#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:15:52 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1040 $
#$URL: svn://172.16.1.111/rod/cif/1/00/04/1000493.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_1000493
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 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            R050363.rod
_rod_data_source.block           3500000
_rod_database.code               1000493
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
113.5667 0.0000000E+00
114.0488 2.401787
114.5309 1.140877
115.0130 0.5978390
115.4951 0.8110200
115.9772 5.6496002E-02
116.4594 1.844231
116.9415 4.469528
117.4236 7.773514
117.9057 11.76965
118.3878 16.46361
118.8699 21.93039
119.3521 28.02385
119.8342 34.73508
120.3163 42.03464
120.7984 49.92712
121.2805 58.22464
121.7626 67.10492
122.2448 76.88448
122.7269 88.42535
123.2090 100.5720
123.6911 112.3998
124.1732 123.9318
124.6553 134.5903
125.1375 143.8533
125.6196 151.7958
126.1017 158.6691
126.5838 164.5836
127.0659 169.5256
127.5480 173.2691
128.0302 175.3963
128.5123 177.1958
128.9944 180.2050
129.4765 184.4041
129.9586 189.6479
130.4407 196.0651
130.9229 203.5064
131.4050 211.4972
131.8871 219.9039
132.3692 228.6067
132.8513 237.1840
133.3334 244.9795
133.8156 250.9399
134.2977 255.7252
134.7798 260.7612
135.2619 265.4145
135.7440 269.4042
136.2261 272.9002
136.7083 277.0500
137.1904 281.9494
137.6725 287.2425
138.1546 292.4953
138.6367 297.5830
139.1188 303.4683
139.6010 310.6727
140.0831 319.2094
140.5652 327.3738
141.0473 334.8788
141.5294 342.4934
142.0115 351.0439
142.4937 360.5829
142.9758 370.9441
143.4579 382.2729
143.9400 394.6465
144.4221 407.2415
144.9042 419.7928
145.3864 432.7063
145.8685 446.4417
146.3506 461.6341
146.8327 476.9126
147.3148 492.0927
147.7969 507.4120
148.2791 521.9461
148.7612 535.7527
149.2433 548.8116
149.7254 561.1223
150.2075 574.4690
150.6896 585.6949
151.1718 593.5559
151.6539 597.5477
152.1360 599.0930
152.6181 598.6458
153.1002 595.8914
153.5823 589.8548
154.0645 580.2254
154.5466 567.4731
155.0287 551.8574
155.5108 532.3039
155.9929 510.9235
156.4750 487.2224
156.9572 461.7124
157.4393 436.9913
157.9214 413.7651
158.4035 391.1398
158.8856 368.4448
159.3677 344.2907
159.8499 321.2177
160.3320 300.3037
160.8141 281.3596
161.2962 263.2010
161.7783 245.5709
162.2604 228.6445
162.7426 212.5649
163.2247 197.4928
163.7068 183.1562
164.1889 169.2927
164.6710 156.0405
165.1531 143.7588
165.6353 133.1917
166.1174 124.1496
166.5995 116.3554
167.0816 109.5048
167.5637 103.4034
168.0458 98.06145
168.5280 93.42165
169.0101 88.65915
169.4922 83.08992
169.9743 76.88573
170.4564 70.63553
170.9385 65.35565
171.4207 60.20023
171.9028 54.63177
172.3849 48.63626
172.8670 42.82074
173.3491 37.33577
173.8312 32.32690
174.3134 28.05209
174.7955 25.12418
175.2776 22.81442
175.7597 20.25014
176.2418 17.32652
176.7239 14.50446
177.2061 12.10373
177.6882 10.06784
178.1703 8.290451
178.6524 6.625153
179.1345 5.179077
179.6166 4.276657
180.0988 4.007065
180.5809 3.834137
181.0630 3.097488
181.5451 1.903854
182.0272 0.7220150
182.5093 0.2468720
182.9915 1.040337
183.4736 1.800362
183.9557 2.611115
