#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:17:12 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1061 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100039.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_8100039 loop_ _publ_author_name 'Ballirano, Paolo' 'Maras, Adriana' _publ_section_title ; Refinement of the crystal structure of arsenolite, As~2~O~3~ ; _journal_issue 2 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 177 _journal_page_last 178 _journal_volume 217 _journal_year 2002 _chemical_compound_source R080095 _chemical_formula_moiety 'As2 O3' _chemical_formula_structural 'As2 O3' _chemical_formula_sum 'As2 O3' _chemical_formula_weight 197.84 _chemical_name_common 'arsenic trioxide' _space_group_IT_number 227 _symmetry_cell_setting cubic _symmetry_space_group_name_Hall '-F 4vw 2vw 3' _symmetry_space_group_name_H-M 'F d -3 m :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 16 _cell_length_a 11.07343(5) _cell_length_b 11.07343 _cell_length_c 11.07343 _cell_measurement_temperature 295 _cell_volume 1357.83(2) _cod_original_sg_symbol_H-M 'F d -3 m' _cod_database_code 8100662 _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 R080095.rod _rod_data_source.block 3500000 _rod_database.code 8100039 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 8100662 COD http://www.crystallography.net/cod/8100662.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 124.6553 0.0000000E+00 125.1375 0.6209110 125.6196 1.231995 126.1017 5.518188 126.5838 6.670044 127.0659 6.323975 127.5480 8.318848 128.0302 13.56726 128.5123 19.99109 128.9944 25.06091 129.4765 28.75244 129.9586 31.54236 130.4407 32.13818 130.9229 31.58289 131.4050 34.51990 131.8871 42.21680 132.3692 53.28052 132.8513 64.39575 133.3334 73.59424 133.8156 78.51611 134.2977 83.16589 134.7798 91.47375 135.2619 95.48376 135.7440 91.65320 136.2261 82.33850 136.7083 79.73291 137.1904 85.64868 137.6725 92.49121 138.1546 91.61121 138.6367 81.46606 139.1188 72.60339 139.6010 67.52478 140.0831 66.20349 140.5652 67.12708 141.0473 71.84277 141.5294 76.70288 142.0115 76.27673 142.4937 68.02930 142.9758 60.46484 143.4579 55.68628 143.9400 53.63770 144.4221 54.74268 144.9042 61.27283 145.3864 69.57397 145.8685 73.00635 146.3506 68.37073 146.8327 63.32373 147.3148 60.19800 147.7969 59.13013 148.2791 59.51160 148.7612 61.69629 149.2433 65.26758 149.7254 69.42346 150.2075 78.33398 150.6896 84.23389 151.1718 83.86511 151.6539 68.86951 152.1360 59.89087 152.6181 60.78821 153.1002 68.46777 153.5823 73.67444 154.0645 71.46497 154.5466 69.79346 155.0287 72.46338 155.5108 87.52490 155.9929 97.79004 156.4750 98.24622 156.9572 91.06128 157.4393 84.95752 157.9214 79.59155 158.4035 77.11523 158.8856 78.83643 159.3677 88.93616 159.8499 99.36523 160.3320 104.5521 160.8141 106.3030 161.2962 116.0477 161.7783 136.2615 162.2604 166.7985 162.7426 207.5286 163.2247 262.4677 163.7068 323.9521 164.1889 395.1929 164.6710 474.1821 165.1531 542.4672 165.6353 590.7491 166.1174 623.6539 166.5995 646.1461 167.0816 648.7659 167.5637 649.9326 168.0458 663.1411 168.5280 688.6051 169.0101 714.7469 169.4922 730.9543 169.9743 741.4340 170.4564 754.0554 170.9385 772.5256 171.4207 795.0830 171.9028 820.8341 