#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 16:37:57 +0300 (Thu, 24 May 2018) $
#$Revision: 915 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100035.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_2100035
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 3'
_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            R070582.rod
_rod_data_source.block           3500000
_rod_database.code               2100035
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
115.5325 0.0000000E+00
116.0146 91.28076
116.4967 31.44580
116.9788 36.87793
117.4609 24.60498
117.9431 49.11133
118.4252 175.8291
118.9073 348.4624
119.3894 549.3110
119.8715 788.8608
120.3536 1080.524
120.8358 1429.439
121.3179 1828.907
121.8000 2272.164
122.2821 2721.850
122.7642 3234.043
123.2464 3829.444
123.7285 4503.499
124.2106 5239.270
124.6927 6025.965
125.1748 6876.321
125.6569 7785.859
126.1391 8774.906
126.6212 9814.714
127.1033 10879.12
127.5854 11979.96
128.0675 13086.86
128.5496 14183.72
129.0318 15275.18
129.5139 16356.51
129.9960 17428.09
130.4781 18489.83
130.9602 19554.47
131.4423 20604.70
131.9245 21674.85
132.4066 22788.15
132.8887 23939.85
133.3708 25093.74
133.8529 26194.35
134.3350 27220.66
134.8172 28351.68
135.2993 29700.10
135.7814 31090.71
136.2635 32438.41
136.7456 33728.93
137.2277 35011.35
137.7099 36364.96
138.1920 37883.18
138.6741 39300.24
139.1562 40666.11
139.6383 41911.98
140.1204 43036.42
140.6026 44031.35
141.0847 44827.67
141.5668 45177.47
142.0489 44942.71
142.5310 44375.39
143.0131 43481.50
143.4953 42276.91
143.9774 40772.82
144.4595 38947.91
144.9416 36822.29
145.4237 34656.23
145.9058 32436.84
146.3880 30207.86
146.8701 27915.28
147.3522 25585.20
147.8343 23335.88
148.3164 21259.40
148.7985 19374.27
149.2807 17603.59
149.7628 15909.73
150.2449 14326.38
150.7270 12906.32
151.2091 11652.01
151.6912 10526.30
152.1734 9518.791
152.6555 8609.175
153.1376 7777.620
153.6197 7029.197
154.1018 6359.103
154.5839 5753.243
155.0661 5227.075
155.5482 4753.355
156.0303 4300.059
156.5124 3865.905
156.9945 3465.476
157.4766 3108.279
157.9588 2794.540
158.4409 2514.043
158.9230 2280.378
159.4051 2073.043
159.8872 1882.935
160.3694 1708.750
160.8515 1546.326
161.3336 1388.140
161.8157 1229.578
162.2978 1091.512
162.7799 984.9598
163.2621 892.3169
163.7442 803.3011
164.2263 714.0286
164.7084 626.3337
165.1905 541.7045
165.6726 456.1554
166.1548 381.7247
166.6369 324.0520
167.1190 275.9116
167.6011 231.1798
168.0832 186.3828
168.5653 141.1262
169.0475 92.32300
169.5296 27.65820
170.0117 27.09302
170.4938 64.13232
170.9759 88.45642
171.4580 108.3553
171.9402 129.4954
172.4223 151.9216
172.9044 174.8348
173.3865 197.8301
173.8686 218.1864
174.3507 231.8627
174.8329 239.6909
175.3150 246.3203
175.7971 258.2383
176.2792 276.7665
176.7613 285.3235
177.2434 282.0238
177.7256 271.5465
178.2077 255.4861
178.6898 234.3253
179.1719 211.7870
179.6540 191.5560
180.1361 173.7920
180.6183 155.5565
181.1004 135.6262
181.5825 115.4551
182.0646 97.81958
182.5467 83.96240
183.0288 69.31091
183.5110 46.09375
183.9931 15.55566
184.4752 12.01428
184.9573 29.70813
185.4394 41.88135
185.9215 59.37720
186.4037 86.26959
186.8858 116.0242
187.3679 141.8175
