc "%.\\new.hkl">
211 REM </olex2.extras>
212
213 WGHT 0.035000 0.206400
214 EXTI 0.256184
215 FVAR 3.97198
216 FE1 1 0.000000 0.000000 0.000000 10.25000 0.00313 0.00347 =
217 0.00316 0.00000 0.00000 0.00016
218 S1 2 0.199942 0.378036 0.000000 10.50000 0.00320 0.00358 =
219 0.00371 0.00000 0.00000 -0.00005
220 HKLF 4
221
222
223
224
225 REM exp_202_a.res in Pnnm
226 REM wR2 = 0.0638, GooF = S = 1.187, Restrained GooF = 1.187 for all data
227 REM R1 = 0.0253 for 105 Fo > 4sig(Fo) and 0.0266 for all 112 data
228 REM 12 parameters refined using 0 restraints
229
230 END
231
232 WGHT 0.0350 0.2067
233
234 REM Highest difference peak 1.840, deepest hole -0.930, 1-sigma level 0.256
235 Q1 1 0.0000 0.5000 0.0000 10.25000 0.05 1.84
236 Q2 1 0.1984 0.1378 0.0000 10.50000 0.05 0.88
237 Q3 1 0.5044 0.2392 0.0000 10.50000 0.05 0.72
238 Q4 1 0.1940 0.5020 -0.2098 11.00000 0.05 0.62
239 Q5 1 0.1599 0.0184 -0.1776 11.00000 0.05 0.50
240 Q6 1 0.3043 0.3555 0.1036 11.00000 0.05 0.49
241 Q7 1 -0.0565 0.3615 0.2794 11.00000 0.05 0.49
242 Q8 1 0.2838 0.3744 0.0000 10.50000 0.05 0.47
243 Q9 1 0.0217 -0.1391 0.2335 11.00000 0.05 0.45
244 Q10 1 0.3072 0.6251 0.0000 10.50000 0.05 0.39
245 Q11 1 0.2041 0.2445 -0.3244 11.00000 0.05 0.35
246 Q12 1 0.0920 0.3079 -0.0913 11.00000 0.05 0.33
247 Q13 1 0.3464 -0.1021 0.0000 10.50000 0.05 0.19
248 Q14 1 -0.1475 0.2088 0.0000 10.50000 0.05 0.15
249 Q15 1 0.0000 0.5000 -0.5000 10.25000 0.05 0.08
250 ;
251 _shelx_res_checksum 62083
252 _shelx_hkl_file
253 ;
254 0 1 0 17.0301 12.9717 2
255 0 -1 0 45.0595 14.3535 1
256 0 1 0 6.46844 12.1951 4
257 0 2 0 30086.5 1004.65 2
258 0 -2 0 32428.3 984.332 1
259 0 2 0 33217.3 1057.85 4
260 0 3 0-20.9750 29.4424 4
261 0 -3 0 20.7081 19.3787 2
262 0 3 0-7.84892 17.0683 2
263 0 -3 0 18.1788 18.6354 1
264 0 4 0 96.0775 46.6685 2
265 0 -4 0 276.886 64.5917 2
266 0 4 0 229.978 78.8027 4
267 0 5 0 13.2447 28.8058 2
268 0 -5 0 21.7186 27.2720 2
269 0 6 0 6670.26 513.546 4
270 0 -6 0 5551.85 377.050 2
271 0 -6 0 6882.98 398.390 1
272 0 -7 0 29.3964 26.1091 2
273 0 7 0 25.9238 46.0354 4
274 1 0 0 5.27845 26.5087 6
275 1 0 0 28.3142 12.9559 5
276 -1 0 0-18.4258 19.6300 3
277 1 1 0 13831.6 497.581 4
