#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:29:07 +0300 (Thu, 24 May 2018) $ #$Revision: 711 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100019.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_8100019 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 _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 R050153.rod _rod_data_source.block 3500000 _rod_database.code 8100019 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 121.7089 0.0000000E+00 122.1910 1.2733000E-02 122.6731 0.2179680 123.1552 0.8827630 123.6373 1.844173 124.1194 2.961948 124.6016 4.104458 125.0837 5.461842 125.5658 6.812790 126.0479 7.390800 126.5300 7.232048 127.0121 7.060200 127.4943 7.499229 127.9764 8.433659 128.4585 10.58360 128.9406 12.76136 129.4227 14.08759 129.9048 14.60091 130.3869 14.60462 130.8691 14.12149 131.3512 12.99448 131.8333 11.05406 132.3154 8.668884 132.7975 6.328712 133.2796 4.137604 133.7618 2.103119 134.2439 0.1378330 134.7260 1.484360 135.2081 2.273933 135.6902 2.235733 136.1723 1.782532 136.6545 1.146645 137.1366 0.3366850 137.6187 1.032127 138.1008 3.266129 138.5829 5.770798 139.0650 7.223579 139.5472 7.543945 140.0293 7.172722 140.5114 6.180275 140.9935 4.338974 141.4756 2.918465 141.9577 2.055862 142.4399 1.674591 142.9220 1.426285 143.4041 1.250351 143.8862 1.295868 144.3683 1.687683 144.8504 2.485329 145.3326 3.471138 145.8147 4.578537 146.2968 5.829880 146.7789 7.308556 147.2610 9.074615 147.7431 11.02687 148.2253 13.12946 148.7074 15.50337 149.1895 17.85664 149.6716 20.27975 150.1537 22.88420 150.6358 24.64494 151.1180 24.57313 151.6001 24.08002 152.0822 24.63042 152.5643 27.25082 153.0464 29.86633 153.5285 31.91146 154.0107 33.04205 154.4928 34.84253 154.9749 37.92192 155.4570 41.57716 155.9391 44.91682 156.4212 47.88358 156.9034 50.52829 157.3855 52.91864 157.8676 55.11595 158.3497 56.82374 158.8318 58.02661 159.3139 58.72516 159.7961 58.93293 160.2782 58.49899 160.7603 57.70319 161.2424 56.63838 161.7245 55.21872 162.2066 53.76435 162.6888 52.29946 163.1709 50.87033 163.6530 49.58052 164.1351 48.95775 164.6172 48.18362 165.0993 46.63870 165.5815 43.75602 166.0636 40.86177 166.5457 38.46103 167.0278 36.51965 167.5099 34.93938 167.9920 33.42263 168.4742 32.35439 168.9563 32.11545 169.4384 33.07731 169.9205 34.52361 170.4026 35.96130 170.8847 37.45470 171.3669 39.25572 171.8490 41.62053 172.3311 44.34570 172.8132 47.20047 173.2953 50.19670 173.7774 53.23684 174.2596 56.25684 174.7417 59.26756 175.2238 62.24776 175.7059 65.41586 176.1880 68.48956 176.6701 70.94488 177.1523 72.01957 177.6344 72.82409 178.1165 74.75688 178.5986 77.79871 179.0807 81.25529 179.5628 84.44688 180.0450 87.66446 180.5271 91.10306 181.0092 95.11950 181.4913 99.30144 181.9734 103.0811 182.4555 106.4672 182.9377 109.1125 183.4198 110.6687 183.9019 111.2215 184.3840 111.0573 184.8661 110.1914 185.3482 108.7104 185.8304 106.6787 186.3125 104.0609 186.7946 101.2186 187.2767 98.18894 187.7588 95.09866 188.2409 92.84148 188.7231 91.60343 189.2052 91.45021 189.6873 92.64363 190.1694 95.24310 190.6515 98.95492 191.1336 103.6437 191.6158 109.2698 192.0979 115.2359 192.5800 121.7216 193.0621 128.5225 193.5442 134.5788 194.0263 140.1900 194.5085 144.4207 194.9906 145.9510 195.4727 144.7943 195.9548 141.5338 