#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:50:29 +0300 (Thu, 24 May 2018) $ #$Revision: 819 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000309.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_1000309 loop_ _publ_author_name 'Fanfani, L.' 'Nunzi, A.' 'Zanazzi, P. F.' _publ_section_title ; The crystal structure of butlerite ; _journal_name_full 'American Mineralogist' _journal_page_first 751 _journal_page_last 757 _journal_volume 56 _journal_year 1971 _chemical_compound_source R110160 _chemical_formula_sum 'Fe H3 O7 S' _chemical_name_mineral Butlerite _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 108.38 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 6.50 _cell_length_b 7.37 _cell_length_c 5.84 _cell_volume 265.493 _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 R110160.rod _rod_data_source.block 3500000 _rod_database.code 1000309 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 9000225 COD http://www.crystallography.net/cod/9000225.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 177.7553 0.0000000E+00 178.2374 3.284058 178.7195 5.251770 179.2017 4.046143 179.6838 0.3955080 180.1659 1.464355 180.6480 1.480591 181.1301 0.7511600 181.6122 0.5370480 182.0944 0.5963750 182.5765 4.1565001E-02 183.0586 1.557434 183.5407 3.932251 184.0228 7.170776 184.5049 11.32800 184.9871 15.36713 185.4692 17.33582 185.9513 17.68591 186.4334 18.77051 186.9155 21.69324 187.3976 26.17480 187.8798 31.67920 188.3619 38.28992 188.8440 45.26617 189.3261 51.15985 189.8082 56.12567 190.2903 61.61462 190.7725 68.21326 191.2546 75.97510 191.7367 84.76227 192.2188 94.66675 192.7009 105.3453 193.1830 116.0968 193.6652 126.8684 194.1473 137.9329 194.6294 149.0188 195.1115 160.2065 195.5936 172.8654 196.0757 187.3269 196.5579 202.8126 197.0400 217.8120 197.5221 232.2625 198.0042 246.8668 198.4863 262.1403 198.9684 278.0264 199.4506 294.4083 199.9327 311.1216 200.4148 328.2912 200.8969 346.1609 201.3790 365.0333 201.8611 383.8818 202.3433 401.7709 202.8254 418.5006 203.3075 436.9685 203.7896 457.7384 204.2717 479.8286 204.7538 500.1152 205.2360 517.8768 205.7181 536.4064 206.2002 558.0710 206.6823 583.4155 207.1644 607.9584 207.6465 631.0665 208.1287 653.2316 208.6108 676.6882 209.0929 701.7510 209.5750 727.2940 210.0571 752.5742 210.5392 777.8731 211.0214 802.1937 211.5035 825.4127 211.9856 847.5927 212.4677 869.6163 212.9498 891.6288 213.4319 913.3906 213.9140 935.1658 214.3962 957.3620 214.8783 978.4007 215.3604 998.0229 215.8425 1016.417 216.3246 1033.468 216.8067 1049.184 217.2889 1063.811 217.7710 1077.619 218.2531 1090.676 218.7352 1102.712 219.2173 1113.718 219.6994 1123.752 220.1816 1132.756 220.6637 1140.792 221.1458 1147.795 221.6279 1153.839 222.1100 1159.465 222.5921 1162.639 223.0743 1162.543 223.5564 1159.866 224.0385 1157.716 224.5206 1156.634 225.0027 1155.457 225.4848 1153.475 225.9670 1150.494 226.4491 1147.413 226.9312 1144.521 