#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:27:04 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1101 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100046.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_8100046
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
_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            R060018.rod
_rod_data_source.block           3500000
_rod_database.code               8100046
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
101.7418 0.0000000E+00
102.2239 8.8983998E-02
102.7061 1.610502
103.1882 5.878990
103.6703 8.963587
104.1524 9.017227
104.6345 7.366444
105.1166 6.617599
105.5988 7.060625
106.0809 7.664421
106.5630 7.284807
107.0451 5.680492
107.5272 4.613636
108.0093 5.488544
108.4915 6.967266
108.9736 7.831985
109.4557 7.488327
109.9378 6.443251
110.4199 6.165739
110.9020 7.525326
111.3842 8.425745
111.8663 7.657633
112.3484 6.217140
112.8305 5.581745
113.3126 6.882488
113.7947 10.19374
114.2769 12.97447
114.7590 15.61976
115.2411 17.47202
115.7232 17.72463
116.2053 16.69940
116.6874 15.76795
117.1696 16.38840
117.6517 19.13485
118.1338 21.04810
118.6159 21.44928
119.0980 21.46055
119.5801 22.08985
120.0623 23.56878
120.5444 25.33619
121.0265 26.76173
121.5086 27.92653
121.9907 28.50476
122.4728 28.28241
122.9550 27.38667
123.4371 26.03791
123.9192 23.89191
124.4013 21.83672
124.8834 20.83226
125.3655 20.91554
125.8477 21.54193
126.3298 21.97199
126.8119 22.44517
127.2940 22.37127
127.7761 21.49560
128.2582 20.04659
128.7404 18.67547
129.2225 16.61966
129.7046 13.72139
130.1867 11.32290
130.6688 9.978382
131.1509 9.643940
131.6331 11.28809
132.1152 12.72898
132.5973 13.48645
133.0794 13.21432
133.5615 11.54935
134.0436 10.38910
134.5258 10.43119
135.0079 10.40699
135.4900 10.08405
135.9721 9.582619
136.4542 9.125457
136.9363 9.013436
137.4185 9.031110
137.9006 9.000512
138.3827 9.453884
138.8648 9.597601
139.3469 8.794439
139.8290 7.185676
140.3112 5.658381
140.7933 5.062393
141.2754 5.281269
141.7575 5.047204
142.2396 3.667521
142.7217 2.115970
143.2039 1.526721
143.6860 2.110562
144.1681 3.009750
144.6502 3.562284
145.1323 3.881016
145.6144 4.171650
146.0966 4.575499
146.5787 5.020018
147.0608 5.338150
147.5429 5.777267
148.0250 5.647245
148.5071 3.948926
148.9893 1.300943
149.4714 0.5910300
149.9535 0.2743170
150.4356 4.227156
150.9177 6.522742
151.3998 4.717413
151.8820 3.085832
152.3641 3.863878
152.8462 6.713763
153.3283 9.379958
153.8104 9.035325
154.2925 4.143870
154.7747 0.4692310
155.2568 2.137683
155.7389 3.747635
156.2210 4.128480
156.7031 3.348766
157.1852 1.927264
157.6673 0.6335290
158.1495 0.7123740
158.6316 1.508948
159.1137 1.642642
159.5958 1.327818
160.0779 0.4889490
160.5600 0.8967100
161.0422 2.295745
161.5243 2.388401
162.0064 0.4143420
162.4885 0.9164020
162.9706 0.4032140
163.4527 1.133222
163.9349 2.039744
164.4170 1.567273
164.8991 0.1990100
165.3812 0.6243100
165.8633 0.8658640
166.3454 1.187135
166.8276 2.092190
167.3097 3.491383
167.7918 4.752346
168.2739 5.750493
168.7560 6.360364
169.2381 6.500693
169.7203 6.145464
170.2024 5.362009
170.6845 3.946970
