#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-04-26 13:36:13 +0300 (Thu, 26 Apr 2018) $
#$Revision: 496 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100010.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_2100010
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
_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            R060277.rod
_rod_data_source.block           3500000
_rod_database.code               2100010
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
91.53320 0.0000000E+00
92.01532 386.9326
92.49744 0.4736330
92.97955 2.733398
93.46167 183.1230
93.94379 224.8584
94.42590 157.4541
94.90802 91.14062
95.39014 59.76562
95.87225 83.40332
96.35437 92.77441
96.83649 42.20410
97.31860 24.50684
97.80072 64.87891
98.28284 73.83105
98.76495 64.51465
99.24707 33.24316
99.72919 55.05273
100.2113 131.5859
100.6934 149.0332
101.1755 137.0879
101.6577 155.3496
102.1398 259.1260
102.6219 460.0928
103.1040 677.0068
103.5861 923.3291
104.0682 1169.366
104.5504 1393.569
105.0325 1593.761
105.5146 1790.168
105.9967 2005.605
106.4788 2238.347
106.9609 2495.869
107.4431 2778.755
107.9252 3085.058
108.4073 3418.393
108.8894 3771.821
109.3715 4151.715
109.8536 4556.740
110.3358 4979.876
110.8179 5444.832
111.3000 5974.593
111.7821 6564.820
112.2642 7172.092
112.7463 7760.420
113.2285 8375.265
113.7106 9048.332
114.1927 9772.583
114.6748 10584.19
115.1569 11518.05
115.6390 12577.11
116.1212 13790.25
116.6033 15133.76
117.0854 16623.58
117.5675 18280.31
118.0496 20116.77
118.5317 22138.05
119.0139 24343.87
119.4960 26725.95
119.9781 29339.52
120.4602 32262.00
120.9423 35428.16
121.4244 38737.85
121.9066 42139.63
122.3887 45658.81
122.8708 48979.37
123.3529 52069.91
123.8350 55061.29
124.3171 57979.22
124.7993 60840.95
125.2814 63649.06
125.7635 66404.63
126.2456 69088.46
126.7277 71866.97
127.2098 74660.05
127.6920 77581.88
128.1741 80750.12
128.6562 84161.20
129.1383 87867.16
129.6204 91980.35
130.1025 96447.37
130.5847 101191.7
131.0668 106149.7
131.5489 111353.7
132.0310 116879.4
132.5131 122734.2
132.9952 129086.7
133.4774 135912.4
133.9595 143216.0
134.4416 151114.5
134.9237 159652.2
135.4058 168845.0
135.8879 178865.3
136.3701 189589.9
136.8522 201246.3
137.3343 214096.4
137.8164 228278.4
138.2985 243439.3
138.7806 259364.6
139.2628 277182.0
139.7449 293641.1
140.2270 310170.3
140.7091 324766.1
141.1912 336249.8
141.6733 344027.9
142.1555 347526.3
142.6376 344501.8
143.1197 331944.1
143.6018 315574.9
144.0839 294080.9
144.5660 269278.9
145.0482 243404.8
145.5303 217474.5
146.0124 191871.9
146.4945 168961.0
146.9766 148535.0
147.4587 130328.1
147.9409 114465.8
148.4230 100826.6
148.9051 88974.08
149.3872 78708.83
149.8693 70227.38
150.3514 62683.60
150.8336 56250.17
151.3157 50656.75
151.7978 45718.27
152.2799 41428.44
152.7620 37599.75
153.2441 34181.37
153.7263 31118.62
154.2084 28364.41
154.6905 26006.50
155.1726 23959.03
155.6547 22012.91
156.1368 20138.48
156.6190 18460.08
157.1011 17045.13
157.5832 15835.84
158.0653 14708.96
158.5474 13587.71
159.0295 12478.85
159.5117 11478.92
159.9938 10629.22
160.4759 9857.104
160.9580 9156.934
161.4401 8515.753
161.9222 7912.980
162.4044 7329.196
162.8865 6755.340
163.3686 6238.869