172.3849 850.6284 172.8670 883.3257 173.3491 913.5391 173.8312 943.3722 174.3134 975.0110 174.7955 1004.215 175.2776 1037.485 175.7597 1081.535 176.2418 1137.044 176.7239 1203.847 177.2061 1274.888 177.6882 1357.218 178.1703 1468.085 178.6524 1606.331 179.1345 1781.989 179.6166 2008.731 180.0988 2289.146 180.5809 2621.606 181.0630 3019.302 181.5451 3475.554 182.0272 3946.392 182.5093 4604.200 182.9915 5258.434 183.4736 5395.119 183.9557 4928.936 184.4378 4140.804 184.9199 3262.036 185.4020 2334.140 185.8842 1538.000 186.3663 1013.603 186.8484 712.8854 187.3305 493.6022 187.8126 351.8225 188.2947 264.1040 188.7769 201.2527 189.2590 162.6436 189.7411 136.1543 190.2232 117.8270 190.7053 106.7736 191.1874 96.90161 191.6696 87.71130 192.1517 79.36499 192.6338 72.52087 193.1159 67.24048 193.5980 61.81873 194.0801 53.82739 194.5623 43.72437 195.0444 38.91345 195.5265 41.88440 196.0086 47.87915 196.4907 45.80872 196.9728 34.75513 197.4550 23.28809 197.9371 16.28528 198.4192 13.77563 198.9013 13.75684 199.3834 17.17761 199.8655 21.82520 200.3477 21.74097 200.8298 15.99915 201.3119 9.665161 201.7940 5.826782 202.2761 4.704346 202.7582 3.558350 203.2404 1.875854 203.7225 0.2426760 204.2046 0.6905520 204.6867 3.854248 205.1688 6.968750 205.6509 8.175659 206.1331 7.219849 206.6152 6.097046 207.0973 4.764282 207.5794 3.480225 208.0615 3.364136 208.5436 5.031860 209.0258 6.244995 209.5079 5.197021 209.9900 1.158569 210.4721 1.590332 210.9542 2.124146 211.4363 1.355591 211.9185 2.664673 212.4006 7.034790 212.8827 11.40137 213.3648 14.07544 213.8469 15.18237 214.3290 14.01733 214.8112 9.274292 215.2933 2.521240 215.7754 0.5017090 216.2575 1.694824 216.7396 4.829224 217.2217 6.555176 217.7039 6.823853 218.1860 5.513428 218.6681 1.036743 219.1502 4.787842 219.6323 4.033813 220.1144 7.817139 220.5966 18.48328 221.0787 20.04480 221.5608 8.214233 222.0429 1.085449 222.5250 6.613159 223.0071 9.001953 223.4893 10.04480 223.9714 8.986450 224.4535 7.848999 224.9356 7.906494 225.4177 10.07654 225.8998 11.10254 226.3820 10.06226 226.8641 7.859009 227.3462 7.768066 227.8283 10.86951 228.3104 14.41699 228.7925 17.12683 229.2747 19.41675 229.7568 19.89917 230.2389 18.10352 230.7210 14.52844 231.2031 10.43628 231.6852 4.165894 232.1674 0.1834720 232.6495 0.2407230 233.1316 6.226685 233.6137 12.15845 234.0958 17.70691 234.5779 22.37219 235.0601 24.79712 235.5422 23.71045 236.0243 22.37915 236.5064 22.12476 236.9885 22.85327 237.4706 24.87109 237.9528 28.41577 238.4349 33.29688 238.9170 38.62390 239.3991 43.55310 239.8812 49.78638 240.3633 58.43140 240.8455 70.84558 241.3276 82.50964 241.8097 92.83386 242.2918 102.5500 242.7739 112.3419 243.2560 118.7802 243.7382 129.9736 244.2203 149.1511 244.7024 177.2435 245.1845 209.9688 245.6666 240.9781 246.1487 280.0781 246.6309 342.6328 247.1130 414.0548 247.5951 532.4214 248.0772 708.3855 248.5593 942.4531 249.0414 1242.655 249.5236 1656.608 250.0057 2106.177 250.4878 2474.547 250.9699 2762.766 251.4520 2967.148 251.9341 3064.547 252.4163 3024.677 252.8984 3031.537 253.3805 3104.285 253.8626 3209.877 254.3447 3296.110 254.8268 3350.875 255.3090 3413.330 255.7911 3491.832 256.2732 3586.187 256.7553 3701.513 257.2374 3841.812 257.7195 3999.589 258.2017 