#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:38:28 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1206 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000620.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_1000620
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 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            R120133.rod
_rod_data_source.block           3500000
_rod_database.code               1000620
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
171.2309 0.0000000E+00
171.7130 0.5006480
172.1951 0.9524610
172.6772 1.115448
173.1594 1.149879
173.6415 0.9429700
174.1236 0.5432050
174.6057 2.4506001E-02
175.0878 3.2088999E-02
175.5699 1.473442
176.0521 2.654289
176.5342 2.634171
177.0163 1.933006
177.4984 1.259949
177.9805 1.182709
178.4626 1.736069
178.9448 1.794067
179.4269 0.8938450
179.9090 0.1876680
180.3911 1.9089000E-02
180.8732 0.2441860
181.3553 0.7400740
181.8375 1.455872
182.3196 2.683922
182.8017 3.127769
183.2838 3.143471
183.7659 2.946861
184.2480 2.443130
184.7301 1.741150
185.2123 1.221367
185.6944 1.345238
186.1765 2.262100
186.6586 2.733620
187.1407 2.517693
187.6228 2.255959
188.1050 1.928490
188.5871 1.611763
189.0692 1.359421
189.5513 1.115143
190.0334 0.9064480
190.5155 0.7877430
190.9977 0.8632510
191.4798 0.9598160
191.9619 0.7621920
192.4440 9.3474999E-02
192.9261 0.4906200
193.4082 0.2196430
193.8904 0.6509320
194.3725 1.414146
194.8546 1.876114
195.3367 2.136780
195.8188 2.293488
196.3009 2.364937
196.7831 2.389030
197.2652 2.320274
197.7473 2.213371
198.2294 2.219349
198.7115 2.538532
199.1936 3.063976
199.6758 3.314774
200.1579 3.208820
200.6400 2.891781
201.1221 2.401379
201.6042 1.787289
202.0863 1.168007
202.5685 0.5645790
203.0506 9.8190000E-03
203.5327 0.3315010
204.0148 0.4010730
204.4969 0.1862140
204.9790 0.6090320
205.4612 1.722813
205.9433 2.570908
206.4254 2.603104
206.9075 1.769554
207.3896 1.090618
207.8717 0.5565150
208.3539 0.1996380
208.8360 1.9791000E-02
209.3181 3.0964000E-02
209.8002 0.3062210
210.2823 1.005516
210.7644 2.255650
211.2466 2.744637
211.7287 1.787048
212.2108 0.7885320
212.6929 0.2619060
213.1750 0.1996040
213.6571 0.3412970
214.1393 0.4574740
214.6214 0.5327380
215.1035 0.7050900
215.5856 1.030266
216.0677 1.379036
216.5498 1.815483
217.0320 2.262852
217.5141 2.439526
217.9962 2.004543
218.4783 0.8376920
218.9604 0.2831990
219.4425 0.6433370
219.9247 1.282925
220.4068 1.945507
220.8889 2.569714
221.3710 3.043873
221.8531 3.227631
222.3352 3.091850
222.8174 3.113682
223.2995 3.600861
223.7816 4.082924
224.2637 3.888802
224.7458 3.134327
225.2279 2.813030
225.7100 4.004848
226.1922 6.461487
226.6743 8.309708
227.1564 9.212643
227.6385 9.645557
228.1206 9.965710
228.6027 10.17569
229.0849 10.28614
229.5670 10.25343
230.0491 10.02847
230.5312 9.469814
231.0133 8.289509
231.4954 6.904243
231.9776 5.735687
232.4597 4.782429
232.9418 4.049328
233.4239 3.662403
233.9060 3.482635
234.3881 3.309895
234.8703 3.028378
235.3524 2.786751
235.8345 2.837925
236.3166 3.258018
236.7987 3.659256
237.2808 3.629246
237.7630 3.526901
238.2451 3.826786
238.7272 4.842556
239.2093 6.099937