163.8507 5800.569
164.3328 5392.825
164.8149 4997.185
165.2971 4610.256
165.7792 4250.059
166.2613 3936.009
166.7434 3690.049
167.2255 3435.420
167.7076 3146.652
168.1898 2866.165
168.6719 2632.755
169.1540 2450.564
169.6361 2287.920
170.1182 2098.224
170.6003 1858.554
171.0825 1648.572
171.5646 1488.803
172.0467 1355.846
172.5288 1216.027
173.0109 1057.072
173.4930 911.4678
173.9752 851.1201
174.4573 890.2646
174.9394 900.3486
175.4215 814.9888
175.9036 674.6226
176.3857 571.5059
176.8679 537.3306
177.3500 537.6157
177.8321 527.7222
178.3142 510.5684
178.7963 481.2769
179.2784 427.2104
179.7606 351.5913
180.2427 290.3145
180.7248 261.3306
181.2069 244.7148
181.6890 220.4497
182.1711 185.7627
182.6533 159.4077
183.1354 166.6738
183.6175 212.8862
184.0996 244.0010
184.5817 231.1650
185.0638 210.2866
185.5460 194.9497
186.0281 187.8516
186.5102 198.9917
186.9923 255.6514
187.4744 391.3384
187.9565 484.7144
188.4387 475.2661
188.9208 454.1836
189.4029 482.0044
189.8850 576.1694
190.3671 720.2871
190.8492 891.2051
191.3314 1101.881
191.8135 1323.493
192.2956 1515.235
192.7777 1731.691
193.2598 2037.707
193.7419 2457.265
194.2241 2943.222
194.7062 3376.732
195.1883 3861.470
195.6704 4148.526
196.1525 4206.688
196.6346 4069.751
197.1168 3738.180
197.5989 3206.118
198.0810 2553.593
198.5631 2006.375
199.0452 1577.151
199.5273 1217.726
200.0095 941.9590
200.4916 732.3555
200.9737 556.6602
201.4558 399.0356
201.9379 282.0537
202.4200 170.6899
202.9022 122.4863
203.3843 88.48389
203.8664 68.83789
204.3485 61.53418
204.8306 49.60889
205.3127 17.62012
205.7949 21.66943
206.2770 32.22607
206.7591 3.336426
207.2412 36.83545
207.7233 29.69189
208.2054 13.22705
208.6876 46.66309
209.1697 50.08301
209.6518 34.47559
210.1339 16.06982
210.6160 9.566406
211.0981 32.47607
211.5803 40.93848
212.0624 33.79932
212.5445 21.32764
213.0266 8.153564
213.5087 33.00659
213.9908 27.09399
214.4730 18.80908
214.9551 74.18628
215.4372 100.6206
215.9193 92.26611
216.4014 93.87769
216.8836 128.5688
217.3657 168.9854
217.8478 199.4739
218.3299 217.4707
218.8120 229.7122
219.2941 245.6729
219.7763 269.6228
220.2584 282.8171
220.7405 272.9727
221.2226 257.3506
221.7047 246.4390
222.1868 243.2500
222.6690 245.8281
223.1511 252.4788
223.6332 267.6182
224.1153 276.4351
224.5974 275.6985
225.0795 270.4033
225.5617 264.7190
226.0438 259.6155
226.5259 252.2158
227.0080 234.8667
227.4901 189.1655
227.9722 169.4678
228.4544 208.3315
228.9365 251.4409
229.4186 247.5974
229.9007 185.8440
230.3828 103.3469
230.8649 66.77954
231.3471 122.0044
231.8292 151.2014
232.3113 146.3884
232.7934 122.8755
233.2755 83.06641
233.7576 30.68335
234.2398 15.74121
234.7219 23.44116
235.2040 44.00146
235.6861 86.82812
236.1682 90.04565
236.6503 77.47485
237.1325 71.43579
237.6146 77.56274
238.0967 84.39600
238.5788 73.72900
239.0609 33.87524
239.5430 3.148682
240.0252 15.92700
240.5073 25.97046
240.9894 25.62769
241.4715 14.62964
241.9536 3.687256
242.4357 10.08569
242.9179 41.12671
243.4000 55.94067
243.8821 36.65381
244.3642 5.754150
244.8463 15.92920
245.3284 24.82568
245.8106 18.15527
246.2927 17.21191
246.7748 83.42432
247.2569 125.6545
247.7390 120.4817
248.2211 93.77441
248.7033 76.95361
249.1854 75.59326
