#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:57:04 +0300 (Thu, 24 May 2018) $
#$Revision: 837 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100032.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_2100032
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 2'
_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 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            R120064.rod
_rod_data_source.block           3500000
_rod_database.code               2100032
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
192.7009 0.0000000E+00
193.1830 1.906342
193.6652 5.847900
194.1473 10.74826
194.6294 16.29068
195.1115 22.27863
195.5936 28.41977
196.0757 34.93677
196.5579 41.05960
197.0400 45.57477
197.5221 48.51697
198.0042 49.57135
198.4863 48.15479
198.9684 44.23053
199.4506 39.82745
199.9327 34.98416
200.4148 29.82904
200.8969 24.74066
201.3790 19.60651
201.8611 14.89685
202.3433 10.88644
202.8254 7.803131
203.3075 4.980530
203.7896 2.918335
204.2717 1.317780
204.7538 0.2044370
205.2360 0.1380000
205.7181 0.1971130
206.2002 0.2542110
206.6823 0.3079530
207.1644 0.2409360
207.6465 5.2216001E-02
208.1287 0.1791990
208.6108 0.2753600
209.0929 0.1659850
209.5750 0.2001650
210.0571 0.7461240
210.5392 2.087708
211.0214 2.530823
211.5035 1.623871
211.9856 0.1453250
212.4677 0.9834590
212.9498 0.5165410
213.4319 0.1108700
213.9140 0.1888430
214.3962 0.5066530
214.8783 0.8735960
215.3604 0.7692260
215.8425 0.2656560
216.3246 0.2563780
216.8067 0.8369140
217.2889 1.435852
217.7710 2.081299
218.2531 2.764771
218.7352 3.371460
219.2173 3.816010
219.6994 4.204590
220.1816 4.527100
220.6637 4.777130
221.1458 5.504486
221.6279 6.063080
222.1100 6.253540
222.5921 6.859955
223.0743 8.349609
223.5564 9.890778
224.0385 10.63864
224.5206 10.69675
225.0027 10.42874
225.4848 10.60825
225.9670 10.93430
226.4491 10.90985
226.9312 11.00522
227.4133 11.42276
227.8954 11.99545
228.3775 12.56119
228.8597 12.90778
229.3418 12.80939
229.8239 12.21823
230.3060 12.10822
230.7881 12.15799
231.2702 12.42081
231.7524 12.44891
232.2345 12.17740
232.7166 12.35635
233.1987 12.54172
233.6808 12.81192
234.1629 12.73938
234.6451 12.40707
235.1272 11.73486
235.6093 11.35968
236.0914 11.29422
236.5735 11.15408
237.0556 11.07315
237.5378 11.57278
238.0199 11.96619
238.5020 12.01010
238.9841 11.72641
239.4662 11.24591
239.9483 10.61087
240.4305 10.13431
240.9126 9.609314
241.3947 8.979401
241.8768 8.112640
242.3589 7.001831
242.8410 5.820190
243.3232 5.005829
243.8053 4.630280
244.2874 4.524017
244.7695 4.657288
245.2516 5.300995
245.7337 5.558350
246.2159 5.292603
246.6980 4.625702
247.1801 3.963226
247.6622 3.373199
248.1443 2.671295
248.6264 1.665131
249.1086 0.1161500
249.5907 1.029846
250.0728 0.6393430
250.5549 0.8005980
251.0370 1.597046
251.5191 1.549377
252.0013 1.165375
252.4834 0.5572200
252.9655 0.6199950
253.4476 1.044861
253.9297 0.3325200
254.4118 0.9638060
254.8940 1.580994
255.3761 1.167084
255.8582 0.6968690
256.3403 0.6422420
256.8224 1.275330
257.3046 1.314728
257.7867 0.3222050
258.2688 1.001343
258.7509 1.161377
259.2330 0.4194030
259.7151 1.964600
260.1973 2.827301
260.6794 2.899384
261.1615 2.606934