278 1 1 0 14403.4 460.638 6
279 -1 1 0 14627.1 509.241 3
280 -1 -1 0 13266.3 489.873 3
281 -1 1 0 12715.0 515.296 2
282 1 2 0 22028.4 768.741 4
283 1 2 0 21041.9 698.262 6
284 -1 2 0 21416.8 700.904 1
285 -1 -2 0 21147.8 735.527 2
286 -1 2 0 20222.8 740.778 2
287 -1 3 0 22104.3 755.814 1
288 -1 -3 0 22251.8 801.655 2
289 1 -3 0 20157.4 799.426 2
290 -1 3 0 21483.6 808.397 2
291 1 -4 0 66.5103 41.7666 2
292 1 4 0 98.6837 53.1105 4
293 -1 4 0 10.7615 27.0452 2
294 -1 -4 0 46.0221 32.7047 2
295 -1 -5 0 11857.6 563.785 1
296 -1 5 0 13392.0 636.767 2
297 -1 5 0 11944.3 679.240 4
298 1 5 0 13193.7 698.321 4
299 -1 -5 0 12200.4 570.047 2
300 1 -5 0 11450.1 596.453 2
301 1 6 0 7770.63 558.499 4
302 -1 -6 0 7981.93 458.300 2
303 -1 -6 0 8070.28 467.891 1
304 1 -6 0 7420.70 475.152 2
305 -1 6 0 7510.89 563.739 4
306 -1 6 0 8613.13 522.354 2
307 1 7 0 2503.68 321.796 4
308 -1 7 0 3008.20 360.388 4
309 -1 -7 0 2682.13 258.956 2
310 1 -7 0 2085.93 251.744 2
311 2 0 0 263.004 43.7167 5
312 -2 0 0 292.531 64.7408 6
313 -2 0 0 274.712 61.5587 3
314 2 0 0 211.899 75.7143 6
315 -2 -1 0 4624.58 270.337 3
316 -2 -1 0 4469.77 186.024 5
317 -2 -1 0 4321.39 232.411 6
318 2 1 0 4715.70 300.169 4
319 -2 1 0 4090.67 259.033 3
320 2 1 0 4063.31 242.831 6
321 -2 2 0 15937.5 691.382 2
322 2 2 0 15498.6 583.557 6
323 2 2 0 15253.2 662.643 4
324 -2 -2 0 17258.6 669.491 3
325 -2 -3 0 2810.93 236.314 2
326 2 3 0 3556.45 280.331 4
327 -2 -3 0 2936.57 254.429 3
328 -2 3 0 3283.70 268.348 2
329 2 3 0 3269.53 215.591 6
330 -2 3 0 2939.36 200.904 1
331 2 -3 0 3262.82 285.719 3
332 2 4 0 32020.8 1281.44 4
333 -2 4 0 33698.2 1267.78 2
334 -2 4 0 33309.2 1153.01 1
335 2 -4 0 36730.9 1383.19 3
336 2 4 0 34598.1 1175.05 6
337 -2 -4 0 31914.6 1265.48 4
338 -2 -4 0 33161.5 1224.34 2
339 -2 -5 0 1265.52 189.705 4
340 2 -5 0 1488.55 231.284 3
341 2 5 0 1429.07 210.473 4
342 -2 5 0 1270.10 186.494 2
343 -2 5 0 1436.57 154.405 1
344 -2 -5 0 1169.89 163.578 2
345 2 5 0 1512.07 174.552 6
346 2 -6 0 6833.58 557.108 3
347 -2 -6 0 6605.65 445.363 1
348 -2 6 0 6067.15 508.289 4
349 2 6 0 6631.33 513.479 4
350 -2 -6 0 6596.59 427.815 2
351 2 7 0 1658.75 261.441 4
352 -2 -7 0 1319.64 186.321 2
353 2 -7 0 1483.81 266.556 3
