#\#CIF_2.0
#------------------------------------------------------------------------------
#$Date: 2018-05-24 15:57:00 +0300 (Thu, 24 May 2018) $
#$Revision: 836 $
#$URL: svn://172.16.1.111/rod/cif/2/10/00/2100031.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_2100031
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 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            R120013.rod
_rod_data_source.block           3500000
_rod_database.code               2100031
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
160.8812 0.0000000E+00
161.3633 0.1381840
161.8455 0.5873570
162.3276 2.178940
162.8097 6.895874
163.2918 13.15498
163.7739 20.58664
164.2560 28.80078
164.7382 37.81282
165.2203 47.34425
165.7024 56.71118
166.1845 65.62961
166.6666 74.14568
167.1487 82.21060
167.6309 90.42670
168.1130 97.62836
168.5951 102.8035
169.0772 106.1243
169.5593 108.5218
170.0414 110.5101
170.5236 111.8792
171.0057 112.3426
171.4878 111.3405
171.9699 109.7688
172.4520 108.2784
172.9341 106.8554
173.4163 105.4452
173.8984 103.5345
174.3805 101.6403
174.8626 100.6637
175.3447 101.2090
175.8268 102.6508
176.3090 104.3501
176.7911 106.2880
177.2732 108.5687
177.7553 110.1605
178.2374 110.5872
178.7195 110.4126
179.2017 108.8528
179.6838 107.2644
180.1659 107.8277
180.6480 110.5993
181.1301 114.6336
181.6122 119.6865
182.0944 125.4424
182.5765 130.7300
183.0586 135.0593
183.5407 138.5907
184.0228 141.7093
184.5049 144.3587
184.9871 146.9185
185.4692 149.9408
185.9513 153.3069
186.4334 156.3239
186.9155 158.6920
187.3976 160.4713
187.8798 161.7439
188.3619 162.3946
188.8440 162.9678
189.3261 163.8996
189.8082 165.2232
190.2903 167.5549
190.7725 171.4234
191.2546 176.6888
191.7367 182.0837
192.2188 187.3266
192.7009 193.2540
193.1830 200.8379
193.6652 210.0101
194.1473 221.3664
194.6294 235.1743
195.1115 251.3830
195.5936 269.4591
196.0757 289.1118
196.5579 310.9875
197.0400 337.3219
197.5221 368.5097
198.0042 399.7346
198.4863 429.8325
198.9684 458.7800
199.4506 483.7250
199.9327 505.2791
200.4148 521.8711
200.8969 529.7582
201.3790 528.7565
201.8611 519.7386
202.3433 501.6161
202.8254 473.4135
203.3075 441.9757
203.7896 407.3315
204.2717 370.7472
204.7538 335.5827
205.2360 301.9921
205.7181 270.9124
206.2002 242.8691
206.6823 217.9634
207.1644 196.0683
207.6465 177.4333
208.1287 161.7081
208.6108 147.4923
209.0929 134.8417
209.5750 123.5515
210.0571 113.6019
210.5392 104.9552
211.0214 97.09357
211.5035 90.04846
211.9856 83.84367
212.4677 78.53949
212.9498 74.60406
213.4319 70.69272
213.9140 65.64934
214.3962 58.76387
214.8783 53.25552
215.3604 49.81374
215.8425 47.95711
216.3246 45.75716
216.8067 42.99684
217.2889 40.01222
217.7710 36.86876
218.2531 33.28751
218.7352 30.06068
219.2173 27.74400
219.6994 26.21733
220.1816 24.89787
220.6637 23.98563
221.1458 22.81825
221.6279 20.80153
222.1100 17.19536
222.5921 14.67429
223.0743 13.80043
223.5564 14.19231
224.0385 13.97102
224.5206 12.90681
225.0027 11.62798
225.4848 10.51732
225.9670 9.677475
226.4491 8.785324
226.9312 7.696838
227.4133 6.504761
227.8954 5.657730
228.3775 5.314301
228.8597 5.140335
229.3418 4.964294
229.8239 4.827225
230.3060 4.581238
