#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 14:07:15 +0300 (Thu, 26 Apr 2018) $
#$Revision: 647 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100016.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_2100016
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        R120064
_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            R120064.rod
_rod_data_source.block           3500000
_rod_database.code               2100016
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
107.0313 0.0000000E+00
107.5134 0.7565310
107.9955 1.348511
108.4776 1.558502
108.9597 0.3243710
109.4418 0.3516850
109.9240 0.3275150
110.4061 2.0450000E-03
110.8882 0.1669620
111.3703 5.6823999E-02
111.8524 0.3501890
112.3345 0.1876530
112.8167 1.966614
113.2988 4.105316
113.7809 6.724609
114.2630 9.521484
114.7451 12.13422
115.2272 14.29126
115.7094 16.04147
116.1915 18.03256
116.6736 20.04855
117.1557 22.46494
117.6378 25.59171
118.1199 29.28925
118.6021 33.02951
119.0842 36.21738
119.5663 38.83237
120.0484 42.59271
120.5305 48.18051
121.0126 54.47324
121.4948 60.35233
121.9769 65.60608
122.4590 71.13086
122.9411 78.20251
123.4232 86.39758
123.9053 94.42242
124.3875 101.4340
124.8696 107.9146
125.3517 115.1196
125.8338 123.2666
126.3159 132.2101
126.7980 141.9536
127.2802 152.3674
127.7623 162.7415
128.2444 172.4539
128.7265 181.3693
129.2086 190.6342
129.6907 200.4036
130.1729 210.5473
130.6550 220.9580
131.1371 231.6486
131.6192 242.7459
132.1013 254.3685
132.5834 266.6229
133.0656 279.5809
133.5477 292.9250
134.0298 306.9831
134.5119 321.8880
134.9940 337.6743
135.4761 354.5429
135.9583 372.8564
136.4404 393.4490
136.9225 414.4739
137.4046 435.3151
137.8867 456.7181
138.3688 479.4799
138.8510 504.1199
139.3331 530.3980
139.8152 557.2936
140.2973 584.2726
140.7794 612.4379
141.2615 643.4470
141.7437 676.4502
142.2258 708.3923
142.7079 737.9382
143.1900 764.7257
143.6721 789.5430
144.1542 814.2053
144.6364 834.7090
145.1185 847.6457
145.6006 852.9968
146.0827 850.7771
146.5648 838.6102
147.0469 819.4852
147.5291 795.1339
148.0112 765.7344
148.4933 731.9155
148.9754 694.6704
149.4575 651.8031
149.9396 608.6764
150.4218 566.0397
150.9039 524.2514
151.3860 483.9123
151.8681 445.1164
152.3502 407.7743
152.8323 373.3028
153.3145 342.6372
153.7966 314.3208
154.2787 288.0409
154.7608 263.8051
155.2429 241.5132
155.7250 220.9602
156.2072 202.1833
156.6893 185.7702
157.1714 172.2373
157.6535 160.1538
158.1356 148.7221
158.6177 137.6894
159.0999 127.2801
159.5820 117.8734
160.0641 109.7530
160.5462 102.1815
161.0283 94.70831
161.5104 87.87488
161.9926 82.40198
162.4747 78.24002
162.9568 74.22546
163.4389 69.72614
163.9210 64.56534
164.4031 59.97849
164.8853 56.76022
165.3674 54.30740
165.8495 51.62897
166.3316 48.47314
166.8137 45.28796
167.2958 42.59314
167.7780 40.30667
168.2601 37.97989
168.7422 35.15445
169.2243 32.04370
169.7064 29.58380
170.1885 28.07864
170.6707 27.07315
171.1528 26.49573
171.6349 26.19550
172.1170 25.58087
172.5991 23.96945
173.0812 21.30420
173.5634 19.12326
174.0455 17.77774
174.5276 16.73557
175.0097 15.95468
175.4918 15.34766
175.9739 14.70087
