#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:35:42 +0300 (Thu, 24 May 2018) $ #$Revision: 755 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000259.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_1000259 loop_ _publ_author_name 'Mills, S. J.' 'Hager, S. L.' 'Leverett, P.' 'Williams, P. A.' 'Raudsepp, M.' _publ_section_title ; The structure of H3O+ - exchanged pharmacosiderite ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 487 _journal_page_last 492 _journal_paper_doi 10.1180/minmag.2010.074.3.487 _journal_volume 74 _journal_year 2010 _chemical_compound_source 'Cornwall, England' _chemical_formula_sum 'As3 Fe4 O21' _chemical_name_mineral Pharmacosiderite _space_group_IT_number 215 _symmetry_space_group_name_Hall 'P -4 2 3' _symmetry_space_group_name_H-M 'P -4 3 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.980 _cell_length_b 7.980 _cell_length_c 7.980 _cell_volume 508.170 _exptl_crystal_density_diffrn 2.562 _cod_original_formula_sum 'Fe4 As3 O21' _cod_database_code 9015040 _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 R070587.rod _rod_data_source.block 3500000 _rod_database.code 1000259 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 9015040 COD http://www.crystallography.net/cod/9015040.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 133.4597 0.0000000E+00 133.9418 2.741699 134.4240 15.82422 134.9061 54.49219 135.3882 94.10181 135.8703 127.0500 136.3524 153.3792 136.8345 189.6543 137.3167 238.2900 137.7988 289.5737 138.2809 332.2280 138.7630 366.6753 139.2451 392.8311 139.7272 405.4536 140.2094 398.4668 140.6915 407.8989 141.1736 437.1064 141.6557 480.4600 142.1378 528.3579 142.6199 585.7217 143.1021 630.5383 143.5842 631.9727 144.0663 607.0630 144.5484 600.5376 145.0305 621.5776 145.5126 664.4624 145.9948 690.7100 146.4769 693.5237 146.9590 686.1230 147.4411 677.7095 147.9232 663.9546 148.4053 654.5801 148.8875 651.4019 149.3696 655.2891 149.8517 660.7646 150.3338 674.8149 150.8159 688.4551 151.2980 691.1680 151.7802 673.6143 152.2623 664.8267 152.7444 669.4175 153.2265 688.7603 153.7086 700.1248 154.1908 685.1875 154.6729 668.8716 155.1550 659.7480 155.6371 665.4824 156.1192 671.9592 156.6013 668.2957 157.0834 660.0020 157.5656 641.7075 158.0477 606.9246 158.5298 558.4668 159.0119 512.9880 159.4940 474.3601 159.9761 441.9478 160.4583 415.1213 160.9404 394.8870 161.4225 379.3823 161.9046 373.0081 162.3867 376.9663 162.8688 370.1484 163.3510 331.5317 163.8331 278.2676 164.3152 234.5195 164.7973 223.2673 165.2794 216.8994 165.7615 193.2520 166.2437 142.4761 166.7258 97.84277 167.2079 87.98877 167.6900 101.6357 168.1721 110.4443 168.6542 98.15283 169.1364 76.67285 169.6185 47.78809 170.1006 12.80078 170.5827 17.60156 171.0648 42.70508 171.5469 62.04004 172.0291 77.31152 172.5112 93.17603 172.9933 105.5249 173.4754 107.7998 173.9575 86.49072 174.4396 60.69458 174.9218 57.19360 175.4039 76.46094 175.8860 94.74316 176.3681 87.65527 176.8502 62.64673 177.3323 39.22021 177.8144 