#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:38:01 +0300 (Thu, 24 May 2018) $
#$Revision: 916 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100036.rod $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100036
loop_
_publ_author_name
'Howard, C. J.'
'Sabine, T. M.'
'Dickson, F.'
_publ_section_title
;
 Structural and thermal parameters for rutile and anatase
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              462
_journal_page_last               468
_journal_paper_doi               10.1107/S010876819100335X
_journal_volume                  47
_journal_year                    1991
_chemical_compound_source        'Synthetic 4'
_chemical_formula_sum            'O2 Ti'
_chemical_name_mineral           Anatase
_space_group_IT_number           141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   3.7845
_cell_length_b                   3.7845
_cell_length_c                   9.5143
_cell_volume                     136.268
_exptl_crystal_density_diffrn    3.894
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_original_formula_sum        'Ti O2'
_cod_database_code               9015929
_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            R120013.rod
_rod_data_source.block           3500000
_rod_database.code               2100036
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 9015929 COD http://www.crystallography.net/cod/9015929.html
;
XRD analysis data was done.
;
loop_
_raman_spectrum.raman_shift
_raman_spectrum.intensity
103.1743 0.0000000E+00
103.6564 1.979095
104.1385 1.523071
104.6207 0.1395260
105.1028 0.2809140
105.5849 0.6291200
106.0670 2.968018
106.5491 5.522583
107.0313 6.879211
107.5134 6.756042
107.9955 5.827789
108.4776 4.315491
108.9597 1.890289
109.4418 0.1406250
109.9240 0.8793330
110.4061 0.9601140
110.8882 0.1976320
111.3703 2.713043
111.8524 6.383118
112.3345 10.71994
112.8167 15.95535
113.2988 21.64154
113.7809 27.80634
114.2630 34.31784
114.7451 41.06424
115.2272 47.91977
115.7094 54.92688
116.1915 62.16803
116.6736 69.00702
117.1557 76.66089
117.6378 85.66394
118.1199 95.89487
118.6021 106.7985
119.0842 117.7903
119.5663 128.9357
120.0484 141.4293
120.5305 155.2628
121.0126 170.4181
121.4948 187.0116
121.9769 205.1194
122.4590 224.1581
122.9411 243.2757
123.4232 262.6444
123.9053 283.4566
124.3875 306.2203
124.8696 330.7399
125.3517 356.1874
125.8338 382.2039
126.3159 409.7801
126.7980 439.2272
127.2802 470.5072
127.7623 503.0711
128.2444 537.0075
128.7265 572.3027
129.2086 607.6785
129.6907 643.5928
130.1729 679.2613
130.6550 714.1362
131.1371 748.1962
131.6192 781.8180
132.1013 815.2623
132.5834 848.2477
133.0656 882.3589
133.5477 917.0174
134.0298 952.8858
134.5119 990.7477
134.9940 1030.727
135.4761 1072.238
135.9583 1113.609
136.4404 1153.059
136.9225 1194.452
137.4046 1237.966
137.8867 1283.705
138.3688 1331.122
138.8510 1380.101
139.3331 1431.059
139.8152 1485.039
140.2973 1542.804
140.7794 1601.870
141.2615 1661.372
141.7437 1721.192
142.2258 1782.354
142.7079 1845.913
143.1900 1910.366
143.6721 1973.497
144.1542 2035.988
144.6364 2095.757
145.1185 2152.051
145.6006 2205.459
146.0827 2250.714
146.5648 2286.098
147.0469 2311.458
147.5291 2325.122
148.0112 2326.937
148.4933 2315.760
148.9754 2288.704
149.4575 2243.019
149.9396 2183.572
150.4218 2112.237
150.9039 2030.870
151.3860 1941.766
151.8681 1845.357
152.3502 1741.814
152.8323 1638.393
153.3145 1532.493
