#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:18:50 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1078 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000520.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_1000520
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        '3 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            R120133.rod
_rod_data_source.block           3500000
_rod_database.code               1000520
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
200.2485 0.0000000E+00
200.7306 7.0142001E-02
201.2127 0.2817920
201.6948 0.3819420
202.1769 0.3599840
202.6591 0.2355690
203.1412 0.1533600
203.6233 0.2723040
204.1054 0.3668520
204.5875 0.4257690
205.0696 0.5223170
205.5518 0.4919990
206.0339 0.2887300
206.5160 6.0098000E-02
206.9981 4.5106001E-02
207.4802 1.5881000E-02
207.9623 6.5654002E-02
208.4445 0.2082820
208.9266 0.4117290
209.4087 0.5472220
209.8908 0.5685380
210.3729 0.5415460
210.8550 0.5369200
211.3372 0.5528160
211.8193 0.5668820
212.3014 0.5630670
212.7835 0.5468650
213.2656 0.5488000
213.7477 0.5685030
214.2299 0.5883990
214.7120 0.6054130
215.1941 0.6339240
215.6762 0.6595840
216.1583 0.7024300
216.6404 0.7722770
217.1226 0.7411920
217.6047 0.5498000
218.0868 0.3483860
218.5689 0.3555350
219.0510 0.6771940
219.5331 0.8629730
220.0153 0.8710780
220.4974 0.6997450
220.9795 0.5936950
221.4616 0.5064210
221.9437 0.4119180
222.4258 0.3530360
222.9080 0.3617380
223.3901 0.3811610
223.8722 0.4412340
224.3543 0.5591600
224.8364 0.6087020
225.3185 0.5587370
225.8007 0.4688880
226.2828 0.4108090
226.7649 0.3762750
227.2470 0.3956960
227.7291 0.5035220
228.2112 0.7264980
228.6934 0.8328570
229.1755 0.7684100
229.6576 0.6360700
230.1397 0.5774510
230.6218 0.6554210
231.1039 0.6878760
231.5861 0.6097990
232.0682 0.3895260
232.5503 0.2567110
233.0324 0.2544210
233.5145 0.3070590
233.9966 0.3205040
234.4788 0.2806720
234.9609 0.2268900
235.4430 0.1656830
235.9251 9.4917998E-02
236.4072 2.7283000E-02
236.8893 5.8933999E-02
237.3715 0.1188270
237.8536 9.0158999E-02
238.3357 0.1003620
238.8178 0.2461720
239.2999 0.2917240
239.7820 0.2302600
240.2642 0.1560110
240.7463 5.6644998E-02
241.2284 3.1801999E-02
241.7105 7.4429996E-02
242.1926 6.8953998E-02
242.6747 1.6767999E-02
243.1569 0.1322480
243.6390 0.3862780
244.1211 0.4688810
244.6032 0.3022140
245.0853 7.1686998E-02
245.5674 1.3412000E-02
246.0496 0.2461850
246.5317 0.4369540
247.0138 0.5048250
247.4959 0.4332920
247.9780 0.3931850
248.4601 0.4110410
248.9423 0.4608270
249.4244 0.5172940
249.9065 0.5410130
250.3886 0.5697570
250.8707 0.6291220
251.3528 0.7117380
251.8350 0.8270980
252.3171 0.9918360
252.7992 1.171166
253.2813 1.333771
253.7634 1.434612
254.2455 1.616646
254.7277 1.940618
255.2098 2.411508
255.6919 2.774076
256.1740 2.943425
256.6561 3.109530
257.1382 3.515280
257.6204 4.409848
258.1025 4.961051
258.5846 4.942994
259.0667 4.378145
259.5488 3.660569
260.0309 2.672908
260.5131 1.725102
260.9952 1.131117
261.4773 1.005750
261.9594 0.8889140
262.4415 0.6554140
262.9236 0.3393270
263.4058 0.3585210
263.8879 0.8828470
264.3700 1.451187
264.8521 1.682593
265.3342 1.474931
