#------------------------------------------------------------------------------
#$Date: 2019-06-12 16:28:12 +0300 (Wed, 12 Jun 2019) $
#$Revision: 1350 $
#$URL: svn://172.16.1.111/rod/cif/3/50/02/3500282.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_3500282
loop_
_publ_author_name
'Kumar, A.'
'Zanatta, M.'
'Bersani, D'
'Daldosso, N.'
'Mariotto, G.'
_publ_section_title
;
 Raman spectrum of FeO(OH)
;
_journal_name_full               'Personal communication to ROD'
_journal_year                    2019
_chemical_compound_source
'natural_chemical_formula_iupac          'Fe O (O H)'
_chemical_formula_moiety         'Fe H O2'
_chemical_formula_structural     'Fe O OH'
_chemical_formula_sum            'Fe H O2'
_chemical_formula_weight         88.86
_chemical_name_common            Goethite
_chemical_name_systematic
;
Goethite
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ab'
_symmetry_space_group_name_H-M   'P b n m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.5979(2)
_cell_length_b                   9.9510(5)
_cell_length_c                   3.01780(10)
_raman_determination_method      experimental
_[local]_chemical_compound_color white
_[local]_chemical_compound_state Solid
_raman_measurement_device.location 'University of Verona'
_raman_measurement_device.company
'Thermo Scientific_raman_measurement_device.model DXR2'
_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 0.50
_raman_measurement_device.excitation_laser_type helium-neon
_raman_measurement_device.excitation_laser_wavelength 633
_raman_measurement_device.configuration simple
_raman_measurement_device.resolution 1
_raman_measurement_device.power_on_sample 0.5
_raman_measurement_device.direction_polarization unoriented
_raman_measurement_device.spot_size 1.5
_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 30
_raman_measurement.datetime_initiated 2019-04-16
_rod_data_source.file            FeHO2.txt
_rod_data_source.block
/var/www/html/rod/tmp/uploads/1560345989.6306-06A4055A28351D0A.rod
_rod_database.code               3500282
loop_
_raman_complementary.id
_raman_complementary.method
1 EDX
loop_
_raman_measurement_device_calibration.id
_raman_measurement_device_calibration.standard
1 silicon_wafer
loop_
_rod_related_entry.id
_rod_related_entry.code
_rod_related_entry.database
_rod_related_entry.uri
_rod_related_entry.description
1 2211652 COD http://www.crystallography.net/cod/2211652.html
;
no XRD analysis data.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.raw_intensity
_raman_spectrum.intensity
50.68116 47.592232 45.83886
51.64539 47.492531 45.659389
52.609619 47.359501 45.446918
53.57386 47.160641 45.168949
54.53809 46.848289 44.777817
55.502319 46.435188 44.286263
56.46656 46.078659 43.851608
57.43079 45.77499 43.470142
58.395031 45.498798 43.116474
59.359261 45.19875 42.739281
60.32349 44.82597 42.289677
61.287731 44.351509 41.738712
62.251961 43.819569 41.130592
63.21619 43.391071 40.626236
64.180428 43.109291 40.268917
65.144661 42.974018 40.058426
66.108887 42.887878 39.897385
67.073128 42.830238 39.76516
68.037361 42.794029 39.654682
69.001587 42.783569 39.570271
69.965828 42.813221 39.526283
70.930061 42.875038 39.514778
71.894287 42.963188 39.529915
