#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:16:05 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1043 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100036.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_8100036 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 R050383 _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) _diffrn_ambient_temperature 298 _exptl_crystal_density_diffrn 3.871 _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 R050383.rod _rod_data_source.block 3500000 _rod_database.code 8100036 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 107.7813 0.0000000E+00 108.2634 2.552643 108.7455 1.971931 109.2276 0.3778150 109.7097 0.5250700 110.1918 1.118546 110.6740 4.356483 111.1561 12.44745 111.6382 18.30775 112.1203 20.10924 112.6024 18.58150 113.0845 18.07094 113.5667 19.99406 114.0488 22.71001 114.5309 25.15286 115.0130 25.01358 115.4951 26.48659 115.9772 31.36217 116.4594 39.62038 116.9415 48.15274 117.4236 58.37126 117.9057 67.44202 118.3878 72.31116 118.8699 68.20117 119.3521 62.36029 119.8342 58.38774 120.3163 56.49457 120.7984 56.67780 121.2805 62.19238 121.7626 69.57889 122.2448 72.92290 122.7269 63.15723 123.2090 51.04451 123.6911 48.33284 124.1732 57.89114 124.6553 70.00345 125.1375 77.10304 125.6196 79.68489 126.1017 79.31912 126.5838 73.90971 127.0659 66.62337 127.5480 63.53458 128.0302 66.41240 128.5123 71.77835 128.9944 75.89304 129.4765 78.67216 129.9586 79.33522 130.4407 76.83731 130.9229 71.64427 131.4050 64.90312 131.8871 55.61002 132.3692 46.21017 132.8513 43.55766 133.3334 47.78700 133.8156 52.46829 134.2977 52.63203 134.7798 49.18640 135.2619 45.78529 135.7440 42.40860 136.2261 39.67743 136.7083 42.08330 137.1904 51.52274 137.6725 60.16457 138.1546 57.77605 138.6367 41.52538 139.1188 30.38611 139.6010 30.70642 140.0831 42.47765 140.5652 49.77818 141.0473 51.59569 141.5294 50.63344 142.0115 50.49326 142.4937 52.06500 142.9758 52.34657 143.4579 49.89223 143.9400 43.66368 144.4221 39.84944 144.9042 39.14980 145.3864 40.38777 145.8685 41.73602 146.3506 44.12091 146.8327 45.37914 147.3148 44.35890 147.7969 38.58502 148.2791 36.18796 148.7612 39.49873 149.2433 45.92700 149.7254 49.56070 150.2075 48.57196 150.6896 46.39755 151.1718 44.25449 151.6539 42.14301 152.1360 40.06412 152.6181 36.41437 153.1002 32.86967 153.5823 34.11267 154.0645 44.12805 154.5466 53.43855 155.0287 58.06372 155.5108 54.29361 155.9929 51.12448 156.4750 48.28685 156.9572 47.01370 157.4393 47.36456 157.9214 49.18596 158.4035 52.59923 158.8856 58.16006 159.3677 67.17059 159.8499 77.69226 160.3320 85.34256 160.8141 91.64040 161.2962 105.2220 161.7783 125.8523 162.2604 157.6528 162.7426 201.5447 163.2247 276.2185 163.7068 346.7302 164.1889 398.6724 164.6710 431.8239 165.1531 452.3248 165.6353 452.2660 166.1174 444.7012 166.5995 443.5634 167.0816 457.5049 167.5637 476.8583 168.0458 496.7966 168.5280 516.9937 169.0101 536.2584 169.4922 553.1517 169.9743 568.5685 170.4564 583.6483 170.9385 596.1426 171.4207 610.0984 171.9028 629.9959 172.3849 656.1039 172.8670 