#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:27:43 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1111 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100050.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_2100050 loop_ _publ_author_name 'Baur, W. H.' 'Khan, A. A.' _publ_section_title ; Rutile-type compounds. IV. SiO2, GeO2 and a comparison with other rutile-type structures ; _journal_issue 11 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 2133 _journal_page_last 2139 _journal_paper_doi 10.1107/S0567740871005466 _journal_volume 27 _journal_year 1971 _chemical_compound_source R060563 _chemical_formula_sum 'O2 Sn' _chemical_name_mineral Cassiterite _space_group_IT_number 136 _symmetry_space_group_name_Hall '-P 4n 2n' _symmetry_space_group_name_H-M 'P 42/m n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 4.7380 _cell_length_b 4.7380 _cell_length_c 3.1865 _cell_volume 71.533 _exptl_crystal_density_diffrn 6.997 _cod_original_formula_sum 'Sn O2' _cod_database_code 9007533 _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 R060563.rod _rod_data_source.block 3500000 _rod_database.code 2100050 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 9007533 COD http://www.crystallography.net/cod/9007533.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 90.59570 0.0000000E+00 91.07782 1.531128 91.55994 14.44800 92.04205 43.40601 92.52417 75.53723 93.00629 106.0770 93.48840 125.0045 93.97052 123.4062 94.45264 100.4762 94.93475 72.78564 95.41687 52.21802 95.89898 41.57056 96.38110 36.87378 96.86321 34.86475 97.34533 32.14197 97.82745 25.90747 98.30956 22.04675 98.79168 21.46289 99.27380 21.11279 99.75591 20.08264 100.2380 19.09741 100.7201 19.76123 101.2023 24.45850 101.6844 31.47534 102.1665 34.98743 102.6486 34.52686 103.1307 34.11084 103.6128 33.52539 104.0950 35.65527 104.5771 38.78442 105.0592 41.04077 105.5413 42.48688 106.0234 43.85162 106.5055 44.69202 106.9877 45.14001 107.4698 47.07013 107.9519 53.82037 108.4340 58.47559 108.9161 58.94861 109.3982 55.31628 109.8804 48.19623 110.3625 36.83118 110.8446 19.54846 111.3267 7.137878 111.8088 1.314697 112.2909 1.642944 112.7731 2.011475 113.2552 0.7344360 113.7373 0.7904050 114.2194 0.7425540 114.7015 2.887146 115.1836 4.080139 115.6658 1.407959 116.1479 2.416687 116.6300 5.554016 117.1121 8.381042 117.5942 11.71204 118.0763 15.08398 118.5584 17.35681 119.0406 20.48328 119.5227 24.67725 120.0048 28.07202 120.4869 31.34570 120.9690 34.31531 121.4511 36.67175 121.9333 38.25647 122.4154 39.52570 122.8975 41.48267 123.3796 44.67523 123.8617 49.27362 124.3438 53.72668 124.8260 58.37811 125.3081 62.11145 125.7902 63.36700 126.2723 61.08221 126.7544 56.71930 127.2365 53.54852 127.7187 52.00110 128.2008 51.01367 128.6829 49.98950 129.1650 49.23163 129.6471 49.35638 130.1292 51.01813 130.6114 53.99219 131.0935 54.94946 131.5756 51.63959 132.0577 48.37549 132.5398 46.72260 133.0219 46.06537 133.5041 44.71240 133.9862 