#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:34:24 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1156 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000575.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_1000575
loop_
_publ_author_name
'Meagher, E. P.'
'Lager, G. A.'
_publ_section_title
;
 Polyhedral thermal expansion in the TiO2 polymorphs: Refinement of the
 crystal structures of rutile and brookite at high temperature Sample at
 25 degrees C
;
_journal_name_full               'The Canadian Mineralogist'
_journal_page_first              77
_journal_page_last               85
_journal_volume                  17
_journal_year                    1979
_chemical_compound_source        R050363
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Brookite
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   9.174
_cell_length_b                   5.449
_cell_length_c                   5.138
_cell_volume                     256.844
_exptl_crystal_density_diffrn    4.131
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9004137
_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            R050363.rod
_rod_data_source.block           3500000
_rod_database.code               1000575
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 9004137 COD http://www.crystallography.net/cod/9004137.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
113.2544 0.0000000E+00
113.7366 3.8146999E-02
114.2187 8.5456997E-02
114.7008 2.4338000E-02
115.1829 0.1770400
115.6650 0.4741900
116.1471 0.8335490
116.6293 1.286865
117.1114 1.986549
117.5935 3.074142
118.0756 4.066986
118.5577 4.758728
119.0398 5.248634
119.5220 5.770294
120.0041 6.366684
120.4862 7.111816
120.9683 8.138695
121.4504 9.603050
121.9325 11.09325
122.4147 12.23315
122.8968 12.98887
123.3789 13.74455
123.8610 14.84923
124.3431 15.98553
124.8252 16.81458
125.3074 17.16982
125.7895 17.22913
126.2716 17.34941
126.7537 17.54150
127.2358 17.78491
127.7179 18.10424
128.2001 18.45634
128.6822 18.77570
129.1643 19.02138
129.6464 19.22349
130.1285 19.64558
130.6107 20.39767
131.0928 21.24977
131.5749 22.27004
132.0570 23.33504
132.5391 24.20571
133.0212 24.63132
133.5034 24.49084
133.9855 24.76180
134.4676 25.62000
134.9497 26.64909
135.4318 27.64902
135.9139 28.58923
136.3960 29.52630
136.8782 30.52674
137.3603 31.61079
137.8424 32.67046
138.3245 33.58415
138.8066 34.51519
139.2887 35.70530
139.7709 37.25113
140.2530 38.87395
140.7351 40.20394
141.2172 41.26695
141.6993 42.30481
142.1814 43.40948
142.6636 44.60317
143.1457 45.95097
143.6278 47.63232
144.1099 49.48512
144.5920 51.31417
145.0741 52.99310
145.5563 54.66876
146.0384 56.56227
146.5205 58.71516
147.0026 60.68874
147.4847 62.12689
147.9668 63.41041
148.4490 64.91386
148.9311 66.49226
149.4132 67.87711
149.8953 68.74502
150.3774 68.98529
150.8595 69.09344
151.3417 69.16966
151.8238 69.11501
152.3059 68.88238
152.7880 68.46821
153.2701 67.84155
153.7522 66.99046
154.2344 65.83820
154.7165 64.55611
155.1986 63.05787
155.6807 61.45253
156.1628 59.87362
156.6449 58.39297
157.1271 56.97803
157.6092 55.49979
158.0913 54.02272
158.5734 52.42839
159.0555 50.64515
159.5376 48.71566
160.0198 46.73310
160.5019 44.71626
160.9840 42.70795
161.4661 40.85800
161.9482 39.26717
162.4303 37.71755
162.9125 36.12746
163.3946 34.50087
163.8767 32.72514
164.3588 30.61847
164.8409 28.39063
165.3230 26.37070
165.8052 24.69864
166.2873 23.17553
166.7694 21.57232
167.2515 19.84515
167.7336 18.13972
168.2157 16.47993
168.6979 14.89008
169.1800 13.40913
169.6621 12.08858
170.1442 10.85429
170.6263 9.496178
171.1084 8.017063
171.5906 6.640862
172.0727 5.485832
172.5548 4.478790
173.0369 3.508755
173.5190 2.504791
174.0011 1.481804
174.4833 0.5722660
174.9654 0.2253990
175.4475 0.8941150
175.9296 1.411861
176.4117 1.796070
176.8938 2.075657
177.3760 2.262630
177.8581 2.354523
178.3402 2.457962
178.8223 2.622372
179.3044 2.749893
179.7865 2.826458
180.2687 2.839344
180.7508 2.747910
181.2329 2.490143
181.7150 2.039909
182.1971 1.810295
182.6792 2.029495
183.1614 2.247318
183.6435 2.198185
184.1256 1.875370
184.6077 1.442020
185.0898 1.021667
185.5719 0.6168750
186.0541 0.2370260
