#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:11:20 +0300 (Thu, 26 Apr 2018) $
#$Revision: 456 $
#$URL: svn://172.16.1.111/rod/cif/8/10/00/8100002.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_8100002
loop_
_publ_author_name
'Perchiazzi, N.'
_publ_section_title
;
 Crystal structure determination and Rietveld refinement of rosasite and
 mcguinnessite
;
_journal_name_full               'Zeitschrift fur Kristallographie Supplement'
_journal_page_first              505
_journal_page_last               510
_journal_volume                  23
_journal_year                    2006
_chemical_compound_source        'Ojuela mine, Durango, Mexico'
_chemical_formula_sum            'C H2 Cu1.2 O5 Zn0.8'
_chemical_name_mineral           Rosasite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.262
_cell_angle_gamma                90
_cell_length_a                   12.8976
_cell_length_b                   9.3705
_cell_length_c                   3.1623
_cell_volume                     358.536
_exptl_crystal_density_diffrn    4.124
_cod_original_formula_sum        'Cu1.2 Zn.8 C O5 H2'
_cod_database_code               9014823
_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            R050294.rod
_rod_data_source.block           3500000
_rod_database.code               8100002
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 9014823 COD http://www.crystallography.net/cod/9014823.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
113.7366 0.0000000E+00
114.2187 0.4739420
114.7008 1.018280
115.1829 0.8672450
115.6650 0.1106530
116.1471 0.6524350
116.6293 1.086082
117.1114 1.201939
117.5935 7.1696997E-02
118.0756 0.5163990
118.5577 0.3920330
119.0398 0.2573780
119.5220 1.163834
120.0041 0.1988370
120.4862 1.117554
120.9683 1.301693
121.4504 1.838528
121.9325 1.645451
122.4147 1.690037
122.8968 2.482971
123.3789 2.873566
123.8610 2.371040
124.3431 2.777470
124.8252 3.068359
125.3074 3.162228
125.7895 3.131054
126.2716 3.110161
126.7537 3.066963
127.2358 3.101681
127.7179 3.285488
128.2001 3.542652
128.6822 3.777245
129.1643 3.930405
129.6464 4.006229
130.1285 4.057320
130.6106 3.935200
131.0928 3.931839
131.5749 4.153194
132.0570 4.557827
132.5391 5.051418
133.0212 5.561333
133.5033 6.102501
133.9855 6.549038
134.4676 6.776287
134.9497 7.028164
135.4318 7.496262
135.9139 8.175346
136.3960 8.854382
136.8782 9.254738
137.3603 9.288883
137.8424 9.539761
138.3245 10.26930
138.8066 11.14408
139.2887 11.78201
139.7709 12.09548
140.2530 12.18857
140.7351 12.05921
141.2172 11.72649
141.6993 11.58031
142.1814 11.94057
142.6636 12.65921
143.1457 13.18420
143.6278 13.30470
144.1099 13.29159
144.5920 13.40026
145.0741 13.63177
145.5563 13.84779
146.0384 13.88579
146.5205 13.71291
147.0026 13.64729
147.4847 13.91095
147.9668 14.19162
148.4490 14.27722
148.9311 14.13581
149.4132 13.94403
149.8953 14.01252
150.3774 14.60884
150.8595 14.90109
151.3417 14.73688
151.8238 14.35728
152.3059 13.88960
152.7880 13.39681
153.2701 12.93649
153.7522 12.66593
154.2344 12.81630
154.7165 12.91463
155.1986 12.92327
155.6807 12.87661
156.1628 12.81063
156.6449 12.74083
157.1271 12.67514
157.6092 12.65034
158.0913 12.63335
158.5734 12.68036
159.0555 12.79978
159.5376 12.99488
160.0198 13.28907
160.5019 13.72855
160.9840 14.26112
161.4661 14.68527
161.9482 14.92164
162.4303 15.14040
162.9125 15.41929
163.3946 15.75706
163.8767 16.21543
164.3588 16.86593
164.8409 17.68549
165.3230 18.62361
165.8052 19.70179