354 -2 7 0 1566.61 261.424 4
355 -3 0 0-33.4977 39.6523 6
356 -3 0 0-11.3209 24.6205 3
357 -3 0 0-12.5102 27.2065 4
358 3 0 0 6.40271 17.9777 5
359 3 -1 0 31641.6 1054.40 5
360 3 -1 0 30011.4 1133.39 3
361 -3 1 0 31013.9 1134.44 3
362 -3 -1 0 31482.9 1064.33 6
363 -3 -1 0 29531.1 1114.82 3
364 3 1 0 30177.5 1159.30 6
365 3 1 0 27842.1 1112.76 3
366 -3 1 0 31881.3 1271.86 6
367 -3 2 0 5090.48 355.561 3
368 3 -2 0 4779.33 314.671 5
369 3 2 0 4876.08 372.364 4
370 -3 -2 0 5466.81 352.541 3
371 -3 2 0 5398.36 386.129 2
372 -3 -2 0 4966.01 274.802 6
373 -3 2 0 4540.97 425.369 6
374 3 2 0 4857.91 314.167 6
375 -3 -2 0 5357.85 211.227 5
376 3 -2 0 5490.38 378.786 3
377 -3 -3 0 1616.04 198.573 3
378 3 3 0 1348.64 198.408 4
379 -3 3 0 1314.08 188.804 2
380 3 -3 0 1408.73 201.787 3
381 -3 -3 0 1500.41 103.197 5
382 3 3 0 1374.31 153.429 6
383 -3 -3 0 2126.57 238.532 4
384 -3 3 0 1423.03 152.833 1
385 -3 4 0 10.2296 22.2695 1
386 3 4 0 77.8294 44.1553 6
387 -3 -4 0 51.1821 47.9072 2
388 3 4 0 40.5131 56.8773 4
389 -3 4 0 140.170 62.2281 2
390 -3 -4 0 54.7234 39.6806 4
391 3 -4 0 20.4100 44.3954 3
392 -3 5 0 416.667 87.5688 1
393 -3 -5 0 186.186 77.0538 2
394 3 -5 0 273.721 112.938 3
395 3 5 0 366.173 125.510 4
396 -3 -6 0 2234.95 251.570 2
397 3 6 0 2544.79 328.998 4
398 3 -6 0 2235.97 326.143 3
399 -4 0 0 17384.6 793.778 3
400 -4 0 0 14822.3 777.347 4
401 4 0 0 16314.0 782.671 3
402 -4 0 0 17465.1 780.647 6
403 4 0 0 16960.8 646.954 5
404 -4 -1 0 5549.98 398.003 3
405 4 1 0 5120.28 393.959 3
406 -4 1 0 5421.96 449.501 6
407 -4 1 0 5357.74 422.683 4
408 4 -1 0 5837.29 421.314 3
409 -4 -1 0 5607.74 346.938 6
410 4 -1 0 5809.45 357.330 5
411 -4 1 0 5317.13 399.809 3
412 -4 2 0 8926.64 626.026 6
413 -4 2 0 8289.33 521.990 3
414 -4 -2 0 8134.51 410.734 6
415 4 -2 0 8764.96 552.309 3
416 -4 2 0 6921.84 505.419 2
417 -4 -2 0 6972.24 476.586 3
418 4 2 0 6924.42 482.699 6
419 4 -2 0 8431.79 479.238 5
420 -4 3 0 4276.52 459.869 6
421 4 -3 0 5137.42 385.445 5
422 4 -3 0 5958.30 468.954 3
423 4 3 0 4826.02 432.403 4
424 4 -4 0 2061.56 292.388 3
425 -4 4 0 2307.93 364.624 6
426 4 4 0 2977.57 360.062 4
427 -4 4 0 2110.28 214.898 1
428 4 -5 0 2872.97 369.041 3