40.92834 134.4683 33.97913 134.9504 29.39032 135.4325 28.34637 135.9146 28.20020 136.3968 27.76196 136.8789 26.74420 137.3610 25.20850 137.8431 23.13885 138.3252 20.35333 138.8073 17.89990 139.2895 15.49249 139.7716 13.56451 140.2537 13.06506 140.7358 14.55951 141.2179 16.11255 141.7000 15.06775 142.1821 11.72754 142.6643 7.660767 143.1464 2.862061 143.6285 2.302490 144.1106 6.536987 144.5927 9.398071 145.0748 11.27936 145.5570 12.46088 146.0391 12.96545 146.5212 13.56543 147.0033 15.14880 147.4854 17.87769 147.9675 20.04120 148.4497 16.80756 148.9318 13.62213 149.4139 11.77631 149.8960 11.49518 150.3781 11.87714 150.8602 11.64319 151.3424 10.85706 151.8245 9.247742 152.3066 6.403809 152.7887 3.168579 153.2708 0.1565550 153.7529 2.399048 154.2351 4.616089 154.7172 6.769104 155.1993 8.339844 155.6814 10.54218 156.1635 14.28131 156.6456 18.43146 157.1278 21.63586 157.6099 23.20581 158.0920 23.42297 158.5741 23.39807 159.0562 22.38007 159.5383 21.93488 160.0205 22.75220 160.5026 24.44775 160.9847 26.23206 161.4668 27.78455 161.9489 29.06073 162.4310 29.90552 162.9131 29.93921 163.3953 29.92993 163.8774 30.47229 164.3595 31.49628 164.8416 32.29498 165.3237 32.31067 165.8058 31.84961 166.2880 31.57397 166.7701 31.47461 167.2522 31.59662 167.7343 32.06561 168.2164 32.91315 168.6985 33.70435 169.1807 34.25720 169.6628 34.59180 170.1449 34.71637 170.6270 34.77350 171.1091 34.88275 171.5912 35.16437 172.0734 35.79724 172.5555 35.74280 173.0376 34.48969 173.5197 32.88837 174.0018 31.88092 174.4839 32.00940 174.9661 32.97699 175.4482 33.31140 175.9303 32.27161 176.4124 31.34583 176.8945 30.87415 177.3766 30.82397 177.8588 31.10004 178.3409 31.65228 178.8230 32.48358 179.3051 33.34125 179.7872 34.89160 180.2693 35.85962 180.7515 35.25000 181.2336 33.62854 181.7157 32.43323 182.1978 32.95752 182.6799 35.43896 183.1620 37.32910 183.6441 38.37280 184.1263 39.15314 184.6084 39.81567 185.0905 40.42651 185.5726 41.13318 186.0547 42.08795 186.5368 43.34052 187.0190 44.44446 187.5011 45.30084 187.9832 46.10828 188.4653 46.93372 188.9474 47.78424 189.4296 48.77814 189.9117 50.11957 190.3938 51.80225 190.8759 53.39429 191.3580 54.71741 191.8401 55.95563 192.3223 57.27277 192.8044 58.69653 193.2865 60.34052 193.7686 62.42291 194.2507 64.82855 194.7328 67.26251 195.2150 69.66412 195.6971 72.02631 196.1792 74.35468 196.6613 76.66711 197.1434 78.88672 197.6255 80.84338 198.1077 82.67834 198.5898 84.70575 199.0719 87.04938 199.5540 89.67590 200.0361 92.51965 200.5182 95.52167 201.0004 98.69104 201.4825 101.8527 201.9646 105.0782 202.4467 108.4980 202.9288 112.3614 203.4109 116.6758 203.8930 120.6528 204.3752 123.7714 204.8573 127.0048 205.3394 130.8147 205.8215 135.0143 206.3036 139.3555 206.7857 143.1921 207.2679 146.3560 207.7500 150.4995 208.2321 156.3086 208.7142 162.5060 209.1963 168.7084 209.6784 175.0195 210.1606 181.7679 210.6427 189.1983 211.1248 197.2449 211.6069 205.9775 212.0890 215.0681 212.5711 224.8191 