196.4369 135.7609 196.9190 127.6357 197.4012 119.6914 197.8833 111.8185 198.3654 104.3776 198.8475 98.11475 199.3296 92.99671 199.8117 88.98057 200.2939 86.20437 200.7760 84.68288 201.2581 83.65111 201.7402 83.14062 202.2223 83.07710 202.7044 83.62765 203.1866 85.00874 203.6687 85.78203 204.1508 85.10001 204.6329 82.82073 205.1150 80.83492 205.5971 79.48045 206.0793 78.04004 206.5614 74.87304 207.0435 69.60202 207.5256 64.21205 208.0077 59.50368 208.4898 55.49274 208.9720 52.07074 209.4541 49.29260 209.9362 47.04514 210.4183 45.17731 210.9004 43.82938 211.3825 42.48773 211.8647 40.77580 212.3468 38.45427 212.8289 36.84025 213.3110 36.05965 213.7931 35.91619 214.2752 36.04535 214.7574 36.56822 215.2395 37.07170 215.7216 37.29308 216.2037 37.03951 216.6858 37.21616 217.1679 37.85690 217.6500 38.91992 218.1322 40.34163 218.6143 42.26825 219.0964 44.28055 219.5785 46.15961 220.0606 47.88970 220.5427 49.57629 221.0249 51.06750 221.5070 52.58366 221.9891 54.60728 222.4712 57.22021 222.9533 60.22633 223.4354 63.53247 223.9176 67.31804 224.3997 71.05582 224.8818 74.95827 225.3639 78.73275 225.8460 81.75536 226.3281 83.74556 226.8103 85.43363 227.2924 87.13483 227.7745 89.08876 228.2566 90.48507 228.7387 91.30605 229.2208 91.58444 229.7030 91.43899 230.1851 91.12172 230.6672 89.96519 231.1493 87.52381 231.6314 83.11957 232.1135 79.28659 232.5957 76.24491 233.0778 73.66885 233.5599 70.89130 234.0420 67.65885 234.5241 64.63737 235.0062 62.11024 235.4884 60.20375 235.9705 58.47372 236.4526 56.72538 236.9347 55.22162 237.4168 54.50134 237.8989 54.71732 238.3811 55.46960 238.8632 56.71944 239.3453 58.75845 239.8274 60.38589 240.3095 61.35709 240.7916 62.05258 241.2738 63.21828 241.7559 65.11982 242.2380 67.05380 242.7201 68.72859 243.2022 70.00418 243.6843 71.57544 244.1665 73.83501 244.6486 76.17413 245.1307 77.46969 245.6128 77.18454 246.0949 76.76615 246.5770 76.79530 247.0592 77.60545 247.5413 77.48869 248.0234 76.15448 248.5055 74.08698 248.9876 72.09540 249.4697 70.41199 249.9519 68.34907 250.4340 65.64262 250.9161 62.17154 251.3982 58.64838 251.8803 54.99202 252.3624 51.38197 252.8446 48.14203 253.3267 45.33818 253.8088 42.71951 254.2909 40.28426 254.7730 38.09261 255.2551 35.81486 255.7373 33.39331 256.2194 30.83952 256.7015 28.16714 257.1836 25.11214 257.6657 22.55885 258.1478 20.87907 258.6299 20.16360 259.1121 18.98354 259.5942 17.05444 260.0763 14.95607 260.5584 13.25448 261.0405 12.10172 261.5226 10.99934 262.0048 9.802559 262.4869 8.532448 262.9690 7.430885 263.4511 6.589745 263.9332 5.868973 264.4153 5.148239 264.8975 4.421997 265.3796 3.599304 265.8617 2.545380 266.3438 1.331596 266.8259 0.5765760 267.3080 0.4750820 267.7902 0.5452650 268.2723 0.3242490 268.7544 0.3799820 269.2365 0.7096020 269.7186 0.4227140 270.2007 0.3331680 270.6829 0.7029420 271.1650 0.6278530 271.6471 0.4147640 272.1292 0.2543140 272.6113 0.1240620 273.0934 6.6044003E-02 273.5756 7.1456999E-02 274.0577 0.1838720 274.5398 0.6159860 275.0219 1.486858 275.5040 2.317314 275.9861 2.713551 276.4683 2.604607 276.9504 2.691383 277.4325 3.065380 277.9146 3.658169 278.3967 4.302429 278.8788 4.991802 279.3610 5.768089 279.8431 6.663559 280.3252 7.676018 280.8073 8.760777 281.2894 9.925148 281.7715 11.14945 282.2537 12.40371 282.7358 13.69111 