#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:00:30 +0300 (Thu, 26 Apr 2018) $ #$Revision: 593 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000133.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_1000133 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 _exptl_crystal_density_diffrn 2.539 _cod_original_formula_sum 'Fe S O7 H3' _cod_database_code 9000225 _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 R110160.rod _rod_data_source.block 3500000 _rod_database.code 1000133 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 193.3301 0.0000000E+00 193.8123 0.4956050 194.2944 1.149780 194.7765 2.100891 195.2586 1.496826 195.7407 0.1221920 196.2228 1.130005 196.7050 1.387695 197.1871 0.2860720 197.6692 3.768311 198.1513 7.251160 198.6334 9.974915 199.1155 12.89667 199.5977 16.58594 200.0798 21.08289 200.5619 26.17047 201.0440 31.72675 201.5261 37.81226 202.0082 44.10284 202.4904 50.40564 202.9725 57.04242 203.4546 64.20691 203.9367 71.92120 204.4188 80.11841 204.9009 88.66034 205.3831 97.44714 205.8652 106.8743 206.3473 117.6536 206.8294 128.4728 207.3115 138.4032 207.7936 147.3531 208.2758 156.0250 208.7579 165.3494 209.2400 175.6319 209.7221 185.9048 210.2042 195.9752 210.6863 206.1295 211.1685 216.7456 211.6506 227.8288 212.1327 238.9347 212.6148 249.4827 213.0969 259.0534 213.5790 268.7265 214.0612 279.1899 214.5433 289.3102 215.0254 298.2491 215.5075 305.7623 215.9896 312.3381 216.4717 318.5419 216.9539 324.1645 217.4360 329.9296 217.9181 336.6906 218.4002 343.1890 218.8823 348.0639 219.3644 350.9678 219.8466 352.8910 220.3287 355.1523 220.8108 357.9218 221.2929 360.0950 221.7750 361.5720 222.2571 362.3500 222.7393 362.2554 223.2214 361.1768 223.7035 359.7310 224.1856 358.8156 224.6677 358.4068 225.1498 357.4973 225.6320 355.8529 226.1141 353.5443 226.5962 350.5623 227.0783 346.7491 227.5604 342.7026 228.0425 338.8692 228.5247 335.2597 229.0068 331.8350 229.4889 328.8614 229.9710 326.1135 230.4531 322.9306 230.9352 319.1120 231.4174 315.1516 231.8995 311.3560 232.3816 307.6865 232.8637 304.1714 233.3458 300.9915 233.8279 297.9973 234.3101 294.4537 234.7922 289.8048 235.2743 285.5868 235.7564 282.8396 236.2385 281.1102 236.7206 279.4316 237.2028 277.5398 237.6849 275.3647 238.1670 272.4996 238.6491 268.9945 239.1312 264.5982 239.6133 258.8717 240.0955 252.3549 240.5776 245.8131 241.0597 239.7253 241.5418 234.0286 242.0239 228.6245 242.5060 223.8341 242.9882 218.8926 243.4703 213.6868 243.9524 208.1671 244.4345 202.2328 244.9166 195.8289 245.3987 189.0090 245.8809 182.2328 246.3630 175.7897 246.8451 169.0536 247.3272 161.5891 247.8093 153.8731 248.2914 146.6505 248.7736 140.2361 249.2557 134.4289 249.7378 128.3452 250.2199 121.3449 250.7020 114.7282 251.1841 108.5924 251.6663 102.8510 252.1484 96.90646 252.6305 90.39609 253.1126 83.72186 253.5947 77.94693 254.0768 74.15576 254.5590 70.14438 255.0411 65.42194 255.5232 60.53769 256.0053 56.04797 256.4874 52.20352 256.9695 48.87146 257.4517 45.74857 257.9338 42.78906 258.4159 