429 -4 -5 0 3045.07 333.656 2
430 4 5 0 2608.83 359.542 4
431 -4 -6 0 3341.53 339.803 2
432 4 6 0 4228.72 469.483 4
433 5 0 0 20.1832 35.8404 3
434 5 -1 0 124.204 68.8484 3
435 5 1 0 123.593 77.6619 3
436 -5 -1 0 196.276 71.6920 6
437 -5 1 0 68.5895 64.2778 6
438 -5 -2 0 11.6388 29.2261 6
439 -5 2 0-27.1020 48.1214 6
440 5 -2 0-23.4162 50.9212 3
441 -5 3 0 14009.1 911.086 6
442 5 -3 0 15387.4 894.174 3
443 5 -4 0 57.5963 51.1869 3
444 -5 4 0 209.508 107.410 6
445 6 0 0 7605.75 587.876 3
446 -6 0 0 7247.76 507.785 6
447 -6 -1 0 2844.64 271.474 6
448 -6 1 0 2744.56 334.998 6
449 6 -1 0 2872.17 352.734 3
450 6 1 0 2983.80 352.336 3
451 6 -2 0 3816.51 423.168 3
452 -6 2 0 3960.36 442.709 6
453 0 0 -1 11.9504 15.8177 2
454 0 0 1 6.04434 8.05364 4
455 0 0 -1-4.48441 16.8927 1
456 0 -1 1 1017.03 98.9301 6
457 0 1 -1 888.318 52.1433 4
458 0 1 -1 1080.90 59.0405 2
459 0 1 1 1021.87 94.7487 5
460 0 1 -1 1281.86 117.297 1
461 0 -1 -1 970.024 69.0688 1
462 0 1 -1 1011.75 97.5107 6
463 0 -2 -1-17.8859 21.1722 5
464 0 2 1 26.3310 26.9927 2
465 0 2 -1 33.2690 19.7912 4
466 0 2 -1-18.0551 27.7632 6
467 0 3 1 37951.3 1327.93 2
468 0 3 -1 38520.8 1138.29 2
469 0 -3 -1 37543.2 1095.87 1
470 0 3 -1 36682.3 1244.27 4
471 0 -3 -1 37393.2 1258.41 5
472 0 -4 -1 101.727 51.1659 5
473 0 -4 -1 9.99874 12.5538 1
474 0 4 -1-5.53452 15.5378 2
475 0 4 1 62.7496 44.0406 4
476 0 -4 1-12.7931 22.7149 1
477 0 -4 -1-13.0901 23.2423 2
478 0 4 1 28.2571 39.6643 2
479 0 -5 -1 27673.0 1081.97 5
480 0 5 -1 28098.2 1107.76 4
481 0 5 1 28137.9 1156.91 2
482 0 5 1 26574.1 1178.01 4
483 0 -5 -1 26664.2 1096.51 2
484 0 -5 1 27945.5 1102.93 1
485 0 -5 -1 26739.6 855.958 1
486 0 6 -1-18.3452 32.5732 4
487 0 6 1 23.9125 42.4581 4
488 0 -6 -1 34.2792 43.0378 2
489 0 -7 -1 366.751 106.035 2
490 0 -7 1 327.960 97.4855 1
491 0 7 -1 281.688 98.5169 4
492 0 7 1 389.375 139.976 4
493 1 0 1 34327.4 1172.72 3
494 -1 0 -1 34899.5 1186.24 4
495 1 0 -1 41919.8 1164.71 3
496 1 0 1 36657.9 1263.80 6
497 1 0 1 33037.8 1194.83 4
498 -1 0 -1 36683.4 1158.81 3
499 -1 0 1 38638.0 1180.71 2
500 1 0 -1 43707.9 1211.08 2
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1486 -1 -2 4 5668.18 522.225 5