184.4378 3.157478
184.9199 2.941132
185.4020 2.030533
185.8842 0.8938980
186.3663 0.3246690
186.8484 1.582359
187.3305 2.588776
187.8126 3.216492
188.2947 3.890312
188.7769 5.393593
189.2590 7.692848
189.7411 10.09093
190.2232 12.12199
190.7053 13.87236
191.1874 16.02834
191.6696 18.80796
192.1517 21.74511
192.6338 24.18074
193.1159 26.12885
193.5980 27.26965
194.0801 27.38074
194.5623 26.48957
195.0444 24.75317
195.5265 22.00240
196.0086 18.68480
196.4907 15.69285
196.9728 13.04268
197.4550 10.57063
197.9371 8.083641
198.4192 5.572250
198.9013 3.563454
199.3834 2.117821
199.8655 1.184059
200.3477 0.7127990
200.8298 0.7808690
201.3119 0.9770360
201.7940 1.031853
202.2761 0.9217380
202.7582 0.9347840
203.2404 1.079979
203.7225 1.376457
204.2046 1.842751
204.6867 2.439636
205.1688 3.345375
205.6509 4.750389
206.1331 6.747337
206.6152 8.645607
207.0973 10.31056
207.5794 11.87936
208.0615 13.81016
208.5436 16.20152
209.0258 18.70432
209.5079 21.17525
209.9900 23.69023
210.4721 25.81205
210.9542 27.59299
211.4363 28.92683
211.9185 29.42911
212.4006 29.00599
212.8827 27.93938
213.3648 26.43315
213.8469 24.51152
214.3290 21.98260
214.8112 18.67262
215.2933 14.78886
215.7754 10.86198
216.2575 6.697281
216.7396 2.840607
217.2217 0.3156970
217.7038 2.588303
218.1860 4.716942
218.6681 6.796364
219.1502 8.748169
219.6323 10.24926
220.1144 11.25175
220.5965 11.86255
221.0787 12.11212
221.5608 11.95203
222.0429 11.55665
222.5250 10.90862
223.0071 10.03308
223.4892 9.066711
223.9714 8.077042
224.4535 6.884842
224.9356 5.400284
225.4177 3.688942
225.8998 1.510757
226.3819 1.298279
226.8641 4.577293
227.3462 7.665459
227.8283 10.45047
228.3104 13.21872
228.7925 16.06716
229.2746 19.01971
229.7568 22.08498
230.2389 25.26443
230.7210 28.58158
231.2031 32.03223
231.6852 35.69841
232.1673 39.36630
232.6495 42.91124
233.1316 46.32949
233.6137 49.59200
234.0958 52.42336
234.5779 55.11734
235.0600 58.45045
235.5422 62.55679
236.0243 67.16869
236.5064 72.22599
236.9885 77.92308
237.4706 83.60602
237.9527 89.01729
238.4349 94.41563
238.9170 100.3457
239.3991 106.6577
239.8812 113.7239
240.3633 121.7555
240.8454 130.9985
241.3276 140.5450
241.8097 150.2164
242.2918 160.1247
242.7739 170.5786
243.2560 182.3298
243.7381 193.5311
244.2203 203.5793
244.7024 212.6138
245.1845 220.1365
245.6666 226.6564
246.1487 231.4086
246.6308 232.9884
247.1130 230.9031
247.5951 226.4131
248.0772 219.7904
248.5593 210.6170
249.0414 200.6718
249.5235 189.6326
250.0057 178.0372
250.4878 166.4529
250.9699 154.4634
251.4520 143.1814
251.9341 133.1182
252.4162 124.3757
252.8984 116.0611
253.3805 108.0866
253.8626 100.5501
254.3447 93.81009
254.8268 87.87572
255.3089 82.51248
255.7911 77.74553
256.2732 73.58064
256.7553 69.76923
257.2374 66.35303
257.7195 63.23865
258.2017 60.30621
258.6838 57.53823
259.1659 54.94959
259.6480 52.48853
260.1301 50.16353
260.6122 48.15071
261.0944 46.51065
261.5765 45.11819
262.0586 43.79126
262.5407 42.41077
263.0228 41.44117
263.5049 41.12401
263.9871 41.42202
264.4692 41.38754
264.9513 40.88194
265.4334 40.26909
265.9155 39.89397
266.3976 39.84108
266.8798 39.74138
267.3619 39.46751
267.8440 39.06946
268.3261 39.00835
