#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:15:48 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1039 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100035.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_8100035
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
_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            R050354.rod
_rod_data_source.block           3500000
_rod_database.code               8100035
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
112.1203 0.0000000E+00
112.6024 1.077431
113.0845 2.269447
113.5667 8.5525997E-02
114.0488 1.067894
114.5309 0.3371200
115.0130 2.894928
115.4951 7.134201
115.9772 11.87194
116.4594 17.10967
116.9415 23.15860
117.4236 30.21027
117.9057 38.04582
118.3878 46.39565
118.8699 55.15991
119.3521 64.48456
119.8342 74.82382
120.3163 86.28465
120.7984 97.66527
121.2805 108.1881
121.7626 118.1228
122.2448 127.9386
122.7269 138.1572
123.2090 148.2062
123.6911 157.4417
124.1732 165.6865
124.6553 173.5508
125.1375 181.4147
125.6196 189.3128
126.1017 197.3604
126.5838 206.4747
127.0659 215.6503
127.5480 222.8515
128.0302 227.2924
128.5123 230.8360
128.9944 235.7418
129.4765 241.9749
129.9586 249.2220
130.4407 257.7483
130.9229 267.2440
131.4050 276.4277
131.8871 284.5718
132.3692 292.4518
132.8513 302.0485
133.3334 312.7821
133.8156 321.3045
134.2977 326.6435
134.7798 330.4943
135.2619 332.9576
135.7440 334.3654
136.2261 334.4688
136.7083 331.5702
137.1904 325.1676
137.6725 317.5090
138.1546 310.8980
138.6367 305.5956
139.1188 299.7687
139.6010 292.7547
140.0831 284.5826
140.5652 276.3528
141.0473 267.4253
141.5294 259.0973
142.0115 253.4673
142.4937 251.6002
142.9758 249.7247
143.4579 246.6851
143.9400 242.2549
144.4221 237.7076
144.9042 232.5206
145.3864 227.4688
145.8685 224.1191
146.3506 223.7049
146.8327 223.2424
147.3148 221.8136
147.7969 219.3780
148.2791 216.1008
148.7612 211.6715
149.2433 206.4689
149.7254 201.2608
150.2075 196.1658
150.6896 191.0078
151.1718 185.8417
151.6539 181.4022
152.1360 175.8432
152.6181 168.8348
153.1002 160.7054
153.5823 152.4320
154.0645 143.6953
154.5466 135.1541
155.0287 127.0694
155.5108 120.0019
155.9929 112.7442
156.4750 104.6063
156.9572 95.78419
157.4393 87.66116
157.9214 81.20903
158.4035 75.40553
158.8856 69.30548
159.3677 62.92670
159.8499 56.64146
160.3320 50.52832
160.8141 44.76372
161.2962 39.38840
161.7783 35.34421
162.2604 32.07260
162.7426 28.82771
163.2247 25.65457
163.7068 22.70200
164.1889 20.10155
164.6710 17.97495
165.1531 16.05367
165.6353 13.58844
166.1174 11.08495
166.5995 9.235336
167.0816 8.674469
167.5637 8.703812
168.0458 9.068924
168.5280 9.744492
169.0101 10.18347
169.4922 10.37738
169.9743 10.19057
170.4564 10.17259
170.9385 10.72678
171.4207 11.30653
171.9028 11.22058
172.3849 10.43674
172.8670 9.940430
173.3491 11.14897
173.8312 13.17780
174.3134 14.33673
174.7955 12.86121
175.2776 10.53223
175.7597 9.426102
176.2418 9.689117
176.7239 10.72609
177.2061 12.35571
177.6882 14.38136
178.1703 16.23857
178.6524 17.52403
179.1345 18.51961
179.6166 19.87302
180.0988 21.76868
180.5809 23.29813
181.0630 23.15471
181.5451 21.65669
182.0272 20.09409
182.5093 19.33246
182.9915 18.97249
183.4736 17.98129