213.0533 235.6402 213.5354 247.3379 214.0175 259.3795 214.4996 271.1340 214.9817 282.3812 215.4638 295.0618 215.9460 309.4897 216.4281 324.7183 216.9102 340.3848 217.3923 356.4206 217.8744 373.0737 218.3565 390.4431 218.8387 408.5672 219.3208 427.7288 219.8029 448.0089 220.2850 469.1808 220.7671 491.1086 221.2492 513.7977 221.7314 537.3426 222.2135 561.7944 222.6956 587.2841 223.1777 613.8750 223.6598 641.8973 224.1419 670.7767 224.6240 699.8723 225.1062 729.2308 225.5883 759.2676 226.0704 790.2555 226.5525 822.2622 227.0346 855.6695 227.5167 890.3638 227.9989 926.5082 228.4810 963.9567 228.9631 1002.641 229.4452 1042.428 229.9273 1082.756 230.4094 1123.993 230.8916 1167.415 231.3737 1213.144 231.8558 1261.067 232.3379 1311.206 232.8200 1363.630 233.3021 1417.665 233.7843 1473.352 234.2664 1530.591 234.7485 1589.551 235.2306 1650.353 235.7127 1712.836 236.1948 1777.651 236.6770 1845.792 237.1591 1913.713 237.6412 1980.781 238.1233 2046.554 238.6054 2111.239 239.0875 2175.994 239.5697 2238.128 240.0518 2293.977 240.5339 2344.875 241.0160 2385.462 241.4981 2418.007 241.9802 2438.124 242.4624 2440.782 242.9445 2424.752 243.4266 2388.833 243.9087 2330.170 244.3908 2246.824 244.8729 2144.688 245.3550 2017.908 245.8372 1879.092 246.3193 1735.961 246.8014 1590.412 247.2835 1446.988 247.7656 1310.402 248.2477 1179.528 248.7299 1060.188 249.2120 953.7626 249.6941 857.5321 250.1762 770.4058 250.6583 691.8290 251.1404 621.4545 251.6226 558.3526 252.1047 504.1930 252.5868 454.9800 253.0689 409.9142 253.5510 368.9042 254.0331 331.8442 254.5153 298.7572 254.9974 269.2645 255.4795 242.8333 255.9616 220.4960 256.4437 199.4732 256.9258 178.9116 257.4080 159.8882 257.8901 143.2484 258.3722 129.0733 258.8543 116.4863 259.3364 104.3319 259.8185 92.42133 260.3007 81.53729 260.7828 71.48236 261.2649 62.24963 261.7470 53.81183 262.2291 46.15814 262.7112 39.47345 263.1934 33.97797 263.6755 29.94879 264.1576 26.20972 264.6397 22.59448 265.1218 19.34875 265.6039 16.40875 266.0861 13.91272 266.5682 12.34045 267.0503 12.35553 267.5324 14.40906 268.0145 15.08752 268.4966 14.36707 268.9788 12.62976 269.4609 9.498901 269.9430 5.369995 270.4251 1.269348 270.9072 2.084106 271.3893 4.679260 271.8715 5.759216 272.3536 6.269226 272.8357 4.740601 273.3178 0.1033940 273.7999 7.165894 274.2820 15.72528 274.7642 24.65350 275.2463 34.04523 275.7284 45.27124 276.2105 56.87268 276.6926 71.31274 277.1747 90.02911 277.6568 112.3080 278.1389 136.1954 278.6211 160.4377 279.1032 185.7371 279.5853 215.8783 280.0674 249.1161 280.5495 287.9810 281.0316 333.2455 281.5138 384.5625 281.9959 441.8011 282.4780 505.0854 282.9601 573.5702 283.4422 644.6691 283.9243 722.3591 284.4065 795.5300 284.8886 871.4087 285.3707 939.0084 285.8528 984.3349 286.3349 1003.515 286.8170 994.6096 287.2992 948.1358 287.7813 855.8751 288.2634 759.5285 288.7455 658.1875 289.2276 559.3358 289.7097 472.3539 290.1919 399.3174 290.6740 337.9980 291.1561 286.4221 