261.6436 1.730896
262.1257 0.6805420
262.6078 0.1815800
263.0900 0.4194030
263.5721 0.7853390
264.0542 1.082428
264.5363 1.314362
265.0184 1.619629
265.5005 2.176941
265.9827 2.635529
266.4648 2.351715
266.9469 0.9497380
267.4290 9.1858000E-02
267.9111 0.1967470
268.3932 0.7077940
268.8754 1.265533
269.3575 1.364502
269.8396 1.268066
270.3217 1.380188
270.8038 1.916321
271.2859 1.957672
271.7681 0.9274900
272.2502 1.122955
272.7323 1.965851
273.2144 1.273254
273.6965 1.5900001E-02
274.1786 0.9938660
274.6608 1.692535
275.1429 1.888580
275.6250 1.349274
276.1071 0.2066960
276.5892 0.4322810
277.0714 0.4178770
277.5535 0.2721250
278.0356 0.6147160
278.5177 1.537384
278.9998 2.008545
279.4819 1.696198
279.9641 0.7952270
280.4462 0.1171880
280.9283 0.3635860
281.4104 0.5252990
281.8925 0.1355290
282.3746 0.8139950
282.8568 1.589935
283.3389 2.049438
283.8210 2.265961
284.3031 2.447052
284.7852 2.585449
285.2673 2.633575
285.7495 2.401520
286.2316 1.927948
286.7137 1.900909
287.1958 2.554718
287.6779 3.468445
288.1600 3.786560
288.6422 3.503296
289.1243 2.942047
289.6064 2.266754
290.0885 1.490204
290.5706 0.7194820
291.0527 1.9073000E-02
291.5349 0.7708440
292.0170 1.690125
292.4991 2.728485
292.9812 3.607361
293.4633 4.148438
293.9454 4.396942
294.4276 4.374847
294.9097 4.002350
295.3918 3.707428
295.8739 4.086578
296.3560 5.035522
296.8381 6.117493
297.3203 7.349792
297.8024 8.515228
298.2845 9.076172
298.7666 8.982574
299.2487 8.762970
299.7308 9.000916
300.2130 9.558258
300.6951 10.02206
301.1772 10.15579
301.6593 10.14847
302.1414 10.27112
302.6235 10.51883
303.1057 10.84363
303.5878 11.21628
304.0699 11.60370
304.5520 11.92554
305.0341 12.10120
305.5162 12.25131
305.9984 12.59262
306.4805 13.05621
306.9626 13.30112
307.4447 13.03668
307.9268 12.58661
308.4089 12.31088
308.8911 12.28265
309.3732 12.29715
309.8553 12.26767
310.3374 12.15500
310.8195 11.84641
311.3016 10.93665
311.7838 10.12653
312.2659 10.09125
312.7480 11.15143
313.2301 12.31094
313.7122 13.34720
314.1943 14.11121
314.6765 14.23499
315.1586 13.03317
315.6407 11.39301
316.1228 9.781403
316.6049 8.289734
317.0870 7.226379
317.5692 6.812103
318.0513 6.778473
318.5334 6.783600
319.0155 6.756226
319.4976 6.682190
319.9797 6.567596
320.4619 6.444214
320.9440 6.220642
321.4261 5.764008
321.9082 5.221039
322.3903 4.728912
322.8724 4.472046
323.3546 4.113983
323.8367 3.408264
324.3188 2.357056
324.8009 1.582184
325.2830 1.444427
325.7651 1.508911
326.2473 1.522034
326.7294 1.531036
327.2115 1.341675
327.6936 0.8991390
328.1757 0.2467350
328.6578 0.4541320
329.1400 1.471252
329.6221 2.364532
330.1042 3.003387
330.5863 3.096008
331.0684 3.132446
331.5505 3.183014
332.0327 3.162354
332.5148 2.866211
332.9969 2.444641
333.4790 1.631744
333.9611 0.1604000
334.4432 2.404724
334.9254 3.911865
335.4075 3.984314
335.8896 3.251312
336.3717 2.477997
336.8538 1.520874
337.3359 1.002075
337.8180 1.154266
338.3001 1.952026
338.7823 3.029755
339.2644 4.459564
339.7465 5.921173
340.2286 7.092529
340.7107 7.944550
341.1928 8.745392
341.6750 9.521729
342.1571 10.30466
342.6392 11.04099
343.1213 11.71341
343.6034 12.58719
344.0855 13.93100
344.5677 15.68661