183.9557 16.17180
184.4378 14.11609
184.9199 12.38391
185.4020 11.01396
185.8842 10.04314
186.3663 9.870895
186.8484 10.19472
187.3305 9.944885
187.8126 9.022003
188.2947 7.551270
188.7769 5.374268
189.2590 2.542419
189.7411 0.1425480
190.2232 1.202545
190.7053 1.569244
191.1874 1.393814
191.6696 0.5582120
192.1517 0.5135500
192.6338 1.016739
193.1159 0.9368440
193.5980 0.7071990
194.0801 0.6473240
194.5623 0.7287450
195.0444 0.4495240
195.5265 0.3408050
196.0086 1.359573
196.4907 1.948975
196.9728 2.057007
197.4550 2.183182
197.9371 2.765137
198.4192 3.817261
198.9013 4.454010
199.3834 4.573959
199.8655 4.265564
200.3477 3.631317
200.8298 2.588120
201.3119 1.599442
201.7940 0.8231200
202.2761 0.2220150
202.7582 0.3676300
203.2404 1.662933
203.7225 3.474365
204.2046 3.872879
204.6867 2.512878
205.1688 0.9230960
205.6509 8.4853999E-02
206.1331 0.1112820
206.6152 7.4738003E-02
207.0973 0.2053680
207.5794 0.5467380
208.0615 0.1746220
208.5436 1.325584
209.0258 2.451187
209.5079 1.889313
209.9900 0.9816890
210.4721 2.498795
210.9542 1.902527
211.4363 8.6852998E-02
211.9185 0.9281850
212.4006 0.1616740
212.8827 0.7515340
213.3648 0.8146290
213.8469 0.3101650
214.3290 1.018196
214.8112 1.042397
215.2933 0.5948100
215.7754 0.4453350
216.2575 0.6695400
216.7396 1.052856
217.2217 1.546509
217.7038 2.320366
218.1860 2.662300
218.6681 2.410263
219.1502 1.707672
219.6323 1.053078
220.1144 0.4180760
220.5965 0.1166530
221.0787 0.4982600
221.5608 0.7071610
222.0429 0.8244780
222.5250 0.8649900
223.0071 0.8172380
223.4892 0.5486830
223.9714 0.3506700
224.4535 0.8308940
224.9356 0.1514050
225.4177 2.508934
225.8998 4.297516
226.3819 4.755821
226.8641 4.291016
227.3462 4.275055
227.8283 4.783363
228.3104 5.623505
228.7925 6.714561
229.2746 8.154030
229.7568 9.650146
230.2389 11.18936
230.7210 12.78837
231.2031 14.44869
231.6852 16.11084
232.1673 17.91634
232.6495 19.94105
233.1316 22.28912
233.6137 24.61358
234.0958 26.82046
234.5779 28.99356
235.0600 31.35040
235.5422 34.00876
236.0243 36.71677
236.5064 39.33855
236.9885 41.68918
237.4706 44.40439
237.9527 47.74784
238.4349 51.35537
238.9170 54.23091
239.3991 55.93159
239.8812 57.55994
240.3633 59.55928
240.8454 61.99185
241.3276 64.69792
241.8097 68.02702
242.2918 71.46722
242.7739 73.77216
243.2560 74.23997
243.7381 74.65790
244.2203 75.71537
244.7024 77.64776
245.1845 79.52787
245.6666 81.13804
246.1487 82.79713
246.6308 85.28286
247.1130 89.38318
247.5951 93.02473
248.0772 95.29530
248.5593 95.72881
249.0414 96.55607
249.5235 97.71304
250.0057 99.31227
250.4878 101.6205
250.9699 104.9173
251.4520 108.4424
251.9341 111.9884
252.4162 115.6244
252.8984 119.0233
253.3805 122.1675
253.8626 125.0788
254.3447 127.6349
254.8268 129.4541
255.3089 131.8185
255.7911 135.1264
256.2732 139.4702
256.7553 143.8335
257.2374 148.0772
257.7195 152.5725
258.2017 158.0313
258.6838 165.4717
259.1659 171.6275
259.6480 174.9815
260.1301 175.2838
260.6122 178.7168
261.0944 186.7101
261.5765 195.9435
262.0586 202.8826
262.5407 206.6790
263.0228 210.8301
263.5049 215.9894
263.9871 222.1318
264.4692 228.4325
264.9513 234.8621
265.4334 241.6062
265.9155 249.1097
266.3976 257.5009
266.8798 265.4804
267.3619 272.6536
267.8440 279.3227
268.3261 286.4933
