#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:36:32 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1187 $
#$URL: svn://172.16.1.111/rod/cif/1/00/06/1000603.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_1000603
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 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            R120123.rod
_rod_data_source.block           3500000
_rod_database.code               1000603
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
140.8576 0.0000000E+00
141.3397 2.0935001E-02
141.8218 5.0156001E-02
142.3039 1.5144000E-02
142.7860 5.0514001E-02
143.2681 0.2489550
143.7503 0.4288100
144.2324 0.5219570
144.7145 0.6928480
145.1966 1.076347
145.6787 1.563583
146.1608 1.997169
146.6430 2.247040
147.1251 2.327934
147.6072 2.161758
148.0893 1.166595
148.5714 0.2864530
149.0535 0.2797700
149.5357 1.149826
150.0178 2.137474
150.4999 2.614449
150.9820 2.348518
151.4641 2.234772
151.9462 2.432640
152.4284 2.786621
152.9105 3.217041
153.3926 3.629848
153.8747 3.980579
154.3568 4.045376
154.8389 3.633057
155.3211 3.037720
155.8032 2.133549
156.2853 1.175343
156.7674 0.4144710
157.2495 1.6609000E-02
157.7316 9.4760999E-02
158.2138 0.1595340
158.6959 0.9105000
159.1780 1.633530
159.6601 2.224735
160.1422 2.679245
160.6243 2.990818
161.1065 3.107723
161.5886 2.985043
162.0707 2.753895
162.5528 2.406113
163.0349 2.011539
163.5170 1.574409
163.9991 1.151775
164.4813 0.9463390
164.9634 1.072140
165.4455 1.329105
165.9276 1.412464
166.4097 1.183754
166.8918 0.8901330
167.3740 0.8498990
167.8561 1.126869
168.3382 1.709183
168.8203 2.421780
169.3024 3.170544
169.7845 3.739849
170.2667 3.636227
170.7488 2.947342
171.2309 2.468571
171.7130 2.342667
172.1951 2.302135
172.6772 2.248112
173.1594 2.159592
173.6415 1.946613
174.1236 1.471142
174.6057 0.8326110
175.0878 0.5053370
175.5699 0.7832220
176.0521 1.050823
176.5342 1.086178
177.0163 0.9983670
177.4984 1.016068
177.9805 1.356968
178.4626 2.039001
178.9448 2.314590
179.4269 1.782368
179.9090 1.244247
180.3911 0.8399930
180.8732 0.6031340
181.3553 0.5419460
181.8375 0.6867370
182.3196 1.077538
182.8017 1.261219
183.2838 1.095440
183.7659 0.8983690
184.2480 0.8531420
184.7301 0.9440650
185.2123 1.013615
185.6944 0.9089780
186.1765 0.5985450
186.6586 0.3401070
187.1407 0.1067470
187.6228 5.7551999E-02
188.1050 0.1171530
188.5871 6.8382002E-02
189.0692 7.0739999E-02
189.5513 0.3433570
190.0334 0.7377010
190.5155 0.9622120
190.9977 0.8368110
191.4798 0.5946580
191.9619 0.5209470
192.4440 0.6744190
192.9261 0.8543550
193.4082 0.8884930
193.8904 0.8015860
194.3725 0.6131130
194.8546 0.1234250
195.3367 0.4325560
195.8188 0.4921230
196.3009 0.2373730
196.7831 0.9140320
197.2652 0.8035550
197.7473 0.1448970
198.2294 0.4747050
198.7115 0.7255820
199.1936 0.7060970
199.6758 0.4839740
200.1579 0.1216620
200.6400 0.6794660
201.1221 0.9788170
201.6042 1.057228
202.0863 1.004353
202.5685 0.7801360
203.0506 0.4090500
203.5327 0.3555490
204.0148 1.028240
204.4969 1.607567
204.9790 1.641766
205.4612 1.312862
205.9433 1.096279
206.4254 1.467583
206.9075 2.483047
207.3896 3.055447