166.2873 20.77289
166.7694 21.57113
167.2515 21.93651
167.7336 22.58945
168.2157 24.05247
168.6979 26.02206
169.1800 28.08026
169.6621 30.15252
170.1442 32.23066
170.6263 34.19965
171.1084 35.92185
171.5906 37.53070
172.0727 39.00399
172.5548 40.46941
173.0369 42.13467
173.5190 44.15969
174.0011 46.50096
174.4833 48.62055
174.9654 50.39612
175.4475 52.02276
175.9296 53.44121
176.4117 54.74649
176.8938 56.09880
177.3760 57.62410
177.8581 59.32879
178.3402 60.94228
178.8223 62.19749
179.3044 63.62482
179.7865 65.50636
180.2687 67.74763
180.7508 70.03220
181.2329 72.07130
181.7150 73.83974
182.1971 75.77016
182.6792 78.05238
183.1614 80.31326
183.6435 82.35211
184.1256 84.15266
184.6077 85.79428
185.0898 87.29048
185.5719 88.63476
186.0540 90.17245
186.5362 92.16002
187.0183 94.19569
187.5004 95.86218
187.9825 97.10666
188.4646 98.24683
188.9467 99.70972
189.4289 101.3551
189.9110 102.5734
190.3931 103.3209
190.8752 103.5314
191.3573 103.0559
191.8394 101.8012
192.3216 100.0611
192.8037 98.17157
193.2858 96.03905
193.7679 93.30288
194.2500 89.60497
194.7321 85.16654
195.2143 80.63999
195.6964 76.11726
196.1785 71.37399
196.6606 66.09901
197.1427 60.52223
197.6248 55.20166
198.1070 50.52887
198.5891 46.45463
199.0712 42.48121
199.5533 38.54429
200.0354 34.80281
200.5175 31.26353
200.9997 27.97109
201.4818 25.02748
201.9639 22.56808
202.4460 20.60086
202.9281 18.72047
203.4102 16.96806
203.8924 15.28746
204.3745 13.60721
204.8566 11.97546
205.3387 10.55531
205.8208 9.513844
206.3029 8.898571
206.7851 8.179613
207.2672 7.228891
207.7493 6.304205
208.2314 5.515200
208.7135 4.853909
209.1956 4.252581
209.6778 3.647495
210.1599 3.029951
210.6420 2.505508
211.1241 2.069204
211.6062 1.709814
212.0883 1.451910
212.5705 1.279440
213.0526 1.125736
213.5347 0.9308550
214.0168 0.6886670
214.4989 0.4573460
214.9810 0.2124690
215.4632 5.5069998E-03
215.9453 0.1796700
216.4274 0.3065070
216.9095 0.3675820
217.3916 0.3189540
217.8737 0.1622030
218.3559 0.1017990
218.8380 0.1882340
219.3201 0.3421420
219.8022 0.5435520
220.2843 0.7905600
220.7664 0.9513490
221.2486 0.8490700
221.7307 0.5546320
222.2128 0.3769780
222.6949 0.4683360
223.1770 0.6408600
223.6591 0.6629730
224.1413 0.5072230
224.6234 0.3507560
225.1055 0.3344520
225.5876 0.4075700
226.0697 0.4895990
226.5518 0.6227320
227.0340 0.7207430
227.5161 0.6146950
227.9982 0.2400820
228.4803 0.1138130
228.9624 0.2867130
229.4445 0.3358710
229.9267 0.3120960
230.4088 0.2062780
230.8909 5.9912000E-02
231.3730 6.1121002E-02
231.8551 0.1794830
232.3372 0.2083910
232.8194 4.3219000E-02
233.3015 0.2003380
233.7836 0.3880840
234.2657 0.4578970
234.7478 0.4519180
235.2299 0.4661180
235.7121 0.5188160
236.1942 0.5533770
236.6763 0.5491810
237.1584 0.5232300
237.6405 0.4892460
238.1227 0.4508860
238.6048 0.4138160
239.0869 0.3946710
239.5690 0.4074540
240.0511 0.4133190
240.5332 0.3824490
241.0154 0.3514580
241.4975 0.3568700
241.9796 0.4141280
242.4617 0.5139310
242.9438 0.6291040
243.4259 0.7204400
243.9081 0.9003960
244.3902 1.290707
244.8723 1.712815
245.3544 1.977583
245.8365 2.015160
246.3186 1.927554
246.8007 1.951716
247.2829 2.217838
247.7650 2.410420
248.2471 2.488190
248.7292 2.506065
249.2113 2.490032
249.6934 2.454663
250.1756 2.438419
250.6577 2.518000
251.1398 2.756586
251.6219 3.011306
252.1040 3.387537
252.5861 3.722860
253.0683 3.819170
253.5504 3.633293
254.0325 3.349427
254.5146 3.265739
254.9967 3.469482
255.4788 3.752225
255.9610 4.218218