268.8082 294.1381
269.2903 302.2605
269.7725 310.9436
270.2546 320.2788
270.7367 329.7206
271.2188 339.1819
271.7009 348.5000
272.1830 357.4471
272.6652 365.9808
273.1473 374.2254
273.6294 382.3792
274.1115 390.4773
274.5936 397.9945
275.0757 404.8330
275.5579 411.1418
276.0400 417.4279
276.5221 423.9616
277.0042 429.5414
277.4863 433.6292
277.9684 436.2576
278.4506 436.9206
278.9327 435.4627
279.4148 432.1422
279.8969 427.2564
280.3790 420.6798
280.8611 413.4220
281.3433 406.2499
281.8254 399.0880
282.3075 390.3284
282.7896 379.9035
283.2717 368.1508
283.7538 355.2179
284.2360 341.0675
284.7181 326.3141
285.2002 310.7517
285.6823 294.5662
286.1644 279.4380
286.6465 265.5375
287.1287 252.5773
287.6108 240.5437
288.0929 229.3899
288.5750 218.2707
289.0571 206.7124
289.5392 194.8723
290.0214 183.6446
290.5035 173.0967
290.9856 162.9602
291.4677 152.8204
291.9498 142.7651
292.4319 133.6803
292.9141 126.0847
293.3962 119.4291
293.8783 112.2023
294.3604 104.4160
294.8425 97.11478
295.3246 91.28282
295.8068 86.59720
296.2889 82.16618
296.7710 77.82761
297.2531 73.52645
297.7352 69.11627
298.2173 64.65245
298.6995 60.37508
299.1816 56.26022
299.6637 52.51944
300.1458 49.90033
300.6279 48.86326
301.1100 48.16568
301.5922 46.05307
302.0743 42.85361
302.5564 39.91424
303.0385 38.43684
303.5206 37.61916
304.0027 36.18229
304.4849 33.79868
304.9670 31.35575
305.4491 29.78759
305.9312 28.84344
306.4133 27.94312
306.8954 27.00854
307.3776 25.90139
307.8597 24.33307
308.3418 22.22157
308.8239 20.30334
309.3060 19.22536
309.7881 18.67039
310.2703 18.17453
310.7524 17.48119
311.2345 16.81645
311.7166 16.44659
312.1987 16.35815
312.6808 16.12844
313.1630 15.24725
313.6451 14.18763
314.1272 13.44906
314.6093 13.61518
315.0914 13.77960
315.5735 13.31259
316.0557 12.36949
316.5378 11.77879
317.0199 12.30410
317.5020 13.07697
317.9841 13.43644
318.4662 12.84544
318.9484 12.40321
319.4305 12.75855
319.9126 13.56652
320.3947 13.91953
320.8768 13.01381
321.3589 11.99670
321.8411 11.42915
322.3232 11.48350
322.8053 11.75820
323.2874 12.38220
323.7695 13.14388
324.2516 13.70829
324.7338 13.98828
325.2159 14.09669
325.6980 14.00039
326.1801 13.61630
326.6622 13.40113
327.1443 13.49178
327.6265 13.71803
328.1086 13.91201
328.5907 14.33730
329.0728 14.42719
329.5549 13.95966
330.0370 12.92511
330.5192 12.11316
331.0013 11.71511
331.4834 11.37139
331.9655 10.79497
332.4476 9.602081
332.9297 8.865723
333.4119 8.986061
333.8940 9.668716
334.3761 9.554077
334.8582 8.246040
335.3403 6.777710
335.8224 5.667282
336.3046 5.013916
336.7867 4.398376
337.2688 3.741646
337.7509 3.165649
338.2330 3.004257
338.7151 3.455559
339.1973 3.700470
339.6794 3.329041
340.1615 2.307785
340.6436 1.504089
341.1257 0.9542920
341.6078 0.5605240
342.0899 0.2060170
342.5721 0.1051710
343.0542 0.3314740
343.5363 0.4083480
344.0184 0.3903120
344.5005 0.5566860
344.9826 0.9296340
345.4648 1.313179
345.9469 1.532936
346.4290 1.602585
346.9111 1.601410
347.3932 1.529091
347.8753 1.419281
348.3575 1.273903
348.8396 1.109238
349.3217 1.099869
349.8038 1.387909
350.2859 1.921028
350.7680 2.664337
351.2502 3.701309
351.7323 4.612587
352.2144 4.897507
352.6965 4.656281
353.1786 4.184204
353.6607 3.362610
354.1429 2.514519