171.1666 1.707412
171.6487 1.5052000E-02
172.1308 0.4947940
172.6130 0.3196860
173.0951 0.3271890
173.5772 1.418386
174.0593 2.760739
174.5414 4.195660
175.0235 6.275879
175.5057 7.159883
175.9878 5.693552
176.4699 3.434552
176.9520 1.747075
177.4341 1.252712
177.9162 1.727524
178.3984 2.519431
178.8805 4.289476
179.3626 5.505025
179.8447 5.275091
180.3268 4.602823
180.8089 4.986256
181.2911 7.356226
181.7732 11.09522
182.2553 12.64481
182.7374 9.068168
183.2195 6.543870
183.7016 7.432722
184.1838 10.14546
184.6659 11.45999
185.1480 9.104736
185.6301 3.693233
186.1122 1.637412
186.5943 5.627378
187.0765 9.391441
187.5586 10.22316
188.0407 8.707435
188.5228 6.988161
189.0049 6.359055
189.4870 6.788289
189.9692 7.479081
190.4513 9.265128
190.9334 10.62236
191.4155 10.14029
191.8976 7.935812
192.3797 5.903442
192.8619 5.439878
193.3440 6.108461
193.8261 6.546816
194.3082 6.481955
194.7903 6.221605
195.2724 5.841410
195.7546 5.216535
196.2367 5.286287
196.7188 7.946743
197.2009 11.46747
197.6830 13.34810
198.1651 11.86091
198.6473 8.994361
199.1294 8.558902
199.6115 11.83032
200.0936 14.32354
200.5757 13.30626
201.0578 10.51415
201.5400 7.931919
202.0221 6.256313
202.5042 5.556607
202.9863 6.293685
203.4684 9.939099
203.9505 12.56599
204.4327 12.80265
204.9148 11.45835
205.3969 9.493950
205.8790 7.238892
206.3611 4.939589
206.8432 3.830937
207.3254 4.667492
207.8075 5.927533
208.2896 7.670194
208.7717 9.448169
209.2538 10.67505
209.7359 10.93966
210.2181 10.34034
210.7002 9.773175
211.1823 9.421550
211.6644 8.907605
212.1465 7.927699
212.6286 6.740211
213.1108 5.704794
213.5929 5.251612
214.0750 5.379225
214.5571 5.003095
215.0392 2.999801
215.5213 1.797172
216.0035 2.496057
216.4856 4.479761
216.9677 6.535805
217.4498 7.925910
217.9319 8.651641
218.4140 8.797857
218.8962 7.701285
219.3783 6.862753
219.8604 7.724365
220.3425 9.515863
220.8246 9.854198
221.3067 6.646883
221.7889 0.7307340
222.2710 2.155024
222.7531 2.9727001E-02
223.2352 2.943582
223.7173 4.652538
224.1994 5.251991
224.6816 5.427887
225.1637 5.560126
225.6458 5.545008
226.1279 5.115805
226.6100 3.519967
227.0921 2.246081
227.5743 2.540259
228.0564 4.266541
228.5385 6.085082
229.0206 7.564798
229.5027 8.441672
229.9848 8.243951
230.4670 6.062532
230.9491 4.105816
231.4312 4.944529
231.9133 8.593382
232.3954 11.03245
232.8775 9.207233
233.3597 5.670696
233.8418 3.647070
234.3239 3.628909
234.8060 4.864642
235.2881 6.995158
235.7702 10.20842
236.2524 12.61048
236.7345 13.07728
237.2166 12.52079
237.6987 11.49268
238.1808 9.996636
238.6629 8.513128
239.1451 7.390945
239.6272 6.464088
240.1093 6.764095
240.5914 10.11835
241.0735 14.11874
241.5556 17.03519
242.0378 18.26689
242.5199 18.39804
243.0020 17.88179
243.4841 16.48857
243.9662 15.30575
244.4483 13.98788
244.9305 13.29386
245.4126 14.39786
245.8947 17.39491
246.3768 20.43172
246.8589 20.42459
247.3410 15.88664
247.8232 12.41971
248.3053 10.51979
248.7874 9.824568
249.2695 10.88438
249.7516 13.47350
250.2337 16.05676
250.7159 16.00430
251.1980 11.39448
251.6801 9.199000
252.1622 11.89114
252.6443 14.91423
253.1264 15.43460
253.6086 13.25254
