#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-06-07 11:16:29 +0300 (Thu, 07 Jun 2018) $
#$Revision: 1050 $
#$URL: svn://172.16.1.111/rod/cif/1/00/05/1000500.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_1000500
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        R050591
_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            R050591.rod
_rod_data_source.block           3500000
_rod_database.code               1000500
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
121.0065 0.0000000E+00
121.4886 135.0303
121.9707 22.30420
122.4529 45.96484
122.9350 58.94873
123.4171 260.3369
123.8992 541.2637
124.3813 879.8262
124.8634 1272.801
125.3456 1704.171
125.8277 2148.788
126.3098 2623.568
126.7919 3084.739
127.2740 3472.486
127.7561 3783.212
128.2383 4004.601
128.7204 4039.319
129.2025 3930.679
129.6846 3906.592
130.1667 4089.468
130.6488 4458.788
131.1310 4984.607
131.6131 5689.723
132.0952 6499.853
132.5773 7311.409
133.0594 8127.911
133.5415 8901.354
134.0237 9603.445
134.5058 10238.76
134.9879 10827.09
135.4700 11359.58
135.9521 11861.69
136.4343 12422.79
136.9164 13047.89
137.3985 13715.76
137.8806 14411.78
138.3627 15137.31
138.8448 15901.47
139.3270 16714.67
139.8091 17579.82
140.2912 18475.47
140.7733 19391.05
141.2554 20370.82
141.7375 21444.41
142.2197 22622.66
142.7018 23891.57
143.1839 25236.76
143.6660 26646.38
144.1481 28214.12
144.6302 29905.83
145.1124 31774.70
145.5945 33850.14
146.0766 36148.30
146.5587 38671.25
147.0408 41429.91
147.5230 44427.59
148.0051 47590.94
148.4872 50698.04
148.9693 53586.28
149.4514 56469.43
149.9335 59624.07
150.4157 62530.06
150.8978 65051.69
151.3799 67437.20
151.8620 69031.76
152.3441 69953.87
152.8262 70118.25
153.3084 69326.35
153.7905 67404.34
154.2726 64706.25
154.7547 61273.40
155.2368 56841.87
155.7189 52317.29
156.2011 47647.12
156.6832 42917.50
157.1653 38473.05
157.6474 34279.71
158.1295 30434.86
158.6116 26986.73
159.0938 23985.33
159.5759 21299.60
160.0580 18931.22
160.5401 16859.00
161.0222 15006.77
161.5044 13375.44
161.9865 11919.97
162.4686 10612.35
162.9507 9465.503
163.4328 8440.062
163.9149 7530.262
164.3971 6720.500
164.8792 5982.719
165.3613 5309.248
165.8434 4695.483
166.3255 4134.886
166.8076 3636.075
167.2898 3187.225
167.7719 2784.159
168.2540 2424.801
168.7361 2094.037
169.2182 1787.006
169.7003 1519.825
170.1825 1307.169
170.6646 1140.238
171.1467 1003.005
171.6288 882.2295
172.1109 773.4141
172.5931 669.4431
173.0752 562.7988
173.5573 450.4519
174.0394 337.6655
174.5215 234.1086
175.0036 142.2986
175.4858 64.20435
175.9679 1.119141
176.4500 54.29639
176.9321 91.45996
177.4142 117.6355
177.8963 143.3904
178.3785 172.6731
178.8606 211.2258
179.3427 252.6318
179.8248 296.7441
180.3069 335.0347
180.7890 359.5205
181.2712 373.3884
181.7533 383.4155
182.2354 395.2495
182.7175 405.3896
183.1996 404.2205
183.6818 391.0376
184.1639 371.4907
184.6460 354.1987
185.1281 337.6455
185.6102 313.6975
186.0923 280.6375
186.5745 237.3569
187.0566 180.4958
187.5387 109.3818
188.0208 25.50708
188.5029 64.57568
188.9850 162.3499
189.4672 287.8445
189.9493 457.5959
190.4314 665.3918
190.9135 888.0256
191.3956 1125.027
191.8777 1372.709
192.3599 1650.411
192.8420 1957.404
193.3241 2228.745
193.8062 2469.311
