#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:16:41 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1053 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100038.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_8100038
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        R060018
_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
_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 other
_raman_measurement_device.excitation_laser_wavelength 532
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 4
_raman_measurement_device.power_on_sample 15
_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            R060018.rod
_rod_data_source.block           3500000
_rod_database.code               8100038
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
110.2803 0.0000000E+00
110.7624 2.728546
111.2446 1.459900
111.7267 0.5140990
112.2088 5.479187
112.6909 12.51947
113.1730 21.24411
113.6551 31.00659
114.1373 41.31546
114.6194 52.28079
115.1015 64.18216
115.5836 76.93607
116.0657 90.37335
116.5478 103.7972
117.0300 117.2357
117.5121 132.2529
117.9942 150.0394
118.4763 169.5780
118.9584 189.4521
119.4405 209.2542
119.9227 229.3959
120.4048 249.7990
120.8869 270.4294
121.3690 291.8884
121.8511 316.0271
122.3332 341.3273
122.8154 364.6077
123.2975 383.4854
123.7796 399.9040
124.2617 416.2346
124.7438 432.9469
125.2259 448.6802
125.7081 462.8492
126.1902 474.5903
126.6723 478.4881
127.1544 474.1543
127.6365 466.1900
128.1186 456.4005
128.6008 444.4563
129.0829 431.9851
129.5650 421.2885
130.0471 412.2989
130.5292 404.4314
131.0113 397.4096
131.4935 391.1412
131.9756 385.2529
132.4577 379.5851
132.9398 374.2404
133.4219 369.6359
133.9040 365.6951
134.3862 362.6046
134.8683 361.1942
135.3504 361.4045
135.8325 360.7354
136.3146 358.1655
136.7967 355.4938
137.2789 355.2817
137.7610 357.3188
138.2431 360.6458
138.7252 363.9017
139.2073 366.4569
139.6894 367.9774
140.1716 367.9977
140.6537 366.1682
141.1358 364.8506
141.6179 363.7245
142.1000 362.1303
142.5821 360.4425
143.0643 358.4642
143.5464 356.8698
144.0285 356.1155
144.5106 356.9633
144.9927 356.6235
145.4748 354.6092
145.9570 351.5055
146.4391 349.1881
146.9212 348.8221
147.4033 347.8174
147.8854 344.9561
148.3675 339.7199
148.8497 333.4482
149.3318 326.1308
149.8139 317.8530
150.2960 308.9323
150.7781 299.8263
151.2602 289.7852
151.7424 278.4947
152.2245 265.7158
152.7066 251.9869
153.1887 236.9797
153.6708 220.9194
154.1529 205.0675
154.6351 189.5121
155.1172 174.0289
155.5993 158.4907
156.0814 141.9548
156.5635 126.0971
157.0456 111.2444
157.5278 97.53088
158.0099 84.35596
158.4920 71.04349
158.9741 58.35495
159.4562 46.90982
159.9383 37.20926
160.4205 28.44162
160.9026 20.37656
161.3847 12.99969
161.8668 6.315186
162.3489 0.1434940
162.8310 5.289581
163.3132 9.720947
163.7953 12.52399
164.2774 14.73318
164.7595 16.88107
165.2416 19.06192
165.7237 20.91650
166.2059 22.49960
166.6880 23.64899
167.1701 24.11163
167.6522 23.53152
168.1343 22.84155
168.6164 21.84750
169.0986 20.51392
169.5807 18.89719
170.0628 16.93469
170.5449 14.78891
171.0270 12.78458
171.5091 11.90631
171.9913 10.84958
172.4734 8.203400
172.9555 3.496246
173.4376 1.906586
173.9197 6.903229
174.4018 11.68011
174.8840 16.71252
175.3661 22.31015
175.8482 28.25830
176.3303 34.25485