283.2179 14.98980 283.7000 16.24004 284.1821 17.45678 284.6642 18.87183 285.1464 20.51340 285.6285 22.31029 286.1106 24.25001 286.5927 26.33300 287.0748 28.23769 287.5569 29.82697 288.0391 31.11737 288.5212 32.19099 289.0033 33.05161 289.4854 33.69864 289.9675 34.16164 290.4496 34.43094 290.9318 34.40519 291.4139 34.04669 291.8960 33.36214 292.3781 32.34716 292.8602 30.97602 293.3423 29.43278 293.8245 27.83540 294.3066 26.19285 294.7887 24.53403 295.2708 22.86018 295.7529 21.20052 296.2350 19.61891 296.7172 18.12331 297.1993 16.71725 297.6814 15.48330 298.1635 14.33222 298.6456 12.99736 299.1277 11.23440 299.6099 9.440788 300.0920 8.399906 300.5741 8.005203 301.0562 7.638081 301.5383 6.679062 302.0204 5.459869 302.5026 4.666660 302.9847 4.542755 303.4668 4.616154 303.9489 4.349689 304.4310 3.818409 304.9131 3.262379 305.3953 2.711555 305.8774 2.266380 306.3595 2.145329 306.8416 2.464073 307.3237 2.763142 307.8058 2.583157 308.2880 2.073936 308.7701 1.576042 309.2522 1.155006 309.7343 0.8725620 310.2164 0.8972780 310.6985 1.289383 311.1807 1.511879 311.6628 0.9694600 312.1449 5.5851001E-02 312.6270 0.6066320 313.1091 0.4979740 313.5912 0.2732850 314.0734 0.3517110 314.5555 0.7463300 315.0376 1.209690 315.5197 1.705418 316.0018 2.174374 316.4839 2.537025 316.9661 2.739979 317.4482 2.868099 317.9303 2.954407 318.4124 2.996561 318.8945 2.983665 319.3766 2.772230 319.8588 2.582706 320.3409 2.586533 320.8230 3.062185 321.3051 3.418457 321.7872 3.455414 322.2693 3.244600 322.7515 3.004457 323.2336 2.671568 323.7157 2.408310 324.1978 2.316523 324.6799 2.548868 325.1620 2.672445 325.6442 2.641006 326.1263 2.463438 326.6084 2.158464 327.0905 1.436905 327.5726 0.8478950 328.0547 0.6336360 328.5369 1.014317 329.0190 1.082138 329.5011 0.6012120 329.9832 9.8403998E-02 330.4653 0.6495880 330.9474 1.013306 331.4296 1.274647 331.9117 1.364292 332.3938 1.260933 332.8759 1.457029 333.3580 2.132286 333.8401 2.940069 334.3223 3.595989 334.8044 4.024876 335.2865 4.466921 335.7686 4.970974 336.2507 5.515495 336.7328 5.943375 337.2150 6.190481 337.6971 6.439980 338.1792 6.788029 338.6613 7.220387 339.1434 7.819214 339.6255 8.673758 340.1077 9.628342 340.5898 10.32025 341.0719 10.67875 341.5540 11.02314 342.0361 11.55217 342.5182 12.28409 343.0003 12.73986 343.4825 12.84772 343.9646 12.84172 344.4467 13.07064 344.9288 13.53402 345.4109 13.99022 345.8930 14.42885 346.3752 14.79221 346.8573 14.77967 347.3394 14.36602 347.8215 13.78596 348.3036 13.19435 348.7857 12.61084 349.2679 12.14097 349.7500 11.84618 350.2321 11.64188 350.7142 11.39978 351.1963 11.12144 351.6784 10.80881 352.1606 10.33949 352.6427 9.859385 353.1248 9.686152 353.6069 9.941635 354.0890 10.30811 354.5711 10.46306 355.0533 10.45073 355.5354 10.39729 356.0175 10.32138 356.4996 10.26557 356.9817 10.25232 357.4638 10.27629 357.9460 10.41540 358.4281 10.79639 358.9102 11.31369 359.3923 11.80769 359.8744 12.23132 360.3565 12.60069 360.8387 12.85260 361.3208 13.00658 361.8029 13.29445 362.2850 13.97080 362.7671 14.74986 363.2492 15.38696 363.7314 15.56591 364.2135 15.90582 364.6956 16.72845 365.1777 17.88439 365.6598 18.90116 366.1419 19.53808 366.6241 20.10885 367.1062 20.75241 367.5883 21.50193 368.0704 22.27954 368.5525 23.09548 369.0346 23.93164 369.5168 24.76571 