683.6573 173.3491 706.5745 173.8312 728.6333 174.3134 756.9026 174.7955 798.2168 175.2776 845.8555 175.7597 890.6935 176.2418 932.0427 176.7239 975.7836 177.2061 1020.121 177.6882 1070.959 178.1703 1143.124 178.6524 1232.468 179.1345 1351.339 179.6166 1515.474 180.0988 1725.873 180.5809 1988.349 181.0630 2348.566 181.5451 2783.089 182.0272 3182.359 182.5093 3635.317 182.9915 4010.793 183.4736 3923.208 183.9557 3280.409 184.4378 2418.852 184.9199 1699.822 185.4020 1133.629 185.8842 701.9219 186.3663 441.5002 186.8484 319.0741 187.3305 230.2693 187.8126 170.3526 188.2947 131.1264 188.7769 103.0673 189.2590 85.83392 189.7411 72.68500 190.2232 59.67203 190.7053 47.26610 191.1874 38.29396 191.6696 33.19334 192.1517 31.00484 192.6338 31.13232 193.1159 33.71736 193.5980 34.89079 194.0801 31.52939 194.5623 24.00711 195.0444 17.13731 195.5265 11.11166 196.0086 6.328018 196.4907 4.498703 196.9728 6.055069 197.4550 6.944870 197.9371 3.499863 198.4192 4.400864 198.9013 8.878967 199.3834 8.772476 199.8655 5.394333 200.3477 0.7882080 200.8298 5.803040 201.3119 10.06929 201.7940 8.105255 202.2761 0.8676760 202.7582 7.343567 203.2404 10.53758 203.7225 10.71510 204.2046 7.644653 204.6867 0.1816100 205.1688 6.636520 205.6509 9.281723 206.1331 7.155884 206.6152 4.786942 207.0973 2.073654 207.5794 0.3964230 208.0615 0.4132080 208.5436 2.858612 209.0258 6.388489 209.5079 8.513702 209.9900 9.279160 210.4721 8.133118 210.9542 3.938065 211.4363 1.837860 211.9185 3.914093 212.4006 1.163071 212.8827 2.872711 213.3648 6.264847 213.8469 9.268967 214.3290 10.95479 214.8112 11.48253 215.2933 10.58998 215.7754 6.385010 216.2575 3.953522 216.7396 12.29465 217.2217 12.61575 217.7038 1.063156 218.1860 6.493164 218.6681 7.799438 219.1502 4.517670 219.6323 2.561157 220.1144 2.247696 220.5965 2.725830 221.0787 3.788742 221.5608 6.144241 222.0429 6.968643 222.5250 5.033081 223.0071 1.554672 223.4892 1.366867 223.9714 6.303131 224.4535 11.64079 224.9356 14.57715 225.4177 13.28391 225.8998 14.20035 226.3819 19.06508 226.8641 26.19780 227.3462 29.49776 227.8283 27.63957 228.3104 23.98648 228.7925 20.15900 229.2746 16.02194 229.7568 11.75426 230.2389 6.509109 230.7210 1.225418 231.2031 0.7103580 231.6852 2.378326 232.1673 6.318283 232.6495 9.159729 233.1316 10.72601 233.6137 11.66096 234.0958 10.80344 234.5779 9.086075 235.0600 10.29657 235.5422 17.37134 236.0243 23.28755 236.5064 24.37502 236.9885 16.84784 237.4706 12.98619 237.9527 14.05228 238.4349 18.49937 238.9170 23.01738 239.3991 27.26317 239.8812 31.39545 240.3633 35.04541 240.8454 36.66937 241.3276 41.31079 241.8097 50.81163 242.2918 62.94043 242.7739 71.80981 243.2560 72.28659 243.7381 77.38846 244.2203 91.32840 244.7024 113.1714 245.1845 144.9541 245.6666 177.6928 246.1487 224.5868 246.6308 310.3395 247.1130 431.6680 247.5951 598.7476 248.0772 821.6733 248.5593 1121.516 249.0414 1410.095 249.5235 1716.308 250.0057 1992.525 250.4878 2155.271 250.9699 2146.104 251.4520 2127.828 251.9341 2152.852 252.4162 2232.762 252.8984 2297.792 253.3805 2335.280 253.8626 2368.141 254.3447 