186.5362 0.1106030
187.0183 0.4364010
187.5004 0.7202420
187.9825 0.9547350
188.4646 1.236092
188.9468 1.689217
189.4289 2.275494
189.9110 2.855721
190.3931 3.440529
190.8752 3.988583
191.3573 4.386398
191.8395 4.543831
192.3216 4.788555
192.8037 5.563244
193.2858 6.633404
193.7679 7.447704
194.2500 7.571503
194.7322 7.228828
195.2143 7.153374
195.6964 7.476639
196.1785 7.903996
196.6606 8.288937
197.1427 8.638985
197.6249 8.966305
198.1070 9.263111
198.5891 9.535908
199.0712 9.855167
199.5533 10.27695
200.0354 10.68497
200.5176 11.05508
200.9997 11.37696
201.4818 11.62835
201.9639 11.76328
202.4460 11.77459
202.9281 11.89794
203.4103 12.23732
203.8924 12.60241
204.3745 12.94787
204.8566 13.27411
205.3387 13.60562
205.8208 13.98407
206.3030 14.43903
206.7851 14.66201
207.2672 14.58202
207.7493 14.37090
208.2314 14.02493
208.7135 13.59024
209.1957 13.17199
209.6778 12.87908
210.1599 12.74719
210.6420 12.45024
211.1241 11.95262
211.6062 11.36001
212.0884 10.61800
212.5705 9.789284
213.0526 9.112679
213.5347 8.865231
214.0168 9.123634
214.4989 8.908417
214.9811 7.885326
215.4632 6.693615
215.9453 5.663563
216.4274 4.838238
216.9095 4.237309
217.3916 3.933594
217.8737 3.936752
218.3559 3.842846
218.8380 3.601753
219.3201 3.288761
219.8022 2.908642
220.2843 2.462425
220.7664 2.117481
221.2486 2.033684
221.7307 2.177631
222.2128 2.391758
222.6949 2.740776
223.1770 3.106556
223.6591 3.359131
224.1413 3.490685
224.6234 3.539421
225.1055 3.382919
225.5876 3.170349
226.0697 3.205261
226.5518 3.694874
227.0340 4.408154
227.5161 5.020233
227.9982 5.518681
228.4803 5.952541
228.9624 6.267117
229.4445 6.549805
229.9267 6.934681
230.4088 7.499561
230.8909 8.158478
231.3730 8.761059
231.8551 9.329784
232.3372 9.738953
232.8194 9.767136
233.3015 9.661560
233.7836 9.755669
234.2657 10.25689
234.7478 10.94377
235.2299 11.28100
235.7121 11.09821
236.1942 10.92074
236.6763 10.82703
237.1584 10.84165
237.6405 11.02960
238.1227 11.44481
238.6048 11.98200
239.0869 12.35284
239.5690 12.44282
240.0511 12.58484
240.5332 12.88560
241.0154 13.20723
241.4975 13.41349
241.9796 13.45526
242.4617 13.40813
242.9438 13.43882
243.4259 13.59786
243.9081 13.75457
244.3902 13.97003
244.8723 14.13729
245.3544 14.14942
245.8365 13.96468
246.3186 13.62782
246.8008 13.24312
247.2829 12.84617
247.7650 12.32758
248.2471 11.55248
248.7292 10.72604
249.2113 10.04713
249.6935 9.579281
250.1756 9.225624
250.6577 8.796249
251.1398 8.158203
251.6219 7.638695
252.1040 7.283878
252.5862 7.013119
253.0683 6.751804
253.5504 6.482357
254.0325 6.249481
254.5146 6.133057
254.9967 6.246929
255.4789 6.268196
255.9610 6.066509
256.4431 5.847576
256.9252 5.823177
257.4073 6.035244
257.8894 6.320778
258.3716 6.459057
258.8537 6.372204
259.3358 6.325771
259.8179 6.266441
260.3000 6.277508
260.7821 6.452564
261.2643 6.803303
261.7464 7.239933
262.2285 7.690430
262.7106 8.176628
263.1927 8.523464
263.6748 8.630253
264.1570 8.657291
264.6391 8.702061
265.1212 8.782162
265.6033 8.934494
266.0854 9.193630
266.5675 9.571320
267.0497 10.01661
267.5318 10.67612
268.0139 11.29821
268.4960 11.66256
268.9781 11.76284
269.4602 11.76055
269.9424 11.73605
270.4245 11.70459
270.9066 11.75131
271.3887 11.93903
271.8708 12.16610
272.3529 12.31596
272.8351 12.39793
273.3172 12.58651
273.7993 13.09883
274.2814 13.76830
274.7635 14.08537
275.2456 13.82507
275.7278 13.45374
276.2099 13.32080
276.6920 13.39208
277.1741 13.38223
277.6562 13.11713
278.1383 12.70773
278.6205 12.39409
279.1026 12.18498
279.5847 12.07648
280.0668 12.17489
280.5489 12.42077
281.0310 12.43809
281.5132 12.00452
281.9953 11.36008
282.4774 10.82452
282.9595 10.37783
283.4416 10.09242
283.9237 10.16695
284.4059 10.49302
284.8880 10.54329
285.3701 10.03581
285.8522 9.428188
286.3343 9.207161
286.8164 9.353115
287.2986 9.577271
287.7807 9.762623
288.2628 9.911976
288.7449 10.00393
289.2270 9.973774
289.7091 10.00428
290.1913 10.24381
290.6734 10.66013
291.1555 11.16922
291.6376 11.76792
292.1197 12.42482
292.6018 13.07350
293.0840 13.69718
293.5661 14.33748
294.0482 14.97983
294.5303 15.65517
295.0124 16.45573
295.4945 17.52029
295.9767 18.66924
296.4588 19.49314
296.9409 19.84222
297.4230 20.38548
297.9051 21.67115
