#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 12:50:53 +0300 (Thu, 26 Apr 2018) $ #$Revision: 446 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100001.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_8100001 loop_ _publ_author_name 'Susse, P.' _publ_section_title ; The crystal structure of amarantite, Fe2(SO4)2O*7H2O Locality: Quetena, Chile ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 261 _journal_page_last 275 _journal_volume 127 _journal_year 1968 _chemical_compound_source R050153 _chemical_formula_sum 'Fe4 H28 O32 S4' _chemical_name_mineral Amarantite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.65 _cell_angle_beta 90.36 _cell_angle_gamma 97.20 _cell_formula_units_Z 1 _cell_length_a 8.976 _cell_length_b 11.678 _cell_length_c 6.698 _cell_volume 693.052 _exptl_crystal_density_diffrn 2.137 _cod_original_formula_sum 'Fe S O8 H7' _cod_database_code 9008150 _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 R050153.rod _rod_data_source.block 3500000 _rod_database.code 8100001 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 9008150 COD http://www.crystallography.net/cod/9008150.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 118.5369 0.0000000E+00 119.0190 0.2892000 119.5011 1.004608 119.9832 1.459175 120.4653 2.658600 120.9474 5.142807 121.4296 8.117264 121.9117 10.92074 122.3938 13.35141 122.8759 15.81875 123.3580 18.25362 123.8401 20.26965 124.3223 21.86189 124.8044 22.96467 125.2865 23.74355 125.7686 24.40685 126.2507 26.09097 126.7328 29.14385 127.2150 32.24338 127.6971 34.72447 128.1792 35.47952 128.6613 35.21070 129.1434 34.38222 129.6255 32.63261 130.1077 29.35487 130.5898 24.60651 131.0719 20.01429 131.5540 15.37754 132.0361 11.02230 132.5182 7.231510 133.0004 4.012936 133.4825 1.419998 133.9646 0.3093260 134.4467 1.398842 134.9288 2.147945 135.4109 2.672630 135.8931 2.956783 136.3752 2.907417 136.8573 2.321922 137.3394 1.641838 137.8215 1.072784 138.3036 0.6141050 138.7858 0.2500310 139.2679 1.7067000E-02 139.7500 5.0896000E-02 140.2321 0.2632830 140.7142 0.7559890 141.1963 1.290527 141.6785 1.853554 142.1606 2.397217 142.6427 2.815407 143.1248 2.900566 143.6069 2.243683 144.0890 2.238884 144.5712 3.111366 145.0533 4.346672 145.5354 5.666512 146.0175 6.968056 146.4996 8.263657 146.9817 9.569717 147.4639 10.81258 147.9460 12.19444 148.4281 14.00109 148.9102 15.87659 149.3923 17.31804 149.8744 18.09141 150.3566 18.49100 150.8387 19.19907 151.3208 20.22873 151.8029 21.40820 152.2850 22.63621 152.7671 23.95569 153.2493 25.50687 153.7314 27.44903 154.2135 29.59128 154.6956 31.58215 155.1777 33.37675 155.6598 35.09327 156.1420 36.86088 156.6241 38.68411 157.1062 40.34226 157.5883 41.74960 158.0704 42.90714 158.5525 43.70884 159.0347 44.04382 159.5168 44.25191 159.9989 44.88992 160.4810 46.12645 160.9631 47.38956 161.4452 48.78287 161.9274 50.01691 162.4095 50.78735 162.8916 50.93202 163.3737 50.58282 163.8558 50.14158 164.3379 49.38283 164.8201 48.84465 165.3022 48.68123 165.7843 48.76264 166.2664 48.84704 166.7485 48.75641 167.2306 48.59207 167.7128 49.26665 168.1949 51.01289 168.6770 53.33684 169.1591 56.17894 169.6412 59.53329 170.1233 63.51273 170.6055 68.27126 171.0876 73.80985 171.5697 78.67271 172.0518 82.58633 172.5339 86.23927 173.0160 90.33788 173.4982 94.64194 173.9803 98.00880 174.4624 99.41181 174.9445 98.77785 175.4266 98.06885 175.9087 96.96957 176.3909 95.94422 176.8730 95.43149 177.3551 95.44942 177.8372 95.94498 178.3193 96.92719 178.8014 98.38342 179.2836 100.3025 