153.7966 1429.197
154.2787 1327.588
154.7608 1228.975
155.2429 1134.642
155.7250 1044.940
156.2072 959.9910
156.6893 881.9896
157.1714 810.5572
157.6535 744.4453
158.1356 683.0748
158.6177 626.4114
159.0999 574.1749
159.5820 526.3719
160.0641 483.5041
160.5462 444.0031
161.0283 408.2537
161.5104 375.5116
161.9926 345.5132
162.4747 318.2632
162.9568 293.0928
163.4389 269.9499
163.9210 248.7076
164.4031 228.8943
164.8853 210.6165
165.3674 193.6987
165.8495 178.3298
166.3316 164.5865
166.8137 152.0586
167.2958 140.4562
167.7780 129.6293
168.2601 119.4255
168.7422 109.7964
169.2243 100.7329
169.7064 92.47711
170.1885 85.35318
170.6707 78.76608
171.1528 72.16260
171.6349 65.62418
172.1170 59.44528
172.5991 53.94461
173.0812 49.15050
173.5634 44.43607
174.0455 39.43344
174.5276 34.76668
175.0097 30.84258
175.4918 27.59229
175.9739 24.63216
176.4561 21.50784
176.9382 17.94130
177.4203 15.08098
177.9024 13.32201
178.3845 11.87122
178.8666 10.49469
179.3488 9.087738
179.8309 7.487686
180.3130 5.435425
180.7951 2.369293
181.2772 0.2100370
181.7593 0.5914610
182.2415 0.9030150
182.7236 1.349930
183.2057 2.079712
183.6878 2.800095
184.1699 3.034363
184.6520 2.316986
185.1342 2.036789
185.6163 2.520813
186.0984 3.314804
186.5805 3.946167
187.0626 4.273743
187.5447 4.451065
188.0269 4.740662
188.5090 5.195129
188.9911 5.543991
189.4732 5.738525
189.9553 5.787750
190.4374 5.734406
190.9196 5.662170
191.4017 5.345032
191.8838 4.379700
192.3659 2.747757
192.8480 1.085114
193.3301 0.2641600
193.8123 1.385071
194.2944 2.594406
194.7765 3.912369
195.2586 5.451920
195.7407 7.209091
196.2228 9.177933
196.7050 11.48083
197.1871 14.32881
197.6692 17.70020
198.1513 21.06583
198.6334 24.38000
199.1155 27.60577
199.5977 30.85193
200.0798 34.09328
200.5619 36.97275
201.0440 39.25313
201.5261 40.97710
202.0082 41.82469
202.4904 41.49634
202.9725 40.41313
203.4546 38.59897
203.9367 36.11160
204.4188 33.15433
204.9009 29.88469
205.3831 26.10898
205.8652 22.64024
206.3473 19.42645
206.8294 16.55698
207.3115 14.13406
207.7936 12.16646
208.2758 10.56734
208.7579 9.287277
209.2400 8.580505
209.7221 7.636063
210.2042 6.087601
210.6863 4.599091
211.1685 3.637421
211.6506 3.282822
212.1327 3.268478
212.6148 3.200623
213.0969 3.000000
213.5790 2.937164
214.0612 3.127853
214.5433 3.375641
215.0254 3.510895
215.5075 3.500870
215.9896 3.424423
216.4717 3.390106
216.9539 3.376160
217.4360 3.483963
217.9181 3.830154
218.4002 4.237030
218.8823 4.515945
219.3644 4.621658
219.8466 4.663269
220.3287 4.792191
220.8108 5.026566
221.2929 5.251190
221.7750 5.512939
222.2571 5.728867
222.7393 5.721405
223.2214 5.415192
223.7035 5.128784
224.1856 5.350006
224.6677 6.033447
225.1498 6.677490
225.6320 7.213409
226.1141 7.618332
226.5962 7.804794
227.0783 7.694931
227.5604 7.552368
228.0425 7.633926
228.5247 7.919235
229.0068 8.293808
229.4889 8.750229
229.9710 9.228424
230.4531 9.623199
230.9352 9.907684
231.4174 10.17723
231.8995 10.56509
232.3816 11.02077
232.8637 11.37039
233.3458 11.46106
233.8279 11.36478
234.3101 11.29431
234.7922 11.17905
235.2743 11.19562
235.7564 11.49570
236.2385 12.00146
236.7206 12.54643
237.2028 13.05699
237.6849 13.53789
238.1670 14.01869
238.6491 14.60950
239.1312 14.87082
239.6133 14.53839
240.0955 13.89949
240.5776 13.34235
241.0597 13.08980
241.5418 13.08765
242.0239 13.14003
242.5060 13.50290
242.9882 13.66678
243.4703 13.28426
243.9524 12.62144
244.4345 12.09900
244.9166 11.98984