176.8124 40.26450
177.2945 46.33533
177.7767 52.51227
178.2588 58.83777
178.7409 65.23709
179.2230 71.34891
179.7051 77.62027
180.1872 84.95407
180.6694 93.93152
181.1515 103.3574
181.6336 111.6011
182.1157 118.7365
182.5978 125.2614
183.0799 131.1918
183.5621 136.8149
184.0442 142.8529
184.5263 149.6636
185.0084 156.7349
185.4905 163.1499
185.9726 168.9200
186.4547 174.9684
186.9369 181.9515
187.4190 189.8382
187.9011 198.3248
188.3832 207.8000
188.8653 217.5478
189.3474 225.7195
189.8296 232.3307
190.3117 238.9761
190.7938 247.2806
191.2759 257.0215
191.7580 266.4066
192.2401 275.1783
192.7223 283.3534
193.2044 291.1355
193.6865 298.6245
194.1686 305.4706
194.6507 311.2154
195.1328 315.8831
195.6150 320.0747
196.0971 323.9981
196.5792 327.4860
197.0613 329.9538
197.5434 331.4059
198.0255 331.7992
198.5077 331.1436
198.9898 329.4514
199.4719 326.4384
199.9540 321.8163
200.4361 315.8379
200.9182 309.6751
201.4004 303.4086
201.8825 296.8421
202.3646 289.8762
202.8467 282.6431
203.3288 274.5088
203.8109 265.1486
204.2931 254.7021
204.7752 244.1503
205.2573 233.2698
205.7394 222.8180
206.2215 213.7848
206.7036 206.5636
207.1858 199.1227
207.6679 190.8598
208.1500 181.8522
208.6321 173.2690
209.1142 165.0797
209.5963 157.3658
210.0785 150.3181
210.5606 144.1837
211.0427 137.9457
211.5248 131.1484
212.0069 123.8230
212.4890 117.4027
212.9712 112.1255
213.4533 107.3655
213.9354 102.4956
214.4175 97.35663
214.8996 92.42593
215.3817 87.61490
215.8639 82.96356
216.3460 79.31943
216.8281 76.97101
217.3102 75.22766
217.7923 73.51431
218.2744 72.11090
218.7566 69.88449
219.2387 66.18280
219.7208 60.89575
220.2029 57.12900
220.6850 55.00961
221.1671 54.04105
221.6493 53.93188
222.1314 55.21524
222.6135 56.21548
223.0956 56.34363
223.5777 55.55679
224.0598 55.62070
224.5420 56.99420
225.0241 58.80582
225.5062 60.03336
225.9883 59.92969
226.4704 60.86130
226.9525 63.56235
227.4347 68.16632
227.9168 72.32434
228.3989 75.43597
228.8810 78.74805
229.3631 83.53369
229.8452 90.55966
230.3274 97.74255
230.8095 104.6303
231.2916 111.1907
231.7737 118.4259
232.2558 126.6432
232.7379 135.1877
233.2201 143.1753
233.7022 149.8010
234.1843 157.4390
234.6664 166.7852
235.1485 177.7887
235.6306 188.5754
236.1128 199.2949
236.5949 209.7723
237.0770 219.8069
237.5591 228.9594
238.0412 238.5394
238.5233 249.2180
239.0055 261.0315
239.4876 270.6665
239.9697 277.1401
240.4518 282.5968
240.9339 289.0347
241.4160 297.4564
241.8982 304.8761
242.3803 310.7228
242.8624 315.0780
243.3445 318.8379
243.8266 322.1738
244.3087 324.6317
244.7909 325.7292
245.2730 324.9349
245.7551 323.5959
246.2372 321.7512
246.7193 319.4861
247.2014 317.6595
247.6836 316.6026
248.1657 315.5789
248.6478 314.1172
249.1299 311.8191
249.6120 310.2747
250.0941 309.4951
250.5762 309.1488
251.0584 308.0375
251.5405 305.7433
252.0226 303.8781
252.5047 303.6622
252.9868 305.6081
253.4689 308.2291
253.9511 311.5373
254.4332 315.2375
254.9153 317.8891
255.3974 318.7430
255.8795 319.7818
256.3617 322.4533
256.8438 327.7963
257.3259 331.9605
257.8080 334.2812
258.2901 335.2514
258.7722 336.9380
259.2544 339.9789
259.7365 342.6257
260.2186 343.7719
260.7007 342.8177
261.1828 342.3246
261.6649 342.7305
262.1471 343.5971
262.6292 343.4488
263.1113 341.7573
263.5934 340.1184
264.0755 339.3599
264.5576 339.6771
265.0398 340.1459