227.4133 1141.638 227.8954 1137.391 228.3775 1131.185 228.8597 1124.699 229.3418 1119.112 229.8239 1115.032 230.3060 1110.383 230.7881 1104.704 231.2702 1098.282 231.7524 1092.799 232.2345 1088.810 232.7166 1085.005 233.1987 1080.780 233.6808 1076.309 234.1629 1070.882 234.6451 1063.718 235.1272 1055.454 235.6093 1048.108 236.0914 1044.217 236.5735 1040.018 237.0556 1033.324 237.5378 1023.002 238.0199 1012.720 238.5020 1002.781 238.9841 993.0640 239.4662 983.6226 239.9483 975.4078 240.4305 966.2023 240.9126 954.5347 241.3947 938.9545 241.8768 924.3549 242.3589 911.6956 242.8410 900.1584 243.3232 886.4650 243.8053 869.9946 244.2874 852.3651 244.7695 834.5302 245.2516 816.4421 245.7337 797.7938 246.2159 778.3534 246.6980 758.1957 247.1801 738.1331 247.6622 718.0316 248.1443 697.8745 248.6264 677.8298 249.1086 657.5578 249.5907 637.9407 250.0728 619.3338 250.5549 601.3072 251.0370 582.5795 251.5191 562.3699 252.0013 542.7430 252.4834 524.3926 252.9655 507.9315 253.4476 491.6921 253.9297 475.5637 254.4118 459.7091 254.8940 443.9301 255.3761 427.6600 255.8582 412.4849 256.3403 399.3448 256.8224 388.9648 257.3046 378.1648 257.7867 366.9330 258.2688 355.3203 258.7509 343.3247 259.2330 330.5269 259.7151 318.7346 260.1973 308.6533 260.6794 300.8728 261.1615 293.0497 261.6436 285.3527 262.1257 277.6620 262.6078 269.6860 263.0900 261.2208 263.5721 253.2862 264.0542 246.3433 264.5363 240.3661 265.0184 234.7528 265.5005 229.6224 265.9827 224.7025 266.4648 219.3635 266.9469 213.4649 267.4290 207.8372 267.9111 202.5367 268.3932 197.5706 268.8754 192.8434 269.3575 188.4570 269.8396 184.2503 270.3217 180.1542 270.8038 176.2100 271.2859 172.1357 271.7681 167.7933 272.2502 163.2258 272.7323 159.0912 273.2144 155.7130 273.6965 152.3824 274.1786 148.2349 274.6608 142.9625 275.1429 138.0026 275.6250 133.7434 276.1071 130.1081 276.5892 126.3493 277.0714 122.6051 277.5535 118.7977 278.0356 114.8900 278.5177 110.8827 278.9998 106.8384 279.4819 102.7242 279.9641 98.56927 280.4462 94.69720 280.9283 91.08875 281.4104 87.77484 281.8925 84.88898 282.3746 82.44513 282.8568 79.66895 283.3389 76.27911 283.8210 72.62659 284.3031 69.76270 284.7852 67.76300 285.2673 65.95538 285.7495 63.79193 286.2316 61.32343 286.7137 59.12982 287.1958 57.36963 287.6779 55.80780 288.1600 53.85138 288.6422 51.48804 289.1243 49.28345 289.6064 47.77448 290.0885 46.79724 290.5706 45.61829 291.0527 44.12250 291.5349 42.47693 292.0170 40.97546 292.4991 39.60266 292.9812 38.10699 293.4633 36.25360 293.9454 34.17133 294.4276 32.33075 294.9097 30.80945 295.3918 29.39111 295.8739 27.66559 296.3560 25.76349 296.8381 24.20636 297.3203 23.67847 297.8024 23.61084 298.2845 22.64423 298.7666 20.66724 299.2487 18.64606 299.7308 17.83673 300.2130 17.79572 300.6951 17.25598 301.1772 15.29840 301.6593 12.75812 302.1414 10.72321 302.6235 9.203613 303.1057 8.041565 303.5878 7.343933 304.0699 6.900757 304.5520 6.337646 305.0341 