245.3987 12.17764
245.8809 12.09003
246.3630 11.46353
246.8451 10.87761
247.3272 10.46159
247.8093 10.18376
248.2914 10.04750
248.7736 10.07442
249.2557 10.15665
249.7378 9.811554
250.2199 8.233246
250.7020 7.328613
251.1841 7.851456
251.6663 8.944321
252.1484 9.558716
252.6305 9.172928
253.1126 8.128967
253.5947 7.509750
254.0768 7.882339
254.5590 8.022293
255.0411 7.734467
255.5232 7.226166
256.0053 6.670959
256.4874 6.146179
256.9695 5.706390
257.4517 5.476196
257.9338 5.571899
258.4159 5.768982
258.8980 6.209549
259.3801 6.687973
259.8622 6.968262
260.3444 6.971130
260.8265 6.826141
261.3086 6.770462
261.7907 6.762238
262.2728 6.938492
262.7549 7.579727
263.2371 8.260956
263.7192 8.533997
264.2013 8.287674
264.6834 7.762848
265.1655 7.286499
265.6476 6.816071
266.1298 6.556412
266.6119 6.632690
267.0940 6.859100
267.5761 7.134506
268.0582 7.415329
268.5403 7.539307
269.0225 7.286102
269.5046 6.549896
269.9867 6.017395
270.4688 5.845749
270.9509 5.789673
271.4330 5.669678
271.9152 5.468918
272.3973 5.226578
272.8794 4.978714
273.3615 4.716766
273.8436 4.382141
274.3257 3.792953
274.8079 3.259293
275.2900 3.070236
275.7721 3.231857
276.2542 3.521210
276.7363 3.875046
277.2184 4.206818
277.7006 4.124802
278.1827 3.187210
278.6648 2.191132
279.1469 1.724640
279.6290 1.745285
280.1111 1.837448
280.5933 1.767807
281.0754 1.568863
281.5575 1.402206
282.0396 1.305618
282.5217 1.228012
283.0038 1.139282
283.4860 1.035309
283.9681 0.9159700
284.4502 0.7984160
284.9323 0.6379550
285.4144 0.3269200
285.8965 0.2538450
286.3787 0.6867520
286.8608 0.6312560
287.3429 0.2123870
287.8250 0.1269070
288.3071 0.2601620
288.7892 0.2173000
289.2714 1.8021001E-02
289.7535 0.3597110
290.2356 0.6892090
290.7177 0.8976440
291.1998 0.9836730
291.6819 0.9008330
292.1641 0.5566410
292.6462 0.2012330
293.1283 0.1165010
293.6104 0.2702790
294.0925 0.4925540
294.5746 0.8710780
295.0568 1.247879
295.5389 1.308334
296.0210 1.000305
296.5031 0.4190220
296.9852 0.7790530
297.4673 2.269821
297.9495 3.040665
298.4316 2.258072
298.9137 0.7637020
299.3958 0.1748810
299.8779 0.4388580
300.3600 0.5855100
300.8422 1.060120
301.3243 1.657639
301.8064 2.001755
302.2885 1.929672
302.7706 1.648239
303.2527 1.324356
303.7349 0.9449160
304.2170 0.7055510
304.6991 0.7895200
305.1812 1.028336
305.6633 1.200745
306.1454 1.278000
306.6276 1.289825
307.1097 1.298279
307.5918 1.297607
308.0739 1.111618
308.5560 0.4994050
309.0381 0.1686100
309.5203 0.4176790
310.0024 0.1922450
310.4845 9.5670000E-03
310.9666 0.1698150
311.4487 0.6696930
311.9308 1.216888
312.4130 1.842148
312.8951 2.360962
313.3772 2.621811
313.8593 2.644226
314.3414 2.510666
314.8235 2.020309
315.3057 1.413696
315.7878 1.414612
316.2699 2.324921
316.7520 3.260376
317.2341 3.499023
317.7162 3.271698
318.1984 3.044250
318.6805 3.001617
319.1626 3.045776
319.6447 2.999039
320.1268 2.832550
320.6089 2.729126
321.0911 2.799133
321.5732 2.998779
322.0553 3.295197
322.5374 3.737259
323.0195 4.185898
323.5016 4.486832
323.9838 4.642502
324.4659 4.775345
324.9480 4.953613
325.4301 5.110229
325.9122 5.133072
326.3943 4.982132
326.8765 4.880112
327.3586 5.106216
327.8407 5.571381
328.3228 5.733246
328.8049 5.316559
329.2870 4.765961
329.7692 4.565857
330.2513 4.684525
330.7334 4.787247
331.2155 4.609802
331.6976 4.310226
332.1797 4.302292
332.6619 4.718857
333.1440 5.176224
333.6261 5.298523
334.1082 5.213943
334.5903 5.222473