187.8500 163.7906
188.3321 185.2684
188.8142 205.7126
189.2964 226.0044
189.7785 253.5352
190.2606 291.5774
190.7427 336.7814
191.2248 386.3270
191.7069 440.1412
192.1891 496.9278
192.6712 557.2314
193.1533 621.7712
193.6354 682.6638
194.1175 747.6185
194.5996 802.2319
195.0818 837.3353
195.5639 850.9101
196.0460 846.0094
196.5281 823.5515
197.0102 777.3071
197.4923 731.0286
197.9745 687.3490
198.4566 646.3412
198.9387 608.6321
199.4208 574.0606
199.9029 542.2902
200.3850 511.4444
200.8672 478.5938
201.3493 452.4750
201.8314 436.0038
202.3135 424.4231
202.7956 412.9832
203.2777 399.6155
203.7599 386.1648
204.2420 378.0308
204.7241 380.9718
205.2062 382.5329
205.6883 380.1914
206.1704 376.1631
206.6526 372.8348
207.1347 371.5394
207.6168 372.2170
208.0989 374.2411
208.5810 377.0779
209.0631 382.0984
209.5453 391.2519
210.0274 402.5599
210.5095 413.0702
210.9916 421.0099
211.4737 426.6115
211.9559 431.9378
212.4380 438.3888
212.9201 443.1445
213.4022 443.5306
213.8843 441.4593
214.3664 441.2288
214.8486 445.8797
215.3307 455.1973
215.8128 463.4456
216.2949 469.5553
216.7770 475.7970
217.2591 484.3214
217.7413 494.1340
218.2234 501.6245
218.7055 503.5664
219.1876 500.1703
219.6697 499.9665
220.1518 503.5866
220.6340 509.3804
221.1161 517.8409
221.5982 528.3542
222.0803 537.6768
222.5624 542.7938
223.0445 543.8265
223.5267 547.3457
224.0088 555.3295
224.4909 564.2003
224.9730 572.1613
225.4551 578.9952
225.9372 583.1906
226.4194 582.1049
226.9015 576.0453
227.3836 571.4396
227.8657 569.1320
228.3478 567.1236
228.8299 564.6175
229.3121 561.9020
229.7942 555.8909
230.2763 542.7128
230.7584 523.5257
231.2405 504.2242
231.7226 485.7264
232.2048 468.2153
232.6869 452.1099
233.1690 437.5947
233.6511 423.0616
234.1332 407.8847
234.6153 392.2227
235.0975 375.2574
235.5796 356.2551
236.0617 336.7580
236.5438 318.8038
237.0259 302.6023
237.5080 287.7150
237.9902 274.6066
238.4723 262.6441
238.9544 250.0518
239.4365 233.9240
239.9186 217.1056
240.4007 205.8133
240.8829 202.3680
241.3650 199.7853
241.8471 193.3069
242.3292 184.0570
242.8113 173.6662
243.2934 159.5654
243.7756 145.0402
244.2577 138.0146
244.7398 140.2074
245.2219 146.4053
245.7040 156.8461
246.1861 168.6814
246.6683 175.2408
247.1504 169.1013
247.6325 155.2474
248.1146 148.8247
248.5967 153.6366
249.0788 158.8952
249.5610 156.4773
250.0431 149.7485
250.5252 145.7840
251.0073 150.6735
251.4894 161.2469
251.9715 165.9322
252.4537 160.7292
252.9358 155.9915
253.4179 157.6768
253.9000 163.5080
254.3821 169.2129
254.8642 172.8066
255.3464 174.3499
255.8285 173.8661
256.3106 169.5536
256.7927 166.1899
257.2748 166.5287
257.7570 169.1154
258.2391 171.2646
258.7212 171.3809
259.2033 169.7537
259.6854 167.8741
260.1675 165.7864
260.6497 163.4963
261.1318 161.1201
261.6139 158.4735
262.0960 155.2701
262.5781 150.9928
263.0602 146.2605
263.5424 143.9891
264.0245 146.9867
264.5066 147.9256
264.9887 142.4488
265.4708 133.7304
265.9529 126.8793
266.4351 125.1858
266.9172 127.2339
267.3993 127.6610
267.8814 126.0639
268.3635 123.8345
268.8456 121.3364
269.3278 118.2931
269.8099 114.1373
270.2920 107.8291
270.7741 100.6841
271.2562 97.90701
271.7383 104.3188
272.2205 108.0755
272.7026 102.5418
273.1847 92.92830
273.6668 86.39175