4164.256 258.6838 4331.792 259.1659 4518.013 259.6480 4725.380 260.1301 4951.340 260.6122 5207.024 261.0944 5465.342 261.5765 5789.273 262.0586 6218.674 262.5407 6691.857 263.0228 7434.261 263.5049 8496.099 263.9871 9882.376 264.4692 11490.69 264.9513 13398.72 265.4334 15426.15 265.9155 17378.42 266.3976 19068.59 266.8798 21356.11 267.3619 25116.27 267.8440 29852.10 268.3261 31017.84 268.8082 27804.38 269.2903 22742.88 269.7725 17420.42 270.2546 11575.93 270.7367 6986.742 271.2188 4100.546 271.7009 2662.400 272.1830 1641.445 272.6652 1113.666 273.1473 817.8149 273.6294 601.3240 274.1115 472.9973 274.5936 376.9712 275.0757 313.0106 275.5579 273.0433 276.0400 236.2747 276.5221 202.1066 277.0042 173.9474 277.4863 155.7571 277.9684 148.0424 278.4506 137.7323 278.9327 123.3887 279.4148 108.3671 279.8969 98.79431 280.3790 94.99438 280.8611 91.63232 281.3433 85.17297 281.8254 75.65039 282.3075 69.97864 282.7896 69.59448 283.2717 70.33020 283.7538 64.74561 284.2360 52.60571 284.7181 40.51465 285.2002 30.69849 285.6823 23.19983 286.1644 18.76526 286.6465 17.73242 287.1287 18.60022 287.6108 20.40295 288.0929 23.00354 288.5750 24.00098 289.0571 22.11621 289.5392 17.88928 290.0214 12.84619 290.5035 6.875366 290.9856 1.809082 291.4677 7.5317003E-02 291.9498 0.7916260 292.4319 1.727173 292.9141 1.915649 293.3962 1.680176 293.8783 1.988525 294.3604 2.861206 294.8425 3.312012 295.3246 1.811035 295.8068 0.9057620 296.2889 2.254761 296.7710 1.002686 297.2531 1.197266 297.7352 1.600952 298.2173 0.3323970 298.6995 1.552734 299.1816 4.470337 299.6637 7.380981 300.1458 7.717041 300.6279 4.346680 301.1100 0.1877440 301.5922 3.681519 302.0743 5.873291 302.5564 5.763794 303.0385 6.7870997E-02 303.5206 7.450928 304.0027 11.15735 304.4849 9.829712 304.9670 6.718018 305.4491 4.807495 305.9312 3.499756 306.4133 1.354004 306.8954 5.203735 307.3776 11.46973 307.8597 11.29407 308.3418 3.767578 308.8239 3.502563 309.3060 4.537354 309.7881 1.642822 310.2703 1.513794 310.7524 4.306152 311.2345 6.249146 311.7166 6.747681 312.1987 5.832153 312.6808 4.422607 313.1630 1.807617 313.6451 0.5909420 314.1272 1.246338 314.6093 1.890015 315.0914 5.368652 315.5735 7.390747 316.0557 8.193481 316.5378 9.082642 317.0199 10.82568 317.5020 12.73206 317.9841 14.26855 318.4662 14.59290 318.9484 15.56079 319.4305 18.20251 319.9126 21.99670 320.3947 25.56873 320.8768 28.29749 321.3589 30.88354 321.8411 34.12854 322.3232 39.52429 322.8053 42.02161 323.2874 37.32336 323.7695 29.73779 324.2516 26.08301 324.7338 32.07092 325.2159 37.82837 325.6980 39.43152 326.1801 35.04565 326.6622 34.03796 327.1443 41.32886 327.6265 50.44592 328.1086 54.86890 328.5907 49.76343 329.0728 45.23596 329.5549 42.92017 330.0370 42.84351 330.5192 42.68994 331.0013 42.02271 331.4834 41.66516 331.9655 42.23059 332.4476 44.28967 332.9297 46.42468 333.4119 49.42749 333.8940 52.50635 334.3761 51.39990 334.8582 42.75330 335.3403 35.21619 335.8224 33.39331 336.3046 38.93787 336.7867 45.55103 337.2688 54.05066 337.7509 62.85376 338.2330 68.60291 338.7151 70.32861 339.1973 71.82410 339.6794 73.46423 340.1615 74.96997 340.6436 83.23560 341.1257 99.89087 341.6078 119.6057 342.0900 135.4523 342.5721 146.8525 343.0542 158.5015 343.5363 169.9972 