176.4561 13.71423
176.9382 12.15536
177.4203 11.01959
177.9024 10.50787
178.3845 10.20251
178.8666 9.966797
179.3488 9.749329
179.8309 9.508087
180.3130 9.192230
180.7951 8.751099
181.2772 8.309113
181.7593 7.905945
182.2415 7.492981
182.7236 7.057678
183.2057 6.592316
183.6878 6.066559
184.1699 5.417358
184.6520 4.462494
185.1342 3.773376
185.6163 3.594147
186.0984 3.588165
186.5805 3.353271
187.0626 2.760986
187.5447 2.082672
188.0269 1.803650
188.5090 1.989441
188.9911 2.180328
189.4732 2.186066
189.9553 2.153473
190.4374 2.388641
190.9196 3.055511
191.4017 3.834991
191.8838 4.165619
192.3659 3.996948
192.8480 4.072815
193.3301 4.825623
193.8123 6.089203
194.2944 7.369293
194.7765 8.615143
195.2586 9.768311
195.7407 10.86475
196.2228 11.89713
196.7050 12.63821
197.1871 12.88260
197.6692 12.65216
198.1513 12.32492
198.6334 12.01373
199.1155 11.58157
199.5977 10.89346
200.0798 9.952637
200.5619 8.963287
201.0440 8.226379
201.5261 7.833618
202.0082 7.011658
202.4904 4.948120
202.9725 2.942841
203.4546 1.701233
203.9367 1.273346
204.4188 1.178986
204.9009 0.8213810
205.3831 3.6926001E-02
205.8652 0.4743960
206.3473 0.3019100
206.8294 0.1652830
207.3115 0.6073910
207.7936 1.646576
208.2758 2.806366
208.7579 3.410889
209.2400 3.238007
209.7221 2.943359
210.2042 2.394531
210.6863 1.839661
211.1685 1.398376
211.6506 1.112488
212.1327 1.009399
212.6148 1.165802
213.0969 1.835388
213.5790 2.220795
214.0612 2.155243
214.5433 1.929810
215.0254 1.749969
215.5075 1.671997
215.9896 1.682159
216.4717 1.799652
216.9539 2.261353
217.4360 2.159790
217.9181 0.6799620
218.4002 0.9648740
218.8823 1.312225
219.3644 9.4599999E-04
219.8466 1.634491
220.3287 1.581299
220.8108 0.5655820
221.2929 2.022125
221.7750 2.019440
222.2571 1.285095
222.7393 0.6129150
223.2214 0.1416930
223.7035 5.2490000E-02
224.1856 0.2718810
224.6677 1.042145
225.1498 1.670868
225.6320 2.006195
226.1141 2.122192
226.5962 2.120148
227.0783 1.992462
227.5604 1.768280
228.0425 1.375732
228.5247 0.8797610
229.0068 0.6008000
229.4889 0.8526000
229.9710 1.402069
230.4531 1.677002
230.9352 1.488617
231.4174 1.294098
231.8995 1.516296
232.3816 2.017609
232.8637 2.435669
233.3458 2.539978
233.8279 2.423279
234.3101 2.369202
234.7922 2.376221
235.2743 2.472565
235.7564 2.803345
236.2385 3.234375
236.7206 3.456299
237.2028 3.069946
237.6849 2.299408
238.1670 2.220642
238.6491 3.400299
239.1312 4.447784
239.6133 4.847321
240.0955 4.749695
240.5776 4.380951
241.0597 3.779297
241.5418 3.034210
242.0239 2.604980
242.5060 2.629974
242.9882 2.817963
243.4703 3.264160
243.9524 3.764099
244.4345 3.989075
244.9166 3.697021
245.3987 3.044983
245.8809 2.809753
246.3630 3.453003
246.8451 3.930786
247.3272 3.963196
247.8093 3.735901
248.2914 3.514252
248.7736 3.450470
249.2557 3.460785
249.7378 3.190460
250.2199 2.080719
250.7020 1.396271
251.1841 1.607178
251.6663 2.222778
252.1484 2.623718
252.6305 2.506226
253.1126 2.093933
253.5947 2.091827
254.0768 3.052673
254.5590 3.785309
255.0411 4.220276
255.5232 4.395538
256.0053 4.286194
256.4874 3.885406
256.9695 3.349213
257.4517 3.053955
257.9338 3.114288
258.4159 3.314789
258.8980 3.844696