274.1489 87.04771
274.6310 92.25432
275.1132 94.24960
275.5953 91.14258
276.0774 88.21783
276.5595 87.24960
277.0416 87.10730
277.5237 86.40114
278.0059 84.35001
278.4880 81.24939
278.9701 77.84122
279.4522 73.91258
279.9343 70.71658
280.4164 67.77847
280.8986 65.95480
281.3807 66.32578
281.8628 69.37711
282.3449 73.45207
282.8270 75.44574
283.3091 75.63965
283.7913 73.27396
284.2734 65.92801
284.7555 57.41710
285.2376 51.55421
285.7197 49.87503
286.2018 49.73878
286.6840 45.64600
287.1661 34.42209
287.6482 27.61731
288.1303 31.35342
288.6124 37.48700
289.0945 39.32590
289.5767 35.02301
290.0588 29.02927
290.5409 28.77222
291.0230 37.15353
291.5051 41.75861
291.9872 37.68362
292.4694 31.39774
292.9515 26.55679
293.4336 23.97269
293.9157 22.68192
294.3978 21.73865
294.8799 21.25687
295.3621 20.55911
295.8442 18.96893
296.3263 17.56180
296.8084 16.55896
297.2905 16.10358
297.7726 16.79672
298.2548 20.20026
298.7369 26.91858
299.2190 31.24411
299.7011 31.74323
300.1832 30.20496
300.6653 25.71860
301.1475 19.16687
301.6296 14.26227
302.1117 16.08139
302.5938 24.85205
303.0759 28.56015
303.5580 21.09027
304.0402 14.37589
304.5223 15.47015
305.0044 22.48373
305.4865 28.71292
305.9686 28.59872
306.4507 22.96271
306.9329 19.16965
307.4150 18.16211
307.8971 17.79858
308.3792 16.92615
308.8613 15.90070
309.3434 15.42468
309.8256 15.60156
310.3077 16.58514
310.7898 19.88229
311.2719 28.49466
311.7540 33.73767
312.2361 28.44897
312.7183 18.14792
313.2004 11.81735
313.6825 15.55023
314.1646 23.79590
314.6467 23.55093
315.1288 10.57724
315.6110 0.8714900
316.0931 5.999725
316.5752 16.59814
317.0573 21.77304
317.5394 16.54141
318.0215 7.308197
318.5037 3.435150
318.9858 5.974609
319.4679 7.725861
319.9500 4.705627
320.4321 6.1248999E-02
320.9142 3.315948
321.3964 4.797943
321.8785 5.205566
322.3606 5.030609
322.8427 4.301270
323.3248 3.767944
323.8069 2.416351
324.2891 2.493011
324.7712 7.163788
325.2533 17.37454
325.7354 26.65540
326.2175 30.60037
326.6996 29.68222
327.1818 25.46835
327.6639 14.78522
328.1460 5.727783
328.6281 8.468384
329.1102 22.80969
329.5923 34.84210
330.0745 36.54715
330.5566 31.14627
331.0387 26.00381
331.5208 21.80811
332.0029 19.06107
332.4850 18.84329
332.9672 20.71063
333.4493 23.07251
333.9314 27.42798
334.4135 31.19098
334.8957 29.43600
335.3778 21.12497
335.8599 13.22272
336.3420 11.82477
336.8241 15.97034
337.3062 20.30615
337.7884 27.87036
338.2705 32.86765
338.7526 27.84338
339.2347 13.57214
339.7168 0.4213260
340.1989 4.921570
340.6811 3.578522
341.1632 2.777161
341.6453 1.717316
342.1274 1.933990
342.6095 4.999878
343.0916 10.10040
343.5738 14.63995
344.0559 17.15152
344.5380 18.63889
345.0201 22.44186
345.5022 30.53027
345.9843 37.27499
346.4665 39.59091
346.9486 40.05255
347.4307 43.17145
347.9128 50.65240
348.3949 59.64178
348.8770 64.88641
349.3592 63.80432
349.8413 64.31827
350.3234 66.51797
350.8055 70.64587
351.2876 77.81970
351.7697 87.91525
352.2519 98.51447
352.7340 106.5396
353.2161 110.8428
353.6982 116.9858
354.1803 125.7564
354.6624 135.4386
355.1446 145.7656
355.6267 156.2528
356.1088 165.3904
356.5909 171.2636
357.0730 173.6631
357.5551 182.7019
358.0373 207.3848
358.5194 228.8689
359.0015 239.3366
359.4836 242.9604