207.8717 2.752026
208.3539 2.364929
208.8360 2.077343
209.3181 1.911213
209.8002 1.837631
210.2823 1.846798
210.7644 1.957661
211.2466 1.985233
211.7287 1.783440
212.2108 1.642204
212.6929 1.630127
213.1750 1.772053
213.6571 2.131817
214.1393 2.830711
214.6214 4.004948
215.1035 4.474525
215.5856 3.732811
216.0677 2.926128
216.5498 2.661880
217.0320 2.894073
217.5141 3.144787
217.9962 2.922905
218.4783 2.126625
218.9604 1.924732
219.4425 2.703983
219.9247 3.685928
220.4068 4.585438
220.8889 5.321312
221.3710 5.643665
221.8531 5.195862
222.3352 3.915180
222.8174 3.165936
223.2995 3.258495
223.7816 3.647869
224.2637 3.963879
224.7458 4.179482
225.2279 4.411438
225.7100 4.799137
226.1922 5.303280
226.6743 5.647297
227.1564 5.583855
227.6385 5.494820
228.1206 5.817764
228.6027 6.583931
229.0849 7.305336
229.5670 7.607796
230.0491 7.581509
230.5312 7.486183
231.0133 7.494438
231.4954 7.377663
231.9776 6.706974
232.4597 5.370338
232.9418 4.237694
233.4239 4.069664
233.9060 4.449226
234.3881 4.783306
234.8703 4.898403
235.3524 4.903721
235.8345 4.914570
236.3166 4.915119
236.7987 5.012844
237.2808 5.435345
237.7630 5.895691
238.2451 6.060513
238.7272 5.714096
239.2093 5.191948
239.6914 5.052784
240.1735 5.409416
240.6557 5.803699
241.1378 6.175346
241.6199 6.443882
242.1020 6.514664
242.5841 6.341354
243.0662 5.998158
243.5484 5.524475
244.0305 4.739044
244.5126 4.330162
244.9947 4.808846
245.4768 5.540508
245.9589 6.038570
246.4410 6.148289
246.9232 5.948635
247.4053 5.475719
247.8874 4.468365
248.3695 3.818737
248.8516 3.883018
249.3337 4.191597
249.8159 4.389606
250.2980 4.373913
250.7801 4.297924
251.2622 4.457249
251.7443 5.065472
252.2264 5.410725
252.7086 5.190506
253.1907 4.846741
253.6728 4.760300
254.1549 5.054043
254.6370 5.499283
255.1191 5.748985
255.6013 5.541222
256.0834 5.665157
256.5655 6.719601
257.0476 7.681057
257.5297 7.789028
258.0118 6.975700
258.4940 5.761879
258.9761 4.861053
259.4582 4.395138
259.9403 3.945744
260.4224 3.526222
260.9045 3.100006
261.3867 2.597858
261.8688 2.049187
262.3509 1.588436
262.8330 1.388531
263.3151 1.553928
263.7972 1.597595
264.2794 1.282303
264.7615 1.071888
265.2436 1.322895
265.7257 1.971672
266.2078 2.651501
266.6899 3.010906
267.1721 3.012508
267.6542 2.885605
268.1363 2.579300
268.6184 2.221527
269.1005 1.748077
269.5826 1.245209
270.0648 0.9956440
270.5469 1.298584
271.0290 2.189327
271.5111 2.510689
271.9932 1.830643
272.4753 1.138241
272.9575 0.8742870
273.4396 0.9509280
273.9217 1.049252
274.4038 0.9482800
274.8859 0.6753430
275.3680 0.5507010
275.8501 0.7519800
276.3322 0.8674350
276.8144 0.6992650
277.2965 0.3458750
277.7786 1.0950000E-03
278.2607 0.2492790
278.7428 0.3882600
279.2249 0.3188930
279.7071 0.1929320
280.1892 0.5957760
280.6713 0.6318930
281.1534 0.4807320
281.6355 0.4922520
282.1176 0.8407670
282.5998 1.358791
283.0819 1.602997
283.5640 1.507385
284.0461 1.324257
284.5282 1.017147
285.0103 0.6747740
285.4925 0.4228520
285.9746 0.3019520
286.4567 0.2863920
286.9388 0.3587040
287.4209 0.5612340
287.9030 0.7010190
288.3852 0.6973800
288.8673 0.6348720
289.3494 0.6473350