344.0184 182.8103 344.5005 203.2615 344.9827 231.0681 345.4648 267.3215 345.9469 311.5779 346.4290 364.8208 346.9111 426.3513 347.3932 489.6447 347.8754 570.3038 348.3575 682.5197 348.8396 828.2322 349.3217 1041.983 349.8038 1333.897 350.2859 1710.516 350.7681 2205.544 351.2502 2840.250 351.7323 3525.623 352.2144 4223.248 352.6965 4903.297 353.1786 5454.728 353.6608 5760.053 354.1429 5936.391 354.6250 6113.937 355.1071 6298.221 355.5892 6492.919 356.0714 6695.250 356.5535 6911.097 357.0356 7148.990 357.5177 7404.454 357.9998 7691.064 358.4819 8002.365 358.9641 8344.159 359.4462 8742.994 359.9283 9198.673 360.4104 9724.780 360.8925 10322.50 361.3746 10939.46 361.8568 11718.78 362.3389 12616.23 362.8210 13713.75 363.3031 15214.37 363.7852 17176.13 364.2673 19557.32 364.7495 22415.28 365.2316 25880.38 365.7137 29372.36 366.1958 32687.19 366.6779 35964.99 367.1600 39401.03 367.6422 43201.37 368.1243 46967.90 368.6064 51674.50 369.0885 57515.57 369.5706 59252.73 370.0527 55135.81 370.5349 48300.04 371.0170 40465.79 371.4991 30016.43 371.9812 21454.69 372.4633 15319.37 372.9454 11252.12 373.4276 8176.917 373.9097 6315.096 374.3918 5004.318 374.8739 4029.047 375.3560 3430.545 375.8381 2931.867 376.3203 2547.909 376.8024 2249.920 377.2845 2005.941 377.7666 1823.229 378.2487 1665.564 378.7308 1527.673 379.2130 1406.859 379.6951 1298.510 380.1772 1201.797 380.6593 1117.042 381.1414 1047.051 381.6235 990.8718 382.1057 933.2833 382.5878 870.3735 383.0699 806.4084 383.5520 750.9001 384.0341 702.6760 384.5162 654.8777 384.9984 599.0868 385.4805 540.6294 385.9626 491.2273 386.4447 452.8357 386.9268 419.1545 387.4089 384.6163 387.8911 349.7405 388.3732 316.4895 388.8553 284.5222 389.3374 255.2035 389.8195 230.8721 390.3016 211.6244 390.7838 193.9595 391.2659 178.0919 391.7480 161.9631 392.2301 142.9458 392.7122 115.5691 393.1943 91.80518 393.6765 79.67151 394.1586 76.06372 394.6407 72.30640 395.1228 64.27454 395.6049 56.22632 396.0870 50.35474 396.5692 47.55273 397.0513 44.99524 397.5334 42.30139 398.0155 39.50317 398.4976 36.66846 398.9797 31.28345 399.4619 28.52502 399.9440 31.79297 400.4261 41.01123 400.9082 42.89954 401.3903 29.92249 401.8724 16.71399 402.3546 13.21716 402.8367 25.38171 403.3188 34.15234 403.8009 37.21741 404.2830 36.82007 404.7651 38.75757 405.2473 43.71167 405.7294 48.96228 406.2115 52.62976 406.6936 54.52124 407.1757 60.99915 407.6578 72.91846 408.1400 87.21570 408.6221 100.3010 409.1042 112.2416 409.5863 126.1873 410.0684 144.3500 410.5505 163.9385 411.0327 178.0154 411.5148 186.8376 411.9969 196.3481 412.4790 214.6062 412.9611 236.6528 413.4432 251.5853 413.9254 259.0304 414.4075 255.7113 414.8896 234.2200 415.3717 199.1617 415.8538 161.3141 416.3359 120.6740 416.8181 83.09253 417.3002 54.80786 417.7823 35.48608 418.2644 21.38293 418.7465 12.35461 419.2286 6.042480 419.7108 0.1256100 420.1929 8.035278 420.6750 13.30273 421.1571 11.36279 421.6392 4.886108 422.1213 0.8397220 422.6035 2.489990 423.0856 5.727417 423.5677 9.713745 424.0498 15.59863 424.5319 17.64185 425.0140 11.41980 425.4962 2.996094 425.9783 1.526367 426.4604 2.2705000E-02 426.9425 2.314697 427.4246 5.725220 427.9067 9.697266 428.3889 10.29980 428.8710 6.204102 429.3531 1.091187 