2429.988 254.8268 2532.372 255.3089 2641.382 255.7911 2745.952 256.2732 2844.815 256.7553 2952.355 257.2374 3074.004 257.7195 3200.236 258.2017 3315.295 258.6838 3404.782 259.1659 3517.820 259.6480 3671.394 260.1301 3865.357 260.6122 4057.765 261.0944 4227.924 261.5765 4424.198 262.0586 4681.979 262.5407 4966.638 263.0228 5403.373 263.5049 6010.028 263.9871 6791.880 264.4692 7742.501 264.9513 8886.766 265.4334 10172.10 265.9155 11562.86 266.3976 13002.40 266.8798 14786.27 267.3619 17555.84 267.8440 20914.77 268.3261 21125.79 268.8082 17264.83 269.2903 12214.68 269.7725 8101.386 270.2546 4998.835 270.7367 2736.057 271.2188 1458.949 271.7009 998.4578 272.1830 666.0101 272.6652 484.4691 273.1473 375.5576 273.6294 294.4250 274.1115 244.3593 274.5936 201.1318 275.0757 162.2997 275.5579 129.8735 276.0400 110.2963 276.5221 106.0833 277.0042 103.6590 277.4863 93.58278 277.9684 74.90392 278.4506 62.32285 278.9327 58.01427 279.4148 58.78165 279.8969 59.12804 280.3790 59.43761 280.8611 56.61893 281.3433 46.25407 281.8254 28.49327 282.3075 20.11328 282.7896 23.86714 283.2717 31.93932 283.7538 30.67433 284.2360 19.65686 284.7181 10.13168 285.2002 8.721909 285.6823 14.21077 286.1644 14.44873 286.6465 8.161209 287.1287 1.227921 287.6108 2.967361 288.0929 12.79750 288.5750 19.93236 289.0571 19.44495 289.5392 13.27710 290.0214 7.198257 290.5035 0.9935300 290.9856 3.593445 291.4677 3.925552 291.9498 0.5807500 292.4319 2.811691 292.9141 5.033569 293.3962 6.684113 293.8783 10.42117 294.3604 16.29134 294.8425 19.57819 295.3246 13.80283 295.8068 1.676620 296.2889 7.695740 296.7710 12.20107 297.2531 12.99417 297.7352 10.75397 298.2173 5.814987 298.6995 0.9149170 299.1816 1.954117 299.6637 3.329407 300.1458 4.121292 300.6279 4.285843 301.1100 4.401093 301.5922 5.619873 302.0743 7.569366 302.5564 8.748535 303.0385 8.002808 303.5206 6.032013 304.0027 3.375061 304.4849 0.2811890 304.9670 2.965775 305.4491 1.817780 305.9312 1.871826 306.4133 5.007843 306.8954 6.557007 307.3776 6.543732 307.8597 3.802948 308.3418 2.120026 308.8239 6.271164 309.3060 2.338593 309.7881 5.384888 310.2703 9.987885 310.7524 5.744446 311.2345 0.3935240 311.7166 3.595367 312.1987 3.832611 312.6808 3.259888 313.1630 2.750946 313.6451 2.200500 314.1272 1.502197 314.6093 1.990143 315.0914 1.055145 315.5735 4.234528 316.0557 12.81726 316.5378 19.06055 317.0199 17.22324 317.5020 14.06000 317.9841 15.02740 318.4662 26.58331 318.9484 34.47720 319.4305 30.59647 319.9126 19.15521 320.3947 11.22272 320.8768 12.85065 321.3589 16.64005 321.8411 18.83868 322.3232 17.94147 322.8053 17.92111 323.2874 20.05762 323.7695 23.43097 324.2516 26.58456 324.7338 30.58099 325.2159 33.14182 325.6980 33.00064 326.1801 29.24918 326.6622 26.68402 327.1443 26.22971 327.6265 26.83707 328.1086 27.46811 328.5907 28.99185 329.0728 29.51794 329.5549 28.24454 330.0370 25.14081 330.5192 23.10056 331.0013 22.36920 331.4834 22.47556 331.9655 23.11600 332.4476 24.39090 332.9297 26.06067 333.4119 28.23416 333.8940 30.78989 334.3761 33.40448 334.8582 36.97205 335.3403 39.09979 335.8224 