291.6382 245.5151 292.1203 210.5077 292.6024 182.2120 293.0846 158.9155 293.5667 139.6859 294.0488 124.2465 294.5309 111.2197 295.0130 99.56329 295.4951 89.41846 295.9773 80.45056 296.4594 72.75827 296.9415 66.16217 297.4236 60.65137 297.9057 56.15567 298.3878 52.22421 298.8700 48.65106 299.3521 45.56284 299.8342 43.01425 300.3163 41.54709 300.7984 40.03290 301.2805 37.49118 301.7627 34.21460 302.2448 31.48340 302.7269 30.04224 303.2090 29.58313 303.6911 29.05042 304.1732 28.51184 304.6554 27.84900 305.1375 27.08392 305.6196 26.17529 306.1017 24.99597 306.5838 23.49036 307.0659 21.66391 307.5481 19.40411 308.0302 16.47064 308.5123 14.00259 308.9944 12.75513 309.4765 12.14713 309.9586 11.14871 310.4408 9.451141 310.9229 7.648590 311.4050 6.538177 311.8871 6.080292 312.3692 5.942688 312.8513 6.356873 313.3335 6.892548 313.8156 6.984924 314.2977 6.548706 314.7798 6.009277 315.2619 5.755920 315.7440 5.747009 316.2262 5.595551 316.7083 5.060577 317.1904 4.588470 317.6725 4.638489 318.1546 5.153473 318.6367 5.564301 319.1188 5.481750 319.6010 4.978546 320.0831 4.484711 320.5652 3.796722 321.0473 3.265411 321.5294 3.201721 322.0115 3.543182 322.4937 3.952362 322.9758 4.316589 323.4579 4.555634 323.9400 4.517487 324.4221 4.081573 324.9042 3.780243 325.3864 3.855530 325.8685 4.078186 326.3506 4.155548 326.8327 4.049164 327.3148 3.780853 327.7969 3.274017 328.2791 2.468475 328.7612 1.681366 329.2433 1.037170 329.7254 0.4137270 330.2075 0.3251950 330.6896 1.171265 331.1718 2.080811 331.6539 3.224396 332.1360 4.622894 332.6181 5.210938 333.1002 4.214447 333.5823 2.942566 334.0645 2.311798 334.5466 2.315765 335.0287 2.553162 335.5108 2.801453 335.9929 3.064117 336.4750 3.262848 336.9572 3.602844 337.4393 3.693329 337.9214 3.168182 338.4035 2.272949 338.8856 1.584198 339.3677 1.382111 339.8499 1.486969 340.3320 1.425629 340.8141 1.036530 341.2962 0.7937620 341.7783 0.9185790 342.2604 1.219452 342.7426 1.414551 343.2247 1.407257 343.7068 1.330139 344.1889 1.382355 344.6710 1.646484 345.1531 1.807831 345.6353 1.762115 346.1174 1.680908 346.5995 1.740845 347.0816 1.917938 347.5637 1.986969 348.0458 1.661987 348.5280 0.9057010 349.0101 0.7705080 349.4922 1.827209 349.9743 2.814148 350.4564 3.176819 350.9385 3.033417 351.4207 2.700012 351.9028 2.329529 352.3849 1.961548 352.8670 1.779694 353.3491 1.985809 353.8312 2.118713 354.3134 2.353180 354.7955 2.397583 355.2776 1.656586 355.7597 3.6437999E-02 356.2418 1.860168 356.7239 2.345245 357.2061 0.3333440 357.6882 0.6651920 358.1703 0.1463010 358.6524 0.8970950 359.1345 2.000610 359.6166 3.002960 360.0987 3.777954 360.5808 4.213226 361.0630 4.311279 361.5451 4.004486 362.0272 2.986908 362.5093 1.913025 362.9914 0.8765870 363.4735 5.3344999E-02 363.9557 0.7636720 364.4378 1.187378 364.9199 1.351593 365.4020 1.363129 365.8841 1.072723 366.3662 0.8225100 366.8484 0.5822450 367.3305 0.4299320 367.8126 0.4812320 368.2947 0.7578740 368.7768 1.121765 369.2589 1.380188 