268.8082 39.40256
269.2903 39.88223
269.7725 40.09798
270.2546 39.94291
270.7367 39.99120
271.2188 40.32841
271.7009 40.92252
272.1830 41.70975
272.6652 42.75830
273.1473 43.79289
273.6294 44.64275
274.1115 45.29001
274.5936 45.71352
275.0757 45.73812
275.5579 45.54611
276.0400 45.68562
276.5221 46.27730
277.0042 46.73068
277.4863 46.71104
277.9684 46.22694
278.4506 45.62439
278.9327 44.93563
279.4148 44.20340
279.8969 43.45856
280.3790 42.70850
280.8611 42.04506
281.3433 41.63676
281.8254 41.48305
282.3075 40.90340
282.7896 39.79539
283.2717 38.52664
283.7538 37.73868
284.2360 37.48524
284.7181 37.23799
285.2002 36.52454
285.6823 35.41045
286.1644 34.92648
286.6465 35.15829
287.1287 35.71518
287.6108 36.14485
288.0929 36.44643
288.5750 36.70755
289.0571 36.88324
289.5392 37.04163
290.0214 37.43556
290.5035 38.06282
290.9856 38.93391
291.4677 40.14395
291.9498 41.65289
292.4319 43.14200
292.9141 44.40622
293.3962 45.66263
293.8783 47.43539
294.3604 49.72253
294.8425 52.31816
295.3246 55.05667
295.8068 57.99138
296.2889 61.24467
296.7710 64.93642
297.2531 68.91217
297.7352 72.82887
298.2173 76.69727
298.6995 80.79324
299.1816 85.36098
299.6637 90.27513
300.1458 95.14091
300.6279 99.88667
301.1100 104.6628
301.5922 109.5572
302.0743 114.5794
302.5564 119.7555
303.0385 125.3435
303.5206 131.0351
304.0027 136.4106
304.4849 141.2563
304.9670 146.2130
305.4491 152.0240
305.9312 158.3820
306.4133 164.5530
306.8954 169.9037
307.3776 175.0490
307.8597 180.5945
308.3418 186.6762
308.8239 192.6934
309.3060 198.1678
309.7881 203.3570
310.2703 208.4826
310.7524 213.8347
311.2345 219.0950
311.7166 223.9478
312.1987 228.3988
312.6808 232.6809
313.1630 237.1844
313.6451 241.5303
314.1272 245.3498
314.6093 248.4031
315.0914 250.9552
315.5735 253.3076
316.0557 255.3292
316.5378 256.3340
317.0199 255.6594
317.5020 254.1037
317.9841 252.2275
318.4662 250.4537
318.9484 248.0336
319.4305 244.4534
319.9126 239.9647
320.3947 235.2913
320.8768 231.1688
321.3589 226.5867
321.8411 220.9973
322.3232 214.1527
322.8053 206.7899
323.2874 198.5030
323.7695 189.8364
324.2516 181.6789
324.7338 174.9918
325.2159 168.2039
325.6980 160.7705
326.1801 152.4783
326.6622 144.2752
327.1443 136.1367
327.6265 128.1044
328.1086 120.1910
328.5907 112.3156
329.0728 104.7458
329.5549 97.52109
330.0370 90.61478
330.5192 84.06606
331.0013 77.91418
331.4834 72.03931
331.9655 66.29335
332.4476 60.59323
332.9297 55.13460
333.4119 49.92487
333.8940 44.98425
334.3761 40.51848
334.8582 36.82613
335.3403 33.28299
335.8224 29.52473
336.3046 25.27919
336.7867 21.61092
337.2688 18.59344
337.7509 16.09488
338.2330 13.82921
338.7151 11.86861
339.1973 9.960480
339.6794 7.914185
340.1615 5.722870
340.6436 3.957977
341.1257 2.698074
341.6078 1.735596
342.0899 0.8323060
342.5721 3.2960000E-03
343.0542 0.7491910
343.5363 1.465378
344.0184 2.090942
344.5005 2.364410
344.9826 2.258591
345.4648 1.979767
345.9469 1.704071
346.4290 1.419189
346.9111 1.050171
347.3932 0.5687410
347.8753 1.7700000E-02
348.3575 0.4557340
348.8396 0.8652950
349.3217 1.428970
349.8038 2.088287
350.2859 3.012604
350.7680 4.860565
351.2502 7.952240
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352.6965 12.48135