40.13220 258.8980 37.84756 259.3801 35.85541 259.8622 34.07919 260.3444 32.48865 260.8265 31.00415 261.3086 29.45645 261.7907 27.41666 262.2728 26.01437 262.7549 25.88278 263.2371 26.16159 263.7192 25.98505 264.2013 25.09650 264.6834 23.71820 265.1655 22.11481 265.6476 20.00540 266.1298 18.48822 266.6119 17.74597 267.0940 17.43060 267.5761 17.45096 268.0582 17.74756 268.5403 17.85745 269.0225 17.11798 269.5046 15.21576 269.9867 13.98062 270.4688 13.88602 270.9509 14.21466 271.4330 14.44443 271.9152 14.49988 272.3973 14.41183 272.8794 14.19391 273.3615 13.82721 273.8436 13.47293 274.3257 12.96072 274.8079 12.55469 275.2900 12.59293 275.7721 13.04507 276.2542 13.44482 276.7363 13.47162 277.2184 13.15158 277.7006 12.77213 278.1827 11.91229 278.6648 11.34314 279.1469 11.88989 279.6290 13.40799 280.1111 14.71240 280.5933 15.01132 281.0754 14.57919 281.5575 14.48639 282.0396 14.83545 282.5217 15.39432 283.0038 16.20633 283.4860 17.18558 283.9681 17.85126 284.4502 17.90274 284.9323 17.55978 285.4144 17.28015 285.8965 16.97980 286.3787 16.92358 286.8608 17.54428 287.3429 18.60065 287.8250 19.14371 288.3071 18.67767 288.7892 17.82053 289.2714 17.48312 289.7535 17.71094 290.2356 17.98267 290.7177 18.26624 291.1998 18.41721 291.6819 17.95609 292.1641 16.58588 292.6462 14.94116 293.1283 13.64902 293.6104 12.67700 294.0925 11.91714 294.5746 11.48804 295.0568 11.22327 295.5389 10.75861 296.0210 9.990479 296.5031 9.211243 296.9852 8.777283 297.4673 8.549896 297.9495 8.117371 298.4316 7.141083 298.9137 5.968781 299.3958 5.140076 299.8779 4.713074 300.3600 4.406708 300.8422 4.186920 301.3243 3.942078 301.8064 3.458069 302.2885 2.511536 302.7706 1.461426 303.2527 0.7256770 303.7349 0.3159180 304.2170 3.7415002E-02 304.6991 0.5623320 305.1812 1.038910 305.6633 1.118240 306.1454 0.6131900 306.6276 6.0791001E-02 307.1097 5.2292001E-02 307.5918 0.2507630 308.0739 0.6097560 308.5560 0.9796750 309.0381 1.275253 309.5203 1.361023 310.0024 1.209320 310.4845 1.136902 310.9666 1.396545 311.4487 1.933228 311.9308 2.497330 312.4130 3.123062 312.8951 3.629639 313.3772 3.828125 313.8593 3.758148 314.3414 3.629822 314.8235 3.453094 315.3057 3.299408 315.7878 3.370193 316.2699 3.718842 316.7520 4.204071 317.2341 4.965439 317.7162 5.792587 318.1984 6.159592 318.6805 5.454788 319.1626 4.370895 319.6447 4.176086 320.1268 5.096100 320.6089 5.756607 321.0911 4.840256 321.5732 3.327347 322.0553 2.636917 322.5374 3.362076 323.0195 4.469528 323.5016 4.892960 323.9838 4.637665 324.4659 4.317886 324.9480 4.121094 325.4301 3.999741 325.9122 3.903214 326.3943 3.836380 326.8765 3.763565 327.3586 3.643845 327.8407 3.488037 328.3228 3.374741 328.8049 3.340378 329.2870 3.325317 329.7692 3.281052 330.2513 3.210114 330.7334 3.107712 331.2155 3.014847 331.6976 2.885925 332.1797 2.595657 332.6619 2.094681 333.1440 1.528732 333.6261 0.8555300 334.1082 0.1881410 334.5903 0.1426240 335.0724 0.3055270 335.5546 0.9786680 336.0367 1.144073 336.5188 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390.0338 208.0943 