345.0498 17.51776
345.5319 19.40356
346.0140 21.29135
346.4961 22.87521
346.9782 24.18546
347.4604 25.91821
347.9425 28.75345
348.4246 32.36108
348.9067 35.35208
349.3888 37.54163
349.8709 39.57309
350.3531 41.99225
350.8352 44.85507
351.3173 48.35330
351.7994 53.20844
352.2815 58.56769
352.7636 62.92438
353.2458 66.27280
353.7279 69.47250
354.2100 72.83563
354.6921 76.59628
355.1742 81.21503
355.6563 87.54279
356.1385 94.09216
356.6206 99.24048
357.1027 103.2845
357.5848 107.5517
358.0669 112.8265
358.5490 118.7610
359.0312 125.0560
359.5133 131.8466
359.9954 138.7293
360.4775 145.2311
360.9596 151.7079
361.4417 158.7805
361.9239 166.7100
362.4060 175.3836
362.8881 184.9194
363.3702 195.4933
363.8523 206.0470
364.3344 215.2908
364.8166 224.6645
365.2987 235.9103
365.7808 250.7946
366.2629 265.9186
366.7450 280.1281
367.2271 293.4117
367.7093 307.5705
368.1914 323.0071
368.6735 339.2491
369.1556 356.1259
369.6377 372.9374
370.1198 390.7484
370.6020 409.6783
371.0841 429.6293
371.5662 450.3262
372.0483 471.1620
372.5304 493.1443
373.0125 516.9081
373.4947 542.9871
373.9768 568.6833
374.4589 593.4562
374.9410 618.5719
375.4231 645.8347
375.9052 676.0021
376.3874 706.7291
376.8695 736.7227
377.3516 766.4594
377.8337 798.2827
378.3158 832.8124
378.7979 868.9310
379.2801 905.3976
379.7622 942.5753
380.2443 979.3018
380.7264 1015.443
381.2085 1051.441
381.6906 1088.826
382.1728 1127.436
382.6549 1167.179
383.1370 1207.851
383.6191 1249.482
384.1012 1290.549
384.5833 1331.221
385.0655 1371.681
385.5476 1411.952
386.0297 1452.283
386.5118 1491.465
386.9939 1529.298
387.4760 1565.917
387.9582 1601.832
388.4403 1637.391
388.9224 1671.678
389.4045 1704.317
389.8866 1734.847
390.3687 1762.863
390.8509 1788.440
391.3330 1810.836
391.8151 1829.936
392.2972 1845.619
392.7793 1857.777
393.2614 1867.031
393.7436 1872.282
394.2257 1872.942
394.7078 1868.798
395.1899 1860.184
395.6720 1846.971
396.1541 1829.321
396.6363 1807.572
397.1184 1781.524
397.6005 1751.682
398.0826 1718.206
398.5647 1681.097
399.0468 1640.047
399.5290 1592.785
400.0111 1542.877
400.4932 1493.161
400.9753 1444.700
401.4574 1394.888
401.9395 1343.363
402.4217 1290.340
402.9038 1237.921
403.3859 1186.015
403.8680 1134.972
404.3501 1084.653
404.8322 1035.302
405.3144 987.1808
405.7965 940.5839
406.2786 895.4726
406.7607 852.0671
407.2428 810.3243
407.7249 770.4238
408.2071 732.8841
408.6892 697.4308
409.1713 663.4554
409.6534 630.8022
410.1355 599.7207
410.6176 570.5396
411.0998 543.0119
411.5819 516.6212
412.0640 491.2429
412.5461 466.9828
413.0282 443.2235
413.5103 420.2505
413.9925 398.9442
414.4746 380.0293
414.9567 362.7868
415.4388 346.5317
415.9209 331.1117
416.4030 316.2340
416.8852 301.3293
417.3673 286.6898
417.8494 272.7394
418.3315 259.3476
418.8136 246.8295
419.2957 235.4702
419.7779 225.2391
420.2600 215.1870
420.7421 204.5404
421.2242 194.1871
421.7063 185.0966
422.1884 177.7871
422.6706 170.7689
423.1527 163.5187
423.6348 156.2856
424.1169 149.5034
424.5990 143.3057
425.0811 137.3995
425.5633 131.6406
426.0454 125.9574
426.5275 120.7909
427.0096 116.1506
427.4917 111.9438
427.9738 108.1874
428.4560 105.4540
428.9381 101.9053
429.4202 96.97614