249.6675 75.68945
250.1496 56.06104
250.6317 20.94092
251.1138 5.395508
251.5960 31.87793
252.0781 75.31836
252.5602 105.0195
253.0423 117.9907
253.5244 119.0532
254.0065 101.6821
254.4887 73.94629
254.9708 59.42090
255.4529 79.42627
255.9350 109.8071
256.4171 112.0024
256.8992 78.39844
257.3813 46.56445
257.8635 50.80322
258.3456 74.67383
258.8277 91.74854
259.3098 95.43701
259.7919 88.49170
260.2740 67.69678
260.7562 25.75049
261.2383 0.1621090
261.7204 36.76074
262.2025 96.67090
262.6846 129.8696
263.1667 110.2114
263.6489 72.91406
264.1310 71.52246
264.6131 115.2109
265.0952 150.7563
265.5773 147.4448
266.0594 127.6250
266.5416 107.4868
267.0237 86.64453
267.5058 74.01953
267.9879 88.22754
268.4700 136.8687
268.9521 178.4263
269.4343 201.2412
269.9164 210.3267
270.3985 203.8247
270.8806 181.1362
271.3627 156.7261
271.8448 147.5996
272.3270 154.0625
272.8091 158.2959
273.2912 170.0894
273.7733 171.9785
274.2554 143.5366
274.7375 81.14697
275.2197 13.89600
275.7018 23.46045
276.1839 24.59961
276.6660 31.24805
277.1481 60.18115
277.6302 87.72900
278.1124 94.88525
278.5945 83.56885
279.0766 75.68066
279.5587 96.79297
280.0408 151.4897
280.5229 199.3633
281.0051 214.7646
281.4872 244.1997
281.9693 321.2847
282.4514 434.0020
282.9335 540.6606
283.4156 598.3784
283.8978 605.6221
284.3799 636.8398
284.8620 710.0542
285.3441 790.2666
285.8262 875.0811
286.3083 960.0410
286.7905 1034.415
287.2726 1086.462
287.7547 1117.477
288.2368 1150.890
288.7189 1182.886
289.2010 1230.522
289.6832 1305.161
290.1653 1392.146
290.6474 1469.705
291.1295 1521.786
291.6116 1557.274
292.0938 1617.790
292.5759 1738.487
293.0580 1843.365
293.5401 1899.357
294.0222 1935.310
294.5043 1987.282
294.9865 2072.797
295.4686 2174.233
295.9507 2247.625
296.4328 2282.483
296.9149 2300.885
297.3970 2285.939
297.8792 2269.962
298.3613 2287.342
298.8434 2347.292
299.3255 2421.829
299.8076 2461.208
300.2897 2444.425
300.7719 2434.059
301.2540 2437.156
301.7361 2447.303
302.2182 2462.777
302.7003 2481.147
303.1824 2499.438
303.6646 2516.799
304.1467 2535.648
304.6288 2532.458
305.1109 2482.889
305.5930 2439.746
306.0751 2433.911
306.5573 2459.246
307.0394 2486.294
307.5215 2485.493
308.0036 2454.807
308.4857 2454.127
308.9678 2537.707
309.4500 2593.709
309.9321 2567.531
310.4142 2489.535
310.8963 2426.878
311.3784 2430.256
311.8605 2487.599
312.3427 2493.309
312.8248 2395.821
313.3069 2299.445
313.7890 2219.039
314.2711 2153.427
314.7532 2101.788
315.2354 2063.037
315.7175 2029.827
316.1996 1985.338
316.6817 1922.418
317.1638 1861.343
317.6459 1821.712
318.1281 1777.681
318.6102 1696.706
319.0923 1569.933
319.5744 1428.099
320.0565 1330.648
320.5386 1307.183
321.0208 1269.414
321.5029 1220.403
321.9850 1153.679
322.4671 1046.671
322.9492 907.3584
323.4313 780.2422
323.9135 720.6943
324.3956 749.0244
324.8777 741.6436
325.3598 664.7627
325.8419 580.7012
326.3240 508.1816
326.8062 447.4922
327.2883 390.7656
327.7704 331.2686
328.2525 270.7178
328.7346 222.9229
329.2167 196.1484
329.6989 173.0156
330.1810 154.0010
330.6631 134.1934
331.1452 105.7383
331.6273 64.82031
332.1094 16.21191
332.5916 31.10645
333.0737 90.62695
333.5558 126.9297
334.0379 123.4785
334.5200 104.1172
335.0021 94.20020
