#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 10:55:01 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1015 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000471.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_1000471
loop_
_publ_author_name
'Hill, R. J.'
_publ_section_title
;
 Hydrogen atoms in boehmite: A single crystal X-ray diffraction and
 molecular orbital study
;
_journal_name_full               'Clays and Clay Minerals'
_journal_page_first              435
_journal_page_last               445
_journal_paper_doi               10.1346/CCMN.1981.0290604
_journal_volume                  29
_journal_year                    1981
_chemical_compound_source        'Tveidalen, Langesundsfjorden, Norway'
_chemical_formula_sum            'Al H0.08 O2'
_chemical_name_mineral           Bohmite
_space_group_IT_number           63
_symmetry_space_group_name_Hall  '-A 2 2a'
_symmetry_space_group_name_H-M   'A m a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.693
_cell_length_b                   12.221
_cell_length_c                   2.865
_cell_volume                     129.304
_exptl_crystal_density_diffrn    3.034
_cod_original_formula_sum        'Al O2 H.08'
_cod_database_code               9015088
_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            R120123.rod
_rod_data_source.block           3500000
_rod_database.code               1000471
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 9015088 COD http://www.crystallography.net/cod/9015088.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
193.0167 0.0000000E+00
193.4988 5.1538002E-02
193.9810 0.1678750
194.4631 0.3271830
194.9452 0.4898450
195.4273 0.5405690
195.9094 0.4646800
196.3915 0.4140930
196.8737 0.3526080
197.3558 0.3031770
197.8379 0.3644100
198.3200 0.5054610
198.8021 0.6290740
199.2842 0.9115310
199.7664 0.8668430
200.2485 0.7409340
200.7306 0.6512760
201.2127 0.5444170
201.6948 0.4447670
202.1769 0.3432250
202.6591 0.3016860
203.1412 0.4017980
203.6233 0.7006580
204.1054 0.8078670
204.5875 0.5478180
205.0696 1.4824000E-02
205.5518 0.2503880
206.0339 7.3397003E-02
206.5160 0.2266430
206.9981 0.3133110
207.4802 0.1112200
207.9623 5.5512000E-02
208.4445 0.3220680
208.9266 0.8890900
209.4087 1.176975
209.8908 1.129545
210.3729 0.9181870
210.8550 0.6931710
211.3372 0.4225990
211.8193 0.2581700
212.3014 0.2565090
212.7835 0.4165030
213.2656 0.5907760
213.7477 0.8137630
214.2299 1.005188
214.7120 1.050819
215.1941 0.8932430
215.6762 0.7438670
216.1583 0.6579840
216.6404 0.6399190
217.1226 0.6166020
217.6047 0.5685370
218.0868 0.5425540
218.5689 0.5972630
219.0510 0.7893460
219.5331 0.9453910
220.0153 1.005538
220.4974 0.9658100
220.9795 0.9391510
221.4616 0.9102930
221.9437 0.9105940
222.4258 1.007683
222.9080 1.304090
223.3901 1.466522
223.8722 1.309513
224.3543 0.7432800
224.8364 0.6629890
225.3185 1.350635
225.8007 2.259436
226.2828 2.659532
226.7649 2.228233
227.2470 1.922262
227.7291 2.043489
228.2112 2.662901
228.6934 3.145566
229.1755 3.459796
229.6576 3.647949
230.1397 3.842960
230.6218 4.208394
231.1039 4.302834
231.5861 3.911888
232.0682 2.915276
232.5503 2.140911
233.0324 1.647723
233.5145 1.327109
233.9966 1.040488
234.4788 0.7762680
234.9609 0.5811520
235.4430 0.4880390
235.9251 0.4447410
236.4072 0.4190580
236.8893 0.4096210
237.3715 0.4207320
237.8536 0.4607410
238.3357 0.5473260
238.8178 0.6322160
239.2999 0.7073140
239.7820 0.7739940
240.2642 0.8199840
240.7463 0.8638890
241.2284 0.8689350
241.7105 0.7758530
242.1926 0.5187860
242.6747 0.3062700
243.1569 0.2256880
243.6390 0.3100050
244.1211 0.3207240
244.6032 0.1997450
245.0853 5.4977998E-02
245.5674 1.9078000E-02
246.0496 0.1441020
246.5317 0.2690210
247.0138 0.3656090
247.4959 0.4351550
247.9780 0.4742470
248.4601 0.4822720
248.9423 0.4821910
249.4244 0.4925710
249.9065 0.4590770
250.3886 0.5003400
250.8707 0.6783160
251.3528 0.9915080
251.8350 1.221082
252.3171 1.312145
252.7992 1.376579
253.2813 1.549717
253.7634 1.932363