72.858528 43.096291 39.590317
73.822762 43.2617 39.683338
74.786987 43.454529 39.804089
75.751228 43.705349 39.983139
76.715462 44.044201 40.25053
77.679703 44.416309 40.551487
78.643929 44.794041 40.858372
79.608162 45.532391 41.52618
80.572403 46.619629 42.543182
81.536629 48.064129 43.917747
82.50087 49.8479 45.631889
83.465103 51.987801 47.702461
84.429337 54.545109 50.190746
85.39357 57.567059 53.143967
86.357803 60.6507 56.159184
87.322037 64.11293 59.553288
88.28627 68.101219 63.473743
89.250504 71.672821 66.977814
90.214737 74.223969 69.461723
91.17897 75.862823 71.033638
92.143204 76.604736 71.7089
93.107437 75.644997 70.682808
94.071671 72.386597 67.358345
95.035896 66.665077 61.571056
96.000137 60.619019 55.459518
96.964371 55.202679 49.977989
97.928596 50.393101 45.103512
98.892838 46.196331 40.842133
99.857071 42.665119 37.246593
100.8213 40.012112 34.529552
101.7855 38.181568 32.635258
102.7498 36.7691 31.159319
103.714 35.752869 30.079906
104.6782 35.197571 29.461712
105.6425 34.998329 29.199848
106.6067 34.79557 28.934757
107.5709 34.561161 28.638296
108.5352 34.271721 28.287077
109.4994 34.02404 27.977903
110.4636 33.847569 27.740215
111.4279 33.76395 27.595654
112.3921 33.724548 27.49559
113.3563 33.645512 27.356169
114.3206 33.543369 27.193911
115.2848 33.426289 27.016994
116.249 33.204411 26.735554
117.2133 32.837231 26.309076
118.1775 32.295399 25.708227
119.1417 31.70219 25.056271
120.106 31.175961 24.471558
121.0702 30.70966 23.94705
122.0344 30.29406 23.473511
122.9987 30.01932 23.141092
123.9629 29.926901 22.991268
124.9271 30.0583 23.065529
125.8914 30.192659 23.143009
126.8556 30.178089 23.071831
127.8198 29.961229 22.798626
128.7841 29.55677 22.338079
129.74831 29.293221 22.018709
130.71249 29.269581 21.93951
131.6768 29.521231 22.135857
132.64101 29.739401 22.298988
133.6053 29.809099 22.313902
134.5695 29.677959 22.128241
135.53371 29.405741 21.801758
136.498 29.23344 21.575445
137.4622 29.22068 21.508934
138.42641 29.456539 21.691298
139.3907 29.57299 21.754501
140.3549 29.478279 21.606802
141.31911 29.0821 21.157887
142.2834 28.60638 20.629679
143.2476 28.417021 20.388086
144.21181 28.60264 20.521725
145.1761 29.310921 21.178268
146.1403 29.82876 21.644625
147.10451 30.13018 21.89481
148.0688 30.162439 21.876076
149.033 30.09556 21.758455
149.99719 30.059219 21.671621
150.9615 30.068661 21.630808
151.9257 30.13352 21.645662
152.88989 30.148479 21.610861
153.8542 30.075951 21.488808
154.81841 29.87245 21.236031
155.78259 29.736919 21.051466
156.7469 29.73917 21.004917
157.71111 29.89262 21.109812
158.67529 30.1791 21.347979
159.6396 30.519699 21.640495
160.60381 30.94824 22.021198
161.56799 31.52055 22.545906
162.5323 32.02496 23.002945
163.49651 32.46714 23.397995
164.46069 32.87907 23.763031
165.425 33.198681 24.035976
166.38921 33.311642 24.102509
167.35339 33.175442 23.920115
168.3177 32.703251 23.401955
169.28191 32.229259 22.882233
170.24609 31.728371 22.335842
171.2104 31.168871 21.731066
172.17461 30.66259 21.179743
173.13879 30.29397 20.766308
174.1031 30.084881 20.512629
175.06731 30.03956 20.422947
176.03149 30.040621 20.379875
176.9958 30.10384 20.399181
177.96001 30.25086 20.502518