230.7881 4.167007
231.2702 3.623795
231.7524 3.198593
232.2345 2.999374
232.7166 2.770340
233.1987 2.351959
233.6808 1.620865
234.1629 0.9709010
234.6451 0.4383540
235.1272 5.3399999E-04
235.6093 0.4741210
236.0914 1.076035
236.5735 1.597519
237.0556 1.883316
237.5378 1.717865
238.0199 1.787323
238.5020 2.217148
238.9841 2.909103
239.4662 3.459183
239.9483 3.915329
240.4305 4.157913
240.9126 4.033981
241.3947 3.070908
241.8768 2.826202
242.3589 3.780396
242.8410 5.471176
243.3232 6.223236
243.8053 5.505692
244.2874 4.572083
244.7695 4.034836
245.2516 3.986191
245.7337 4.168808
246.2159 4.820465
246.6980 5.675262
247.1801 5.782089
247.6622 4.639297
248.1443 3.520020
248.6264 3.092239
249.1086 3.791763
249.5907 4.121063
250.0728 3.914124
250.5549 3.362183
251.0370 2.963303
251.5191 2.732437
252.0013 2.624573
252.4834 2.624298
252.9655 2.732147
253.4476 2.950104
253.9297 3.393295
254.4118 3.891800
254.8940 4.063293
255.3761 3.779602
255.8582 3.397186
256.3403 3.055969
256.8224 2.770798
257.3046 2.507889
257.7867 2.351532
258.2688 2.171356
258.7509 1.663574
259.2330 0.6524050
259.7151 0.3176120
260.1973 1.047684
260.6794 1.503433
261.1615 1.821808
261.6436 1.934967
262.1257 1.968994
262.6078 2.164459
263.0900 2.623474
263.5721 3.008057
264.0542 3.189590
264.5363 3.139725
265.0184 3.092270
265.5005 3.042709
265.9827 3.001282
266.4648 2.964508
266.9469 2.907928
267.4290 2.936600
267.9111 3.103806
268.3932 3.420029
268.8754 3.727982
269.3575 4.082901
269.8396 4.339615
270.3217 4.211349
270.8038 3.532608
271.2859 3.109955
271.7681 3.247818
272.2502 3.919647
272.7323 4.421890
273.2144 4.736465
273.6965 4.901535
274.1786 4.914215
274.6608 4.736679
275.1429 4.619354
275.6250 4.665756
276.1071 4.838135
276.5892 4.795181
277.0714 4.465881
277.5535 4.130493
278.0356 4.056183
278.5177 4.259460
278.9998 4.562500
279.4819 4.999115
279.9641 5.494080
280.4462 5.686386
280.9283 5.539459
281.4104 5.244217
281.8925 4.928360
282.3746 4.592270
282.8568 4.228561
283.3389 3.771225
283.8210 3.341232
284.3031 3.351685
284.7852 3.852737
285.2673 4.403000
285.7495 4.685349
286.2316 4.722107
286.7137 4.764374
287.1958 4.840652
287.6779 4.946457
288.1600 5.073944
288.6422 5.222977
289.1243 5.386459
289.6064 5.556992
290.0885 5.733841
290.5706 5.919464
291.0527 6.118118
291.5349 6.304749
292.0170 6.377258
292.4991 6.352341
292.9812 6.449692
293.4633 6.856171
293.9454 7.468216
294.4276 8.030502
294.9097 8.557587
295.3918 8.941193
295.8739 8.899139
296.3560 8.497284
296.8381 8.113083
297.3203 7.855499
297.8024 7.766983
298.2845 8.070786
298.7666 8.840668
299.2487 9.589249
299.7308 9.616379
300.2130 9.072250
300.6951 8.524994
301.1772 8.291763
301.6593 8.324463
302.1414 8.531006
302.6235 8.878464
303.1057 9.126205
303.5878 8.946243
304.0699 8.506332
304.5520 8.171402
305.0341 8.300674
305.5162 8.539154
305.9984 8.401978
306.4805 7.889740
306.9626 7.241898
307.4447 6.374725
307.9268 5.653824
308.4089 5.589172
308.8911 6.554413
309.3732 7.787445
309.8553 8.842712
310.3374 9.686920
310.8195 10.24657
311.3016 10.35974
311.7838 10.19566
312.2659 9.905014
312.7480 9.518311
313.2301 9.097229
313.7122 8.624786
314.1943 8.135666
314.6765 7.706741