28.57861 178.2966 24.15039 178.7787 13.84033 179.2608 3.904297 179.7429 22.94824 180.2250 31.78076 180.7071 33.28662 181.1893 41.89062 181.6714 70.73389 182.1535 112.8447 182.6356 150.7891 183.1177 181.4995 183.5998 208.2085 184.0820 230.5146 184.5641 249.2280 185.0462 277.6543 185.5283 337.0962 186.0104 418.4526 186.4925 480.6953 186.9747 510.5522 187.4568 518.9058 187.9389 529.2939 188.4210 541.6191 188.9031 557.2188 189.3852 580.0508 189.8674 609.2036 190.3495 633.9917 190.8316 651.9175 191.3137 660.6655 191.7958 663.8115 192.2779 662.3433 192.7601 652.0186 193.2422 620.1055 193.7243 565.7842 194.2064 520.3389 194.6885 506.0161 195.1706 520.9727 195.6528 506.9756 196.1349 456.9624 196.6170 389.3218 197.0991 334.6216 197.5812 294.2070 198.0633 260.3062 198.5455 230.5947 199.0276 205.1904 199.5097 180.5811 199.9918 157.1953 200.4739 133.8467 200.9560 104.7144 201.4381 67.06396 201.9203 35.04297 202.4024 23.23096 202.8845 36.36816 203.3666 33.98145 203.8487 1.712402 204.3308 56.80518 204.8130 47.07617 205.2951 56.22559 205.7772 158.5840 206.2593 165.6055 206.7414 49.20166 207.2235 41.53955 207.7057 70.65234 208.1878 40.81934 208.6699 19.35059 209.1520 10.07178 209.6341 3.348633 210.1162 11.43066 210.5984 34.81592 211.0805 64.03125 211.5626 97.17969 212.0447 133.5576 212.5268 183.7065 213.0089 254.4106 213.4911 332.9233 213.9732 396.2524 214.4553 436.8784 214.9374 479.1890 215.4195 531.6577 215.9016 594.5000 216.3838 664.1182 216.8659 739.1567 217.3480 821.8286 217.8301 919.3892 218.3122 1040.142 218.7943 1161.980 219.2765 1275.765 219.7586 1379.835 220.2407 1479.768 220.7228 1571.095 221.2049 1659.387 221.6870 1767.912 222.1691 1904.844 222.6513 2049.364 223.1334 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250.1319 3284.078 250.6140 3261.337 251.0961 3236.065 251.5782 3199.361 252.0604 3136.289 252.5425 3097.271 253.0246 3097.405 253.5067 3127.578 253.9888 3131.483 254.4709 3090.858 254.9531 3049.334 255.4352 3039.874 255.9173 3080.981 256.3994 3109.235 256.8815 3109.514 257.3636 3086.428 257.8458 3091.764 258.3279 3141.344 258.8100 3196.500 259.2921 3224.479 259.7742 3216.568 260.2563 3203.716 260.7385 3189.122 261.2206 3172.897 261.7027 3159.351 262.1848 3147.071 262.6669 3138.484 263.1490 3136.673 263.6312 3144.974 264.1133 3147.740 264.5954 3140.846 265.0775 3124.166 265.5596 3109.379 266.0417 3104.198 266.5239 3093.492 267.0060 3056.700 267.4881 2982.454 267.9702 2916.747 268.4523 2874.179 268.9344 2854.700 269.4166 2826.863 269.8987 2787.362 270.3808 2744.565 270.8629 2709.623 271.3450 2684.996 271.8271 2657.542 272.3093 2623.733 272.7914 2583.285 273.2735 2535.770 273.7556 2475.205 274.2377 2417.507 274.7198 2389.772 275.2020 2397.747 275.6841 2402.502 276.1662 2389.374 276.6483 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153.5464 330.6453 157.9910 331.1274 148.4167 331.6096 154.1531 332.0917 154.4873 332.5738 149.7031 333.0559 124.7930 333.5380 125.6184 334.0201 115.9717 334.5023 105.7842 334.9844 109.9016 