390.5159 211.5434 390.9980 215.8913 391.4801 221.2415 391.9622 226.6400 392.4443 230.7491 392.9265 233.3597 393.4086 236.4726 393.8907 240.7296 394.3728 245.2385 394.8549 249.6107 395.3370 253.7896 395.8192 257.6755 396.3013 261.4005 396.7834 264.7896 397.2655 267.0460 397.7476 267.7148 398.2297 268.4191 398.7119 270.2545 399.1940 272.5620 399.6761 274.5671 400.1582 276.1732 400.6403 277.2158 401.1224 277.5670 401.6046 277.2271 402.0867 276.0460 402.5688 273.6126 403.0509 270.6882 403.5330 268.2658 404.0151 266.3577 404.4973 264.2523 404.9794 261.6454 405.4615 258.6385 405.9436 255.4861 406.4257 252.2814 406.9078 248.5714 407.3900 243.9434 407.8721 238.4599 408.3542 232.5746 408.8363 226.2122 409.3184 219.5698 409.8005 212.7963 410.2827 205.8763 410.7648 198.8026 411.2469 191.5317 411.7290 184.1976 412.2111 177.1311 412.6932 170.3594 413.1754 163.7493 413.6575 157.3800 414.1396 151.1164 414.6217 144.7345 415.1038 138.2288 415.5859 131.8253 416.0681 125.8075 416.5502 120.2495 417.0323 114.2111 417.5144 107.0487 417.9965 100.1587 418.4786 93.91125 418.9608 88.38281 419.4429 83.65598 419.9250 79.80209 420.4071 76.58707 420.8892 73.38425 421.3713 70.46515 421.8535 67.13721 422.3356 62.90079 422.8177 58.60056 423.2998 54.89273 423.7819 51.84711 424.2640 49.14853 424.7462 46.42532 425.2283 43.62521 425.7104 41.43988 426.1925 40.45044 426.6746 39.48318 427.1567 37.87903 427.6389 36.14893 428.1210 35.15762 428.6031 35.37137 429.0852 36.30380 429.5673 36.93048 430.0494 37.06659 430.5316 37.56857 431.0137 38.49960 431.4958 39.98599 431.9779 42.32672 432.4600 45.47281 432.9421 48.78815 433.4243 51.63235 433.9064 54.21133 434.3885 57.45041 434.8706 61.49231 435.3527 65.99728 435.8348 70.81027 436.3170 75.93390 436.7991 81.47583 437.2812 87.38254 437.7633 93.79413 438.2454 100.8575 438.7275 108.5729 439.2097 116.7489 439.6918 125.2471 440.1739 134.2302 440.6560 143.9530 441.1381 154.4131 441.6202 165.3958 442.1024 177.1841 442.5845 189.2698 443.0666 200.8417 443.5487 211.8799 444.0308 223.1534 444.5129 235.3415 444.9951 248.2762 445.4772 260.8555 445.9593 273.2281 446.4414 285.0769 446.9235 296.4797 447.4056 307.2460 447.8878 317.0771 448.3699 325.9068 448.8520 334.0111 449.3341 341.8722 449.8162 349.7908 450.2983 356.1372 450.7805 360.1724 451.2626 363.6181 451.7447 367.4570 452.2268 371.5269 452.7089 375.0408 453.1910 377.3357 453.6732 378.7211 454.1553 380.7114 454.6374 383.7378 455.1195 386.7858 455.6016 389.2116 456.0837 391.9087 456.5659 395.4298 457.0480 399.9629 457.5301 405.5884 458.0122 412.3338 458.4943 420.2272 458.9764 429.5463 459.4586 440.9008 459.9407 452.8319 460.4228 464.2688 460.9049 475.6949 461.3870 488.0560 461.8691 501.8977 462.3513 516.4297 462.8334 530.9521 463.3155 545.4332 463.7976 559.1393 464.2797 572.2701 464.7618 583.9289 465.2440 593.1717 465.7261 600.0970 466.2082 605.2085 466.6903 609.0378 467.1724 610.9869 467.6545 610.2710 468.1367 606.8602 468.6188 601.2607 469.1009 593.8524 469.5830 584.5272 470.0651 572.5415 470.5472 556.9717 471.0294 