265.8163 1.298455
266.2985 1.225462
266.7806 1.237783
267.2627 1.232180
267.7448 1.199512
268.2269 1.166579
268.7090 1.161796
269.1912 1.200300
269.6733 1.199211
270.1554 1.140927
270.6375 1.037229
271.1196 0.9402260
271.6017 0.8571040
272.0839 0.7613290
272.5660 0.6273550
273.0481 0.4440930
273.5302 0.2879110
274.0123 0.1554860
274.4944 5.9657000E-02
274.9766 5.5114001E-02
275.4587 0.1653190
275.9408 0.2726320
276.4229 0.3041250
276.9050 0.2567290
277.3871 0.1861390
277.8693 8.2336999E-02
278.3514 2.7890000E-02
278.8335 8.6102001E-02
279.3156 9.0484999E-02
279.7977 5.6127001E-02
280.2798 2.5534000E-02
280.7620 0.1546280
281.2441 0.2593840
281.7262 0.3399930
282.2083 0.3892790
282.6904 0.3825900
283.1725 0.3158570
283.6547 0.2441540
284.1368 0.2057210
284.6189 0.1951810
285.1010 0.1264930
285.5831 2.2561001E-02
286.0652 0.1709590
286.5474 0.1769350
287.0295 4.4291999E-02
287.5116 7.1345001E-02
287.9937 7.5653002E-02
288.4758 4.1069998E-03
288.9579 7.5710001E-03
289.4401 7.1950004E-02
289.9222 0.1864200
290.4043 0.2979050
290.8864 0.4035920
291.3685 0.4734550
291.8506 0.5042720
292.3328 0.4886360
292.8149 0.3720100
293.2970 0.1441680
293.7791 7.0099004E-02
294.2612 0.1176600
294.7433 3.7634000E-02
295.2255 3.2249998E-02
295.7076 5.5163000E-02
296.1897 4.9887002E-02
296.6718 2.2557000E-02
297.1539 2.7437000E-02
297.6360 8.0321997E-02
298.1182 0.1447000
298.6003 0.2002580
299.0824 0.1875050
299.5645 3.8284000E-02
300.0466 0.1377420
300.5287 0.1541950
301.0109 3.4046002E-02
301.4930 7.1052000E-02
301.9751 2.9539999E-03
302.4572 0.1442390
302.9393 0.1952430
303.4214 6.7619003E-02
303.9036 7.3252000E-02
304.3857 3.2869000E-02
304.8678 0.1450060
305.3499 0.3036390
305.8320 0.3163940
306.3141 0.2680430
306.7963 0.2620830
307.2784 0.3246500
307.7605 0.4032510
308.2426 0.4734620
308.7247 0.5279350
309.2068 0.5489760
309.6890 0.4951310
310.1711 0.4216160
310.6532 0.3717800
311.1353 0.3493780
311.6174 0.3566470
312.0995 0.4244790
312.5817 0.5188600
313.0638 0.5858670
313.5459 0.5896470
314.0280 0.5701070
314.5101 0.5441450
314.9922 0.5120290
315.4744 0.4931670
315.9565 0.4791310
316.4386 0.4897990
316.9207 0.5475980
317.4028 0.7368180
317.8849 0.9041090
318.3671 0.9743320
318.8492 0.9514080
319.3313 0.9273420
319.8134 0.8920340
320.2955 0.8892160
320.7776 0.9524700
321.2598 1.173540
321.7419 1.375420
322.2240 1.502738
322.7061 1.569148
323.1882 1.647512
323.6703 1.785140
324.1525 1.915635
324.6346 1.996374
325.1167 1.894854
325.5988 1.919297
326.0809 2.197236
326.5630 2.629810
327.0452 2.947062
327.5273 3.027411
328.0094 3.078051
328.4915 3.167040
328.9736 3.297801
329.4557 3.458374
329.9379 3.681470
330.4200 3.924801
330.9021 4.113460
331.3842 4.185175
331.8663 4.284787
332.3484 4.439131
332.8306 4.637859
333.3127 4.954932
333.7948 5.472112
334.2769 6.034784
334.7590 6.446560
335.2411 6.601105
335.7233 6.854245
336.2054 7.306759
336.6875 7.945560
337.1696 8.472389
337.6517 8.815930
338.1339 9.192468
338.6160 9.807591
339.0981 10.73255
339.5802 11.57802
340.0623 12.34399
340.5444 12.96391
341.0266 13.14165
341.5087 12.83003
341.9908 12.32033
342.4729 11.66911
342.9550 10.88350
343.4371 10.37978