256.4431 4.701544
256.9252 5.049650
257.4073 5.229819
257.8894 5.326887
258.3716 5.449488
258.8537 5.601904
259.3358 5.779894
259.8179 5.970671
260.3000 6.194823
260.7821 6.501658
261.2643 6.892973
261.7464 7.267717
262.2285 7.500154
262.7106 7.543413
263.1927 7.682499
263.6748 7.940859
264.1570 8.284076
264.6391 8.711199
265.1212 9.215138
265.6033 9.728172
266.0854 10.18912
266.5675 10.59149
267.0497 10.96231
267.5318 11.23545
268.0139 11.52167
268.4960 11.90060
268.9781 12.37555
269.4602 12.93590
269.9424 13.62167
270.4245 14.39921
270.9066 15.04389
271.3887 15.42981
271.8708 15.77403
272.3529 16.22649
272.8351 16.78602
273.3172 17.39688
273.7993 18.02944
274.2814 18.69535
274.7635 19.40446
275.2456 20.16140
275.7278 20.97388
276.2099 21.84579
276.6920 22.76408
277.1741 23.69137
277.6562 24.59023
278.1383 25.49777
278.6204 26.46361
279.1025 27.51408
279.5847 28.65304
280.0668 29.86800
280.5489 31.14662
281.0310 32.48605
281.5131 33.91394
281.9952 35.41298
282.4774 36.97323
282.9595 38.62181
283.4416 40.11206
283.9237 41.09400
284.4058 41.73022
284.8879 42.79236
285.3701 44.69236
285.8522 46.81099
286.3343 48.45124
286.8164 49.62193
287.2985 50.75648
287.7806 52.03579
288.2628 53.45518
288.7449 54.99194
289.2270 56.66320
289.7091 58.42762
290.1912 60.34752
290.6733 62.37384
291.1555 64.32861
291.6376 66.12224
292.1197 67.76030
292.6018 69.24918
293.0839 70.50222
293.5660 71.79195
294.0482 73.41325
294.5303 75.18482
295.0124 76.79461
295.4945 78.10832
295.9766 79.18224
296.4587 80.07906
296.9409 80.75050
297.4230 81.39803
297.9051 82.40749
298.3872 83.38430
298.8693 83.80983
299.3514 83.46587
299.8336 82.64380
300.3157 81.72418
300.7978 80.73735
301.2799 79.48637
301.7620 77.80290
302.2441 75.83613
302.7263 73.66816
303.2084 71.30064
303.6905 68.80414
304.1726 66.25902
304.6547 63.67111
305.1368 60.83250
305.6190 57.43364
306.1011 53.96569
306.5832 50.81742
307.0653 48.01067
307.5474 45.33753
308.0295 42.62162
308.5117 39.88330
308.9938 37.27555
309.4759 34.75231
309.9580 32.48030
310.4401 30.62100
310.9222 29.10670
311.4044 27.66809
311.8865 26.16814
312.3686 24.60748
312.8507 22.95573
313.3328 21.07168
313.8149 19.36469
314.2971 18.05583
314.7792 17.03833
315.2613 16.12088
315.7434 15.22889
316.2255 14.36849
316.7076 13.53596
317.1898 12.69219
317.6719 11.97046
318.1540 11.63575
318.6361 11.37079
319.1182 10.75821
319.6003 9.568009
320.0825 8.283426
320.5646 7.621744
321.0467 7.687761
321.5288 7.709456
322.0109 7.438068
322.4930 7.023619
322.9752 6.527564
323.4573 5.957229
323.9394 5.442067
324.4215 5.149414
324.9036 5.075352
325.3857 4.923873
325.8679 4.593099
326.3500 4.219360
326.8321 3.881373
327.3142 3.583638
327.7963 3.334171
328.2784 3.134582
328.7606 2.986270
329.2427 2.909525
329.7248 2.957671
330.2069 2.987389
330.6890 2.906130
331.1711 2.745890
331.6533 2.568710
332.1354 2.385914
332.6175 2.212065
333.0996 2.086230
333.5817 2.024952
334.0638 1.955769
334.5460 1.858327
335.0281 1.727281
335.5102 1.535376
335.9923 1.243867
336.4744 0.9604350
336.9565 0.8194670
337.4387 0.8286040
337.9208 0.8600190
338.4029 0.8934340
338.8850 0.9164200
339.3671 0.9165310
339.8492 0.8919110
340.3314 0.8548210
340.8135 0.8018050
341.2956 0.7384190
341.7777 0.7150860
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342.7419 0.8322170
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344.1883 0.1974750
344.6704 0.1947300
345.1525 0.3091390
345.6346 0.3043390
346.1168 0.1261270
346.5989 3.4556001E-02