265.5219 340.7726
266.0040 341.5195
266.4861 342.1852
266.9682 342.5285
267.4503 343.4223
267.9325 345.4614
268.4146 349.0340
268.8967 351.9200
269.3788 353.6289
269.8609 355.1603
270.3430 358.5587
270.8252 364.3041
271.3073 370.3051
271.7894 375.5877
272.2715 380.0596
272.7536 384.8427
273.2357 389.9671
273.7179 395.2829
274.2000 400.6855
274.6821 406.1915
275.1642 411.5890
275.6463 417.1460
276.1284 422.8627
276.6106 426.7565
277.0927 428.7635
277.5748 429.0855
278.0569 427.9815
278.5390 425.4921
279.0211 421.4472
279.5032 415.7590
279.9854 408.5190
280.4675 399.8332
280.9496 389.6255
281.4317 378.2576
281.9138 365.8950
282.3959 352.5143
282.8781 338.9571
283.3602 325.6944
283.8423 312.3189
284.3244 297.1811
284.8065 279.9936
285.2886 262.4098
285.7708 245.6693
286.2529 229.7605
286.7350 214.7099
287.2171 200.6934
287.6992 187.3626
288.1813 173.9852
288.6635 160.4770
289.1456 147.3400
289.6277 134.7742
290.1098 122.7772
290.5919 111.8535
291.0740 102.0207
291.5562 93.15076
292.0383 85.48087
292.5204 78.89163
293.0025 72.43774
293.4846 65.08057
293.9667 57.23590
294.4489 50.39307
294.9310 44.92188
295.4131 40.18321
295.8952 35.49469
296.3773 30.85396
296.8594 26.14655
297.3416 20.63908
297.8237 15.01610
298.3058 11.21440
298.7879 9.560913
299.2700 8.472076
299.7521 5.921173
300.2343 2.367401
300.7164 0.5416260
301.1985 2.185028
301.6806 2.682770
302.1627 1.722641
302.6448 0.8120420
303.1270 3.156693
303.6091 3.576706
304.0912 2.624741
304.5733 1.421844
305.0554 0.9480740
305.5375 0.1786650
306.0197 3.050079
306.5018 8.510208
306.9839 12.38603
307.4660 10.03812
307.9481 4.705460
308.4302 0.9593810
308.9124 0.5102390
309.3945 1.857620
309.8766 4.726868
310.3587 8.754150
310.8408 11.84427
311.3229 12.26224
311.8051 11.34956
312.2872 10.42366
312.7693 9.869324
313.2514 9.235397
313.7335 8.167007
314.2156 6.785751
314.6978 5.447495
315.1799 4.380600
315.6620 3.343689
316.1441 2.203308
316.6262 1.006989
317.1083 0.4561770
317.5905 2.501740
318.0726 4.839539
318.5547 6.988708
319.0368 8.793274
319.5189 10.34897
320.0010 11.55843
320.4832 12.28188
320.9653 13.31511
321.4474 15.27843
321.9295 17.56142
322.4116 19.43994
322.8937 20.20537
323.3759 21.08099
323.8580 22.47993
324.3401 24.43546
324.8222 26.38556
325.3043 28.53249
325.7864 30.49312
326.2686 31.97188
326.7507 32.49530
327.2328 33.02925
327.7149 33.69031
328.1970 34.46906
328.6791 35.28270
329.1613 36.58665
329.6434 37.56293
330.1255 37.78581
330.6076 36.71410
331.0897 35.66409
331.5718 34.64659
332.0540 33.66446
332.5361 32.74806
333.0182 32.16373
333.5003 31.27538
333.9824 29.76282
334.4645 27.30086
334.9467 25.17667
335.4288 23.48846
335.9109 22.08527
336.3930 20.76851
336.8751 19.50925
337.3572 18.38229
337.8394 17.47813
338.3215 16.83180
338.8036 15.80058
339.2857 14.24069
339.7678 12.54079
340.2499 11.13841
340.7321 10.14288
341.2142 8.926529
341.6963 7.199677
342.1784 5.167862
342.6605 3.919220
343.1426 3.574692
343.6248 3.499329
344.1069 3.250061
344.5890 2.837204
345.0711 2.328705
345.5532 1.716507
346.0353 1.047699
346.5175 0.3896480
346.9996 0.2630920
347.4817 0.7653810
347.9638 0.9339600
348.4459 0.8669590
348.9280 0.9430850
349.4102 1.214447
349.8923 1.521790
350.3744 1.598679
350.8565 1.511047
351.3386 1.521896
351.8207 2.010559
352.3029 2.587448
352.7850 2.478958