343.9193 10.16269
344.4014 10.29192
344.8835 10.82851
345.3656 11.76792
345.8477 13.22321
346.3298 15.16847
346.8120 17.66733
347.2941 21.02923
347.7762 25.37415
348.2583 30.13386
348.7404 34.83615
349.2225 39.44383
349.7047 43.78494
350.1868 47.52755
350.6689 51.06569
351.1510 55.17586
351.6331 59.83290
352.1152 64.73711
352.5974 69.43639
353.0795 74.23405
353.5616 79.60357
354.0437 85.21413
354.5258 92.00475
355.0079 100.5310
355.4901 110.9441
355.9722 124.0561
356.4543 139.4895
356.9364 158.2618
357.4185 181.8598
357.9006 211.1307
358.3828 243.4530
358.8649 276.9195
359.3470 312.4562
359.8291 352.2146
360.3112 394.5194
360.7933 443.2516
361.2755 504.3989
361.7576 580.7231
362.2397 652.5717
362.7218 739.5695
363.2039 808.5327
363.6860 822.4327
364.1682 739.8292
364.6503 631.0624
365.1324 503.9537
365.6145 360.0478
366.0966 244.0915
366.5787 172.7355
367.0609 125.7739
367.5430 90.25957
368.0251 71.30352
368.5072 56.35065
368.9893 46.10384
369.4714 39.54393
369.9536 33.83673
370.4357 29.13663
370.9178 25.11636
371.3999 21.70384
371.8820 18.92512
372.3641 16.64203
372.8463 15.00727
373.3284 13.79486
373.8105 12.64508
374.2926 11.53545
374.7747 10.52000
375.2568 9.616538
375.7390 8.822259
376.2211 8.081624
376.7032 7.374977
377.1853 6.746725
377.6674 6.244708
378.1495 5.881679
378.6317 5.514401
379.1138 5.103994
379.5959 4.675526
380.0780 4.282475
380.5601 3.925151
381.0422 3.624202
381.5244 3.408224
382.0065 3.265154
382.4886 3.155382
382.9707 3.091120
383.4528 3.008585
383.9349 2.767119
384.4171 2.400964
384.8992 2.098356
385.3813 1.980979
385.8634 1.972861
386.3455 1.966433
386.8276 1.960834
387.3098 1.901105
387.7919 1.680116
388.2740 1.378017
388.7561 1.138649
389.2382 1.010265
389.7203 0.9590230
390.2025 0.9947820
390.6846 1.099120
391.1667 1.186262
391.6488 1.230943
392.1309 1.224243
392.6130 1.147399
393.0952 0.9620610
393.5773 0.7872070
394.0594 0.6518100
394.5415 0.5646420
395.0236 0.5419400
395.5057 0.6831510
395.9879 0.8070500
396.4700 0.8326830
396.9521 0.7402330
397.4342 0.6427450
397.9163 0.5181850
398.3984 0.4151570
398.8806 0.3780030
399.3627 0.4917450
399.8448 0.5777650
400.3269 0.6175410
400.8090 0.6131290
401.2911 0.5778860
401.7733 0.4839970
402.2554 0.3918520
402.7375 0.3315320
403.2196 0.3067300
403.7017 0.3067870
404.1838 0.3407030
404.6660 0.3924990
405.1481 0.4428450
405.6302 0.5069390
406.1123 0.5120940
406.5944 0.3965420
407.0765 0.1704910
407.5587 8.4469996E-02
408.0408 0.1642650
408.5229 0.2826190
409.0050 0.2944730
409.4871 0.2089430
409.9692 0.1675600
410.4514 0.2266760
410.9335 0.3183330
411.4156 0.2643570
411.8977 8.0463000E-02
412.3798 5.5819999E-02
412.8619 3.3261999E-02
413.3441 0.2432700
413.8262 0.3792510
414.3083 0.4195250
414.7904 0.3869250
415.2725 0.2337740
415.7546 2.6642000E-02
416.2368 0.1002860
416.7189 1.0970000E-02
417.2010 0.1585730
417.6831 0.1763220
418.1652 6.7270003E-02
418.6473 6.2141001E-02
419.1295 0.2102950
419.6116 0.3241110
420.0937 0.3511770
420.5758 0.2370670
421.0579 9.6885003E-02
421.5400 8.8884003E-02
422.0222 0.2759800
422.5043 0.3601400
422.9864 0.2024610
423.4685 3.6975998E-02
423.9506 3.4510002E-02
424.4327 4.1414000E-02