5.502380 305.5162 4.528259 305.9984 3.511169 306.4805 2.463318 306.9626 1.415955 307.4447 0.4656370 307.9268 0.4890140 308.4089 1.592773 308.8911 2.994446 309.3732 4.382080 309.8553 5.572632 310.3374 6.556396 310.8195 7.309082 311.3016 7.523254 311.7838 7.649963 312.2659 8.160706 312.7480 9.357422 313.2301 10.44684 313.7122 10.99194 314.1943 11.09137 314.6765 10.95160 315.1586 10.04999 315.6407 9.369141 316.1228 9.692993 316.6049 11.39374 317.0870 12.92590 317.5692 13.42181 318.0513 13.37268 318.5334 13.46582 319.0155 13.92749 319.4976 14.57104 319.9797 15.53314 320.4619 16.88983 320.9440 17.66443 321.4261 17.02240 321.9082 15.91052 322.3903 15.23096 322.8724 15.22827 323.3546 15.63641 323.8367 16.76929 324.3188 18.56976 324.8009 19.59448 325.2830 18.93799 325.7651 17.84717 326.2473 17.12860 326.7294 17.25543 327.2115 17.26819 327.6936 16.98474 328.1757 16.47400 328.6578 16.04285 329.1400 15.64948 329.6221 15.34515 330.1042 15.16754 330.5863 15.55341 331.0684 15.32098 331.5505 14.40247 332.0327 12.90045 332.5148 11.02802 332.9969 8.515381 333.4790 6.022339 333.9611 3.797974 334.4432 2.052856 334.9254 0.2628170 335.4075 3.472290 335.8896 6.893799 336.3717 9.466431 336.8538 10.65417 337.3359 12.14996 337.8180 14.31689 338.3001 17.13293 338.7823 20.72308 339.2644 25.30695 339.7465 30.14032 340.2286 34.43549 340.7107 38.01721 341.1928 41.85504 341.6750 45.88855 342.1571 50.32556 342.6392 55.76727 343.1213 62.40704 343.6034 69.40845 344.0855 76.20966 344.5677 82.76874 345.0498 89.90015 345.5319 97.62219 346.0140 105.9756 346.4961 115.2699 346.9782 125.4223 347.4604 135.6810 347.9425 144.7440 348.4246 153.4160 348.9067 164.4590 349.3888 178.2430 349.8709 193.2953 350.3531 208.0776 350.8352 222.6760 351.3173 237.3320 351.7994 252.2223 352.2815 267.3504 352.7636 282.6411 353.2458 298.0880 353.7279 314.3179 354.2100 332.2775 354.6921 351.3083 355.1742 370.1896 355.6563 388.6125 356.1385 406.9565 356.6206 425.7688 357.1027 445.0217 357.5848 464.0017 358.0669 481.8997 358.5490 499.7554 359.0312 518.6137 359.5133 539.4288 359.9954 560.0803 360.4775 579.6139 360.9596 598.2668 361.4417 616.1505 361.9239 632.9913 362.4060 649.5962 362.8881 666.1937 363.3702 682.6578 363.8523 699.9500 364.3344 719.5476 364.8166 739.7327 365.2987 758.7390 365.7808 775.0886 366.2629 790.6746 366.7450 805.7482 367.2271 820.3279 367.7093 834.8109 368.1914 849.1747 368.6735 863.5142 369.1556 878.0554 369.6377 893.0477 370.1198 907.3591 370.6020 920.3870 371.0841 932.5652 371.5662 945.6096 372.0483 959.8440 372.5304 974.3383 373.0125 988.8314 373.4947 1003.238 373.9768 1017.277 374.4589 1030.609 374.9410 1043.903 375.4231 1058.148 375.9052 1073.915 376.3874 1089.588 376.8695 1104.250 377.3516 1118.213 377.8337 1133.383 378.3158 1150.159 378.7979 1167.795 379.2801 1185.200 379.7622 1202.557 380.2443 1220.860 380.7264 1240.411 381.2085 1261.170 381.6906 1283.575 382.1728 1307.474 382.6549 1331.981 383.1370 