194.2883 2669.606
194.7704 2680.844
195.2526 2468.740
195.7347 2116.185
196.2168 1738.667
196.6989 1330.163
197.1810 967.7148
197.6632 699.0051
198.1453 521.2920
198.6274 380.6687
199.1095 277.7964
199.5916 205.2612
200.0737 151.4260
200.5559 116.3022
201.0380 96.45703
201.5201 91.75757
202.0022 102.4827
202.4843 121.4663
202.9664 148.7507
203.4486 183.6587
203.9307 225.8293
204.4128 276.1975
204.8949 329.3279
205.3770 378.5852
205.8591 420.8230
206.3413 482.4863
206.8234 567.4407
207.3055 670.4822
207.7876 777.6133
208.2697 885.4299
208.7519 1005.147
209.2340 1145.454
209.7161 1309.710
210.1982 1477.456
210.6803 1648.401
211.1624 1821.740
211.6446 2002.810
212.1267 2204.880
212.6088 2379.686
213.0909 2515.059
213.5730 2627.898
214.0551 2635.537
214.5373 2523.954
215.0194 2309.566
215.5015 2019.199
215.9836 1612.100
216.4657 1209.193
216.9478 861.0438
217.4300 569.0674
217.9121 326.6221
218.3942 139.7462
218.8763 1.383789
219.3584 103.2799
219.8405 166.9225
220.3227 208.8086
220.8048 237.4130
221.2869 252.2299
221.7690 256.1162
222.2511 248.4078
222.7333 229.9410
223.2154 203.4871
223.6975 170.4908
224.1796 126.7106
224.6617 71.21973
225.1438 7.661743
225.6260 76.28516
226.1081 178.7142
226.5902 302.2999
227.0723 451.0042
227.5544 626.1392
228.0365 826.7273
228.5187 1054.898
229.0008 1319.758
229.4829 1589.924
229.9650 1872.387
230.4471 2159.639
230.9292 2434.219
231.4114 2698.181
231.8935 2951.908
232.3756 3189.798
232.8577 3402.780
233.3398 3630.133
233.8220 3873.166
234.3041 4128.765
234.7862 4385.384
235.2683 4634.609
235.7504 4897.066
236.2325 5183.588
236.7147 5486.708
237.1968 5817.557
237.6789 6168.434
238.1610 6550.260
238.6431 6983.677
239.1252 7469.805
239.6074 8016.122
240.0895 8624.771
240.5716 9278.041
241.0537 10030.12
241.5358 10900.35
242.0179 11861.93
242.5001 12865.02
242.9822 13919.63
243.4643 15001.48
243.9464 16127.74
244.4285 17366.81
244.9106 18453.41
245.3928 19475.14
245.8749 20302.31
246.3570 20715.91
246.8391 20716.66
247.3212 20288.41
247.8034 19369.65
248.2855 17848.93
248.7676 16269.57
249.2497 14549.49
249.7318 12820.03
250.2139 11272.44
250.6961 9905.456
251.1782 8720.702
251.6603 7722.689
252.1424 6923.758
252.6245 6224.812
253.1066 5628.137
253.5888 5123.169
254.0709 4692.405
254.5530 4351.959
255.0351 4051.764
255.5172 3785.176
255.9993 3552.002
256.4815 3337.656
256.9636 3142.032
257.4457 2966.581
257.9278 2813.373
258.4099 2688.075
258.8921 2571.921
259.3742 2459.457
259.8563 2352.110
260.3384 2257.649
260.8205 2180.229
261.3026 2112.089
261.7848 2044.050
262.2669 1974.010
262.7490 1911.386
263.2311 1859.245
263.7132 1816.724
264.1953 1777.584
264.6775 1742.518
265.1596 1709.952
265.6417 1678.159
266.1238 1646.966
266.6059 1617.093
267.0880 1588.995
267.5702 1562.379
268.0523 1537.002
268.5344 1512.241
269.0165 1489.376
269.4986 1469.345
269.9807 1452.410
270.4629 1436.112
270.9450 1419.411
271.4271 1403.220
271.9092 1391.583
272.3913 1384.459
272.8734 1381.972
273.3556 1385.605
273.8377 1396.509
274.3198 1405.743
274.8019 1412.981
275.2840 1416.000
275.7661 1409.849
276.2483 1391.255
276.7304 1365.530
277.2125 1335.656
277.6946 1303.826
278.1768 1278.326
278.6589 1263.275
279.1410 1252.716
279.6231 1232.099
280.1052 1200.762
280.5873 1171.409
281.0695 1151.373
