#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:26:25 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1091 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100043.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Raman Open Database (ROD),
# http://solsa.crystallography.net/rod/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8100043
loop_
_publ_author_name
'Bacon, G. E.'
'Titterton, D. H.'
_publ_section_title
;
 Neutron-diffraction studies of CuSO4*5(H2O) and CuSO4*5(D2O)
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              330
_journal_page_last               341
_journal_paper_doi               10.1524/zkri.1975.141.5-6.330
_journal_volume                  141
_journal_year                    1975
_chemical_compound_source        R050354
_chemical_formula_sum            'Cu H10 O9 S'
_chemical_name_mineral           Chalcanthite
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.27
_cell_angle_beta                 107.43
_cell_angle_gamma                102.67
_cell_formula_units_Z            2
_cell_length_a                   6.141
_cell_length_b                   10.736
_cell_length_c                   5.986
_cell_volume                     366.361
_exptl_crystal_density_diffrn    2.263
_cod_original_formula_sum        'Cu S O9 H10'
_cod_database_code               9008253
_raman_determination_method      experimental
_raman_measurement_device.location 'Arizona University'
_raman_measurement_device.company 'Thermo Scientific'
_raman_measurement_device.model  'Nicolet Almega XR'
_raman_measurement_device.optics_type microscope
_raman_measurement_device.microscope_system dispersive
_raman_measurement_device.microscope_objective_magnification 50
_raman_measurement_device.microscope_numerical_aperture 0.5
_raman_measurement_device.excitation_laser_type helium-neon
_raman_measurement_device.excitation_laser_wavelength 780
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 12
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1
_raman_measurement_device.diffraction_grating 400
_raman_measurement.environment   Air
_raman_measurement.environment_details
;
 The sample was measured in air.
;
_raman_measurement.temperature   300
_raman_measurement.pressure      100
_raman_measurement.background_subtraction no
_raman_measurement.background_subtraction_details
;
 No background subtraction method was applied.
;
_raman_measurement.baseline_correction no
_raman_measurement.baseline_correction_details
;
 No baseline correction method was applied.
;
_raman_measurement.integration_time 10
_rod_data_source.file            R050354.rod
_rod_data_source.block           3500000
_rod_database.code               8100043
loop_
_raman_complementary.id
_raman_complementary.method
1 XRD
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 neon_lamp
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 9008253 COD http://www.crystallography.net/cod/9008253.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
111.8081 0.0000000E+00
112.2902 1.5575000E-02
112.7723 0.4380150
113.2544 0.8366760
113.7366 1.087509
114.2187 1.257427
114.7008 1.262274
115.1829 1.211716
115.6650 1.234650
116.1471 1.377523
116.6293 1.536432
117.1114 1.413267
117.5935 0.6577050
118.0756 0.2835370
118.5577 0.7779670
119.0398 1.855215
119.5220 2.833529
120.0041 3.388605
120.4862 3.650126
120.9683 3.964586
121.4504 4.348969
121.9325 4.750643
122.4147 5.110903
122.8968 5.422253
123.3789 5.778015
123.8610 6.433508
124.3431 7.093973
124.8252 7.389399
125.3074 7.078287
125.7895 6.513021
126.2716 6.421659
126.7537 7.139635
127.2358 7.751997
127.7179 7.977648
128.2001 7.943693
128.6822 7.808943