239.6914 6.863945
240.1735 7.077774
240.6557 6.960827
241.1378 6.140209
241.6199 5.236359
242.1020 4.914009
242.5841 5.475239
243.0662 6.487953
243.5484 7.160240
244.0305 7.311855
244.5126 7.522339
244.9947 8.217117
245.4768 8.953682
245.9589 9.233997
246.4410 8.850811
246.9232 8.194008
247.4053 7.889908
247.8874 8.154068
248.3695 8.262516
248.8516 7.944523
249.3337 7.531914
249.8159 7.248596
250.2980 7.155415
250.7801 7.195129
251.2622 7.360249
251.7443 7.651299
252.2264 8.099144
252.7086 8.598991
253.1907 9.284779
253.6728 10.17766
254.1549 11.31221
254.6370 12.83533
255.1191 15.10359
255.6013 18.74193
256.0834 21.74737
256.5655 25.04887
257.0476 27.19273
257.5297 26.95569
258.0118 24.25436
258.4940 20.15149
258.9761 15.89523
259.4582 10.95588
259.9403 7.315208
260.4224 5.089375
260.9045 3.713531
261.3867 3.107185
261.8688 3.126465
262.3509 3.390217
262.8330 3.439438
263.3151 3.120216
263.7972 3.071022
264.2794 3.319626
264.7615 3.744129
265.2436 4.367565
265.7257 5.132984
266.2078 5.897655
266.6899 6.540260
267.1721 7.082546
267.6542 7.359623
268.1363 7.444679
268.6184 7.265907
269.1005 6.699024
269.5826 5.801983
270.0648 4.755943
270.5469 3.675125
271.0290 2.563419
271.5111 1.710361
271.9932 1.157635
272.4753 0.7577130
272.9575 0.5469090
273.4396 0.4541820
273.9217 0.2946210
274.4038 8.1809998E-02
274.8859 0.6401020
275.3680 0.9242940
275.8501 0.9871790
276.3322 0.8115880
276.8144 0.2177050
277.2965 0.6356240
277.7786 1.431866
278.2607 2.036728
278.7428 2.399277
279.2249 2.240959
279.7071 0.8510860
280.1892 0.1284520
280.6713 7.2250001E-02
281.1534 0.9159360
281.6355 1.424412
282.1176 1.150524
282.5998 0.3981250
283.0819 5.7659000E-02
283.5640 0.1316990
284.0461 0.1306990
284.5282 0.1206280
285.0103 7.0320003E-02
285.4925 0.1169470
285.9746 0.4949990
286.4567 0.8812220
286.9388 0.9160270
287.4209 0.4592020
287.9030 0.1614990
288.3852 0.2082210
288.8673 0.4344980
289.3494 0.6814840
289.8315 0.9176790
290.3136 1.084625
290.7957 1.071026
291.2779 0.8406560
291.7600 0.7222790
292.2421 0.8990290
292.7242 1.115314
293.2063 1.082302
293.6884 0.7680440
294.1706 0.4196890
294.6527 0.2454870
295.1348 0.2581480
295.6169 0.3454130
296.0990 0.5724260
296.5811 0.8236690
297.0633 1.026009
297.5454 1.173199
298.0275 1.276611
298.5096 1.384079
298.9917 1.442089
299.4738 1.241245
299.9560 0.4300880
300.4381 0.3139880
300.9202 0.5086940
301.4023 0.2578200
301.8844 9.8778002E-02
302.3665 0.4248920
302.8487 0.9395330
303.3308 0.7531320
303.8129 0.5767520
304.2950 1.815865
304.7771 2.427742
305.2592 2.531223
305.7414 2.396431
306.2235 2.077251
306.7056 1.651917
307.1877 1.232864
307.6698 0.7576330
308.1519 0.4786070
308.6341 0.5541570
309.1162 0.8635640
309.5983 1.252071
310.0804 1.710934
310.5625 2.105911
311.0446 2.187267
311.5268 1.944584
312.0089 1.800903
312.4910 1.922565
312.9731 2.147278
313.4552 2.289215
313.9373 2.320854
314.4195 2.295357
314.9016 2.224495
315.3837 2.119728
315.8658 2.122410
316.3479 2.334049
316.8300 2.593632
317.3121 2.718079
317.7943 2.720612
318.2764 2.848217
318.7585 3.341961
319.2406 4.089596
319.7227 4.554829
320.2048 4.646126
320.6870 4.560986
321.1691 4.160995
321.6512 3.611950