315.1586 7.286087
315.6407 6.989349
316.1228 6.980728
316.6049 7.406021
317.0870 7.714050
317.5692 7.423340
318.0513 6.883652
318.5334 6.593033
319.0155 6.975906
319.4976 7.397842
319.9797 7.562592
320.4619 7.436310
320.9440 7.335770
321.4261 7.258743
321.9082 7.272568
322.3903 7.440506
322.8724 8.051300
323.3546 8.538040
323.8367 8.805298
324.3188 8.846054
324.8009 8.586899
325.2830 7.710434
325.7651 6.732208
326.2473 5.989502
326.7294 5.529877
327.2115 5.292297
327.6936 5.432251
328.1757 5.842102
328.6578 6.017380
329.1400 5.878326
329.6221 5.600601
330.1042 5.250092
330.5863 4.650772
331.0684 4.249817
331.5505 4.111694
332.0327 4.150787
332.5148 4.190750
332.9969 4.266022
333.4790 4.291504
333.9611 4.259567
334.4432 4.196213
334.9254 3.874710
335.4075 3.060257
335.8896 2.183746
336.3717 1.907562
336.8538 2.514236
337.3359 3.038620
337.8180 3.163086
338.3001 2.891586
338.7823 2.808151
339.2644 2.873398
339.7465 3.200638
340.2286 4.075180
340.7107 5.655182
341.1928 6.780060
341.6750 7.109680
342.1571 6.860413
342.6392 6.812103
343.1213 7.004257
343.6034 7.190292
344.0855 6.975266
344.5677 6.402283
345.0498 6.642609
345.5319 8.019882
346.0140 9.966660
346.4961 11.44814
346.9782 12.47169
347.4604 13.34798
347.9425 14.18295
348.4246 14.99918
348.9067 15.83720
349.3888 16.69449
349.8709 17.59732
350.3531 18.54558
350.8352 19.55759
351.3173 20.69748
351.7994 22.13866
352.2815 23.68282
352.7636 24.87778
353.2458 25.72017
353.7279 26.77185
354.2100 28.73134
354.6921 31.18893
355.1742 33.42188
355.6563 35.11862
356.1385 36.62453
356.6206 38.20866
357.1027 39.87938
357.5848 41.63377
358.0669 43.42145
358.5490 45.33517
359.0312 47.46072
359.5133 49.86180
359.9954 52.42818
360.4775 55.24068
360.9596 58.19110
361.4417 60.99921
361.9239 63.26126
362.4060 65.60930
362.8881 68.46579
363.3702 71.97820
363.8523 75.43999
364.3344 78.33781
364.8166 81.16388
365.2987 84.50761
365.7808 88.67000
366.2629 93.11072
366.7450 97.68930
367.2271 102.4014
367.7093 107.3405
368.1914 112.5657
368.6735 117.9875
369.1556 123.5916
369.6377 129.1297
370.1198 134.9992
370.6020 141.2789
371.0841 147.9037
371.5662 154.6771
372.0483 161.5270
372.5304 168.5035
373.0125 175.5947
373.4947 182.6076
373.9768 190.1681
374.4589 198.4954
374.9410 207.2797
375.4231 215.8638
375.9052 224.1322
376.3874 232.7201
376.8695 241.8295
377.3516 251.5650
377.8337 260.9449
378.3158 269.9232
378.7979 279.0398
379.2801 288.7532
379.7622 299.1739
380.2443 309.7186
380.7264 320.4540
381.2085 331.2410
381.6906 341.7741
382.1728 352.0020
382.6549 362.2771
383.1370 372.7190
383.6191 383.3528
384.1012 393.9509
384.5833 404.6533
385.0655 415.1090
385.5476 424.5470
386.0297 433.2915
386.5118 442.0052
386.9939 451.7051
387.4760 461.3792
387.9582 469.6380
388.4403 476.5158
388.9224 482.3360
389.4045 486.9042
389.8866 490.6684
390.3687 494.3256
390.8509 498.6802
391.3330 502.3801
391.8151 504.6399
392.2972 505.4141
392.7793 504.8197
393.2614 502.5675
393.7436 499.2873
394.2257 495.3850
394.7078 491.1124
395.1899 485.7236
395.6720 478.4644
396.1541 469.9570
396.6363 461.2587
397.1184 453.5783
397.6005 444.9207
398.0826 434.3970
398.5647 421.7751
399.0468 408.8614
399.5290 395.4893