129.1643 7.663240
129.6464 7.505587
130.1285 7.339834
130.6106 7.096899
131.0928 6.913284
131.5749 6.872757
132.0570 6.927628
132.5391 6.964895
133.0212 6.877068
133.5033 6.632242
133.9855 6.489889
134.4676 6.509233
134.9497 6.549278
135.4318 6.593248
135.9139 6.632780
136.3960 6.693317
136.8782 6.649500
137.3603 6.007771
137.8424 5.641417
138.3245 6.145688
138.8066 7.160320
139.2887 7.787064
139.7709 7.561914
140.2530 6.868138
140.7351 6.253902
141.2172 5.821497
141.6993 5.578556
142.1814 5.626230
142.6636 5.922846
143.1457 6.118813
143.6278 5.867782
144.1099 5.516102
144.5920 5.425230
145.0741 5.597258
145.5563 5.771463
146.0384 5.657000
146.5205 5.210855
147.0026 4.785467
147.4847 4.377275
147.9668 4.063571
148.4490 3.905608
148.9311 3.932207
149.4132 4.082500
149.8953 4.308676
150.3774 4.742864
150.8595 4.971041
151.3417 4.960375
151.8238 4.789734
152.3059 4.470760
152.7880 3.998332
153.2701 3.444834
153.7522 3.060237
154.2344 3.213782
154.7165 3.126653
155.1986 2.547077
155.6807 1.781927
156.1628 1.198521
156.6449 0.9914970
157.1271 1.092037
157.6092 1.240319
158.0913 1.601929
158.5734 1.828609
159.0555 1.824162
159.5376 1.609081
160.0198 1.189069
160.5019 0.4617350
160.9840 0.4027390
161.4661 0.8239710
161.9482 0.5779430
162.4303 0.1485800
162.9125 0.2780670
163.3946 0.7014510
163.8767 0.8631400
164.3588 0.4140350
164.8409 0.3512110
165.3230 0.9467540
165.8052 1.308006
166.2873 1.440978
166.7694 1.297065
167.2515 0.8092240
167.7336 0.2861270
168.2157 0.2913410
168.6979 0.7771390
169.1800 0.9448660
169.6621 0.6219520
170.1442 6.2710000E-03
170.6263 0.3560920
171.1084 0.2943780
171.5906 0.1405910
172.0727 9.2030004E-02
172.5548 0.3192010
173.0369 0.4096850
173.5190 0.2540280
174.0011 0.1048010
174.4833 0.3019930
174.9654 0.1741970
175.4475 3.1390000E-02
175.9296 4.6859998E-02
176.4117 9.2583001E-02
176.8938 0.1888800
177.3760 0.4137870
177.8581 0.7752660
178.3402 0.9460080
178.8223 0.6854820
179.3044 0.4904940
179.7865 0.5778790
180.2687 0.8965380
180.7508 1.272901
181.2329 1.583113
181.7150 1.829432
182.1971 1.830189
182.6792 1.245670
183.1614 0.7306150
183.6435 0.7893050
184.1256 1.389215
184.6077 1.976884
185.0898 2.021453
185.5719 1.476640
186.0540 1.131359
186.5362 1.183965
187.0183 1.336877
187.5004 1.273298
187.9825 0.9472190
188.4646 0.6401660
188.9467 0.6518470
189.4289 0.9137450
189.9110 1.165890
190.3931 1.448727
190.8752 1.658855
191.3573 1.573941
191.8394 1.071898
192.3216 0.5743170
192.8037 0.3554590
193.2858 0.3744390
193.7679 0.5934230
194.2500 1.229787
194.7321 2.077528
195.2143 2.413036
195.6964 1.861625
196.1785 1.351225
196.6606 1.521639
197.1427 2.116601
197.6248 2.568503
198.1070 2.410816
198.5891 1.722561
199.0712 1.314991
199.5533 1.426937
200.0354 1.579986
200.5175 1.590425
200.9997 1.494587
201.4818 1.391902
201.9639 1.344104
202.4460 1.349188
202.9281 1.468507
203.4102 1.889096
203.8924 2.257912
204.3745 2.459661
204.8566 2.516576
205.3387 2.510255
205.8208 2.517545
206.3029 2.551518
206.7851 2.468746
207.2672 2.111552
207.7493 1.797041
208.2314 1.660433
208.7135 1.687155
209.1956 1.804593
209.6778 1.978187
210.1599 2.251186
210.6420 2.178773
211.1241 1.375126
211.6062 0.6309120
212.0883 0.3477470
212.5705 0.5258260
213.0526 0.9625120
213.5347 1.542561
214.0168 2.294258
214.4989 2.693971
214.9810 2.613564
215.4632 2.321651
215.9453 1.869381
216.4274 1.298929
216.9095 0.8629590
217.3916 0.8200860
217.8737 1.185805
218.3559 1.443807
218.8380 1.531624
219.3201 1.501456
219.8022 1.398299
220.2843 1.234246
220.7664 1.082118
221.2486 0.9525320
221.7307 0.8627660
222.2128 0.8974400
222.6949 1.185636
223.1770 1.495512
223.6591 1.534691
224.1413 1.271729
224.6234 1.035913