322.1333 3.577866
322.6154 4.525562
323.0975 5.992786
323.5797 6.784370
324.0618 6.773552
324.5439 6.535877
325.0260 5.954754
325.5081 5.327869
325.9902 5.328365
326.4724 6.265957
326.9545 7.523289
327.4366 8.074966
327.9187 7.797123
328.4008 7.698223
328.8829 7.941635
329.3651 8.464249
329.8472 9.255577
330.3293 10.31425
330.8114 11.46595
331.2935 12.52030
331.7756 13.46713
332.2578 14.61957
332.7399 15.82427
333.2220 17.33010
333.7041 19.32795
334.1862 21.82211
334.6683 24.76928
335.1505 28.09764
335.6326 31.82179
336.1147 35.91989
336.5968 40.28801
337.0789 45.11573
337.5610 50.94830
338.0432 57.31705
338.5253 63.50928
339.0074 69.50834
339.4895 74.36370
339.9716 75.08471
340.4537 70.70669
340.9359 64.77124
341.4180 56.39371
341.9001 47.37593
342.3822 39.85741
342.8643 34.47247
343.3464 31.06047
343.8286 29.54025
344.3107 30.54591
344.7928 32.02147
345.2749 34.11240
345.7570 36.55263
346.2391 39.14456
346.7213 41.86135
347.2034 44.81026
347.6855 48.00821
348.1676 51.44950
348.6497 55.62387
349.1318 60.20164
349.6140 65.68398
350.0961 71.67238
350.5782 78.67616
351.0603 87.76305
351.5424 99.49495
352.0245 113.7887
352.5067 130.6224
352.9888 149.0475
353.4709 171.1304
353.9530 195.4979
354.4351 224.2328
354.9172 259.0369
355.3994 300.6534
355.8815 350.3257
356.3636 410.0147
356.8457 476.7140
357.3278 562.6569
357.8099 660.4055
358.2920 780.7429
358.7741 928.4982
359.2563 1105.818
359.7384 1315.394
360.2205 1566.557
360.7026 1866.882
361.1847 2134.659
361.6668 2470.428
362.1490 2673.363
362.6311 2653.102
363.1132 2450.850
363.5953 2129.511
364.0774 1716.079
364.5595 1246.355
365.0417 872.7852
365.5238 632.9646
366.0059 450.1978
366.4880 332.4864
366.9701 255.4126
367.4522 200.7775
367.9344 161.7051
368.4165 133.8900
368.8986 111.3875
369.3807 95.32950
369.8628 81.87800
370.3449 71.32051
370.8271 62.74302
371.3092 56.17227
371.7913 51.28536
372.2734 47.06387
372.7555 42.59805
373.2376 37.92706
373.7198 34.15234
374.2019 31.81660
374.6840 29.77967
375.1661 27.81704
375.6482 25.84511
376.1303 23.71816
376.6125 21.27487
377.0946 18.81784
377.5767 17.08444
378.0588 16.33398
378.5409 15.57786
379.0230 14.60212
379.5052 13.47903
379.9873 12.14746
380.4694 10.60336
380.9515 9.193634
381.4336 8.348190
381.9157 8.053333
382.3979 7.719051
382.8800 7.225117
383.3621 6.732597
383.8442 6.390499
384.3263 6.152279
384.8084 5.836792
385.2906 5.319672
385.7727 4.666420
386.2548 3.925621
386.7369 2.984222
387.2190 2.378960
387.7011 2.830906
388.1833 3.705029
388.6654 4.079510
389.1475 3.634560
389.6296 2.926762
390.1117 2.396584
390.5938 2.026115
391.0760 1.684322
391.5581 1.303169
392.0402 0.9694670
392.5223 0.7896840
393.0044 0.7595020
393.4865 0.8389170
393.9687 1.071552
394.4508 1.385746
394.9329 1.729923
395.4150 2.118870
395.8971 2.308735
396.3792 1.904465
396.8614 1.004150
397.3435 0.6868780
397.8256 1.544548
398.3077 2.517307
398.7898 2.980572
399.2719 2.978500
399.7540 2.683491
400.2361 2.110069
400.7183 1.413990
401.2004 1.078442
401.6825 1.274189
402.1646 1.464466
402.6467 1.678360
403.1288 1.783890
403.6110 1.524899
404.0931 0.8729930
404.5752 0.1950950
405.0573 5.9390999E-02
405.5394 0.2262460