1356.185 383.6191 1380.425 384.1012 1404.500 384.5833 1428.225 385.0655 1453.062 385.5476 1481.182 386.0297 1512.248 386.5118 1543.367 386.9939 1572.992 387.4760 1602.289 387.9582 1633.521 388.4403 1667.028 388.9224 1700.353 389.4045 1731.073 389.8866 1760.228 390.3687 1789.464 390.8509 1818.499 391.3330 1848.289 391.8151 1880.731 392.2972 1914.937 392.7793 1948.017 393.2614 1978.350 393.7436 2006.908 394.2257 2035.116 394.7078 2063.279 395.1899 2090.278 395.6720 2116.229 396.1541 2140.632 396.6363 2162.705 397.1184 2181.884 397.6005 2199.003 398.0826 2214.434 398.5647 2228.265 399.0468 2239.695 399.5290 2249.589 400.0111 2256.488 400.4932 2259.236 400.9753 2255.678 401.4574 2250.946 401.9395 2246.333 402.4217 2241.112 402.9038 2231.772 403.3859 2217.694 403.8680 2200.440 404.3501 2180.656 404.8322 2158.606 405.3144 2133.702 405.7965 2106.252 406.2786 2075.920 406.7607 2042.162 407.2428 2004.795 407.7249 1964.682 408.2071 1921.874 408.6892 1876.629 409.1713 1832.026 409.6534 1788.140 410.1355 1743.288 410.6176 1695.854 411.0998 1645.890 411.5819 1594.570 412.0640 1541.398 412.5461 1488.026 413.0282 1436.445 413.5103 1386.492 413.9925 1336.183 414.4746 1282.805 414.9567 1228.238 415.4388 1176.472 415.9209 1127.578 416.4030 1079.530 416.8852 1029.056 417.3673 978.0166 417.8494 929.2794 418.3315 884.8485 418.8136 841.9545 419.2957 797.8732 419.7779 753.3239 420.2600 710.2561 420.7421 670.5829 421.2242 632.3552 421.7063 595.0916 422.1884 557.5836 422.6706 521.8961 423.1527 488.1725 423.6348 456.4011 424.1169 426.4015 424.5990 398.2659 425.0811 371.3573 425.5633 345.4454 426.0454 320.4227 426.5275 296.7269 427.0096 274.0186 427.4917 252.6101 427.9738 232.7623 428.4560 215.0513 428.9381 197.7260 429.4202 180.5858 429.9023 163.9159 430.3844 147.5629 430.8665 131.2039 431.3487 116.3751 431.8308 104.1180 432.3129 94.58093 432.7950 85.44043 433.2771 76.55530 433.7592 68.53027 434.2414 62.13098 434.7235 57.29895 435.2056 53.17822 435.6877 49.18140 436.1698 45.97534 436.6519 45.09546 437.1341 46.50745 437.6162 49.18396 438.0983 52.79663 438.5804 57.07715 439.0625 61.31396 439.5446 65.05493 440.0268 69.90344 440.5089 77.23291 440.9910 86.76160 441.4731 97.77356 441.9552 111.2018 442.4373 125.2948 442.9195 138.6409 443.4016 151.2616 443.8837 165.3438 444.3658 182.1106 444.8479 200.4772 445.3300 219.3645 445.8122 238.5918 446.2943 258.5527 446.7764 279.3293 447.2585 300.9291 447.7406 323.4161 448.2227 348.2450 448.7049 372.5315 449.1870 395.3424 449.6691 415.9960 450.1512 438.2479 450.6333 462.6057 451.1154 487.6450 451.5976 511.8347 452.0797 534.4219 452.5618 558.2911 453.0439 584.1057 453.5260 611.1656 454.0081 638.7733 454.4903 666.9451 454.9724 696.5546 455.4545 728.2759 455.9366 761.9495 456.4187 798.3949 456.9008 837.4551 457.3830 878.8972 457.8651 920.6630 458.3472 963.8369 458.8293 1010.166 459.3114 1061.730 459.7935 1115.631 460.2757 1169.294 460.7578 1222.691 461.2399 