424.9149 5.0733998E-02
425.3970 9.0104997E-02
425.8791 0.2586360
426.3612 0.3320130
426.8433 0.2452140
427.3254 0.1651150
427.8076 0.1147580
428.2897 9.1151997E-02
428.7718 7.5909004E-02
429.2539 6.9146000E-02
429.7360 7.0920996E-02
430.2181 9.2775002E-02
430.7003 0.1455560
431.1824 0.1375710
431.6645 4.5963001E-02
432.1466 7.4901000E-02
432.6287 0.1257840
433.1108 0.1050680
433.5930 8.5690998E-02
434.0751 9.9992000E-02
434.5572 0.1363940
435.0393 0.1494770
435.5214 0.1383910
436.0035 0.1374950
436.4857 0.2084270
436.9678 0.3123440
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437.9320 0.2209240
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442.7532 0.9744380
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443.7174 0.9902200
444.1995 1.217108
444.6816 1.435339
445.1638 1.596667
445.6459 1.706064
446.1280 1.795893
446.6101 1.915154
447.0922 1.978936
447.5743 1.925701
448.0565 1.650173
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449.0207 1.637306
449.5028 1.852543
449.9849 2.012270
450.4670 2.089551
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451.9134 2.461236
452.3955 2.558142
452.8776 2.579483
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454.3240 2.749184
454.8061 2.788262
455.2882 2.750417
455.7703 2.657128
456.2524 2.542911
456.7346 2.403085
457.2167 2.220371
457.6988 1.958747
458.1809 1.659582
458.6630 1.356522
459.1451 1.057125
459.6273 0.8405860
460.1094 0.8083230
460.5915 0.8835730
461.0736 0.9713510
461.5557 1.057635
462.0378 1.139338
462.5200 1.214888
463.0021 1.284967
463.4842 1.349415
463.9663 1.391397
464.4484 1.442791
464.9305 1.502585
465.4127 1.567841
465.8948 1.702958
466.3769 2.057829
466.8590 2.404604
467.3411 2.576098
467.8232 2.298973
468.3054 2.200714
468.7875 2.391398
469.2696 2.757053
469.7517 3.013846
470.2338 3.093807
470.7159 3.185132
471.1981 3.354988
471.6802 3.607292
472.1623 3.834995
472.6444 4.030168
473.1265 4.214977
473.6086 4.408714
474.0908 4.605004
474.5729 4.801515
475.0550 4.991455
475.5371 5.171795
476.0192 5.300540
476.5013 5.389569
476.9835 5.550900
477.4656 5.907937
477.9477 6.367584
478.4298 6.762670
478.9119 7.084468
479.3940 7.447083
479.8762 7.896762
480.3583 8.449731
480.8404 9.124023
481.3225 9.910642
481.8046 10.84177
482.2867 11.97416
482.7689 13.26998
483.2510 14.63314
483.7331 16.07492
484.2152 17.54616
484.6973 18.98840
485.1794 20.35371
485.6616 21.95659
486.1437 23.74613
486.6258 25.82233
487.1079 28.29877
487.5900 31.34385
488.0721 34.50915
488.5543 37.64662
489.0364 40.90776
489.5185 44.66925
490.0006 48.86384
490.4827 53.67211
490.9648 59.20011
491.4470 65.43468
491.9291 71.81615
492.4112 78.26073
492.8933 85.11076
493.3754 92.79561
493.8575 101.2178
494.3397 110.1485
494.8218 120.1098
495.3039 129.3109
495.7860 136.1734
496.2681 140.3001
496.7502 140.3350
497.2324 134.4572
497.7145 124.8406
498.1966 112.5262
498.6787 97.48985
499.1608 83.03970
499.6429 70.08531
500.1251 58.84589
500.6072 49.17677
501.0893 41.33969
501.5714 34.85770
502.0535 29.92148
502.5356 26.22563
503.0178 23.03428
503.4999 20.36188
503.9820 18.05884
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