354.6250 2.127518
355.1071 2.233856
355.5892 2.350494
356.0713 1.965576
356.5534 1.378471
357.0356 1.035744
357.5177 1.358078
357.9998 1.762405
358.4819 1.838417
358.9640 1.623825
359.4461 1.324059
359.9283 0.7182540
360.4104 0.2491460
360.8925 0.3709180
361.3746 1.692734
361.8567 2.738159
362.3388 2.772942
362.8210 2.086876
363.3031 1.337624
363.7852 0.6212390
364.2673 2.3712000E-02
364.7494 0.5949020
365.2315 1.115334
365.7137 1.477333
366.1958 1.604744
366.6779 1.576614
367.1600 1.488342
367.6421 1.333382
368.1242 1.137245
368.6064 0.9042360
369.0885 0.6336900
369.5706 0.3197100
370.0527 0.2789610
370.5348 0.7355040
371.0169 0.7472230
371.4991 4.4838000E-02
371.9812 0.6713560
372.4633 1.043571
372.9454 1.209572
373.4275 1.322342
373.9096 1.377243
374.3918 1.393539
374.8739 1.359444
375.3560 1.249390
375.8381 1.215904
376.3202 1.273720
376.8023 1.385780
377.2845 1.527809
377.7666 1.722221
378.2487 1.790726
378.7308 1.563667
379.2129 1.129593
379.6950 1.059654
380.1772 1.348808
380.6593 2.030006
381.1414 3.462242
381.6235 5.504555
382.1056 6.960266
382.5877 7.510750
383.0699 7.427727
383.5520 7.083611
384.0341 6.500023
384.5162 5.908966
384.9983 5.089638
385.4804 4.415062
385.9626 4.899734
386.4447 6.818962
386.9268 8.948402
387.4089 9.929436
387.8910 10.16761
388.3731 10.54745
388.8553 11.98428
389.3374 13.42010
389.8195 13.46796
390.3016 12.21568
390.7837 11.34703
391.2658 12.06155
391.7480 13.65436
392.2301 15.41676
392.7122 17.32006
393.1943 19.10740
393.6764 20.74244
394.1585 22.17951
394.6407 23.24203
395.1228 23.34438
395.6049 23.48275
396.0870 24.20517
396.5691 25.73594
397.0512 27.36615
397.5334 28.96423
398.0155 30.56248
398.4976 32.19662
398.9797 34.14342
399.4618 35.86256
399.9439 37.10974
400.4261 37.88735
400.9082 39.00908
401.3903 40.69815
401.8724 42.53983
402.3545 44.16542
402.8366 44.95454
403.3188 46.87379
403.8009 50.55109
404.2830 55.21922
404.7651 58.78023
405.2472 60.72667
405.7293 62.93295
406.2115 66.40411
406.6936 71.16547
407.1757 75.04432
407.6578 77.82649
408.1399 80.25368
408.6220 83.17190
409.1042 86.55722
409.5863 90.21873
410.0684 94.36664
410.5505 98.64779
411.0326 102.1896
411.5147 105.0612
411.9969 108.1440
412.4790 112.0494
412.9611 116.6272
413.4432 121.6800
413.9253 127.4370
414.4074 133.0571
414.8896 137.4577
415.3717 140.9691
415.8538 144.4244
416.3359 147.7770
416.8180 151.5621
417.3001 156.5123
417.7823 162.6721
418.2644 168.5425
418.7465 173.8529
419.2286 178.2035
419.7107 181.2126
420.1928 182.5171
420.6750 183.0753
421.1571 182.8461
421.6392 182.0975
422.1213 181.5383
422.6034 181.5965
423.0855 181.6531
423.5677 181.4823
424.0498 181.0749
424.5319 180.4110
425.0140 179.9098
425.4961 178.9506
425.9782 176.8474
426.4604 172.3636
426.9425 168.5579
427.4246 165.9880
427.9067 164.4869
428.3888 163.1077
428.8709 161.9707
429.3531 160.7861
429.8352 159.1422
430.3173 156.7457
430.7994 155.5412
431.2815 155.7745
431.7636 156.8882
432.2458 158.1506
432.7279 159.5796
433.2100 160.7654
433.6921 161.2821
434.1742 161.4857
434.6563 162.7215
435.1385 165.0204
435.6206 167.7939
436.1027 170.5339
436.5848 173.3575
437.0669 176.6358
437.5490 180.5513
438.0312 184.6861
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