178.92419 30.385571 20.593769
179.8885 30.48357 20.648529
180.85271 30.53788 20.659824
181.81689 30.553909 20.633064
182.7812 30.55298 20.58956
183.74541 30.51878 20.51301
184.70959 30.4088 20.360901
185.6739 30.37085 20.281036
186.63811 30.413919 20.282413
187.60229 30.54681 20.373831
188.5666 30.747049 20.532808
189.53081 30.988871 20.733589
190.495 31.27035 20.974243
191.4593 31.595819 21.2591
192.42349 31.953951 21.576836
193.3877 32.343361 21.926065
194.35201 32.755531 22.298262
195.31619 33.219009 22.721985
196.2804 33.75098 23.214411
197.24471 34.366859 23.790951
198.20889 35.057461 24.44243
199.1731 35.745831 25.091887
200.13741 36.479961 25.787308
201.10159 37.411751 26.680601
202.0658 38.08733 27.317892
203.03011 38.441078 27.633554
203.99429 38.382839 27.537439
204.9585 38.05265 27.16958
205.92281 37.6702 26.749662
206.88699 37.241131 26.283333
207.8512 36.788521 25.793665
208.81551 36.258091 25.226377
209.77969 35.62513 24.556765
210.7439 34.760239 23.655424
211.70821 33.95887 22.817802
212.67239 33.384628 22.207512
213.6366 33.106281 21.893316
214.60091 33.11557 21.866951
215.56509 33.060162 21.776093
216.5293 32.90535 21.586027
217.49361 32.54451 21.190126
218.45779 32.285889 20.896646
219.422 32.183262 20.759356
220.38631 32.30624 20.847862
221.35049 32.56266 21.070009
222.3147 32.779369 21.252638
223.27901 32.93977 21.379147
224.24319 32.997101 21.402784
225.2074 33.096298 21.468481
226.17171 33.234779 21.573648
227.13589 33.432941 21.738691
228.1001 33.64661 21.91943
229.06441 33.849499 22.089575
230.02859 34.022079 22.229605
230.9928 34.165039 22.340202
231.95711 34.37141 22.514395
232.9213 34.647381 22.758379
233.8855 35.000271 23.079468
234.84979 35.417809 23.465385
235.814 35.895191 23.911339
236.7782 36.410011 24.394913
237.74249 36.993561 24.947397
238.7067 37.700531 25.623489
239.6709 38.556351 26.448614
240.63519 39.628441 27.490189
241.5994 40.661678 28.493093
242.5636 41.678322 29.479588
243.52789 42.809391 30.580683
244.4921 43.807949 31.54945
245.4563 44.57793 32.289822
246.42059 45.124229 32.806683
247.3848 45.441589 33.094788
248.349 45.522751 33.146873
249.31329 45.33733 32.932549
250.2775 44.74313 32.309624
251.2417 44.047508 31.585453
252.20599 43.24688 30.756449
253.1702 42.222759 29.704128
254.1344 41.150879 28.604223
255.09869 40.23175 27.65724
256.0629 39.50618 26.90399
257.02719 39.04882 26.419121
257.99139 38.548401 25.891365
258.9556 37.991032 25.306829
259.91989 37.283459 24.57226
260.88409 36.620461 23.882437
261.8483 36.054211 23.289532
262.81259 35.588909 22.797739
263.77679 35.217152 22.399664
264.741 34.919651 22.076012
265.70529 34.701519 21.831892
266.66949 34.635349 21.739902
267.6337 34.5602 21.639101
268.59799 34.479431 21.532843
269.56219 34.376869 21.404959
270.5264 34.284889 21.287819
271.49069 34.221802 21.199734
272.4549 34.148121 21.101221
273.4191 34.043301 20.971731
274.38339 34.084808 20.988728
275.3476 34.288891 21.168463
276.3118 34.842152 21.697538
277.27609 35.36668 22.198038
278.2403 35.82679 22.634281
279.2045 36.080601 22.864386
280.16879 36.281921 23.042154
281.133 36.670269 23.407112
282.0972 37.278709 23.992319
283.06149 38.194672 24.885202
284.0257 39.14344 25.81105
284.9899 40.115669 26.760515