254.2455 2.189266
254.7277 2.158776
255.2098 1.830507
255.6919 1.914996
256.1740 2.611103
256.6561 3.469707
257.1382 4.086800
257.6204 4.487579
258.1025 4.596571
258.5846 4.359344
259.0667 3.788031
259.5488 3.087616
260.0309 2.157554
260.5131 1.265429
260.9952 0.6684890
261.4773 0.4236310
261.9594 0.3111770
262.4415 0.3520570
262.9236 0.5121330
263.4058 0.4939630
263.8879 0.2382280
264.3700 2.6194001E-02
264.8521 0.1229550
265.3342 8.1599997E-03
265.8163 0.1226730
266.2985 0.2723200
266.7806 0.4203820
267.2627 0.4483250
267.7448 0.3166380
268.2269 0.1469600
268.7090 2.1559999E-03
269.1912 0.1456300
269.6733 0.1419970
270.1554 9.5700003E-02
270.6375 0.4857150
271.1196 0.6756360
271.6017 0.6185900
272.0839 0.4886630
272.5660 0.3870090
273.0481 0.3098850
273.5302 0.2872220
274.0123 0.3422300
274.4944 0.4403920
274.9766 0.4913850
275.4587 0.5001510
275.9408 0.4442720
276.4229 0.2552440
276.9050 9.2517003E-02
277.3871 0.2492390
277.8693 0.1453000
278.3514 0.1108330
278.8335 0.2899000
279.3156 0.3881660
279.7977 0.4407780
280.2798 0.4500820
280.7620 0.4157090
281.2441 0.4039880
281.7262 0.4151750
282.2083 0.4549050
282.6904 0.5694440
283.1725 0.7690830
283.6547 0.8950050
284.1368 0.8172540
284.6189 0.5598160
285.1010 0.4162340
285.5831 0.4153890
286.0652 0.4650290
286.5474 0.4097410
287.0295 0.2525040
287.5116 0.1429410
287.9937 0.1886270
288.4758 0.3536460
288.9579 0.4281630
289.4401 0.4088880
289.9222 0.3252910
290.4043 0.1554570
290.8864 8.0026001E-02
291.3685 0.2110090
291.8506 0.1029740
292.3328 0.1501600
292.8149 0.2591810
293.2970 0.2167350
293.7791 0.1274630
294.2612 6.8972997E-02
294.7433 4.6448998E-02
295.2255 9.2211001E-02
295.7076 0.2883370
296.1897 0.5192920
296.6718 0.5086920
297.1539 0.2629990
297.6360 1.0083000E-02
298.1182 3.3654999E-02
298.6003 6.6748999E-02
299.0824 0.1496310
299.5645 0.1765580
300.0466 0.1596560
300.5287 7.5506002E-02
301.0109 6.0001999E-02
301.4930 0.1387090
301.9751 1.5154000E-02
302.4572 0.2053630
302.9393 0.3420910
303.4214 0.3486280
303.9036 0.2814740
304.3857 0.1383680
304.8678 4.8053000E-02
305.3499 0.1598110
305.8320 5.3699002E-02
306.3141 0.1415820
306.7963 0.2601150
307.2784 0.2509680
307.7605 0.2365990
308.2426 0.3442820
308.7247 0.5276650
309.2068 0.6758400
309.6890 0.7289890
310.1711 0.7239550
310.6532 0.6754810
311.1353 0.5740590
311.6174 0.4902960
312.0995 0.4561000
312.5817 0.4721420
313.0638 0.5381450
313.5459 0.7842400
314.0280 0.9834830
314.5101 0.9579940
314.9922 0.6832810
315.4744 0.4187880
315.9565 0.2427440
316.4386 0.1602140
316.9207 0.1782990
317.4028 0.4313880
317.8849 0.6633000
318.3671 0.7599430
318.8492 0.7253180
319.3313 0.6714150
319.8134 0.6171870
320.2955 0.5681950
320.7776 0.5292000
321.2598 0.4855350
321.7419 0.4663420
322.2240 0.4584430
322.7061 0.4678690
323.1882 0.5551840
323.6703 0.8495470
324.1525 1.131291
324.6346 1.272903
325.1167 1.099542
325.5988 1.007814
326.0809 1.075913
326.5630 1.253733
327.0452 1.396884
327.5273 1.533917
328.0094 1.628139
328.4915 1.642874
328.9736 1.510885
329.4557 1.445404
329.9379 1.457989
330.4200 1.534023
330.9021 1.652685
331.3842 1.861366
331.8663 2.050463
332.3484 2.187297
332.8306 2.261204
333.3127 2.334023
333.7948 2.380462
334.2769 2.447238
334.7590 2.591637
335.2411 2.863729
335.7233 3.104348
336.2054 3.247600
336.6875 3.286637
337.1696 3.521328
337.6517 4.039887
338.1339 4.599162
338.6160 4.971842
339.0981 5.110806
339.5802 5.313769
340.0623 5.635386
340.5444 6.044667
341.0266 6.399509
341.5087 6.681268
341.9908 7.018719
342.4729 7.450712
342.9550 7.973761
343.4371 8.723262
343.9193 9.653110
344.4014 10.90933
344.8835 12.82685
345.3656 15.40239
345.8477 18.16969
346.3298 21.11176
346.8120 24.11902
347.2941 26.56186
347.7762 28.41736
348.2583 29.87374
348.7404 30.99680
349.2225 31.87164
349.7047 32.89320
350.1868 34.38234
350.6689 36.01804
351.1510 37.14248
351.6331 37.76237
352.1152 38.45947
352.5974 39.69679
353.0795 41.34634
353.5616 43.15876
354.0437 44.92781
354.5258 47.00526
355.0079 49.60261