359.9657 247.1673
360.4478 256.2538
360.9300 269.4667
361.4121 283.9189
361.8942 300.2111
362.3763 316.9225
362.8584 331.9798
363.3405 348.2536
363.8227 369.9800
364.3048 398.6385
364.7869 429.7003
365.2690 454.0783
365.7511 467.2656
366.2332 485.6954
366.7154 513.8458
367.1975 545.3697
367.6796 577.8245
368.1617 610.3396
368.6438 640.8353
369.1259 664.8229
369.6081 681.1723
370.0902 705.5632
370.5723 745.1172
371.0544 786.8138
371.5365 823.4838
372.0186 856.4033
372.5008 891.0618
372.9829 931.8928
373.4650 977.3978
373.9471 1021.101
374.4292 1061.644
374.9113 1103.143
375.3935 1148.485
375.8756 1196.245
376.3577 1244.018
376.8398 1290.283
377.3219 1337.047
377.8040 1387.983
378.2862 1443.358
378.7683 1496.953
379.2504 1542.511
379.7325 1586.689
380.2146 1639.458
380.6967 1703.658
381.1789 1770.563
381.6610 1837.911
382.1431 1904.113
382.6252 1962.388
383.1073 2009.984
383.5894 2050.417
384.0716 2088.744
384.5537 2125.083
385.0358 2160.125
385.5179 2194.457
386.0000 2227.549
386.4821 2256.524
386.9643 2280.359
387.4464 2306.336
387.9285 2343.507
388.4106 2393.785
388.8927 2434.163
389.3748 2466.276
389.8570 2487.552
390.3391 2491.981
390.8212 2483.167
391.3033 2473.130
391.7854 2469.621
392.2675 2470.504
392.7497 2462.265
393.2318 2445.077
393.7139 2419.779
394.1960 2383.408
394.6781 2339.220
395.1602 2291.313
395.6424 2241.035
396.1245 2189.286
396.6066 2138.172
397.0887 2094.489
397.5708 2039.654
398.0529 1964.134
398.5351 1885.150
399.0172 1815.567
399.4993 1755.722
399.9814 1695.940
400.4635 1624.599
400.9456 1540.000
401.4278 1465.821
401.9099 1411.655
402.3920 1358.788
402.8741 1300.191
403.3562 1238.155
403.8383 1177.061
404.3205 1119.517
404.8026 1064.865
405.2847 1009.489
405.7668 949.3207
406.2489 898.0798
406.7310 869.0869
407.2132 847.0295
407.6953 816.5833
408.1774 772.7696
408.6595 726.3451
409.1416 686.3446
409.6237 652.8406
410.1059 625.4548
410.5880 607.9769
411.0701 591.8527
411.5522 567.5615
412.0343 535.3513
412.5164 503.1959
412.9986 473.3535
413.4807 446.0156
413.9628 421.9932
414.4449 401.4856
414.9270 383.2438
415.4091 366.8715
415.8913 352.2390
416.3734 337.2705
416.8555 319.4263
417.3376 303.5621
417.8197 295.1606
418.3018 291.7399
418.7840 284.5150
419.2661 268.2313
419.7482 246.7079
420.2303 232.0358
420.7124 231.8196
421.1945 227.3634
421.6767 212.9668
422.1588 195.1414
422.6409 180.8987
423.1230 171.8674
423.6051 164.8762
424.0872 155.4045
424.5694 141.3710
425.0515 132.9035
425.5336 135.0848
426.0157 137.2409
426.4978 134.2769
426.9799 127.1774
427.4621 119.5204
427.9442 113.6557
428.4263 109.3638
428.9084 105.5777
429.3905 103.3553
429.8727 99.77771
430.3548 93.92563
430.8369 86.66260
431.3190 78.28461
431.8011 68.68347
432.2833 60.02060
432.7654 54.90833
433.2475 53.37302
433.7296 54.93411
434.2117 63.58450
434.6938 70.96347
435.1760 69.53693
435.6581 60.05634
436.1402 50.46930
436.6223 45.01846
437.1044 42.08218
437.5865 38.58176
438.0687 34.22800
438.5508 29.92947
439.0329 25.47437
439.5150 21.68817
439.9971 21.17804
440.4792 29.45285
440.9614 35.80408
441.4435 32.67004
441.9256 22.83920
442.4077 13.01700
442.8898 5.376312
443.3719 0.5125730
443.8541 6.1737001E-02
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