179.7657 102.9352 180.2478 105.9520 180.7299 108.8695 181.2120 111.5935 181.6941 114.4222 182.1763 117.7647 182.6584 121.3480 183.1405 124.6169 183.6226 127.1938 184.1047 129.2510 184.5868 131.3398 185.0690 133.2614 185.5511 135.5523 186.0332 138.3744 186.5153 141.6736 186.9974 145.3384 187.4795 149.1344 187.9617 153.1345 188.4438 158.2433 188.9259 164.9377 189.4080 172.4397 189.8901 180.5223 190.3722 189.1930 190.8544 198.6910 191.3365 209.5078 191.8186 221.9106 192.3007 231.5925 192.7828 238.5303 193.2649 242.9676 193.7471 244.9041 194.2292 244.3497 194.7113 241.2170 195.1934 235.2684 195.6755 226.1299 196.1576 216.0085 196.6398 203.4629 197.1219 191.3716 197.6040 180.7545 198.0861 171.8497 198.5682 164.6598 199.0503 159.3075 199.5325 156.0725 200.0146 153.9236 200.4967 153.5028 200.9788 153.5722 201.4609 153.5932 201.9430 153.4225 202.4252 152.7299 202.9073 151.1838 203.3894 148.6649 203.8715 145.5542 204.3536 141.7861 204.8357 137.4673 205.3179 132.5411 205.8000 126.9562 206.2821 121.2439 206.7642 115.7846 207.2463 110.5654 207.7284 105.6996 208.2106 101.2034 208.6927 97.07722 209.1748 93.34817 209.6569 90.02368 210.1390 87.02590 210.6211 84.17774 211.1033 81.55576 211.5854 79.52469 212.0675 78.31239 212.5496 77.76662 213.0317 77.66671 213.5138 78.29380 213.9960 78.75890 214.4781 78.30738 214.9602 77.29369 215.4423 76.42733 215.9244 76.03755 216.4065 76.08176 216.8886 76.39635 217.3708 76.92352 217.8529 77.86884 218.3350 79.40640 218.8171 81.35112 219.2992 83.35158 219.7813 85.12834 220.2635 86.76143 220.7456 88.81401 221.2277 91.73354 221.7098 94.54068 222.1919 96.87765 222.6740 98.88289 223.1562 100.8400 223.6383 102.9535 224.1204 105.1937 224.6025 107.1883 225.0846 108.8402 225.5667 110.2960 226.0489 111.6634 226.5310 112.8591 227.0131 113.7770 227.4952 114.3832 227.9773 114.6539 228.4594 114.1637 228.9416 112.4583 229.4237 110.4277 229.9058 108.2279 230.3879 105.8424 230.8700 103.2204 231.3521 100.3107 231.8343 97.11414 232.3164 93.75644 232.7985 90.01287 233.2806 86.36340 233.7627 82.66420 234.2448 79.14636 234.7270 76.25610 235.2091 74.32207 235.6912 73.24483 236.1733 72.11156 236.6554 70.60825 237.1375 69.38071 237.6197 68.76225 238.1018 68.58276 238.5839 68.41512 239.0660 67.97996 239.5481 67.38797 240.0302 67.26265 240.5124 67.86028 240.9945 68.54816 241.4766 69.17725 241.9587 69.72920 242.4408 70.18346 242.9229 70.55499 243.4051 70.79951 243.8872 70.77163 244.3693 70.41927 244.8514 69.88522 245.3335 69.18456 245.8156 68.35280 246.2978 67.51730 246.7799 66.80044 247.2620 66.04655 247.7441 64.89607 248.2262 63.23421 248.7083 61.40440 249.1905 59.54967 249.6726 57.67715 250.1547 55.77168 250.6368 53.84770 251.1189 51.87407 251.6010 49.79174 252.0832 47.56306 252.5653 45.33910 253.0474 43.01620 253.5295 40.70177 254.0116 38.84173 254.4937 37.75259 254.9759 36.97387 255.4580 35.96331 255.9401 34.71527 256.4222 33.44793 256.9043 32.36205 257.3864 31.40471 257.8686 30.27316 258.3507 28.78077 258.8328 27.25061 259.3149 26.00439 259.7970 24.99288 260.2791 23.93038 260.7613 22.55060 261.2434 20.93547 261.7255 19.49025 262.2076 18.25130 262.6897 17.25155 263.1718 16.50053 263.6540 15.95907 264.1361 15.49922 264.6182 15.09241 265.1003 14.71806 265.5824 14.13413 266.0645 13.12968 266.5467 12.25462 267.0288 11.83728 267.5109 11.73956 267.9930 11.65430 268.4751 11.34854 268.9572 10.89858 269.4394 10.65279 269.9215 10.81902 270.4036 10.86565 270.8857 10.48940 271.3678 9.881664 271.8499 9.346458 272.3321 9.051628 272.8142 8.945839 273.2963 8.871418 