1487 -1 3 4 6806.94 542.049 5
1488 1 3 4 6490.09 421.512 4
1489 -1 3 4 6433.80 415.197 4
1490 -1 -3 -4 6441.80 557.142 2
1491 -1 3 -4 6090.15 467.184 6
1492 1 -3 -4 6377.44 526.031 2
1493 -1 -3 4 7045.97 559.964 1
1494 1 4 4 53.2862 38.7052 4
1495 -1 -4 -4 183.226 93.9461 2
1496 -1 4 4 212.786 77.1603 4
1497 -1 -4 4 55.3532 49.2040 1
1498 1 -4 -4 139.814 78.5418 2
1499 2 0 4 19.9929 35.5108 5
1500 -2 0 4 54.1169 67.9501 5
1501 -2 0 -4 39.0335 42.4513 2
1502 -2 0 4 50.6465 51.9268 1
1503 -2 0 -4 27.4615 59.7249 6
1504 2 -1 -4 1224.55 194.640 2
1505 -2 -1 4 1086.46 215.024 5
1506 -2 1 4 1288.07 242.823 5
1507 -2 1 4 1192.91 173.432 1
1508 -2 -1 -4 911.164 188.064 2
1509 -2 1 -4 1313.57 247.775 6
1510 -2 -1 -4 1266.84 236.478 6
1511 -2 -1 4 902.956 171.640 1
1512 2 -2 -4 3333.45 360.121 2
1513 -2 2 4 4008.48 428.501 5
1514 2 2 4 3972.24 331.200 4
1515 -2 -2 -4 3882.41 422.736 2
1516 -2 -2 4 4547.72 411.874 1
1517 -2 2 -4 3606.52 398.569 6
1518 2 -3 -4 1494.94 250.763 2
1519 -2 -3 4 1182.53 234.334 5
1520 2 3 4 1100.89 178.784 4
1521 -2 -3 -4 1231.91 249.977 2
1522 -2 -3 4 1261.24 224.312 1
1523 -2 3 -4 1232.25 213.248 6
1524 -3 0 -4 44.3090 39.3607 2
1525 -3 0 4 56.8950 41.2643 1
1526 -3 -1 4 11888.9 793.034 5
1527 -3 -1 4 11127.8 694.215 1
1528 -3 -1 -4 11556.3 764.862 2
1529 -3 1 -4 12371.3 874.620 6
1530 -3 -1 -4 11308.0 813.683 6
1531 -3 -2 4 2030.09 305.414 5
1532 -3 2 4 1814.92 285.868 5
1533 -3 -2 4 2016.64 281.721 1
1534 -3 -2 -4 2021.50 322.023 2
1535 -3 2 -4 2179.97 329.481 6
1536 0 0 0 0.00 0.00 0
1537 ;
1538 _shelx_hkl_checksum 82444
1539 _olex2_submission_special_instructions 'No special instructions were received'
1540 _oxdiff_exptl_absorpt_empirical_details
1541 ;
1542 Empirical correction (ABSPACK) includes:
1543 - Absorption correction using spherical harmonics
1544 - Frame scaling
1545 - Detector area scaling
1546 ;
1547 _oxdiff_exptl_absorpt_empirical_full_max 1.455
1548 _oxdiff_exptl_absorpt_empirical_full_min 0.766
1549 loop_
1550 _space_group_symop_operation_xyz
1551 'x, y, z'
1552 '-x, -y, z'
1553 'x+1/2, -y+1/2, -z+1/2'
1554 '-x+1/2, y+1/2, -z+1/2'
1555 '-x, -y, -z'
1556 'x, y, -z'
1557 '-x-1/2, y-1/2, z-1/2'
1558 'x-1/2, -y-1/2, z-1/2'