335.4665 87.32959 335.9486 90.98242 336.4307 83.99878 336.9128 81.70703 337.3950 68.87036 337.8771 59.12939 338.3592 59.68726 338.8413 54.34424 339.3234 39.80225 339.8055 34.10083 340.2877 40.46313 340.7698 44.68042 341.2519 38.61694 341.7340 21.82739 342.2161 4.295898 342.6982 13.95776 343.1804 30.71704 343.6625 37.14502 344.1446 32.32275 344.6267 27.01343 345.1088 29.17969 345.5909 38.24683 346.0731 50.92529 346.5552 68.18970 347.0373 86.72095 347.5194 101.5015 348.0015 112.4734 348.4836 119.7639 348.9658 121.2114 349.4479 119.0220 349.9300 118.9556 350.4121 122.9692 350.8942 127.5715 351.3763 126.2156 351.8585 120.7651 352.3406 119.4834 352.8227 134.2893 353.3048 153.9431 353.7869 161.5732 354.2690 151.0105 354.7512 138.2380 355.2333 136.4983 355.7154 142.7983 356.1975 150.0544 356.6796 158.3757 357.1617 163.8909 357.6439 163.9404 358.1260 158.4858 358.6081 146.1052 359.0902 116.8882 359.5723 81.19507 360.0544 56.42212 360.5366 58.73999 361.0187 66.01465 361.5008 70.03735 361.9829 71.60205 362.4650 60.93848 362.9471 22.72363 363.4293 25.67578 363.9114 62.88550 364.3935 74.21069 364.8756 83.42114 365.3577 94.21997 365.8398 105.0601 366.3220 129.6187 366.8041 175.7092 367.2862 232.8193 367.7683 291.1160 368.2504 363.5334 368.7325 421.6934 369.2146 454.8887 369.6967 462.5796 370.1789 486.3774 370.6610 530.4653 371.1431 585.3655 371.6252 644.2292 372.1073 708.7974 372.5894 773.6938 373.0716 838.0417 373.5537 902.7275 374.0358 971.7778 374.5179 1047.120 375.0000 1122.492 375.4821 1192.148 375.9643 1256.051 376.4464 1318.630 376.9285 1378.306 377.4106 1439.874 377.8927 1518.676 378.3748 1619.077 378.8570 1714.710 379.3391 1788.594 379.8212 1842.517 380.3033 1900.851 380.7854 1964.390 381.2675 2033.647 381.7497 2111.743 382.2318 2198.513 382.7139 2280.350 383.1960 2352.487 383.6781 2415.172 384.1602 2464.246 384.6424 2498.365 385.1245 2528.727 385.6066 2568.193 386.0887 2614.059 386.5708 2656.874 387.0529 2690.615 387.5351 2721.282 388.0172 2756.978 388.4993 2798.077 388.9814 2832.654 389.4635 2857.926 389.9456 2871.421 390.4278 2869.847 390.9099 2844.562 391.3920 2810.461 391.8741 2770.586 392.3562 2725.860 392.8383 2685.980 393.3205 2654.146 393.8026 2628.322 394.2847 2606.268 394.7668 2606.315 395.2489 2589.490 395.7310 2539.524 396.2132 2464.078 396.6953 2393.632 397.1774 2338.876 397.6595 2285.064 398.1416 2225.091 398.6237 2147.859 399.1059 2081.669 399.5880 2032.568 400.0701 1992.647 400.5522 1944.776 401.0343 1886.003 401.5164 1824.156 401.9986 1761.034 402.4807 1695.279 402.9628 1636.945 403.4449 1592.233 403.9270 1546.603 404.4091 1472.695 404.8913 1360.805 405.3734 1264.209 405.8555 1205.490 406.3376 1180.516 406.8197 1144.087 407.3018 1096.246 407.7840 1038.849 408.2661 965.1348 408.7482 877.9131 409.2303 809.8955 409.7124 778.7388 410.1945 765.4878 410.6767 726.1812 411.1588 662.0298 411.6409 597.1206 412.1230 549.5366 412.6051 515.4307 413.0872 486.0186 413.5693 460.0947 414.0515 436.0176 414.5336 410.6162 415.0157 