335.0724 5.552628
335.5546 5.951248
336.0367 6.009674
336.5188 5.684082
337.0009 5.476608
337.4830 5.792435
337.9651 6.387558
338.4473 6.779343
338.9294 6.788818
339.4115 6.788605
339.8936 7.071777
340.3757 7.615631
340.8578 8.244659
341.3400 8.918015
341.8221 9.631821
342.3042 10.31226
342.7863 10.90038
343.2684 11.75870
343.7505 13.50250
344.2327 15.61766
344.7148 16.73515
345.1969 16.34612
345.6790 15.54384
346.1611 15.57257
346.6432 16.29774
347.1254 17.11064
347.6075 17.80183
348.0896 18.51131
348.5717 19.42786
349.0538 20.58084
349.5359 21.81470
350.0181 23.05908
350.5002 24.30327
350.9823 25.50327
351.4644 26.69058
351.9465 27.77965
352.4286 28.51096
352.9108 29.00905
353.3929 29.95538
353.8750 31.81133
354.3571 34.21770
354.8392 36.24042
355.3214 37.76283
355.8035 39.19255
356.2856 40.50119
356.7677 41.83981
357.2498 43.52904
357.7319 45.69743
358.2141 48.03712
358.6962 50.11324
359.1783 51.85289
359.6604 53.76323
360.1425 56.06700
360.6246 58.50822
361.1068 60.80354
361.5889 62.95537
362.0710 65.12001
362.5531 67.36971
363.0352 69.73488
363.5173 72.51810
363.9995 76.06981
364.4816 79.67111
364.9637 82.95639
365.4458 86.00722
365.9279 89.02893
366.4100 92.09821
366.8922 95.28894
367.3743 98.83455
367.8564 102.8410
368.3385 107.0223
368.8206 111.4692
369.3027 116.0255
369.7849 120.4345
370.2670 124.6207
370.7491 128.8301
371.2312 133.3992
371.7133 138.3816
372.1954 143.5399
372.6776 149.2223
373.1597 154.7576
373.6418 159.5326
374.1239 163.7173
374.6060 168.1086
375.0881 173.4453
375.5703 179.6708
376.0524 185.4347
376.5345 190.1810
377.0166 195.1479
377.4987 200.7509
377.9808 206.7343
378.4630 212.7592
378.9451 218.6712
379.4272 224.4765
379.9093 230.1744
380.3914 235.7448
380.8735 241.2769
381.3557 246.9254
381.8378 252.4333
382.3199 257.5084
382.8020 262.1988
383.2841 266.9045
383.7662 272.1924
384.2484 278.2982
384.7305 283.4550
385.2126 286.8896
385.6947 290.0814
386.1768 293.4453
386.6589 296.9124
387.1411 300.3048
387.6232 303.5711
388.1053 306.6339
388.5874 309.2473
389.0695 311.5672
389.5516 313.1084
390.0338 313.5557
390.5159 313.4112
390.9980 313.1526
391.4801 312.9093
391.9622 312.4098
392.4443 311.3079
392.9265 309.6133
393.4086 307.5717
393.8907 305.1407
394.3728 302.3601
394.8549 299.3600
395.3370 296.0719
395.8192 292.2814
396.3013 287.8724
396.7834 282.8321
397.2655 277.1162
397.7476 270.6294
398.2297 263.8648
398.7119 256.7904
399.1940 249.6185
399.6761 242.6859
400.1582 236.1503
400.6403 229.7749
401.1224 223.4267
401.6046 217.0153
402.0867 210.3315
402.5688 203.2077
403.0509 195.9238
403.5330 188.7450
404.0151 181.6681
404.4973 174.7858
404.9794 168.1146
405.4615 161.6692
405.9436 155.5213
406.4257 149.7482
406.9078 144.0548
407.3900 138.1562
407.8721 132.1687
408.3542 126.5412
408.8363 121.3405
409.3184 116.4989
409.8005 112.2278
410.2827 108.3576
410.7648 104.3723
411.2469 100.0381
411.7290 95.48030
412.2111 90.93225
412.6932 86.19972
413.1754 81.94344
413.6575 78.55103
414.1396 75.54880
414.6217 72.36609
415.1038 68.93710
415.5859 65.66982
416.0681 63.03748
416.5502 61.13972
417.0323 58.75272
417.5144 55.34138
417.9965 52.08185
418.4786 49.45924
418.9608 47.34174
419.4429 45.41846
419.9250 43.53799
420.4071 41.70320
420.8892 39.92981
421.3713 38.42470
421.8535 36.66620
422.3356 34.31355
422.8177 31.93883
423.2998 29.95889
423.7819 28.43428
424.2640 27.24197
424.7462 26.33720
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