281.5516 1141.013
282.0337 1132.887
282.5158 1128.209
282.9979 1125.543
283.4800 1119.323
283.9622 1108.338
284.4443 1107.213
284.9264 1125.935
285.4085 1161.141
285.8906 1190.154
286.3727 1211.577
286.8549 1228.437
287.3370 1242.084
287.8191 1253.013
288.3012 1272.460
288.7833 1308.714
289.2654 1356.323
289.7476 1393.691
290.2297 1419.337
290.7118 1446.409
291.1939 1488.173
291.6760 1543.318
292.1581 1606.126
292.6403 1674.575
293.1224 1749.640
293.6045 1834.597
294.0866 1928.843
294.5687 2035.113
295.0508 2155.783
295.5330 2290.745
296.0151 2436.708
296.4972 2594.108
296.9793 2764.154
297.4614 2941.088
297.9435 3126.931
298.4257 3329.810
298.9078 3558.213
299.3899 3807.120
299.8720 4058.187
300.3541 4307.521
300.8362 4566.335
301.3184 4849.312
301.8005 5156.428
302.2826 5475.232
302.7647 5801.766
303.2469 6136.438
303.7290 6488.834
304.2111 6858.929
304.6932 7239.255
305.1753 7610.851
305.6574 7981.866
306.1396 8357.318
306.6217 8741.720
307.1038 9135.911
307.5859 9540.475
308.0680 9958.955
308.5501 10389.17
309.0323 10838.17
309.5144 11297.51
309.9965 11751.85
310.4786 12191.51
310.9607 12631.86
311.4428 13084.82
311.9250 13548.95
312.4071 14028.51
312.8892 14532.29
313.3713 15038.77
313.8534 15529.62
314.3355 15996.30
314.8177 16441.12
315.2998 16881.30
315.7819 17306.48
316.2640 17672.39
316.7461 17955.48
317.2282 18168.53
317.7104 18327.33
318.1925 18458.93
318.6746 18498.86
319.1567 18427.01
319.6388 18247.01
320.1209 17969.48
320.6031 17578.76
321.0852 17106.08
321.5673 16559.13
322.0494 15922.55
322.5315 15251.25
323.0136 14539.90
323.4958 13803.96
323.9779 13068.47
324.4600 12319.86
324.9421 11585.65
325.4242 10881.41
325.9064 10205.29
326.3885 9552.365
326.8706 8909.715
327.3527 8296.724
327.8348 7725.171
328.3170 7209.369
328.7991 6718.105
329.2812 6250.236
329.7633 5803.294
330.2454 5385.850
330.7275 5005.955
331.2097 4653.124
331.6918 4321.465
332.1739 4011.381
332.6560 3719.470
333.1381 3451.827
333.6202 3204.823
334.1024 2972.013
334.5845 2755.583
335.0666 2554.039
335.5487 2367.416
336.0308 2200.294
336.5129 2040.301
336.9951 1885.263
337.4772 1739.221
337.9593 1604.280
338.4414 1481.160
338.9235 1366.446
339.4056 1257.584
339.8878 1155.479
340.3699 1060.061
340.8520 970.5737
341.3341 888.5212
341.8162 814.0503
342.2983 748.2722
342.7805 684.1897
343.2626 619.4253
343.7447 554.5876
344.2268 497.1951
344.7089 447.2698
345.1910 400.8125
345.6732 353.0420
346.1553 304.2805
346.6374 263.9268
347.1195 235.9685
347.6016 214.2324
348.0837 184.5620
348.5659 147.3040
349.0480 112.3457
349.5301 89.55493
350.0122 74.27271
350.4944 54.20068
350.9765 26.22656
351.4586 0.9575200
351.9407 13.52954
352.4228 15.28027
352.9049 18.82056
353.3871 34.67041
353.8692 54.25757
354.3513 66.05273
354.8334 69.30908
355.3155 69.40308
355.7976 70.35693
356.2798 71.12109
356.7619 70.01221
357.2440 64.39062
357.7261 58.29370
358.2082 55.23315
358.6903 54.75903
359.1725 53.61768
359.6546 49.59326
360.1367 44.35400
360.6188 39.44507
361.1009 35.98486
361.5830 31.78198
362.0652 25.86450
362.5473 18.48535
363.0294 10.28027
363.5115 1.267090
363.9936 11.54907
364.4757 17.72290
364.9579 18.24292
365.4400 19.00146
365.9221 23.43311
366.4042 28.12378
366.8863 28.73511
367.3684 23.88550
367.8506 15.78784