37.68188 336.3046 29.92703 336.7867 27.18683 337.2688 30.90515 337.7509 38.77646 338.2330 46.84064 338.7151 55.67197 339.1973 62.67090 339.6794 66.15247 340.1615 65.84714 340.6436 67.21140 341.1257 70.16360 341.6078 74.91928 342.0899 81.60413 342.5721 90.03564 343.0542 101.0289 343.5363 113.7185 344.0184 129.0919 344.5005 152.4981 344.9826 184.0955 345.4648 221.1453 345.9469 254.9049 346.4290 288.7556 346.9111 341.4607 347.3932 409.9315 347.8753 508.4304 348.3575 652.2194 348.8396 842.0292 349.3217 1102.304 349.8038 1458.552 350.2859 1895.395 350.7680 2402.144 351.2502 3001.780 351.7323 3576.428 352.2144 3988.927 352.6965 4266.334 353.1786 4478.049 353.6607 4616.837 354.1429 4729.312 354.6250 4873.668 355.1071 5053.154 355.5892 5247.685 356.0713 5432.195 356.5534 5623.939 357.0356 5848.278 357.5177 6122.213 357.9998 6426.859 358.4819 6742.975 358.9640 7073.216 359.4461 7425.627 359.9283 7783.297 360.4104 8176.228 360.8925 8626.637 361.3746 9127.882 361.8567 9707.195 362.3388 10283.73 362.8210 10941.83 363.3031 11885.10 363.7852 13154.03 364.2673 14740.45 364.7494 16690.08 365.2315 19089.28 365.7137 21554.52 366.1958 23936.35 366.6779 26345.33 367.1600 28933.86 367.6421 31972.97 368.1242 34928.94 368.6064 38671.43 369.0885 43374.36 369.5706 44195.30 370.0527 38797.96 370.5348 31346.53 371.0169 24306.90 371.4991 17071.22 371.9812 11421.69 372.4633 7780.364 372.9454 5788.262 373.4275 4298.247 373.9096 3432.930 374.3918 2827.673 374.8739 2354.826 375.3560 2025.883 375.8381 1754.355 376.3202 1550.846 376.8023 1394.706 377.2845 1259.058 377.7666 1145.919 378.2487 1048.137 378.7308 966.9348 379.2129 900.3232 379.6950 844.8883 380.1772 801.5498 380.6593 762.2133 381.1414 718.4168 381.6235 671.1334 382.1056 625.8085 382.5877 584.2975 383.0699 544.8981 383.5520 503.4116 384.0341 459.9827 384.5162 419.9406 384.9983 387.8834 385.4804 361.1086 385.9626 333.3698 386.4447 303.8344 386.9268 274.4903 387.4089 246.2706 387.8910 219.6308 388.3731 196.2628 388.8553 178.9931 389.3374 163.9356 389.8195 147.0066 390.3016 128.5798 390.7837 111.8809 391.2658 99.60172 391.7480 90.03934 392.2301 81.50186 392.7122 74.04416 393.1943 66.83185 393.6764 59.20029 394.1585 51.49066 394.6407 44.80939 395.1228 38.92566 395.6049 34.58127 396.0870 32.37048 396.5691 32.98215 397.0512 33.76883 397.5334 34.56836 398.0155 35.16449 398.4976 35.27945 398.9797 35.39923 399.4618 34.47244 399.9439 31.35391 400.4261 26.06259 400.9082 23.44373 401.3903 25.23224 401.8724 28.03650 402.3545 29.68149 402.8366 29.41965 403.3188 29.59445 403.8009 30.43472 404.2830 31.74307 404.7651 33.27246 405.2472 35.47305 405.7293 36.48859 406.2115 33.86642 406.6936 27.32269 407.1757 29.19388 407.6578 41.53513 408.1399 56.76410 408.6220 65.28442 409.1042 67.29422 409.5863 71.91782 410.0684 82.10590 410.5505 95.99936 411.0326 110.7861 411.5147 126.4401 411.9969 140.3453 412.4790 150.6628 412.9611 158.0140 413.4432 165.2125 413.9253 174.2269 414.4074 177.1328 414.8896 162.2555 415.3717 134.5858 415.8538 105.8192 416.3359 78.63940 416.8180 54.91144 417.3001 