254.0907 10.23125
254.5728 8.666424
255.0549 9.091009
255.5370 9.691717
256.0191 10.93147
256.5013 11.81001
256.9834 11.23699
257.4655 9.436111
257.9476 7.814123
258.4297 8.033698
258.9118 10.77874
259.3940 12.58075
259.8761 13.73469
260.3582 13.93439
260.8403 12.32506
261.3224 9.360097
261.8045 6.639253
262.2867 5.737802
262.7688 6.976261
263.2509 7.961790
263.7330 8.304417
264.2151 8.798169
264.6972 10.17475
265.1794 12.14295
265.6615 13.64322
266.1436 13.69036
266.6257 12.18683
267.1078 11.55426
267.5899 12.44682
268.0721 13.35891
268.5542 14.02487
269.0363 14.22492
269.5184 13.40147
270.0005 10.98704
270.4826 7.144679
270.9648 4.455582
271.4469 2.570139
271.9290 1.887226
272.4111 3.358377
272.8932 6.206871
273.3753 8.727920
273.8575 10.00281
274.3396 10.09665
274.8217 9.252043
275.3038 6.076969
275.7859 3.732793
276.2680 3.788446
276.7502 5.362169
277.2323 6.625584
277.7144 6.714106
278.1965 5.991961
278.6786 5.482835
279.1607 5.127203
279.6429 5.006747
280.1250 5.309225
280.6071 5.941199
281.0892 6.214579
281.5713 5.924632
282.0534 5.171117
282.5356 3.894212
283.0177 1.658784
283.4998 0.3473290
283.9819 0.8668450
284.4640 2.485578
284.9461 4.297533
285.4283 6.165869
285.9104 7.662539
286.3925 7.964426
286.8746 7.001143
287.3567 6.080959
287.8388 5.712276
288.3210 5.431289
288.8031 4.503869
289.2852 2.734116
289.7673 0.8657260
290.2494 0.4159450
290.7315 1.166124
291.2137 1.167225
291.6958 0.1566240
292.1779 1.970043
292.6600 3.439732
293.1421 4.484281
293.6242 5.264236
294.1064 5.978178
294.5885 6.527482
295.0706 6.480471
295.5527 5.204762
296.0348 3.722229
296.5169 3.150099
296.9991 3.457771
297.4812 3.296187
297.9633 1.221297
298.4454 1.789412
298.9275 2.801935
299.4096 0.4016720
299.8918 2.533210
300.3739 3.982523
300.8560 4.228400
301.3381 4.438759
301.8202 5.621202
302.3023 6.844272
302.7845 6.032745
303.2666 2.161649
303.7487 1.201366
304.2308 1.927948
304.7129 0.4992690
305.1950 1.805934
305.6772 5.392095
306.1593 8.456653
306.6414 7.829115
307.1235 3.084163
307.6056 0.6962530
308.0877 0.8671710
308.5699 1.484958
309.0520 4.188908
309.5341 7.213370
310.0162 9.471138
310.4983 9.306510
310.9804 7.089980
311.4626 4.630542
311.9447 1.644003
312.4268 0.9526970
312.9089 1.473357
313.3910 0.5351030
313.8731 3.167053
314.3553 5.362187
314.8374 6.980639
315.3195 7.396846
315.8016 4.854959
316.2837 2.001338
316.7658 2.109303
317.2480 5.312926
317.7301 8.710536
318.2122 11.01029
318.6943 12.08511
319.1764 11.79546
319.6585 9.292804
320.1407 6.474909
320.6228 4.490853
321.1049 3.348418
321.5870 3.268144
322.0691 4.999792
322.5512 7.299622
323.0334 7.814762
323.5155 5.967922
323.9976 4.238662
324.4797 4.136361
324.9618 5.230579
325.4439 6.319449
325.9261 7.257890
326.4082 7.759813
326.8903 7.211657
327.3724 5.558271
327.8545 4.002271
328.3366 2.591332
328.8188 1.816658
329.3009 2.742341
329.7830 5.643355
330.2651 8.309481
330.7472 7.990556
331.2293 5.340612
331.7115 4.011600
332.1936 6.038984
332.6757 8.881803
333.1578 9.656045
333.6399 8.229174
334.1220 6.753367
334.6042 6.888484
335.0863 8.061378
335.5684 8.077841
336.0505 5.594605
336.5326 3.185629
337.0147 2.987944