400.0111 382.0111
400.4932 368.7637
400.9753 356.1072
401.4574 343.2323
401.9395 330.0998
402.4217 316.6591
402.9038 302.9873
403.3859 288.6245
403.8680 274.8327
404.3501 262.2713
404.8322 251.4154
405.3144 240.4252
405.7965 229.2770
406.2786 218.1077
406.7607 207.1613
407.2428 196.3878
407.7249 186.0830
408.2071 176.2909
408.6892 167.0434
409.1713 158.8915
409.6534 151.9384
410.1355 145.3866
410.6176 138.3781
411.0998 131.0376
411.5819 124.3055
412.0640 118.4157
412.5461 113.0902
413.0282 107.8898
413.5103 102.8081
413.9925 97.69232
414.4746 92.08516
414.9567 86.44510
415.4388 81.63371
415.9209 77.72520
416.4030 74.18961
416.8852 70.49907
417.3673 66.85254
417.8494 63.55927
418.3315 60.99017
418.8136 58.57825
419.2957 55.82774
419.7779 52.84158
420.2600 50.11722
420.7421 48.19685
421.2242 46.45174
421.7063 44.43440
422.1884 41.70477
422.6706 39.31557
423.1527 37.74747
423.6348 36.65045
424.1169 35.35600
424.5990 33.56761
425.0811 31.73744
425.5633 29.92261
426.0454 28.07497
426.5275 26.56520
427.0096 25.47940
427.4917 24.64165
427.9738 23.96655
428.4560 23.75563
428.9381 23.02953
429.4202 21.41580
429.9023 19.27811
430.3844 17.85995
430.8665 17.40625
431.3487 17.00262
431.8308 16.10889
432.3129 14.69023
432.7950 13.63322
433.2771 13.02025
433.7592 12.58772
434.2414 11.95016
434.7235 11.13484
435.2056 10.48720
435.6877 10.29170
436.1698 10.21631
436.6519 9.340714
437.1341 7.717590
437.6162 6.282776
438.0983 5.866669
438.5804 6.058975
439.0625 6.217361
439.5446 6.297195
440.0268 6.123505
440.5089 5.267242
440.9910 4.045837
441.4731 3.121750
441.9552 3.175125
442.4373 3.308441
442.9195 2.831879
443.4016 1.743561
443.8837 0.8300170
444.3658 0.3627320
444.8479 0.2253270
445.3300 0.3444210
445.8122 1.068604
446.2943 1.566727
446.7764 1.693802
447.2585 1.496704
447.7406 1.095047
448.2227 3.0792000E-02
448.7049 0.7672730
449.1870 0.8934170
449.6691 0.1411900
450.1512 2.3270000E-02
450.6333 0.6997070
451.1154 1.680267
451.5976 2.355942
452.0797 2.700455
452.5618 2.760864
453.0439 2.394348
453.5260 1.821472
454.0081 1.760315
454.4903 2.274323
454.9724 2.888199
455.4545 3.502823
455.9366 4.054306
456.4187 3.963226
456.9008 3.108673
457.3830 2.190460
457.8651 2.294434
458.3472 3.068985
458.8293 3.326965
459.3114 2.321472
459.7935 0.9919590
460.2757 0.5211490
460.7578 0.7980350
461.2399 1.234009
461.7220 1.708862
462.2041 2.038589
462.6862 1.960129
463.1684 1.332718
463.6505 0.7680360
464.1326 0.8595120
464.6147 1.117538
465.0968 0.9046940
465.5789 0.4960020
466.0611 1.854858
466.5432 2.882935
467.0253 3.571762
467.5074 3.988831
467.9895 3.792969
468.4716 3.610916
468.9538 3.756668
469.4359 4.440628
469.9180 4.974426
470.4001 5.271881
470.8822 5.481522
471.3643 5.817490
471.8465 6.277313
472.3286 6.878586
472.8107 7.708496
473.2928 8.682068
473.7749 9.301727
474.2570 9.485275
474.7392 9.721268
475.2213 10.39207
475.7034 11.45122
476.1855 12.63676
476.6676 13.97354
477.1497 15.26271
477.6319 16.11371
478.1140 16.66177
478.5961 17.33130
479.0782 18.42747
479.5603 19.66850
480.0424 20.73288
480.5246 21.64101
481.0067 22.51558
481.4888 23.29962
481.9709 24.15688
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