273.7784 8.769554 274.2605 8.845184 274.7426 9.379723 275.2248 10.02263 275.7069 10.33226 276.1890 10.08480 276.6711 9.462231 277.1532 8.901726 277.6353 8.316330 278.1175 7.984661 278.5996 7.986801 279.0817 8.199692 279.5638 8.556000 280.0459 9.032505 280.5280 9.532291 281.0102 9.853565 281.4923 9.886471 281.9744 9.968777 282.4565 10.11153 282.9386 10.32604 283.4207 10.69465 283.9029 11.21410 284.3850 11.70169 284.8671 11.82214 285.3492 11.30310 285.8313 11.09783 286.3134 11.62009 286.7956 12.13641 287.2777 12.13427 287.7598 11.59155 288.2419 10.89606 288.7240 10.51277 289.2061 10.56556 289.6883 10.49370 290.1704 10.39253 290.6525 10.10070 291.1346 9.457603 291.6167 8.519810 292.0988 7.499496 292.5810 6.581387 293.0631 5.770836 293.5452 5.030609 294.0273 4.485287 294.5094 3.883469 294.9915 3.038410 295.4737 2.063736 295.9558 1.216579 296.4379 0.6965330 296.9200 0.4793320 297.4021 0.2241170 297.8842 0.1931990 298.3664 0.5166400 298.8485 0.6207200 299.3306 0.6094280 299.8127 0.6618690 300.2948 0.8867230 300.7769 1.203896 301.2591 1.278908 301.7412 0.7608180 302.2233 0.4109310 302.7054 0.3426820 303.1875 0.4565930 303.6696 0.7052610 304.1518 1.061161 304.6339 1.401779 305.1160 1.454567 305.5981 0.9385720 306.0802 0.5353390 306.5623 0.2125020 307.0445 2.3975000E-02 307.5266 6.2804997E-02 308.0087 0.3306390 308.4908 0.6913720 308.9729 0.9540710 309.4550 1.090740 309.9372 1.188087 310.4193 1.220123 310.9014 1.243065 311.3835 1.277649 311.8656 1.333282 312.3477 1.418583 312.8299 1.537201 313.3120 1.688145 313.7941 1.904209 314.2762 2.221714 314.7583 2.561199 315.2404 2.974993 315.7226 3.393795 316.2047 3.664082 316.6868 3.659698 317.1689 3.397892 317.6510 3.145834 318.1331 2.810551 318.6153 2.587999 319.0974 2.594347 319.5795 2.726954 320.0616 2.858532 320.5437 2.928226 321.0258 2.908327 321.5080 2.699787 321.9901 1.991392 322.4722 1.482882 322.9543 1.290745 323.4364 1.273787 323.9185 1.338964 324.4007 1.441483 324.8828 1.513924 325.3649 1.423367 325.8470 1.015511 326.3291 0.7374440 326.8112 0.7145820 327.2934 0.7102110 327.7755 0.5351720 328.2576 0.1831440 328.7397 0.1925930 329.2218 0.4067960 329.7039 0.3917160 330.1861 0.5536820 330.6682 1.069479 331.1503 1.569622 331.6324 1.861708 332.1145 1.998739 332.5966 2.149216 333.0788 2.441767 333.5609 2.868736 334.0430 3.298786 334.5251 3.802912 335.0072 4.234184 335.4893 4.468349 335.9715 4.633287 336.4536 4.923220 336.9357 5.438393 337.4178 6.100639 337.8999 6.659130 338.3820 7.006893 338.8642 7.409674 339.3463 7.959583 339.8284 8.531057 340.3105 9.015884 340.7926 9.384260 341.2747 9.667883 341.7568 9.902103 342.2390 10.04250 342.7211 10.24513 343.2032 10.55885 343.6853 10.88455 344.1674 11.23159 344.6495 11.55733 345.1317 11.74566 345.6138 11.66512 346.0959 11.29846 346.5780 10.95667 347.0601 10.43281 347.5422 10.15206 348.0244 10.39326 348.5065 10.94881 348.9886 11.45448 349.4707 11.68714 349.9528 11.70438 350.4349 11.72630 350.9171 11.71459 351.3992 11.77415 351.8813 11.90265 352.3634 12.11118 352.8455 12.44761 353.3276 12.92646 353.8098 13.43311 354.2919 13.75631 354.7740 13.82109 355.2561 13.93054 355.7382 14.08573 356.2203 14.31019 356.7025 14.64906 357.1846 15.09418 357.6667 15.57323 358.1488 16.02041 358.6309 16.42732 359.1130 16.82358 359.5952 17.22169 360.0773 17.63352 360.5594 17.94967 361.0415 18.27407 361.5236 18.84052 362.0057 19.87727 362.4879 21.16985 362.9700 22.08943 363.4521 22.52532 363.9342 22.91959 364.4163 23.21913 364.8984 23.63808 365.3806 24.48726 365.8627 25.90170 366.3448 