285.95419 40.919399 27.541634
286.9184 41.880451 28.480232
287.8826 43.094711 29.672192
288.84689 44.581051 31.136383
289.8111 46.328331 32.861668
290.7753 48.285809 34.797306
291.73959 50.447559 36.937366
292.7038 52.779369 39.247639
293.668 55.38393 41.830811
294.63229 58.241779 44.667423
295.5965 62.089802 48.494358
296.5607 65.909271 52.292892
297.52499 69.091904 55.454735
298.4892 71.800293 58.142483
299.4534 74.083252 60.404949
300.41769 75.291328 61.592678
301.3819 75.383507 61.664661
302.3461 73.367432 59.628532
303.31039 71.032692 57.273888
304.2746 68.455101 54.676533
305.2388 65.285027 51.486843
306.20309 61.94006 48.122402
307.1673 58.86528 45.028294
308.1315 56.076969 42.220798
309.09579 53.57431 39.699097
310.06 51.3237 37.429585
311.0242 49.344601 35.431728
311.98849 47.597191 33.665699
312.9527 46.086079 32.136108
313.9169 44.818489 30.850182
314.8812 43.921501 29.934996
315.8454 43.293591 29.289026
316.8096 42.71159 28.689106
317.7739 42.172989 28.132721
318.7381 41.677029 27.619118
319.7023 41.244209 27.168791
320.6666 40.874741 26.78195
321.6308 40.577492 26.467466
322.595 40.31237 26.185247
323.5593 40.060211 25.916122
324.5235 39.752102 25.591185
325.4877 39.42527 25.247658
326.452 39.23983 25.045656
327.4162 39.24049 25.029888
328.3804 39.64716 25.420261
329.3447 39.977989 25.734928
330.3089 40.215061 25.955969
331.2731 40.18259 25.907597
332.2374 40.136871 25.846107
333.2016 40.202049 25.895647
334.1658 40.46479 26.142879
335.1301 40.913479 26.576185
336.0943 41.3241 26.971556
337.0585 41.67321 27.305544
338.0228 41.810871 27.428209
338.987 42.013062 27.615532
339.9512 42.284241 27.871971
340.9155 42.69072 28.263834
341.8797 43.160278 28.718906
342.8439 43.650902 29.195168
343.8082 44.10754 29.637568
344.7724 44.516418 30.032333
345.7366 45.065369 30.567295
346.7009 45.75882 31.24688
347.6651 46.86718 32.341499
348.6293 47.911129 33.37183
349.5936 48.872009 34.31921
350.5578 49.639278 35.073105
351.522 50.352612 35.773186
352.4863 51.1273 36.53474
353.4505 51.92239 37.316822
354.4147 52.713249 38.094788
355.379 53.686272 39.055038
356.3432 54.870331 40.226444
357.3074 56.530769 41.874348
358.2717 58.21804 43.549202
359.2359 59.886021 45.204884
360.2001 61.35585 46.662533
361.1644 62.830292 48.124912
362.1286 64.500267 49.78294
363.0928 66.368584 51.639423
364.0571 68.416977 53.676102
365.0213 70.747864 55.995388
365.9855 73.39566 58.631699
366.9498 76.412628 61.637295
367.914 79.688744 64.902153
368.8782 83.201019 68.403282
369.8425 86.881073 72.072304
370.8067 90.810768 75.991081
371.7709 95.067253 80.236755
372.7352 99.685303 84.844109
373.6994 104.6547 89.802925
374.6636 109.996 95.133751
375.6279 115.6954 100.82278
376.5921 121.8869 107.00404
377.5563 128.3477 113.4547
378.5206 135.0533 120.15026
379.4848 142.38879 127.47583
380.44901 149.9166 134.9938
381.4133 157.1609 142.22841
382.3775 164.3663 149.42421
383.34171 171.7469 156.79532
384.306 178.04849 163.08751
385.2702 183.0255 168.05524
386.23441 186.78661 171.80717
387.1987 189.0715 174.08299
388.1629 189.77991 174.78242
389.12711 188.4467 173.44037
390.0914 185.61011 170.59502
391.0556 181.8443 166.82056
392.01981 176.86771 161.8354
392.9841 170.491 155.45026