355.4901 52.77334
355.9722 56.79496
356.4543 61.62120
356.9364 67.48078
357.4185 74.73315
357.9006 83.59357
358.3828 93.38776
358.8649 104.2460
359.3470 115.7731
359.8291 127.2922
360.3112 137.9970
360.7933 148.9634
361.2755 161.6142
361.7576 176.5472
362.2397 189.5868
362.7218 204.4096
363.2039 214.6305
363.6860 213.1405
364.1682 190.6517
364.6503 163.2524
365.1324 133.5459
365.6145 101.7318
366.0966 74.98911
366.5787 55.37672
367.0609 40.65805
367.5430 29.39334
368.0251 23.27852
368.5072 18.42547
368.9893 15.04048
369.4714 12.82289
369.9536 10.94734
370.4357 9.522310
370.9178 8.331587
371.3999 7.294321
371.8820 6.379948
372.3641 5.641207
372.8463 5.144621
373.3284 4.789281
373.8105 4.416171
374.2926 4.005420
374.7747 3.615320
375.2568 3.238461
375.7390 2.872705
376.2211 2.667964
376.7032 2.675852
377.1853 2.731663
377.6674 2.675254
378.1495 2.495965
378.6317 2.289931
379.1138 2.067263
379.5959 1.833752
380.0780 1.560513
380.5601 1.236210
381.0422 1.018152
381.5244 1.136574
382.0065 1.501881
382.4886 1.573872
382.9707 1.243417
383.4528 0.7710950
383.9349 0.4858630
384.4171 0.3740320
384.8992 0.3553750
385.3813 0.4740480
385.8634 0.6329540
386.3455 0.6416430
386.8276 0.4889150
387.3098 0.3210950
387.7919 0.2563060
388.2740 0.2637680
388.7561 0.2906290
389.2382 0.3489110
389.7203 0.3901220
390.2025 0.3408070
390.6846 0.2247560
391.1667 0.1536120
391.6488 0.2872090
392.1309 0.4399760
392.6130 0.4261710
393.0952 9.6263997E-02
393.5773 0.1478130
394.0594 5.6426000E-02
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395.5057 0.5052610
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397.4342 0.7119170
397.9163 0.5081120
398.3984 0.2482300
398.8806 8.9386001E-02
399.3627 0.1046430
399.8448 0.1516160
400.3269 0.2565110
400.8090 0.4000090
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401.7733 0.2370530
402.2554 4.9807999E-02
402.7375 6.9030002E-03
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403.7017 0.2178920
404.1838 0.1311090
404.6660 2.2190999E-02
405.1481 7.4378997E-02
405.6302 2.2179999E-03
406.1123 7.5925000E-02
406.5944 9.4778001E-02
407.0765 6.2178001E-02
407.5587 5.8901001E-02
408.0408 9.4068997E-02
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417.2010 0.4827990
417.6831 0.5447670
418.1652 0.3966990
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419.1295 0.1307370
419.6116 6.9815002E-02
420.0937 2.7698999E-02
420.5758 3.1523000E-02
421.0579 5.9679998E-03
421.5400 0.1195980
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428.2897 0.1462840
428.7718 0.1915630
429.2539 7.6537997E-02
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462.5200 1.365769
463.0021 1.467356
463.4842 1.562254
463.9663 1.612479
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466.8590 1.678478
467.3411 1.738045
467.8232 1.698912
468.3054 1.752014
468.7875 1.960546
469.2696 2.250542
469.7517 2.442086
470.2338 2.475911
470.7159 2.518138
471.1981 2.624081
471.6802 2.795086
472.1623 2.999064
472.6444 3.241457
473.1265 3.493946
473.6086 3.705903
474.0908 3.875882
474.5729 4.114264
475.0550 4.428569
475.5371 4.826329
476.0192 5.307391
476.5013 5.879295
476.9835 6.579280
477.4656 7.468596
477.9477 8.490477
478.4298 9.537713
478.9119 10.60251
479.3940 11.76835
479.8762 13.13872
480.3583 14.64533
480.8404 16.21996
481.3225 18.00594
481.8046 19.64571
482.2867 20.86646
482.7689 21.79191
483.2510 22.73893
483.7331 23.80146
484.2152 24.91991
484.6973 26.06190
485.1794 27.21115
485.6616 28.46160
486.1437 29.73960
486.6258 31.16392
487.1079 32.82629
487.5900 34.52094
488.0721 36.82860
488.5543 39.96092
489.0364 43.68233
489.5185 47.28183
490.0006 50.62160
490.4827 54.13941
490.9648 57.98945
491.4470 62.18217
491.9291 66.59052
492.4112 71.22138
492.8933 75.93083
493.3754 80.74702
493.8575 85.57342
494.3397 90.05457
494.8218 94.39790
495.3039 97.73120
495.7860 98.98148
496.2681 98.19511
496.7502 95.53535
497.2324 90.58397
497.7145 84.08541
498.1966 76.28864
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