353.1786 12.60919
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355.1071 16.83151
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356.0713 20.70810
356.5534 23.70885
357.0356 26.64197
357.5177 29.19180
357.9998 31.68109
358.4819 34.30937
358.9640 37.05499
359.4461 39.73351
359.9283 42.31465
360.4104 44.75056
360.8925 47.00545
361.3746 49.09048
361.8567 50.95503
362.3388 52.77515
362.8210 54.35291
363.3031 55.28691
363.7852 55.51654
364.2673 55.01610
364.7494 53.73447
365.2315 51.59969
365.7137 48.92070
366.1958 45.17984
366.6779 41.15570
367.1600 37.72896
367.6421 36.02263
368.1242 33.86488
368.6064 30.52234
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370.5348 16.54495
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371.9812 7.846329
372.4633 5.595276
372.9454 3.813644
373.4275 2.289093
373.9096 1.007294
374.3918 6.2148999E-02
374.8739 0.8555760
375.3560 1.299652
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379.2129 2.970459
379.6950 3.119232
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380.6593 2.345535
381.1414 1.329391
381.6235 1.9989001E-02
382.1056 0.9014280
382.5877 0.9954990
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389.3374 11.81561
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391.7480 15.35577
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395.1228 21.43069
395.6049 22.90448
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397.0512 25.93498
397.5334 26.94458
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399.4618 30.82010
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407.1757 49.35754
407.6578 49.74994
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408.6220 50.56464
409.1042 50.88847
409.5863 50.87975
410.0684 50.33540
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411.0326 49.08522
411.5147 49.03050
411.9969 48.87642
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412.9611 47.39272
413.4432 46.21771
413.9253 44.76280
414.4074 43.16600
414.8896 41.52034
415.3717 39.84065
415.8538 38.17075
416.3359 36.56746
416.8180 34.97215
417.3001 33.32552
417.7823 31.60925
418.2644 29.98956
418.7465 28.57695
419.2286 27.25481
419.7107 25.94502
420.1928 24.79869
420.6750 23.39870
421.1571 21.36845
421.6392 18.93576
422.1213 16.74651
422.6034 14.91237
423.0855 13.41197
423.5677 12.35139
424.0498 11.98485
424.5319 11.19901
425.0140 9.462997
425.4961 7.475876
425.9782 5.938965
426.4604 5.104141
426.9425 4.359940
427.4246 3.649811
427.9067 2.965561
428.3888 2.286926
428.8709 1.595413
429.3531 0.9447630
429.8352 0.3367770
430.3173 0.2407840
430.7994 0.6609650
431.2815 0.8969730
431.7636 1.017136
432.2458 1.131119
432.7279 1.264832
433.2100 1.361176
433.6921 1.448868
434.1742 1.521713
434.6563 1.413284
435.1385 1.068634
435.6206 0.6452790
436.1027 0.2262730
436.5848 9.0697996E-02
437.0669 1.0895000E-02
437.5490 0.6684270
438.0312 1.280182
438.5133 0.9147800
438.9954 0.1852570
439.4775 1.283752
439.9596 1.839447
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440.9239 2.693115
441.4060 3.308472
441.8881 4.032150
442.3702 4.763275
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