368.3327 4.315430
368.8148 10.66919
369.2969 26.42944
369.7790 45.33643
370.2611 63.43945
370.7433 78.31238
371.2254 91.85608
371.7075 98.78113
372.1896 96.13025
372.6717 86.30920
373.1538 79.26587
373.6360 75.87659
374.1181 73.90076
374.6002 73.46716
375.0823 77.01208
375.5645 72.90320
376.0466 59.05981
376.5287 39.94092
377.0108 22.91187
377.4929 8.920898
377.9750 6.240967
378.4572 23.43140
378.9393 42.81348
379.4214 66.16724
379.9035 94.06079
380.3856 122.8369
380.8677 146.9182
381.3499 166.9639
381.8320 192.0874
382.3141 226.2478
382.7962 264.6587
383.2783 296.3389
383.7604 321.8069
384.2426 351.2605
384.7247 393.2131
385.2068 443.4109
385.6889 494.5525
386.1710 545.6187
386.6531 597.8486
387.1353 652.6821
387.6174 709.7280
388.0995 768.9131
388.5816 831.1726
389.0637 896.0410
389.5458 962.0684
390.0280 1029.984
390.5101 1105.055
390.9922 1192.840
391.4743 1288.676
391.9564 1388.324
392.4385 1485.909
392.9207 1592.055
393.4028 1714.250
393.8849 1848.766
394.3670 1985.703
394.8491 2116.541
395.3312 2250.846
395.8134 2393.740
396.2955 2546.243
396.7776 2706.938
397.2597 2875.767
397.7418 3050.618
398.2239 3230.255
398.7061 3415.218
399.1882 3602.626
399.6703 3788.425
400.1524 3972.082
400.6346 4172.524
401.1167 4393.844
401.5988 4626.080
402.0809 4862.562
402.5630 5104.744
403.0451 5349.571
403.5273 5596.356
404.0094 5844.052
404.4915 6085.704
404.9736 6319.162
405.4557 6552.859
405.9378 6796.896
406.4200 7053.913
406.9021 7291.258
407.3842 7506.494
407.8663 7701.792
408.3484 7879.437
408.8305 8040.225
409.3127 8180.915
409.7948 8306.619
410.2769 8409.110
410.7590 8462.188
411.2411 8465.442
411.7232 8430.195
412.2054 8367.839
412.6875 8273.479
413.1696 8134.019
413.6517 7943.129
414.1338 7717.471
414.6159 7471.146
415.0981 7206.679
415.5802 6931.923
416.0623 6652.062
416.5444 6362.988
417.0265 6065.380
417.5086 5756.975
417.9908 5450.448
418.4729 5153.020
418.9550 4863.622
419.4371 4586.584
419.9192 4324.948
420.4013 4068.972
420.8835 3809.981
421.3656 3553.534
421.8477 3310.764
422.3298 3088.023
422.8119 2880.812
423.2940 2685.350
423.7762 2503.747
424.2583 2332.233
424.7404 2172.333
425.2225 2024.095
425.7047 1882.929
426.1868 1751.632
426.6689 1625.118
427.1510 1499.932
427.6331 1376.823
428.1152 1263.628
428.5974 1160.759
429.0795 1065.827
429.5616 977.5771
430.0437 898.1919
430.5258 820.4707
431.0079 743.5225
431.4901 668.8882
431.9722 599.7771
432.4543 536.4985
432.9364 475.9890
433.4185 418.1531
433.9006 363.9419
434.3828 316.4968
434.8649 275.7820
435.3470 240.4368
435.8291 210.1907
436.3112 184.0823
436.7933 160.6931
437.2755 140.4373
437.7576 121.2434
438.2397 100.4207
438.7218 78.60962
439.2039 57.88940
439.6860 38.12109
440.1682 20.59766
440.6503 6.853027
441.1324 3.215820
441.6145 9.529785
442.0966 10.04248
442.5787 7.633545
443.0609 5.414795
443.5430 6.666016
444.0251 5.883057
444.5072 0.5136720
444.9893 8.568359
445.4714 18.26636
445.9536 25.91699
446.4357 35.76172
446.9178 50.26807
447.3999 72.06006
447.8820 92.04614
448.3641 111.1555
448.8463 127.9587
449.3284 140.9370
449.8105 147.8550
450.2926 154.9724
450.7747 163.8074
451.2569 173.8501
451.7390 181.7100
452.2211 187.3889
452.7032 190.9795
453.1853 192.2236
453.6674 191.0049
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