298.3872 23.30018
298.8694 24.85892
299.3515 26.27753
299.8336 27.50140
300.3157 28.36295
300.7978 28.78168
301.2799 29.35617
301.7621 30.45817
302.2442 31.75752
302.7263 32.99236
303.2084 34.11774
303.6905 35.17669
304.1726 36.21174
304.6548 37.22025
305.1369 38.21729
305.6190 39.24445
306.1011 40.23145
306.5832 41.08189
307.0653 41.79740
307.5475 42.54572
308.0296 43.54750
308.5117 44.76487
308.9938 45.76623
309.4759 46.51075
309.9580 46.97378
310.4402 47.10684
310.9223 46.96444
311.4044 46.74437
311.8865 46.43272
312.3686 46.11280
312.8507 46.23520
313.3329 47.17438
313.8150 47.90620
314.2971 47.85089
314.7792 47.23913
315.2613 46.46291
315.7434 45.62234
316.2256 44.77399
316.7077 44.08478
317.1898 43.63770
317.6719 43.09278
318.1540 42.31016
318.6361 41.34243
319.1183 40.20850
319.6004 38.88670
320.0825 37.50126
320.5646 36.19133
321.0467 34.96117
321.5288 33.73379
322.0110 32.57495
322.4931 31.33905
322.9752 29.86795
323.4573 28.13883
323.9394 26.37554
324.4215 24.78070
324.9037 23.36361
325.3858 21.99270
325.8679 20.68423
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326.8321 18.02239
327.3142 16.62916
327.7964 15.24661
328.2785 13.91216
328.7606 12.62011
329.2427 11.28699
329.7248 9.807140
330.2069 8.465088
330.6891 7.478970
331.1712 6.739609
331.6533 6.021008
332.1354 5.231499
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333.0996 3.526031
333.5818 2.578804
334.0639 1.744263
334.5460 1.201244
335.0281 0.7991140
335.5102 0.3742180
335.9923 0.1425480
336.4745 0.6371730
336.9566 0.9758570
337.4387 1.151463
337.9208 1.267765
338.4029 1.309937
338.8850 1.340115
339.3671 1.470657
339.8492 1.726734
340.3314 1.853870
340.8135 1.569969
341.2956 0.9462810
341.7777 0.4444540
342.2598 0.1758580
342.7419 1.0391000E-02
343.2241 0.1134800
343.7062 0.2179870
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345.6346 1.991081
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352.8664 10.41393
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354.3127 12.21655
354.7949 13.04615
355.2770 13.88191
355.7591 14.66034
356.2412 15.39009
356.7233 15.94403
357.2054 16.26739
357.6876 16.38972
358.1697 16.25722
358.6518 15.81261
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360.0981 16.60323
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363.9551 13.58419
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374.0795 7.2598003E-02
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383.7219 9.2987001E-02
384.2040 4.1198999E-02
384.6861 0.1073230
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386.1324 6.3927002E-02
386.6146 9.6259996E-02
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389.5073 1.335987
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390.4715 1.892250
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391.4357 1.833069
391.9178 1.789852
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403.0065 3.910786
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406.3813 3.413621
406.8635 3.286432
407.3456 3.338140
407.8277 3.020743
408.3098 3.041615
408.7919 2.908028
409.2740 2.824891
409.7562 2.588502
410.2383 2.381285
410.7204 2.433060
411.2025 2.485661
411.6846 2.291451
412.1667 2.316075
412.6489 2.269885
413.1310 2.156746
413.6131 1.776046
414.0952 1.740848
414.5773 1.567192
415.0594 1.387859
415.5416 0.9900440
416.0237 0.9237170
416.5058 0.9833950
416.9879 1.016685
417.4700 1.016560
417.9521 0.9460370
418.4343 0.7177120
418.9164 0.5354730
419.3985 0.5345190
419.8806 0.5892110
420.3627 0.4694560
420.8448 0.1037450
421.3270 0.3003310
421.8091 0.4226070
422.2912 0.1237370
422.7733 7.2936997E-02
423.2554 0.1343570
423.7375 0.1318820
424.2197 6.7286998E-02
424.7018 2.9800000E-02
425.1839 9.8545000E-02
425.6660 9.7622000E-02
426.1481 2.8515000E-02
426.6302 9.9834003E-02
427.1124 0.2614940
427.5945 0.5269320
428.0766 1.049950
428.5587 1.605385
429.0408 1.946884
429.5229 2.008572
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430.4872 1.999249
430.9693 2.148960
431.4514 2.373013
431.9335 2.762840
432.4156 3.135201
432.8978 3.416706
433.3799 3.627136
433.8620 3.817539
434.3441 3.984379
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