406.0215 0.3791310
406.5037 0.3086010
406.9858 0.2099650
407.4679 0.1420360
407.9500 0.1245800
408.4321 0.2105030
408.9142 0.4547690
409.3964 0.7764400
409.8785 0.8010900
410.3606 0.1746370
410.8427 0.3013740
411.3248 0.4679490
411.8069 0.5096020
412.2891 0.6244680
412.7712 0.8553390
413.2533 1.074808
413.7354 1.112522
414.2175 0.9408590
414.6996 0.6963940
415.1818 6.8810001E-02
415.6639 0.3391490
416.1460 0.1066170
416.6281 0.5488720
417.1102 1.108763
417.5923 1.267736
418.0745 1.070419
418.5566 0.5910340
419.0387 0.4236790
419.5208 1.144650
420.0029 1.104828
420.4850 0.7881260
420.9672 0.6588940
421.4493 0.8345090
421.9314 0.9978140
422.4135 0.7243460
422.8956 4.6471000E-02
423.3777 0.3509960
423.8599 0.2104230
424.3420 2.0842001E-02
424.8241 5.5930998E-02
425.3062 0.3494910
425.7883 0.5262050
426.2704 0.3876300
426.7526 7.8775004E-02
427.2347 0.1927110
427.7168 0.4245830
428.1989 0.6802460
428.6810 1.080276
429.1631 1.471617
429.6453 1.525883
430.1274 1.083122
430.6095 0.6645530
431.0916 0.5538540
431.5737 0.6458400
432.0558 0.7190060
432.5380 0.7107600
433.0201 0.7357080
433.5022 0.9641360
433.9843 1.437733
434.4664 1.746359
434.9485 1.830231
435.4307 1.784409
435.9128 1.544319
436.3949 1.205158
436.8770 1.076900
437.3591 1.372166
437.8412 1.948082
438.3234 2.254183
438.8055 1.836086
439.2876 1.731895
439.7697 2.194506
440.2518 2.896706
440.7339 3.558649
441.2160 4.109020
441.6982 4.612309
442.1803 5.128021
442.6624 5.649685
443.1445 6.240913
443.6266 6.910927
444.1087 7.641594
444.5909 8.522312
445.0730 9.437695
445.5551 10.21100
446.0372 10.73911
446.5193 11.10579
447.0014 11.42706
447.4836 11.55963
447.9657 12.07852
448.4478 13.19739
448.9299 14.66853
449.4120 16.69212
449.8941 19.11460
450.3763 21.04090
450.8584 21.57630
451.3405 21.00768
451.8226 20.52794
452.3047 20.21052
452.7868 19.85294
453.2690 19.32290
453.7511 18.67945
454.2332 18.03080
454.7153 17.53416
455.1974 16.77597
455.6795 15.16221
456.1617 12.92264
456.6438 11.05569
457.1259 9.887627
457.6080 9.088848
458.0901 8.244545
458.5722 7.346037
459.0544 6.638609
459.5365 6.179090
460.0186 5.922865
460.5007 5.925636
460.9828 6.133305
461.4649 6.286192
461.9471 6.205107
462.4292 5.965157
462.9113 5.884876
463.3934 6.276337
463.8755 6.434734
464.3576 5.906677
464.8398 5.309563
465.3219 5.338516
465.8040 6.092411
466.2861 7.134430
466.7682 8.049309
467.2503 8.883694
467.7325 9.187138
468.2146 7.991674
468.6967 7.276768
469.1788 7.849453
469.6609 9.196098
470.1430 10.57330
470.6252 11.65952
471.1073 12.49806
471.5894 13.16098
472.0715 13.64769
472.5536 14.03034
473.0357 14.14085
473.5179 14.31268
474.0000 14.79197
474.4821 15.48945
474.9642 16.14807
475.4463 16.43896
475.9284 16.70323
476.4106 17.83651
476.8927 20.01001
477.3748 21.94977
477.8569 22.75808
478.3390 23.16820
478.8211 24.31222
479.3033 26.33126
479.7854 28.72034
480.2675 31.30239
480.7496 34.06404
481.2317 36.91730
481.7138 39.87041
482.1959 43.14310
482.6780 46.89725
483.1602 51.17682
483.6423 56.00464
484.1244 61.29782
484.6065 67.19855
485.0886 73.29457
485.5707 80.14028
486.0529 88.67069
486.5350 99.25510
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