225.1055 1.137483
225.5876 1.446486
226.0697 1.725949
226.5518 1.856063
227.0340 1.911908
227.5161 2.008531
227.9982 2.145653
228.4803 2.259246
228.9624 2.396719
229.4445 2.510680
229.9267 2.511705
230.4088 2.302518
230.8909 1.993848
231.3730 1.813090
231.8551 1.794672
232.3372 1.773713
232.8194 1.694304
233.3015 1.594340
233.7836 1.503197
234.2657 1.420392
234.7478 1.371609
235.2299 1.396138
235.7121 1.442103
236.1942 1.682750
236.6763 2.390896
237.1584 3.197243
237.6405 3.704037
238.1227 3.727158
238.6048 3.415587
239.0869 3.114812
239.5690 2.688863
240.0511 2.537523
240.5332 2.911615
241.0154 3.467614
241.4975 3.866870
241.9796 3.964943
242.4617 3.866945
242.9438 3.820723
243.4259 3.773220
243.9081 3.878148
244.3902 4.294676
244.8723 4.787543
245.3544 5.148561
245.8365 5.295717
246.3186 5.265848
246.8007 5.133735
247.2829 4.718000
247.7650 4.475968
248.2471 4.452769
248.7292 4.583612
249.2113 4.848409
249.6934 5.229457
250.1756 5.653245
250.6577 5.977040
251.1398 6.088956
251.6219 6.266604
252.1040 6.636809
252.5861 7.002332
253.0683 7.132713
253.5504 6.976467
254.0325 6.731906
254.5146 6.740582
254.9967 7.256321
255.4788 7.555634
255.9610 7.334676
256.4431 7.071974
256.9252 7.235889
257.4073 7.925224
257.8894 8.825803
258.3716 9.530846
258.8537 9.983648
259.3358 10.33818
259.8179 10.50758
260.3000 10.61805
260.7821 10.77445
261.2643 10.99691
261.7464 11.22897
262.2285 11.39063
262.7106 11.44735
263.1927 11.67295
263.6748 12.22199
264.1570 12.84535
264.6391 13.32806
265.1212 13.66783
265.6033 13.97994
266.0854 14.38285
266.5675 14.87204
267.0497 15.20856
267.5318 15.15606
268.0139 15.11950
268.4960 15.51620
268.9781 16.34162
269.4602 17.10979
269.9424 17.39992
270.4245 17.28856
270.9066 17.40946
271.3887 18.06688
271.8708 18.73927
272.3529 18.95625
272.8351 18.75199
273.3172 18.58456
273.7993 18.74908
274.2814 19.16005
274.7635 19.49867
275.2456 19.83652
275.7278 20.07614
276.2099 20.09513
276.6920 19.91658
277.1741 19.67083
277.6562 19.35035
278.1383 19.03715
278.6204 18.91605
279.1025 19.12290
279.5847 19.22615
280.0668 18.88416
280.5489 18.15842
281.0310 17.40298
281.5131 16.71438
281.9952 16.10550
282.4774 15.60161
282.9595 15.22482
283.4416 14.75803
283.9237 13.93157
284.4058 12.88205
284.8879 12.21937
285.3701 12.31267
285.8522 12.53860
286.3343 12.22987
286.8164 11.41467
287.2985 10.51326
287.7806 9.700248
288.2628 8.935127
288.7449 8.189714
289.2270 7.426782
289.7091 6.765276
290.1912 6.314429
290.6733 6.041305
291.1555 5.825608
291.6376 5.631528
292.1197 5.439618
292.6018 5.200213
293.0839 4.908536
293.5660 4.533741
294.0482 3.923539
294.5303 3.254607
295.0124 2.873647
295.4945 3.115704
295.9766 3.621743
296.4587 3.700365
296.9409 3.225045
297.4230 2.757257
297.9051 2.658694
298.3872 2.712438
298.8693 2.677316
299.3514 2.488167
299.8336 2.181568
300.3157 1.720379
300.7978 1.026110
301.2799 0.5764290
301.7620 0.8396700
302.2441 1.314830
302.7263 1.577162
303.2084 1.541076
303.6905 1.349329
304.1726 1.071212
304.6547 0.6972970
305.1368 0.4897790
305.6190 0.6311960
306.1011 0.8795220
306.5832 1.113035
307.0653 1.327246
307.5474 1.478280
308.0295 1.538837
308.5117 1.511638
308.9938 1.403204
309.4759 1.102831
309.9580 0.7603560
310.4401 0.5020030
310.9222 0.3299070
311.4044 0.2424540
311.8865 0.2865390
312.3686 0.4059880
312.8507 0.5437600
313.3328 0.7492820
313.8149 0.9245760
314.2971 1.083851
314.7792 1.177614
315.2613 1.086535
315.7434 0.6275780
316.2255 3.4396999E-02
316.7076 0.1274070
317.1898 0.3213730
317.6719 0.6993320
318.1540 0.5104150
318.6361 0.1661220
319.1182 0.1763780
319.6003 0.7935270
320.0825 1.525935
320.5646 1.664916
321.0467 1.121260
321.5288 0.5497780