1276.880 461.7220 1333.022 462.2041 1390.066 462.6862 1446.831 463.1684 1503.387 463.6505 1557.969 464.1326 1610.510 464.6147 1659.646 465.0968 1704.433 465.5789 1746.007 466.0611 1780.558 466.5432 1807.405 467.0253 1826.435 467.5074 1838.096 467.9895 1842.457 468.4716 1839.388 468.9538 1828.753 469.4359 1810.221 469.9180 1785.273 470.4001 1753.299 470.8822 1714.970 471.3643 1670.850 471.8465 1620.334 472.3286 1565.389 472.8107 1504.935 473.2928 1440.836 473.7749 1378.795 474.2570 1319.342 474.7392 1260.803 475.2213 1201.553 475.7034 1141.930 476.1855 1084.120 476.6676 1028.289 477.1497 974.3781 477.6319 922.6416 478.1140 873.1667 478.5961 827.0129 479.0782 787.0172 479.5603 749.1265 480.0424 707.7105 480.5246 663.2065 481.0067 620.8077 481.4888 584.4794 481.9709 551.2590 482.4530 518.6230 482.9352 485.6379 483.4173 454.2972 483.8994 425.6394 484.3815 398.9231 484.8636 373.3469 485.3457 348.7449 485.8279 325.3116 486.3100 303.2422 486.7921 282.4855 487.2742 262.6051 487.7563 243.3779 488.2384 225.0390 488.7206 207.9438 489.2027 192.5425 489.6848 177.3458 490.1669 161.9834 490.6490 147.2173 491.1311 134.1393 491.6133 123.1182 492.0954 112.0807 492.5775 99.93976 493.0596 87.40863 493.5417 77.23944 494.0238 69.49481 494.5060 62.27942 494.9881 54.05249 495.4702 45.33496 495.9523 37.02734 496.4344 29.22681 496.9165 22.19763 497.3987 16.48120 497.8808 11.66614 498.3629 7.148132 498.8450 2.860229 499.3271 1.378052 499.8092 5.575317 500.2914 9.807251 500.7735 13.92712 501.2556 18.63788 501.7377 22.80865 502.2198 25.61786 502.7019 26.40668 503.1841 27.44507 503.6662 29.48004 504.1483 31.71332 504.6304 33.15619 505.1125 33.32312 505.5946 33.41425 506.0768 33.68097 506.5589 34.00635 507.0410 33.98309 507.5231 33.72052 508.0052 32.74304 508.4873 30.55048 508.9695 27.12683 509.4516 24.44055 509.9337 22.77014 510.4158 20.78021 510.8979 16.56604 511.3800 10.58167 511.8622 4.882935 512.3443 0.1251220 512.8264 4.269470 513.3085 8.798889 513.7906 13.60736 514.2728 19.11432 514.7549 25.75415 515.2370 32.88440 515.7191 40.05444 516.2012 47.30304 516.6833 54.76019 517.1655 61.75848 517.6476 69.29089 518.1297 78.26788 518.6118 90.58624 519.0939 102.3420 519.5760 112.0027 520.0582 120.6734 520.5403 131.2142 521.0224 144.5176 521.5045 158.4028 521.9866 172.4169 522.4688 186.5809 522.9509 200.1855 523.4330 212.8429 523.9151 225.9865 524.3972 241.1285 524.8793 258.2726 525.3615 274.4687 525.8436 289.1423 526.3257 303.8768 526.8078 321.0629 527.2899 340.3735 527.7720 360.0918 528.2542 379.9767 528.7363 399.3340 529.2184 416.9255 529.7005 432.9767 530.1826 449.4648 530.6647 468.1873 531.1469 487.4660 531.6290 506.1310 532.1111 523.8763 532.5932 541.2886 533.0753 558.7870 533.5574 576.0500 534.0396 592.4954 534.5217 608.6246 535.0038 623.4119 535.4859 636.9016 535.9680 649.0530 536.4501 659.8276 536.9323 669.1821 537.4144 677.2283 537.8965 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