347.0810 1.6381999E-02
347.5631 0.1770800
348.0452 0.2680100
348.5273 0.1888830
349.0095 7.0056997E-02
349.4916 6.4291000E-02
349.9737 0.1738020
350.4558 0.3041050
350.9379 0.4542310
351.4200 0.5705820
351.9022 0.5681110
352.3843 0.4105570
352.8664 0.2242890
353.3485 5.2972000E-02
353.8306 8.7366000E-02
354.3127 0.1195840
354.7949 1.0588000E-02
355.2770 0.2027090
355.7591 0.3638490
356.2412 0.5001190
356.7233 0.5232030
357.2054 0.3077580
357.6876 1.0943000E-02
358.1697 0.2204280
358.6518 0.2888680
359.1339 0.2829110
359.6160 0.2274960
360.0981 0.1365230
360.5803 8.6778000E-02
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361.5445 0.2079320
362.0266 0.1471170
362.5087 1.8067000E-02
362.9908 0.1420160
363.4730 0.1251570
363.9551 2.1357000E-02
364.4372 7.5860000E-03
364.9193 0.1726790
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365.8835 0.1480680
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366.8478 0.2759590
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369.7405 0.2467280
370.2226 9.9312000E-02
370.7047 5.7732001E-02
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372.1511 0.2955640
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374.0795 0.1572890
374.5616 0.1440030
375.0438 9.2784002E-02
375.5259 5.0310999E-02
376.0080 4.3122999E-02
376.4901 6.0881998E-02
376.9722 6.7500003E-02
377.4543 4.8087001E-02
377.9365 3.6865000E-02
378.4186 2.9095000E-02
378.9007 3.4852002E-02
379.3828 7.1750998E-02
379.8649 0.1427970
380.3470 0.2263230
380.8292 0.2925010
381.3113 0.3369390
381.7934 0.3754630
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383.7219 0.5341930
384.2040 0.5732590
384.6861 0.5550740
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385.6503 0.5120510
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386.6146 0.9295670
387.0967 1.068773
387.5788 1.165672
388.0609 1.248346
388.5430 1.328213
389.0251 1.390146
389.5073 1.391380
389.9894 1.260865
390.4715 1.222536
390.9536 1.331901
391.4357 1.492356
391.9178 1.662139
392.4000 1.826625
392.8821 1.954856
393.3642 2.005368
393.8463 1.976230
394.3284 1.994383
394.8105 2.085286
395.2927 2.192000
395.7748 2.317112
396.2569 2.445177
396.7390 2.550712
397.2211 2.615805
397.7032 2.661963
398.1854 2.741971
398.6675 2.872553
399.1496 2.986678
399.6317 3.053504
400.1138 3.107699
400.5959 3.174741
401.0780 3.257075
401.5602 3.334946
402.0423 3.404173
402.5244 3.463432
403.0065 3.463820
403.4886 3.356525
403.9707 3.249958
404.4529 3.237812
404.9350 3.290450
405.4171 3.317803
405.8992 3.279830
406.3813 3.194163
406.8634 3.082512
407.3456 2.943059
407.8277 2.794592
408.3098 2.614284
408.7919 2.446627
409.2740 2.373595
409.7561 2.437213
410.2383 2.493219
410.7204 2.429799
411.2025 2.288148
411.6846 2.198188
412.1667 2.213753
412.6488 2.243650
413.1310 2.145711
413.6131 1.924298
414.0952 1.724401
414.5773 1.521194
415.0594 1.381438
415.5415 1.412371
416.0237 1.587501
416.5058 1.746810
416.9879 1.787816
417.4700 1.729661
417.9521 1.664854
418.4342 1.561787
418.9164 1.480054
419.3985 1.461366
419.8806 1.474403
420.3627 1.453368
420.8448 1.369320
421.3269 1.285747
421.8091 1.304286
422.2912 1.482917
422.7733 1.600546
423.2554 1.674473
423.7375 1.677100
424.2196 1.535077
424.7018 1.288665
425.1839 1.072521
425.6660 0.9831740
426.1481 1.001011
426.6302 1.014669
427.1123 1.099846
427.5945 1.096823
428.0766 0.8750020
428.5587 0.6141790
429.0408 0.5111730
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