335.4843 101.3223
335.9664 109.3604
336.4485 87.28320
336.9306 16.71094
337.4127 28.96387
337.8948 3.408203
338.3770 26.56738
338.8591 21.53906
339.3412 140.3096
339.8233 274.8350
340.3055 369.5654
340.7876 419.2842
341.2697 476.4258
341.7518 535.5762
342.2339 608.3096
342.7160 707.7783
343.1982 825.0791
343.6803 939.1035
344.1624 1032.022
344.6445 1110.817
345.1266 1211.697
345.6087 1345.527
346.0909 1485.220
346.5730 1615.555
347.0551 1747.727
347.5372 1892.516
348.0193 2054.953
348.5014 2236.572
348.9836 2453.377
349.4657 2723.573
349.9478 2963.523
350.4299 3102.078
350.9120 3232.843
351.3941 3427.291
351.8763 3697.752
352.3584 3999.315
352.8405 4285.969
353.3226 4558.320
353.8047 4838.255
354.2868 5126.601
354.7690 5426.539
355.2511 5735.123
355.7332 6055.312
356.2153 6392.812
356.6974 6749.410
357.1795 7126.244
357.6617 7528.531
358.1438 7953.750
358.6259 8405.879
359.1080 8884.852
359.5901 9387.420
360.0722 9914.855
360.5544 10466.08
361.0365 11042.66
361.5186 11650.13
362.0007 12283.16
362.4828 12969.85
362.9649 13756.25
363.4471 14588.18
363.9292 15390.67
364.4113 16138.42
364.8934 16945.46
365.3755 17910.98
365.8576 19017.85
366.3398 20173.67
366.8219 21372.74
367.3040 22604.06
367.7861 23849.59
368.2682 25109.68
368.7503 26415.07
369.2325 27753.66
369.7146 29160.45
370.1967 30693.21
370.6788 32365.00
371.1609 34139.57
371.6430 35994.26
372.1252 37934.05
372.6073 39932.17
373.0894 41940.76
373.5715 44036.87
374.0536 46257.83
374.5357 48596.08
375.0179 51083.88
375.5000 53726.77
375.9821 56508.58
376.4642 59404.22
376.9463 62390.40
377.4284 65489.79
377.9106 68713.02
378.3927 72044.34
378.8748 75442.30
379.3569 78890.31
379.8390 82443.65
380.3211 86210.51
380.8033 90215.72
381.2854 94302.19
381.7675 98430.31
382.2496 102630.5
382.7317 106939.4
383.2138 111360.2
383.6960 115878.7
384.1781 120522.6
384.6602 125267.8
385.1423 130052.2
385.6244 134883.1
386.1065 139739.9
386.5887 144621.2
387.0708 149498.6
387.5529 154355.3
388.0350 159188.9
388.5171 163990.2
388.9992 168766.9
389.4814 173627.1
389.9635 178254.7
390.4456 182666.4
390.9277 186844.0
391.4098 190874.7
391.8919 194707.7
392.3741 198152.7
392.8562 201011.5
393.3383 203296.4
393.8204 204941.6
394.3025 205997.6
394.7846 206426.0
395.2668 206257.4
395.7489 205439.3
396.2310 203886.3
396.7131 201543.0
397.1952 198430.1
397.6773 194600.6
398.1595 189885.9
398.6416 184613.4
399.1237 178758.8
399.6058 172488.2
400.0879 165849.6
400.5700 158886.2
401.0522 151800.1
401.5343 144719.1
402.0164 137659.4
402.4985 130684.6
402.9806 123721.4
403.4627 116934.8
403.9449 110340.5
404.4270 103981.0
404.9091 97944.23
405.3912 92301.31
405.8733 86999.81
406.3554 81939.59
406.8376 77076.07
407.3197 72462.57
407.8018 68150.52
408.2839 64093.12
408.7660 60310.43
409.2481 56778.00
409.7303 53484.04
410.2124 50399.04
410.6945 47526.71
411.1766 44828.24
411.6587 42296.46
412.1408 39934.19
412.6230 37725.18
413.1051 35666.20
413.5872 33756.98
414.0693 32052.98
414.5514 30475.73
415.0335 28906.28
415.5157 27331.84
415.9978 25830.63
416.4799 24450.73
416.9620 23191.88
417.4441 22024.15
417.9262 20978.43
418.4084 19979.29
418.8905 18971.79
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1285.736 0.0000000E+00