429.9023 91.21246
430.3844 86.26331
430.8665 82.34460
431.3487 78.71484
431.8308 74.98608
432.3129 71.15704
432.7950 67.57452
433.2771 64.21606
433.7592 61.23102
434.2414 58.77435
434.7235 56.83905
435.2056 55.37787
435.6877 54.81873
436.1698 54.43420
436.6519 52.34015
437.1341 48.62463
437.6162 44.89569
438.0983 42.52618
438.5804 40.87146
439.0625 38.74078
439.5446 35.79584
440.0268 32.84479
440.5089 30.54517
440.9910 28.76239
441.4731 27.25525
441.9552 26.20483
442.4373 25.13879
442.9195 23.63934
443.4016 21.70605
443.8837 19.91553
444.3658 18.46667
444.8479 17.25940
445.3300 16.24207
445.8122 15.69580
446.2943 14.92609
446.7764 13.62341
447.2585 11.99817
447.7406 10.59351
448.2227 9.753479
448.7049 8.831482
449.1870 7.599731
449.6691 6.007019
450.1512 4.487793
450.6333 2.987366
451.1154 1.653015
451.5976 0.6215210
452.0797 8.7890998E-02
452.5618 0.4501950
453.0439 0.2828370
453.5260 0.1564330
454.0081 6.8480998E-02
454.4903 1.079651
454.9724 1.950623
455.4545 2.000549
455.9366 1.379517
456.4187 1.136047
456.9008 1.313049
457.3830 1.847778
457.8651 3.049500
458.3472 4.624939
458.8293 5.494080
459.3114 4.898987
459.7935 3.878174
460.2757 3.759888
460.7578 4.416199
461.2399 5.165039
461.7220 5.765747
462.2041 6.163757
462.6862 6.204590
463.1684 5.756409
463.6505 5.432678
464.1326 5.707520
464.6147 6.234619
465.0968 6.572205
465.5789 6.465332
466.0611 6.250366
466.5432 6.147522
467.0253 6.101440
467.5074 5.556030
467.9895 4.122253
468.4716 2.421753
468.9538 0.7726440
469.4359 0.6039430
469.9180 2.407104
470.4001 4.988647
470.8822 7.764404
471.3643 9.835449
471.8465 10.99072
472.3286 12.00336
472.8107 12.94128
473.2928 13.87158
473.7749 15.42188
474.2570 17.69421
474.7392 19.99353
475.2213 21.65784
475.7034 22.81720
476.1855 24.33887
476.6676 26.30243
477.1497 28.70294
477.6319 31.72498
478.1140 35.20813
478.5961 38.57971
479.0782 41.51306
479.5603 44.25842
480.0424 47.11847
480.5246 50.08301
481.0067 52.96698
481.4888 55.17474
481.9709 57.50909
482.4530 60.69763
482.9352 65.02496
483.4173 69.83478
483.8994 74.94934
484.3815 80.38007
484.8636 86.09247
485.3457 92.80591
485.8279 99.02710
486.3100 103.8204
486.7921 107.2162
487.2742 112.0977
487.7563 119.2723
488.2384 127.1910
488.7206 134.9788
489.2027 142.4913
489.6848 150.1781
490.1669 157.9850
490.6490 166.0538
491.1311 174.7650
491.6133 184.0567
492.0954 193.8756
492.5775 204.1536
493.0596 214.9609
493.5417 226.7943
494.0238 239.6000
494.5060 252.9860
494.9881 266.4498
495.4702 280.1811
495.9523 295.1733
496.4344 311.5831
496.9165 328.6574
497.3987 345.4742
497.8808 362.4891
498.3629 380.2374
498.8450 398.8557
499.3271 418.3953
499.8092 438.7076
500.2914 460.0171
500.7735 481.8006
501.2556 503.9520
501.7377 526.9769
502.2198 551.2708
502.7019 577.6321
503.1841 603.9888
503.6662 629.9719
504.1483 655.9731
504.6304 682.1527
505.1125 708.3967
505.5946 734.4739
506.0768 760.7015
506.5589 786.8522
507.0410 812.5076
507.5231 837.9451
508.0052 861.9856
508.4873 884.5657
508.9695 905.3940
509.4516 923.8320
509.9337 939.8578
510.4158 953.3566
510.8979 964.1769
511.3800 972.4294
511.8622 978.1600
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1303.016 0.0000000E+00