369.7411 1.545410 370.2232 1.555756 370.7053 1.303345 371.1874 0.9992680 371.6695 0.7776790 372.1516 0.6216130 372.6338 0.4099430 373.1159 2.5574001E-02 373.5980 0.6702880 374.0801 1.005402 374.5622 0.7019040 375.0443 0.4836430 375.5265 0.5985410 376.0086 0.9438780 376.4907 1.349487 376.9728 1.723206 377.4549 2.132111 377.9370 2.811829 378.4192 3.982910 378.9013 4.791809 379.3834 4.654755 379.8655 4.281555 380.3476 4.277435 380.8297 4.756775 381.3119 5.229797 381.7940 4.969727 382.2761 4.003082 382.7582 3.836548 383.2403 5.355011 383.7224 6.901520 384.2046 7.231720 384.6867 6.616913 385.1688 6.068970 385.6509 6.139648 386.1330 6.654663 386.6151 7.272919 387.0973 8.037811 387.5794 8.742096 388.0615 9.190857 388.5436 9.509277 389.0257 9.886475 389.5078 10.39362 389.9900 10.85806 390.4721 11.23181 390.9542 11.54501 391.4363 11.59207 391.9184 11.12991 392.4005 10.52298 392.8827 10.31113 393.3648 10.51089 393.8469 10.73090 394.3290 10.79451 394.8111 10.78661 395.2932 10.91248 395.7754 11.24585 396.2575 11.52811 396.7396 11.47577 397.2217 11.09793 397.7038 10.78027 398.1859 10.37137 398.6681 10.19377 399.1501 10.62781 399.6323 11.49333 400.1144 12.16321 400.5965 12.29559 401.0786 12.09404 401.5607 12.12144 402.0428 12.38986 402.5250 12.79120 403.0071 13.44458 403.4892 14.17242 403.9713 14.76035 404.4534 15.15060 404.9355 15.43219 405.4177 15.73587 405.8998 16.13013 406.3819 16.27725 406.8640 15.91119 407.3461 15.47855 407.8282 15.09241 408.3104 14.86993 408.7925 15.00964 409.2746 15.66647 409.7567 16.71323 410.2388 17.55994 410.7209 17.88647 411.2031 18.38004 411.6852 19.36319 412.1673 20.39084 412.6494 21.04013 413.1315 21.25485 413.6136 21.31778 414.0958 21.47733 414.5779 21.64612 415.0600 21.87766 415.5421 22.40088 416.0242 22.89044 416.5063 23.30103 416.9885 23.56781 417.4706 23.54852 417.9527 23.06870 418.4348 22.29825 418.9169 21.87674 419.3990 21.96707 419.8812 22.00214 420.3633 21.93851 420.8454 21.64914 421.3275 20.89966 421.8096 19.62927 422.2917 18.33719 422.7739 17.54913 423.2560 17.25449 423.7381 17.09399 424.2202 17.19739 424.7023 17.14777 425.1844 16.39093 425.6666 15.15344 426.1487 14.31128 426.6308 14.45752 427.1129 15.11304 427.5950 15.60214 428.0771 15.93414 428.5593 16.19516 429.0414 16.33127 429.5235 16.46826 430.0056 16.85065 430.4877 17.53082 430.9698 18.37271 431.4520 19.53036 431.9341 20.75128 432.4162 21.45605 432.8983 21.46039 433.3804 21.29761 433.8625 21.59024 434.3447 22.41577 434.8268 23.11646 435.3089 23.60754 435.7910 24.03479 436.2731 24.54047 436.7552 25.06235 437.2374 25.43939 437.7195 25.61435 438.2016 25.54675 438.6837 25.02521 439.1658 23.72610 439.6479 22.34747 440.1301 20.71631 440.6122 19.14087 441.0943 18.10611 441.5764 17.61099 442.0585 17.07935 442.5406 15.83612 443.0227 13.76590 443.5049 11.84930 443.9870 10.08423 444.4691 8.517914 444.9512 7.119110 445.4333 5.949707 445.9154 5.109009 446.3976 4.663971 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