393.9483 164.24899 149.19991
394.91251 158.4279 143.37057
395.8768 153.3566 138.29112
396.841 148.4467 133.37318
397.80521 143.6136 128.53215
398.7695 138.8597 123.7704
399.7337 134.2114 119.11436
400.69791 129.6998 114.59512
401.6622 125.3242 110.21199
402.6264 121.0801 105.96045
403.59061 117.0218 101.8948
404.5549 113.1426 98.008362
405.5191 109.3996 94.258209
406.48331 105.8342 90.68576
407.4476 102.4296 87.274216
408.4118 99.064178 83.901932
409.37601 95.902557 80.733551
410.3403 93.089203 77.913536
411.3045 90.838493 75.656258
412.26871 89.143707 73.954994
413.233 87.513199 72.318108
414.1972 85.82119 70.619812
415.16141 84.107437 68.899872
416.1257 82.278839 67.065178
417.0899 80.321503 65.101837
418.05411 78.098602 62.873024
419.0184 75.80526 60.57386
419.9826 73.577393 58.340267
420.94681 71.426804 56.18404
421.9111 69.351967 54.103657
422.87531 67.362717 52.108955
423.83951 65.457443 50.198318
424.8038 63.648151 48.383751
425.76801 61.925522 46.655937
426.73221 60.293732 45.019054
427.6965 58.762482 43.482796
428.66071 57.300282 42.015678
429.62491 55.890949 40.601517
430.5892 54.517719 39.223549
431.55341 53.203671 37.904846
432.51761 51.991039 36.687649
433.4819 50.899052 35.591179
434.44611 49.929741 34.617474
435.41031 49.05257 33.735996
436.3746 48.24168 32.920887
437.33881 47.59856 32.273628
438.30301 46.951462 31.62248
439.2673 46.241669 30.90872
440.23151 45.32687 29.990038
441.19571 44.34005 28.999418
442.16 43.48402 28.139673
443.12421 42.90329 27.555311
444.0885 42.658001 27.306473
445.0527 42.43853 27.083536
446.01691 42.11401 26.75563
446.9812 41.514729 26.153048
447.9454 40.90736 25.542458
448.90961 40.381721 25.013678
449.8739 39.989201 24.618097
450.8381 39.687038 24.312956
451.80231 39.424358 24.047377
452.7666 39.160839 23.781038
453.7308 38.895489 23.512947
454.69501 38.69603 23.310827
455.6593 38.60778 23.219995
456.6235 38.736252 23.345963
457.58771 38.8825 23.489784
458.552 38.94672 23.551657
459.5162 38.806561 23.409225
460.48041 38.62244 23.222912
461.4447 38.52021 23.118565
462.40891 38.582199 23.178511
463.37311 38.788349 23.382696
464.3374 39.0485 23.640957
465.30161 39.301369 23.892012
466.26581 39.507252 24.096155
467.2301 39.74202 24.32926
468.19431 40.057209 24.642859
469.15851 40.58197 25.166103
470.1228 41.14967 25.732361
471.08701 41.675968 26.25729
472.05121 42.107189 26.687214
473.0155 42.47356 27.052362
473.97971 42.821548 27.3992
474.94391 43.18856 27.765133
475.9082 43.57996 28.155525
476.87241 43.919781 28.49441
477.83661 44.16576 28.739525
478.8009 44.32896 28.901932
479.76511 44.38707 28.959316
480.72931 44.334419 28.906013
481.6936 44.142529 28.713539
482.65781 43.85202 28.422518
483.62201 43.50666 28.076714
484.5863 43.12896 27.698637
485.55051 42.714809 27.28418
486.51471 42.247971 26.817101
487.479 41.696899 26.26586
488.44321 41.010071 25.578928
489.40741 40.286549 24.85537
490.3717 39.605061 24.173912
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1983.005 5.6438699 0.62628609
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1991.683 5.0197229 0.036042858
1992.6479 5.1180992 0.13817559
1993.6121 5.2576871 0.2815139
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