540.4528 471.5115 523.7505 471.9936 506.4561 472.4757 487.7393 472.9578 467.5018 473.4399 446.5451 473.9221 425.7889 474.4042 405.2617 474.8863 384.8187 475.3684 363.7776 475.8505 343.3400 476.3326 323.7784 476.8148 305.2143 477.2969 287.8850 477.7790 272.0328 478.2611 257.2483 478.7432 242.9023 479.2253 229.0390 479.7075 215.6718 480.1896 202.7687 480.6717 190.4615 481.1538 178.9309 481.6359 168.1318 482.1180 157.7449 482.6002 147.3489 483.0823 137.3089 483.5644 128.7550 484.0465 122.1846 484.5286 115.4223 485.0107 106.9907 485.4929 98.14261 485.9750 90.31451 486.4571 83.79855 486.9392 77.82425 487.4213 71.99600 487.9034 66.36023 488.3856 61.13742 488.8677 56.35394 489.3498 51.69202 489.8319 46.80341 490.3140 41.75323 490.7961 37.32294 491.2783 33.68466 491.7604 30.43097 492.2425 27.41827 492.7246 24.63232 493.2067 22.12723 493.6888 19.93417 494.1710 17.75458 494.6531 15.09732 495.1352 11.53552 495.6173 8.900635 496.0994 7.737152 496.5815 6.829559 497.0637 5.817841 497.5458 4.589752 498.0279 2.985321 498.5100 0.8703000 498.9921 1.461151 499.4742 3.329346 499.9564 4.680878 500.4385 5.682373 500.9206 6.192261 501.4027 6.508209 501.8848 6.726257 502.3669 6.889313 502.8491 7.075684 503.3312 7.337158 503.8133 7.661041 504.2954 7.992615 504.7775 8.305695 505.2596 8.758606 505.7418 9.794647 506.2239 10.78207 506.7060 10.74362 507.1881 9.388275 507.6702 7.966309 508.1523 7.009949 508.6345 6.415558 509.1166 6.241272 509.5987 6.503723 510.0808 6.396667 510.5629 5.122955 511.0450 2.805084 511.5272 0.9895020 512.0093 4.2693999E-02 512.4914 0.9146420 512.9735 1.997009 513.4556 3.315277 513.9377 5.015350 514.4199 7.105103 514.9020 9.478546 515.3841 12.03442 515.8662 14.80215 516.3483 17.52817 516.8304 20.34525 517.3126 23.01218 517.7947 25.07660 518.2768 27.02118 518.7589 29.58292 519.2410 33.07089 519.7231 37.06201 520.2053 41.06491 520.6874 45.09418 521.1695 48.88995 521.6516 52.05688 522.1337 55.40976 522.6158 59.49460 523.0980 64.17856 523.5801 69.13120 524.0622 74.44696 524.5443 79.79364 525.0264 84.61203 525.5085 89.05991 525.9907 93.82187 526.4728 99.11581 526.9549 104.9441 527.4370 111.4191 527.9191 118.6926 528.4012 125.9385 528.8834 133.0241 529.3655 140.1088 529.8476 147.3248 530.3297 154.6500 530.8118 161.8983 531.2939 168.9653 531.7761 175.9623 532.2582 183.2125 532.7403 191.1183 533.2224 198.4908 533.7045 205.0611 534.1866 211.3515 534.6688 217.9220 535.1509 224.5375 535.6330 230.4122 536.1151 234.9092 536.5972 238.4840 537.0793 242.6133 537.5615 247.6749 538.0436 251.6653 538.5257 253.5110 539.0078 254.3509 539.4899 255.2356 539.9720 256.1752 540.4542 256.4982 540.9363 255.9862 541.4184 254.6175 541.9005 252.2785 542.3826 248.9863 542.8647 245.0674 543.3469 240.6613 543.8290 235.7304 544.3111 230.0447 544.7932 223.3719 545.2753 216.6835 545.7574 210.0451 546.2396 203.4424 546.7217 197.1347 547.2038 190.9167 547.6859 184.1338 548.1680 176.2427 548.6501 167.4900 549.1323 158.9202 549.6144 150.3972 550.0965 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