337.4969 4.503587
337.9790 5.336246
338.4611 4.062677
338.9432 1.833860
339.4253 1.337672
339.9074 3.295898
340.3896 4.890245
340.8717 4.338233
341.3538 2.729587
341.8359 2.456967
342.3180 4.405394
342.8001 7.078243
343.2823 8.331064
343.7644 8.087989
344.2465 7.793905
344.7286 8.102385
345.2107 8.294779
345.6928 7.306373
346.1750 5.001825
346.6571 2.589810
347.1392 0.9469970
347.6213 0.2098060
348.1034 0.6312590
348.5855 3.811288
349.0677 6.834685
349.5498 7.599813
350.0319 6.352155
350.5140 4.847239
350.9961 4.025939
351.4782 3.828753
351.9604 3.946905
352.4425 4.366784
352.9246 5.045760
353.4067 6.283525
353.8888 7.729680
354.3709 8.732341
354.8531 9.030255
355.3352 8.877212
355.8173 8.830926
356.2994 9.383075
356.7815 8.513665
357.2636 4.503816
357.7458 6.3271999E-02
358.2279 1.797868
358.7100 0.6698870
359.1921 1.335752
359.6742 1.921419
360.1563 0.7578400
360.6385 6.5881997E-02
361.1206 0.2052360
361.6027 0.1169970
362.0848 0.8679240
362.5669 2.499172
363.0490 3.584450
363.5312 3.182862
364.0133 1.544065
364.4954 0.7169850
364.9775 1.527448
365.4596 2.054844
365.9417 1.480004
366.4239 0.7017920
366.9060 0.9534330
367.3881 2.761495
367.8702 5.260358
368.3523 6.679476
368.8344 6.444869
369.3166 5.942960
369.7987 4.894597
370.2808 3.712380
370.7629 2.679591
371.2450 2.044212
371.7271 1.885169
372.2093 2.569928
372.6914 4.431303
373.1735 4.972425
373.6556 2.494814
374.1377 0.4761790
374.6198 0.5758000
375.1020 2.093663
375.5841 3.436330
376.0662 3.569369
376.5483 2.744712
377.0304 2.132336
377.5125 1.631205
377.9947 1.537390
378.4768 2.519051
378.9589 3.594491
379.4410 3.511940
379.9231 1.915127
380.4052 1.2963000E-02
380.8874 0.2088910
381.3695 2.157161
381.8516 3.521239
382.3337 2.964803
382.8158 1.882931
383.2979 0.6118290
383.7801 0.6260640
384.2622 1.363898
384.7443 0.8467290
385.2264 0.7431020
385.7085 0.9182750
386.1906 2.082056
386.6728 3.904611
387.1549 1.897796
387.6370 2.017776
388.1191 4.918309
388.6012 5.467478
389.0833 4.606356
389.5655 3.895141
390.0476 3.360126
390.5297 2.856176
391.0118 2.417761
391.4939 1.937611
391.9760 1.207979
392.4582 0.1922770
392.9403 0.5893910
393.4224 0.6005110
393.9045 4.4736002E-02
394.3866 0.6234560
394.8687 0.9502400
395.3509 1.345251
395.8330 2.159136
396.3151 3.266593
396.7972 4.259116
397.2793 5.434905
397.7614 6.200400
398.2436 5.229855
398.7257 2.356248
399.2078 3.9793000E-02
399.6899 0.1867710
400.1720 1.094242
400.6541 2.494153
401.1363 4.180159
401.6184 5.563641
402.1005 5.997261
402.5826 5.828549
403.0647 6.193912
403.5468 7.641957
404.0290 9.164248
404.5111 9.001838
404.9932 6.976337
405.4753 5.617634
405.9574 6.042675
406.4395 6.989083
406.9217 7.060555
407.4038 6.227527
407.8859 5.750989
408.3680 6.896523
408.8501 9.393497
409.3322 9.859194
409.8144 6.563025
410.2965 3.490265
410.7786 1.832892
411.2607 1.385339
411.7428 1.947664
412.2249 3.474752
412.7071 5.347521
413.1892 6.291139
413.6713 5.096036
414.1534 5.187598
414.6355 7.852699
415.1176 10.80113
415.5998 12.34971
416.0819 12.31807
416.5640 11.79104
417.0461 11.53617
417.5282 11.49718
418.0103 11.36057
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