27.42741 366.8269 28.45343 367.3090 28.93118 367.7911 29.48572 368.2733 30.32471 368.7554 31.24563 369.2375 32.07634 369.7196 32.82125 370.2017 33.62204 370.6838 34.55773 371.1660 35.62571 371.6481 36.85400 372.1302 38.37430 372.6123 39.79609 373.0944 40.78651 373.5765 41.48439 374.0587 42.21125 374.5408 43.06744 375.0229 44.06495 375.5050 45.23203 375.9871 46.58562 376.4692 47.95730 376.9514 49.21041 377.4335 50.42725 377.9156 51.72861 378.3977 53.11859 378.8798 54.64114 379.3619 56.38034 379.8441 58.33316 380.3262 60.32725 380.8083 62.29034 381.2904 64.28708 381.7725 66.45421 382.2546 68.77200 382.7368 71.03613 383.2189 73.16306 383.7010 75.25319 384.1831 77.39711 384.6652 79.60033 385.1473 81.80461 385.6295 83.88290 386.1116 85.94766 386.5937 88.58337 387.0758 92.39527 387.5579 96.19859 388.0400 99.23557 388.5222 101.6731 389.0043 104.0662 389.4864 106.6226 389.9685 109.3199 390.4506 112.1259 390.9327 115.0503 391.4149 118.0745 391.8970 121.2733 392.3791 124.5326 392.8612 127.7622 393.3433 130.9273 393.8254 133.9427 394.3076 136.6541 394.7897 138.9731 395.2718 141.4888 395.7539 144.2995 396.2360 147.2099 396.7181 150.0721 397.2003 152.9261 397.6824 155.9161 398.1645 159.1884 398.6466 162.6091 399.1287 165.6007 399.6108 167.9825 400.0930 170.1052 400.5751 171.9837 401.0572 173.6329 401.5393 175.0427 402.0214 176.2177 402.5035 177.2545 402.9857 178.3331 403.4678 179.6373 403.9499 180.4229 404.4320 180.7186 404.9141 180.5583 405.3962 179.9043 405.8784 178.7993 406.3605 177.3364 406.8426 175.5929 407.3247 173.5568 407.8068 171.2224 408.2889 168.7186 408.7711 165.6889 409.2532 161.8742 409.7353 157.6428 410.2174 153.3953 410.6995 149.2781 411.1816 145.0921 411.6638 140.4412 412.1459 135.2249 412.6280 130.2162 413.1101 125.7733 413.5922 121.3690 414.0743 116.6965 414.5565 111.8132 415.0386 106.9755 415.5207 102.3354 416.0028 97.89619 416.4849 93.69090 416.9670 89.76967 417.4492 85.96324 417.9313 82.29617 418.4134 78.65284 418.8955 74.82700 419.3776 70.64183 419.8597 66.55611 420.3419 62.89477 420.8240 59.66619 421.3061 57.02722 421.7882 55.30251 422.2703 53.83276 422.7524 51.76603 423.2346 49.10828 423.7167 46.61339 424.1988 44.65308 424.6809 42.96512 425.1630 41.14867 425.6451 39.17195 426.1273 37.30957 426.6094 35.78554 427.0915 34.56825 427.5736 33.36896 428.0557 32.04398 428.5378 30.88866 429.0200 30.16746 429.5021 29.69950 429.9842 29.06393 430.4663 28.08305 430.9484 27.06823 431.4305 26.58898 431.9127 27.11300 432.3948 26.98891 432.8769 25.47379 433.3590 23.86778 433.8411 23.20058 434.3232 23.39421 434.8054 23.68191 435.2875 23.48565 435.7696 22.84568 436.2517 22.17014 436.7338 21.33322 437.2159 20.60713 437.6981 19.97716 438.1802 19.50297 438.6623 19.33524 439.1444 19.49767 439.6265 19.71248 440.1086 19.53626 440.5908 18.83437 441.0729 18.18370 441.5550 17.43990 442.0371 16.87821 442.5192 16.70445 443.0013 16.82175 443.4835 16.99900 443.9656 17.12956 444.4477 17.17754 444.9298 16.97844 445.4119 16.38332 445.8940 15.92028 446.3762 15.83774 446.8583 15.91764 447.3404 15.98066 447.8225 15.99119 448.3046 16.05596 448.7867 16.39638 449.2689 16.92554 449.7510 17.09560 450.2331 16.73365 450.7152 16.20145 451.1973 15.71796 451.6794 15.28474 452.1616 14.92685 452.6437 14.93258 453.1258 14.79549 453.6079 13.82478 454.0900 12.16553 454.5721 10.79939 455.0543 10.22776 455.5364 10.07545 456.0185 9.552883 456.5006 8.558081 456.9827 7.672604 457.4648 7.108810 457.9470 6.652719 458.4291 6.104084 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