353.2671 1.666336
353.7492 0.8560180
354.2313 0.7678380
354.7134 1.087753
355.1956 1.269516
355.6777 1.119629
356.1598 0.7598880
356.6419 0.2195130
357.1240 0.4690400
357.6061 1.125763
358.0883 1.605560
358.5704 1.866211
359.0525 1.932785
359.5346 1.762680
360.0167 1.801376
360.4988 2.502106
360.9810 3.577591
361.4631 4.505585
361.9452 5.060974
362.4273 5.366760
362.9094 5.449356
363.3915 5.215363
363.8737 4.901550
364.3558 4.504089
364.8379 4.050018
365.3200 3.844772
365.8021 4.170883
366.2842 4.722443
366.7664 5.344910
367.2485 5.932709
367.7306 5.915009
368.2127 4.713333
368.6948 3.159225
369.1769 1.932755
369.6591 1.628601
370.1412 1.128281
370.6233 0.1071930
371.1054 1.203522
371.5875 1.874344
372.0696 1.291245
372.5518 0.7789920
373.0339 0.9745330
373.5160 2.297455
373.9981 3.114685
374.4802 3.273926
374.9623 3.031235
375.4445 2.805344
375.9266 2.637161
376.4087 2.511490
376.8908 2.541626
377.3729 2.715439
377.8550 2.273331
378.3372 1.047821
378.8193 0.3180240
379.3014 1.138992
379.7835 1.393234
380.2656 1.681671
380.7477 2.142426
381.2299 2.683090
381.7120 2.952316
382.1941 2.933762
382.6762 3.200027
383.1583 4.262848
383.6404 5.956482
384.1226 7.582809
384.6047 9.050415
385.0868 10.52188
385.5689 12.39919
386.0510 14.52246
386.5331 16.31987
387.0153 16.94104
387.4974 17.33705
387.9795 19.23512
388.4616 22.64781
388.9437 25.82468
389.4258 26.95589
389.9080 27.12021
390.3901 27.85197
390.8722 29.95232
391.3543 32.38106
391.8364 34.30354
392.3185 35.87473
392.8007 37.73889
393.2828 40.18079
393.7649 43.04237
394.2470 46.20366
394.7291 49.66467
395.2112 53.36174
395.6934 57.46158
396.1755 61.73936
396.6576 65.85732
397.1397 69.54057
397.6218 73.22462
398.1039 77.00720
398.5861 80.89117
399.0682 84.94521
399.5503 88.96783
400.0324 93.28531
400.5145 98.09851
400.9966 103.6604
401.4788 109.4515
401.9609 115.3981
402.4430 121.5388
402.9251 128.0862
403.4072 135.3762
403.8893 142.5619
404.3714 148.9876
404.8535 154.2145
405.3357 160.7365
405.8178 168.7793
406.2999 177.7618
406.7820 186.8763
407.2641 196.1313
407.7462 205.3581
408.2284 214.5035
408.7105 223.5227
409.1926 233.1810
409.6747 243.5418
410.1568 253.8302
410.6389 262.8149
411.1211 270.9271
411.6032 281.0829
412.0853 294.2534
412.5674 308.6136
413.0495 322.0437
413.5316 334.7631
414.0138 347.3741
414.4959 360.0961
414.9780 373.1715
415.4601 387.0207
415.9422 401.8361
416.4243 416.3398
416.9065 429.3162
417.3886 441.4355
417.8707 453.4312
418.3528 465.9746
418.8349 478.2293
419.3170 489.9474
419.7992 501.1702
420.2813 511.4965
420.7634 520.4021
421.2455 528.8425
421.7276 537.6598
422.2097 547.8751
422.6919 556.5193
423.1740 562.4247
423.6561 566.4473
424.1382 570.0445
424.6203 572.5712
425.1024 575.4606
425.5846 579.4323
426.0667 584.5793
426.5488 588.6689
427.0309 590.4393
427.5130 592.3162
427.9951 596.0715
428.4773 602.6472
428.9594 608.9809
429.4415 614.5764
429.9236 619.9482
430.4057 626.4995
430.8878 634.3776
431.3700 642.8464
431.8521 651.5733
432.3342 660.5772
432.8163 670.2809
433.2984 680.6744
433.7805 691.8233
434.2627 703.9902
434.7448 717.1014
435.2269 730.2690
435.7090 743.0698
436.1911 756.2831
436.6732 771.8632
437.1554 789.5693
437.6375 807.0577
438.1196 822.5695
438.6017 836.8870
439.0838 851.1957
439.5659 865.6585
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