289.8315 0.7702030
290.3136 0.8535190
290.7957 0.6394840
291.2779 5.6473002E-02
291.7600 0.2238540
292.2421 0.2140430
292.7242 0.7865450
293.2063 0.8283390
293.6884 0.2641790
294.1706 0.3264120
294.6527 0.3870510
295.1348 0.1009860
295.6169 0.4939460
296.0990 0.8511200
296.5811 1.047592
297.0633 0.8884540
297.5454 0.4036520
298.0275 6.6543996E-02
298.5096 0.2948190
298.9917 0.2914660
299.4738 0.2506640
299.9560 0.1315960
300.4381 1.2905000E-02
300.9202 4.3961000E-02
301.4023 5.4313999E-02
301.8844 9.9113002E-02
302.3665 0.2444110
302.8487 0.4342580
303.3308 0.5006520
303.8129 0.3717120
304.2950 0.2497670
304.7771 0.2200510
305.2592 0.2654650
305.7414 0.3603130
306.2235 0.5202030
306.7056 0.6780400
307.1877 0.6614950
307.6698 0.3996700
308.1519 0.2637710
308.6341 0.5376010
309.1162 0.9820750
309.5983 1.155231
310.0804 0.9157680
310.5625 0.5145840
311.0446 0.2571950
311.5268 0.1361770
312.0089 9.8224998E-02
312.4910 0.1502910
312.9731 0.2728840
313.4552 0.5008350
313.9373 0.8465770
314.4195 1.104115
314.9016 1.013966
315.3837 0.6049840
315.8658 0.3691940
316.3479 0.3730960
316.8300 0.5452730
317.3121 0.9287680
317.7943 1.496246
318.2764 1.944584
318.7585 2.022240
319.2406 1.812920
319.7227 1.771160
320.2048 1.966633
320.6870 2.251686
321.1691 2.614449
321.6512 3.017494
322.1333 3.296093
322.6154 3.302761
323.0975 3.227230
323.5797 3.614460
324.0618 4.827717
324.5439 5.657070
325.0260 5.348492
325.5081 4.412472
325.9902 3.777107
326.4724 3.721569
326.9545 4.090294
327.4366 4.776573
327.9187 5.873287
328.4008 6.711376
328.8829 6.984665
329.3651 7.016094
329.8472 7.159531
330.3293 7.473339
330.8114 7.867863
331.2935 8.260410
331.7756 8.651886
332.2578 9.109203
332.7399 9.631508
333.2220 10.21711
333.7041 10.86648
334.1862 11.57796
334.6683 12.35417
335.1505 13.17047
335.6326 14.05901
336.1147 15.15800
336.5968 16.48388
337.0789 17.99334
337.5610 19.79778
338.0432 21.77692
338.5253 23.69806
339.0074 25.48768
339.4895 27.07327
339.9716 28.19862
340.4537 28.71642
340.9359 29.13106
341.4180 28.83080
341.9001 28.73175
342.3822 29.87318
342.8643 32.54202
343.3464 36.81607
343.8286 43.01619
344.3107 52.13025
344.7928 60.48194
345.2749 68.89407
345.7570 75.84534
346.2391 79.87049
346.7213 81.01930
347.2034 80.56086
347.6855 79.33192
348.1676 77.26752
348.6497 76.43280
349.1318 76.71912
349.6140 78.06153
350.0961 80.62019
350.5782 84.22231
351.0603 88.55135
351.5424 93.41402
352.0245 98.81927
352.5067 104.9474
352.9888 112.4081
353.4709 119.8169
353.9530 126.5354
354.4351 133.2950
354.9172 140.8459
355.3994 149.4758
355.8815 159.1884
356.3636 169.9410
356.8457 180.8162
357.3278 195.1225
357.8099 212.7123
358.2920 233.4714
358.7741 257.4574
359.2563 284.6226
359.7384 314.6783
360.2205 348.1406
360.7026 385.8182
361.1847 418.9556
361.6668 463.6395
362.1490 487.7024
362.6311 476.5824
363.1132 436.9431
363.5953 379.1553
364.0774 307.7359
364.5595 228.2496
365.0417 164.3909
365.5238 122.1207
366.0059 89.36480
366.4880 67.35782
366.9701 52.25573
367.4522 41.18961
367.9344 33.08174
368.4165 27.22160
368.8986 22.66982
369.3807 19.78602
369.8628 17.33077