259.3801 4.429779
259.8622 4.695862
260.3444 4.523743
260.8265 4.240295
261.3086 4.482178
261.7907 5.994720
262.2728 6.828186
262.7549 6.446289
263.2371 5.619476
263.7192 5.081024
264.2013 5.062561
264.6834 5.303406
265.1655 5.390778
265.6476 5.177185
266.1298 5.020691
266.6119 5.038879
267.0940 5.160797
267.5761 5.374695
268.0582 5.680054
268.5403 5.849915
269.0225 5.546539
269.5046 4.614410
269.9867 4.045074
270.4688 4.096985
270.9509 4.259216
271.4330 4.126984
271.9152 3.689697
272.3973 3.250763
272.8794 3.123871
273.3615 3.330841
273.8436 3.324615
274.3257 2.829803
274.8079 2.263428
275.2900 2.047729
275.7721 2.272919
276.2542 2.643372
276.7363 2.886871
277.2184 2.942688
277.7006 2.839935
278.1827 2.621735
278.6648 2.507599
279.1469 2.562164
279.6290 2.739319
280.1111 2.661591
280.5933 1.864410
281.0754 0.7265930
281.5575 0.5830690
282.0396 2.555786
282.5217 4.346252
283.0038 4.179382
283.4860 2.433441
283.9681 0.9151920
284.4502 0.4438170
284.9323 0.6904300
285.4144 0.8932500
285.8965 1.084381
286.3787 1.174103
286.8608 1.042114
287.3429 0.7749630
287.8250 0.5993040
288.3071 0.5520630
288.7892 0.6492920
289.2714 0.9613040
289.7535 1.530853
290.2356 2.032562
290.7177 2.268860
291.1998 2.313202
291.6819 2.412170
292.1641 2.710388
292.6462 2.887146
293.1283 2.421875
293.6104 1.407013
294.0925 0.6341550
294.5746 0.4795530
295.0568 0.7636410
295.5389 1.206299
296.0210 1.867126
296.5031 2.454132
296.9852 2.578674
297.4673 2.392822
297.9495 2.303223
298.4316 2.526245
298.9137 2.886230
299.3958 3.144562
299.8779 3.301239
300.3600 3.337189
300.8422 3.126984
301.3243 2.801849
301.8064 2.578857
302.2885 2.460663
302.7706 2.494812
303.2527 2.782043
303.7349 3.342102
304.2170 3.947510
304.6991 4.562714
305.1812 5.111084
305.6633 5.505219
306.1454 5.739532
306.6276 5.803558
307.1097 5.624512
307.5918 5.214539
308.0739 4.793579
308.5560 4.399078
309.0381 4.098450
309.5203 3.978577
310.0024 4.052948
310.4845 4.063354
310.9666 3.677551
311.4487 3.028961
311.9308 2.814148
312.4130 3.377167
312.8951 4.070007
313.3772 4.315582
313.8593 4.157562
314.3414 3.847626
314.8235 3.324951
315.3057 2.748596
315.7878 2.627411
316.2699 3.228546
316.7520 3.748291
317.2341 3.407288
317.7162 2.535187
318.1984 1.827881
318.6805 1.574188
319.1626 1.617340
319.6447 1.799683
320.1268 2.178802
320.6089 2.382507
321.0911 1.993103
321.5732 1.353119
322.0553 0.9409790
322.5374 0.9156190
323.0195 1.038116
323.5016 1.052582
323.9838 0.9584660
324.4659 0.9660340
324.9480 1.367340
325.4301 1.745728
325.9122 1.505310
326.3943 0.4820250
326.8765 0.4729920
327.3586 0.6926270
327.8407 0.2868040
328.3228 0.1747130
328.8049 0.6810610
329.2870 1.028839
329.7692 0.9525760
330.2513 0.4909360
330.7334 5.8655001E-02
331.2155 9.8876998E-02
331.6976 8.7890998E-02
332.1797 0.1596980
332.6619 0.3609920
333.1440 0.5907900
333.6261 0.8321530
334.1082 1.047058
334.5903 1.113464
335.0724 0.9196170
335.5546 0.5940860
336.0367 0.2003170
336.5188 0.2918090
337.0009 0.4804690
337.4830 0.2361760
337.9651 1.293335
338.4473 1.574768
338.9294 0.5213930
339.4115 0.6217040
339.8936 0.7641600
340.3757 2.3345999E-02
340.8578 0.6045840