37.07767 417.7823 24.89560 418.2644 16.37231 418.7465 11.20337 419.2286 8.418762 419.7107 7.356567 420.1928 10.44781 420.6750 11.65512 421.1571 6.262177 421.6392 2.970795 422.1213 8.737488 422.6034 7.141418 423.0855 3.376251 423.5677 1.835144 424.0498 10.57233 424.5319 12.82495 425.0140 1.049255 425.4961 14.34628 425.9782 22.90306 426.4604 21.11548 426.9425 17.53282 427.4246 12.64906 427.9067 6.695862 428.3888 1.208252 428.8709 5.227264 429.3531 8.729645 429.8352 5.527924 430.3173 6.762939 430.7994 12.94287 431.2815 11.39334 431.7636 5.614441 432.2458 0.6122440 432.7279 3.636139 433.2100 6.670868 433.6921 7.348969 434.1742 6.822388 434.6563 10.07773 435.1385 17.28500 435.6206 24.32535 436.1027 26.89896 436.5848 26.67200 437.0669 28.03854 437.5490 32.36099 438.0312 36.69586 438.5133 37.16922 438.9954 34.92511 439.4775 33.16782 439.9596 33.49734 440.4417 35.23184 440.9239 38.07544 441.4060 41.99594 441.8881 45.83652 442.3702 50.18613 442.8523 53.48825 443.3344 54.11749 443.8166 44.01743 444.2987 40.19363 444.7808 53.38278 445.2629 77.54849 445.7450 95.14035 446.2271 92.48138 446.7093 91.04041 447.1914 100.4149 447.6735 126.1492 448.1556 145.0815 448.6377 148.2459 449.1198 150.4440 449.6020 167.7551 450.0841 208.1538 450.5662 246.0347 451.0483 276.5161 451.5304 301.7268 452.0125 330.5831 452.4947 364.2473 452.9768 398.7091 453.4589 431.7374 453.9410 463.5388 454.4231 497.7928 454.9052 536.2059 455.3874 573.2947 455.8695 599.3365 456.3516 616.4349 456.8337 639.3162 457.3158 675.3945 457.7979 718.1555 458.2801 755.7292 458.7622 788.7679 459.2443 823.3034 459.7264 862.6992 460.2085 906.0609 460.6906 951.1795 461.1728 997.0507 461.6549 1047.548 462.1370 1099.621 462.6191 1158.613 463.1012 1231.339 463.5833 1326.549 464.0655 1430.307 464.5476 1538.640 465.0297 1650.266 465.5118 1761.265 465.9939 1867.310 466.4760 1972.528 466.9582 2079.258 467.4403 2196.075 467.9224 2301.616 468.4045 2406.820 468.8866 2495.625 469.3687 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495.8852 3.145721 496.3673 3.480255 496.8494 2.309845 497.3315 8.899811 497.8136 11.09332 498.2957 9.625153 498.7779 7.399506 499.2600 5.975311 499.7421 4.303162 500.2242 1.728455 500.7063 1.836609 501.1884 6.412109 501.6706 14.99942 502.1527 23.26590 502.6348 26.66727 503.1169 19.68146 503.5990 13.60944 504.0811 7.915100 504.5633 3.835236 505.0454 7.025879 505.5275 23.06635 506.0096 36.63724 506.4917 40.52963 506.9738 33.72479 507.4560 30.20776 507.9381 30.66605 508.4202 32.54822 508.9023 33.43597 509.3844 33.36984 509.8665 33.27036 510.3487 33.75174 510.8308 33.46561 511.3129 29.31082 511.7950 22.03650 512.2772 15.13467 512.7593 9.809082 513.2414 6.220612 513.7235 4.307220 514.2056 4.100006 514.6877 6.153748 515.1699 13.41757 515.6520 21.75436 516.1341 26.99304 516.6162 26.04462 517.0983 26.23792 517.5804 30.81854 518.0626 37.90955 518.5447 44.43436 519.0268 48.94977 519.5089 53.92517 519.9910 61.01941 520.4731 69.89383 520.9553 74.57471 521.4374 73.93375 521.9195 70.74493 522.4016 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