1559 loop_
1560 _atom_site_label
1561 _atom_site_type_symbol
1562 _atom_site_fract_x
1563 _atom_site_fract_y
1564 _atom_site_fract_z
1565 _atom_site_U_iso_or_equiv
1566 _atom_site_adp_type
1567 _atom_site_occupancy
1568 _atom_site_site_symmetry_order
1569 _atom_site_calc_flag
1570 _atom_site_refinement_flags_posn
1571 _atom_site_refinement_flags_adp
1572 _atom_site_refinement_flags_occupancy
1573 _atom_site_disorder_assembly
1574 _atom_site_disorder_group
1575 Fe1 Fe 0.000000 0.000000 0.000000 0.0033(5) Uani 1 4 d S T P . .
1576 S1 S 0.1999(3) 0.37804(19) 0.000000 0.0035(5) Uani 1 2 d S T P . .
1577 loop_
1578 _atom_site_aniso_label
1579 _atom_site_aniso_U_11
1580 _atom_site_aniso_U_22
1581 _atom_site_aniso_U_33
1582 _atom_site_aniso_U_23
1583 _atom_site_aniso_U_13
1584 _atom_site_aniso_U_12
1585 Fe1 0.0031(7) 0.0035(6) 0.0032(7) 0.000 0.000 0.0002(3)
1586 S1 0.0032(7) 0.0036(7) 0.0037(7) 0.000 0.000 -0.0001(4)
1587 loop_
1588 _atom_type_symbol
1589 _atom_type_description
1590 _atom_type_scat_dispersion_real
1591 _atom_type_scat_dispersion_imag
1592 _atom_type_scat_source
1593 Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
1594 S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
1595 loop_
1596 _exptl_crystal_face_index_h
1597 _exptl_crystal_face_index_k
1598 _exptl_crystal_face_index_l
1599 _exptl_crystal_face_perp_dist
1600 -5 1 -3 0.0031
1601 -1 5 -1 0.0272
1602 1 -5 1 0.0272
1603 5 -1 0 0.0289
1604 6 1 3 0.0089
1605 -2 1 5 0.0316
1606 3 5 -1 0.0263
1607 -4 -5 -2 0.0255
1608 5 -1 3 0.0101
1609 loop_
1610 _geom_angle_atom_site_label_1
1611 _geom_angle_atom_site_label_2
1612 _geom_angle_atom_site_label_3
1613 _geom_angle
1614 _geom_angle_site_symmetry_1
1615 _geom_angle_site_symmetry_3
1616 _geom_angle_publ_flag
1617 S1 Fe1 S1 180.0 5 . ?
1618 S1 Fe1 S1 91.957(18) . 7_655 ?
1619 S1 Fe1 S1 91.956(18) 5 3_454 ?
1620 S1 Fe1 S1 88.043(18) . 3_454 ?
1621 S1 Fe1 S1 82.70(4) 3_454 7_655 ?
1622 S1 Fe1 S1 88.043(18) . 3_455 ?
1623 S1 Fe1 S1 82.70(4) 7_656 3_455 ?
1624 S1 Fe1 S1 97.30(4) 3_454 3_455 ?
1625 S1 Fe1 S1 180.0 7_656 3_454 ?
1626 S1 Fe1 S1 91.957(18) . 7_656 ?
1627 S1 Fe1 S1 97.30(4) 7_656 7_655 ?
1628 S1 Fe1 S1 91.957(18) 5 3_455 ?
1629 S1 Fe1 S1 180.0 3_455 7_655 ?
1630 S1 Fe1 S1 88.044(18) 5 7_656 ?
1631 S1 Fe1 S1 88.043(18) 5 7_655 ?
1632 Fe1 S1 Fe1 97.30(4) 3 3_554 ?
1633 Fe1 S1 Fe1 120.31(3) . 3_554 ?
1634 Fe1 S1 Fe1 120.31(3) . 3 ?
1635 S1 S1 Fe1 107.42(5) 5_565 3_554 ?
1636 S1 S1 Fe1 107.42(5) 5_565 3 ?
1637 S1 S1 Fe1 103.24(7) 5_565 . ?
1638 loop_
1639 _geom_bond_atom_site_label_1
1640 _geom_bond_atom_site_label_2
1641 _geom_bond_distance
1642 _geom_bond_site_symmetry_2
1643 _geom_bond_publ_flag
1644 Fe1 S1 2.2366(11) 5 ?
1645 Fe1 S1 2.2548(8) 7_655 ?
1646 Fe1 S1 2.2548(8) 7_656 ?
1647 Fe1 S1 2.2366(11) . ?
1648 Fe1 S1 2.2548(8) 3_455 ?
1649 Fe1 S1 2.2548(8) 3_454 ?
1650 S1 S1 2.217(2) 5_565 ?