341.3400 0.7681270
341.8221 0.6350710
342.3042 0.4581300
342.7863 0.2093810
343.2684 5.2551001E-02
343.7505 0.3194270
344.2327 0.5755920
344.7148 0.8069150
345.1969 1.036316
345.6790 1.158936
346.1611 0.8695370
346.6432 0.2532350
347.1254 2.6550000E-03
347.6075 0.5019230
348.0896 1.361084
348.5717 2.206299
349.0538 3.018066
349.5359 3.565979
350.0181 3.565521
350.5002 3.133179
350.9823 2.864624
351.4644 2.779724
351.9465 2.861450
352.4286 3.151794
352.9108 3.636230
353.3929 4.240417
353.8750 5.011841
354.3571 5.784973
354.8392 6.114105
355.3214 5.753998
355.8035 5.560272
356.2856 5.941040
356.7677 6.676849
357.2498 7.429657
357.7319 8.128815
358.2141 8.680115
358.6962 8.836029
359.1783 8.458252
359.6604 8.567535
360.1425 9.797119
360.6246 11.24887
361.1068 11.97098
361.5889 11.92438
362.0710 11.85788
362.5531 12.41443
363.0352 13.59583
363.5173 14.60651
363.9995 15.43134
364.4816 16.12640
364.9637 16.54202
365.4458 16.83450
365.9279 17.37503
366.4100 18.35370
366.8922 19.71240
367.3743 21.27682
367.8564 23.31213
368.3385 25.16406
368.8206 26.81406
369.3027 28.21033
369.7849 29.10333
370.2670 29.45798
370.7491 29.81281
371.2312 30.93414
371.7133 33.10049
372.1954 35.24332
372.6776 37.68057
373.1597 39.82971
373.6418 41.09903
374.1239 41.67249
374.6060 42.35699
375.0881 43.85211
375.5703 46.11819
376.0524 47.90689
376.5345 48.60037
377.0166 49.54910
377.4987 51.11917
377.9808 53.12488
378.4630 55.33524
378.9451 57.64645
379.4272 59.97638
379.9093 62.14178
380.3914 64.21301
380.8735 65.98672
381.3557 67.13611
381.8378 68.24045
382.3199 69.71542
382.8020 71.63046
383.2841 73.81155
383.7662 76.13333
384.2484 78.67297
384.7305 80.78528
385.2126 82.21695
385.6947 83.53687
386.1768 84.83029
386.6589 86.11731
387.1411 87.41492
387.6232 88.71918
388.1053 90.07373
388.5874 91.70261
389.0695 94.00867
389.5516 95.79813
390.0338 96.83221
390.5159 97.28818
390.9980 97.15652
391.4801 96.44925
391.9622 95.64627
392.4443 95.40833
392.9265 95.82745
393.4086 96.14313
393.8907 96.50888
394.3728 96.46375
394.8549 95.51236
395.3370 93.84052
395.8192 92.17413
396.3013 91.27609
396.7834 90.88824
397.2655 89.81570
397.7476 87.85788
398.2297 85.61966
398.7119 83.27847
399.1940 80.86737
399.6761 78.39838
400.1582 75.82837
400.6403 73.29965
401.1224 71.00241
401.6046 68.89328
402.0867 66.72281
402.5688 64.47708
403.0509 62.05154
403.5330 59.23383
404.0151 56.01102
404.4973 52.98727
404.9794 50.52579
405.4615 48.40671
405.9436 46.24353
406.4257 43.99728
406.9078 41.86847
407.3900 40.10593
407.8721 38.62982
408.3542 36.99271
408.8363 34.90765
409.3184 32.86322
409.8005 31.25821
410.2827 29.98514
410.7648 28.68005
411.2469 27.16003
411.7290 25.53745
412.2111 24.13580
412.6932 23.09424
413.1754 21.96274
413.6575 20.62027
414.1396 19.17563
414.6217 17.68234
415.1038 16.17029
415.5859 14.73691
416.0681 13.46899
416.5502 12.36789
417.0323 11.47598
417.5144 11.06610
417.9965 10.54608
418.4786 9.531097
418.9608 8.247070
419.4429 7.132050
419.9250 6.414368
420.4071 5.993927
420.8892 5.599548
421.3713 5.284790
421.8535 4.918732
422.3356 4.502258
422.8177 4.034882
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