385.3770 415.4978 364.8604 415.9799 364.6831 416.4620 363.6006 416.9442 338.1479 417.4263 276.9370 417.9084 224.4165 418.3905 211.3604 418.8726 219.3799 419.3547 221.1792 419.8369 200.8535 420.3190 179.5054 420.8011 164.6899 421.2832 155.4941 421.7653 155.2817 422.2474 172.7559 422.7296 195.8286 423.2117 214.0977 423.6938 230.8252 424.1759 237.5771 424.6580 226.4736 425.1401 200.4956 425.6223 190.2305 426.1044 201.4785 426.5865 222.1362 427.0686 247.2700 427.5507 281.6191 428.0328 305.7920 428.5150 313.0200 428.9971 312.1318 429.4792 325.5742 429.9613 355.2183 430.4434 392.7896 430.9255 434.7539 431.4077 481.0503 431.8898 537.9751 432.3719 609.8652 432.8540 678.0742 433.3361 705.7871 433.8182 699.1099 434.3004 707.0220 434.7825 759.4883 435.2646 835.6987 435.7467 889.6001 436.2288 921.4570 436.7109 958.1558 437.1931 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464.1916 24340.84 464.6737 25494.56 465.1558 26710.95 465.6379 27879.39 466.1200 28908.87 466.6021 29962.82 467.0843 31086.41 467.5664 32303.31 468.0485 33528.25 468.5306 34763.82 469.0127 36002.95 469.4948 37237.69 469.9770 38465.03 470.4591 39694.20 470.9412 40932.80 471.4233 42173.27 471.9054 43396.70 472.3875 44614.18 472.8697 45757.68 473.3518 46831.62 473.8339 47807.53 474.3160 48545.39 474.7981 49030.71 475.2802 49276.73 475.7624 49332.76 476.2445 49176.62 476.7266 48715.89 477.2087 47846.71 477.6908 46677.33 478.1729 45301.79 478.6551 43722.58 479.1372 41992.59 479.6193 40069.60 480.1014 38042.05 480.5835 36011.58 481.0656 33926.05 481.5478 31928.91 482.0299 30037.37 482.5120 28249.44 482.9941 26557.88 483.4762 24979.08 483.9583 23484.05 484.4405 22041.82 484.9226 20616.85 485.4047 19314.73 485.8868 18142.09 486.3689 17084.98 486.8510 16107.09 487.3332 15208.85 487.8153 14388.52 488.2974 13651.28 488.7795 12990.61 489.2616 12345.08 489.7437 11714.50 490.2259 11107.56 490.7080 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428.8547 598.2199 430.8904 598.7020 432.1381 599.1841 429.2365 599.6663 428.1227 600.1484 430.1329 600.6305 435.3126 601.1126 442.0795 601.5947 452.2961 602.0768 460.1022 602.5590 461.4050 603.0411 455.8064 603.5232 453.3311 604.0053 454.7231 604.4874 457.2894 604.9695 457.4385 605.4517 454.7639 605.9338 449.3115 606.4159 440.3325 606.8980 432.4849 607.3801 432.9792 607.8622 438.0354 608.3444 437.7148 608.8265 420.5442 609.3086 402.9310 609.7907 395.6267 610.2728 400.0396 610.7549 402.2396 611.2371 394.1099 611.7192 385.3395 612.2013 382.9580 612.6834 396.1902 613.1655 400.2786 613.6476 390.7516 614.1298 374.1276 614.6119 363.1149 615.0940 358.9075 615.5761 355.7720 616.0582 353.2893 616.5403 349.2114 617.0225 338.3639 617.5046 321.9083 617.9867 306.0532 618.4688 293.9235 618.9509 284.9210 619.4330 279.0325 619.9152 275.9860 620.3973 268.9860 620.8794 246.9807 621.3615 224.9357 621.8436 217.2384 622.3257 247.4198 622.8079 267.5717 623.2900 266.6852 623.7721 253.4570 624.2542 246.3036 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