322.0109 4.3226000E-02
322.4930 0.3195570
322.9752 0.4363850
323.4573 0.3202240
323.9394 0.1523650
324.4215 1.2741000E-02
324.9036 9.8566003E-02
325.3857 0.2157840
325.8679 0.3866960
326.3500 0.5167760
326.8321 0.5280020
327.3142 0.4334870
327.7963 0.3196790
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328.7606 0.1014460
329.2427 0.1377730
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331.1711 0.8855480
331.6533 0.7280420
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338.4029 0.3038890
338.8850 9.2202999E-02
339.3671 0.3144520
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340.3314 0.2457770
340.8135 1.4781000E-02
341.2956 0.4024220
341.7777 0.7060990
342.2598 0.9141060
342.7419 0.9813580
343.2241 0.8285380
343.7062 0.4963890
344.1883 0.1889980
344.6704 0.1143260
345.1525 0.3077530
345.6346 2.2296000E-02
346.1168 0.9619790
346.5989 1.773233
347.0810 1.524201
347.5631 0.6808650
348.0452 1.8734001E-02
348.5273 0.2118140
349.0095 0.2275760
349.4916 0.2742820
349.9737 0.3547290
350.4558 0.3222710
350.9379 8.0540003E-03
351.4200 0.4010920
351.9022 0.5924630
352.3843 0.4887500
352.8664 0.3418800
353.3485 0.3369310
353.8306 0.4326400
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356.2412 0.4446730
356.7233 0.6064040
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357.6876 9.2885002E-02
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359.6160 1.004662
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366.3657 0.4369520
366.8478 0.4772370
367.3299 7.5356998E-02
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368.2941 0.8309440
368.7762 4.3297999E-02
369.2584 0.4413390
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371.6689 0.2767310
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373.1153 1.561121
373.5974 1.503881
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374.5616 1.139503
375.0438 0.9606860
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376.9722 1.484576
377.4543 0.8748760
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381.7934 0.5976990
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382.7576 3.4774002E-02
383.2397 4.2534001E-02
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384.6861 0.7373070
385.1682 0.6539300
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386.1324 0.8819260
386.6146 0.9849860
387.0967 0.7602580
387.5788 0.3992980
388.0609 0.1310480
388.5430 5.3715002E-02
389.0251 0.1216560
389.5073 0.2580980
389.9894 0.5207580
390.4715 0.6820570
390.9536 0.7138050
391.4357 0.7653440
391.9178 0.9638760
392.4000 1.252790
392.8821 1.418234
393.3642 1.188260
393.8463 0.5437840
394.3284 0.1335300
394.8105 3.4719999E-03
395.2927 7.6503001E-02
395.7748 0.5191010
396.2569 1.123210
396.7390 1.555250
397.2211 1.631123
397.7032 1.494145
398.1854 1.433692
398.6675 1.469673
399.1496 1.551610
399.6317 1.698054
400.1138 1.861940
400.5959 2.008502
401.0780 2.131675
401.5602 2.249633
402.0423 2.416880
402.5244 2.607310
403.0065 2.611470
403.4886 2.255294
403.9707 1.997968
404.4529 2.297317
404.9350 2.954988
405.4171 3.405759
405.8992 3.189984
406.3813 2.721643
406.8634 2.717960
407.3456 3.221994
407.8277 3.786271
408.3098 4.296468
408.7919 4.710082
409.2740 4.912179
409.7561 4.832060
410.2383 4.694451
410.7204 4.629827
411.2025 4.614861
411.6846 4.584054
412.1667 4.524063
412.6488 4.431758
413.1310 4.251916
413.6131 3.984229
414.0952 3.881866
414.5773 4.057478
415.0594 4.368556
415.5415 4.736928
416.0237 5.143001
416.5058 5.479138
416.9879 5.652367
417.4700 5.676535
417.9521 5.632569
418.4342 5.442525
418.9164 5.289682
419.3985 5.179244
419.8806 5.149198
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