370.3449 15.35700
370.8271 13.71175
371.3092 12.31119
371.7913 11.14148
372.2734 10.15862
372.7555 9.346066
373.2376 8.699745
373.7198 8.027725
374.2019 7.277403
374.6840 6.570765
375.1661 5.932148
375.6482 5.360327
376.1303 4.851618
376.6125 4.394035
377.0946 4.012136
377.5767 3.758606
378.0588 3.641930
378.5409 3.638510
379.0230 4.069229
379.5052 4.412342
379.9873 4.101456
380.4694 3.035992
380.9515 1.940887
381.4336 1.682194
381.9157 2.237068
382.3979 2.457275
382.8800 1.976070
383.3621 1.379597
383.8442 1.053751
384.3263 0.9552840
384.8084 0.9039190
385.2906 0.8370740
385.7727 0.7466810
386.2548 0.5743960
386.7369 0.2685850
387.2190 7.1432002E-02
387.7011 0.2486210
388.1833 0.5890880
388.6654 0.7888030
389.1475 0.7403240
389.6296 0.6330220
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393.4865 0.1631950
393.9687 0.1788080
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397.8256 0.4044630
398.3077 0.1426370
398.7898 1.5907001E-02
399.2719 4.3300001E-04
399.7540 2.6660000E-03
400.2361 2.8387001E-02
400.7183 8.8224001E-02
401.2004 0.2298910
401.6825 0.5922050
402.1646 0.7854540
402.6467 0.6296140
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403.6110 5.3644001E-02
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405.0573 0.1181980
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408.9142 0.2040060
409.3964 1.9177999E-02
409.8785 0.1524930
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410.8427 8.8969998E-02
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411.8069 0.1805440
412.2891 8.2869995E-03
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414.6996 4.3694999E-02
415.1818 7.8560002E-03
415.6639 6.8979003E-02
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416.6281 0.6945900
417.1102 0.9417060
417.5923 0.9373860
418.0745 0.7367940
418.5566 0.4934540
419.0387 0.1119920
419.5208 9.0124004E-02
420.0029 0.1551760
420.4850 0.5211770
420.9672 0.7142540
421.4493 0.6635590
421.9314 0.4881170
422.4135 0.2329330
422.8956 8.9608997E-02
423.3777 0.2126920
423.8599 3.5999000E-02
424.3420 0.3113940
424.8241 0.3203930
425.3062 0.1278860
425.7883 3.2448001E-02
426.2704 2.0795999E-02
426.7526 0.1242810
427.2347 7.7592999E-02
427.7168 0.6198960
428.1989 0.8742330
428.6810 0.3307820
429.1631 0.6374680
429.6453 1.178690
430.1274 1.175793
430.6095 1.007040
431.0916 0.7704370
431.5737 0.5130270
432.0558 0.3199020
432.5380 0.2104740
433.0201 0.1840710
433.5022 0.2452720
433.9843 0.4026450
434.4664 0.6246510
434.9485 0.9697650
435.4307 1.328726
435.9128 1.680235
436.3949 1.990301
436.8770 2.148739
437.3591 2.069307
437.8412 1.834831
438.3234 1.763691
438.8055 2.002186
439.2876 2.220453
439.7697 2.375216
440.2518 2.512518
440.7339 2.684563
441.2160 2.896263
441.6982 3.099333
442.1803 3.219877
442.6624 3.226669
443.1445 3.382429
443.6266 3.854065
444.1087 4.302530
444.5909 4.625669
445.0730 4.853037
445.5551 5.027565
446.0372 5.157778
446.5193 5.305107
447.0014 5.620914
447.4836 6.159231
447.9657 6.704449
448.4478 7.192156
448.9299 7.696781
449.4120 8.297588
449.8941 8.982889
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