429.8352 3.547119 430.3173 8.013428 430.7994 9.849121 431.2816 8.576294 431.7637 5.268677 432.2458 0.1918950 432.7279 7.022461 433.2100 10.02966 433.6921 5.009888 434.1743 5.694580 434.6564 14.13013 435.1385 20.43591 435.6206 23.96777 436.1027 20.95471 436.5848 14.65979 437.0670 14.95117 437.5491 25.66455 438.0312 38.56909 438.5133 43.37720 438.9954 42.83875 439.4775 44.08984 439.9597 51.37366 440.4418 61.72449 440.9239 74.18054 441.4060 88.69482 441.8881 99.99341 442.3702 103.3862 442.8524 103.0461 443.3345 102.5565 443.8166 99.92932 444.2987 101.6354 444.7808 112.5765 445.2629 129.7178 445.7451 144.2559 446.2272 150.1395 446.7093 156.4866 447.1914 166.2849 447.6735 179.5168 448.1556 196.9022 448.6378 218.6840 449.1199 244.2472 449.6020 273.0952 450.0841 304.2054 450.5662 339.5260 451.0483 379.8975 451.5305 424.8531 452.0126 470.9066 452.4947 517.9915 452.9768 567.5659 453.4589 622.0818 453.9410 682.1536 454.4232 738.9514 454.9053 792.4371 455.3874 844.6594 455.8695 900.1973 456.3516 958.4860 456.8337 1013.289 457.3159 1062.212 457.7980 1107.669 458.2801 1151.849 458.7622 1195.431 459.2443 1244.859 459.7264 1305.546 460.2086 1373.951 460.6907 1443.728 461.1728 1512.685 461.6549 1588.562 462.1370 1671.922 462.6191 1765.723 463.1013 1872.585 463.5834 1990.104 464.0655 2124.146 464.5476 2281.710 465.0297 2459.721 465.5118 2640.605 465.9940 2824.360 466.4761 3002.623 466.9582 3169.807 467.4403 3326.229 467.9224 3473.647 468.4045 3628.515 468.8867 3767.220 469.3688 3860.235 469.8509 3914.943 470.3330 3907.552 470.8151 3830.890 471.2972 3686.578 471.7794 3485.254 472.2615 3214.686 472.7436 2915.030 473.2257 2600.745 473.7078 2269.858 474.1899 1972.030 474.6721 1709.504 475.1542 1479.041 475.6363 1278.988 476.1184 1108.131 476.6005 959.0698 477.0826 830.4482 477.5648 720.9556 478.0469 628.7317 478.5290 553.1632 479.0111 487.6055 479.4932 429.4866 479.9753 377.7794 480.4575 331.2114 480.9396 289.6272 481.4217 252.3934 481.9038 219.7053 482.3859 191.6744 482.8680 169.1029 483.3502 156.3837 483.8323 144.9612 484.3144 131.2700 484.7965 115.4611 485.2786 100.3654 485.7607 85.87048 486.2429 72.91296 486.7250 62.17615 487.2071 54.65588 487.6892 47.59204 488.1713 41.16260 488.6534 34.76685 489.1356 27.02539 489.6177 16.76990 490.0998 8.516113 490.5819 3.039307 491.0640 0.3312990 491.5461 0.2131350 492.0283 3.179932 492.5104 5.874512 492.9925 5.319214 493.4746 2.436768 493.9567 2.844727 494.4388 7.639282 494.9210 11.96167 495.4031 8.408447 495.8852 5.9691999E-02 496.3673 6.033569 496.8494 6.127441 497.3315 3.155151 497.8137 3.013306 498.2958 10.83582 498.7779 13.80139 499.2600 1.400024 499.7421 12.13550 500.2242 15.48743 500.7064 4.621094 501.1885 4.185913 501.6706 3.508301 502.1527 0.4777830 502.6348 1.546997 503.1169 5.332397 503.5991 10.12354 504.0812 10.74902 504.5633 8.412598 505.0454 7.256104 505.5275 6.319336 506.0096 8.363525 506.4918 16.03918 506.9739 30.37488 507.4560 37.41248 507.9381 35.14490 508.4202 30.95972 508.9023 34.21301 509.3845 44.21448 509.8666 48.33533 510.3487 42.78845 510.8308 33.01196 511.3129 28.19482 511.7950 27.36072 512.2772 25.92688 512.7593 21.08838 513.2414 14.53870 513.7235 7.014038 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