369.9989 25.44135 370.4810 26.21097 370.9631 27.24517 371.4452 28.60503 371.9273 29.78426 372.4095 30.58045 372.8916 31.30967 373.3737 32.26543 373.8558 33.59779 374.3379 34.87709 374.8200 36.07881 375.3022 37.21283 375.7843 38.25793 376.2664 39.20765 376.7485 40.12611 377.2306 41.03122 377.7127 41.90217 378.1949 42.90980 378.6770 44.01939 379.1591 45.25471 379.6412 46.65117 380.1233 48.25145 380.6054 49.93881 381.0876 51.73144 381.5697 53.58631 382.0518 55.26470 382.5339 56.70475 383.0160 58.09904 383.4981 59.57434 383.9803 61.16634 384.4624 62.95038 384.9445 65.03670 385.4266 67.27390 385.9087 69.45094 386.3908 71.51956 386.8730 73.49819 387.3551 75.31568 387.8372 77.13092 388.3193 79.24555 388.8014 81.77845 389.2835 84.35325 389.7657 86.53802 390.2478 88.48920 390.7299 90.54594 391.2120 93.12495 391.6941 95.74468 392.1762 97.99246 392.6584 99.80704 393.1405 101.3989 393.6226 102.6289 394.1047 103.7899 394.5868 105.1769 395.0689 107.1360 395.5511 109.0842 396.0332 110.6906 396.5153 112.0522 396.9974 113.6947 397.4795 116.2129 397.9616 118.7166 398.4438 120.6878 398.9259 121.6356 399.4080 122.8226 399.8901 124.6451 400.3722 126.7412 400.8543 128.4115 401.3365 129.3111 401.8186 130.2092 402.3007 131.3437 402.7828 132.7686 403.2649 133.9563 403.7470 134.8655 404.2292 135.5841 404.7113 136.1972 405.1934 136.7599 405.6755 137.0757 406.1576 137.1064 406.6397 136.8755 407.1219 136.4935 407.6040 136.0023 408.0861 135.1848 408.5682 133.9142 409.0503 132.2084 409.5324 129.9551 410.0146 127.0771 410.4967 123.8803 410.9788 120.8117 411.4609 117.8629 411.9430 114.7022 412.4251 111.0659 412.9073 107.2185 413.3894 103.6496 413.8715 100.3377 414.3536 96.94923 414.8357 93.08102 415.3178 88.91470 415.8000 84.82036 416.2821 80.77103 416.7642 76.94036 417.2463 73.67384 417.7284 70.75515 418.2105 67.70605 418.6927 63.80285 419.1748 59.96577 419.6569 56.97662 420.1390 54.97770 420.6211 53.01314 421.1032 50.54914 421.5854 47.87325 422.0675 45.29707 422.5496 42.73421 423.0317 40.43190 423.5138 38.51225 423.9959 36.94391 424.4781 35.40386 424.9602 33.92035 425.4423 32.42818 425.9244 30.86357 426.4065 29.06104 426.8886 27.52405 427.3708 26.42847 427.8529 25.51199 428.3350 24.32802 428.8171 22.63360 429.2992 21.12121 429.7813 20.02360 430.2635 19.32926 430.7456 18.46347 431.2277 17.31064 431.7098 16.25209 432.1919 15.70137 432.6740 15.71769 433.1562 15.47271 433.6383 14.79197 434.1204 13.90794 434.6025 13.24350 435.0846 12.79773 435.5667 12.54003 436.0489 12.60373 436.5310 12.84473 437.0131 12.77029 437.4952 12.35451 437.9773 11.87852 438.4594 11.61021 438.9415 11.48371 439.4236 11.35655 439.9058 11.15714 440.3879 10.97586 440.8700 10.94765 441.3521 11.02375 441.8342 11.03079 442.3163 10.76528 442.7985 10.46289 443.2806 10.31055 443.7627 10.35616 444.2448 10.45443 444.7269 10.58448 445.2090 10.71992 445.6912 10.82888 446.1733 10.88913 446.6554 10.93485 447.1375 10.94738 447.6196 10.93454 448.1017 10.99004 448.5839 11.05977 449.0660 11.25080 449.5481 11.65695 450.0302 12.61668 450.5123 13.07306 450.9944 12.80786 451.4766 12.18638 451.9587 11.82360 452.4408 11.85189 452.9229 11.76540 453.4050 11.39786 453.8871 10.78448 454.3693 10.16561 454.8514 9.533329 455.3335 8.921589 455.8156 8.375492 456.2977 7.884113 456.7798 7.335125 457.2620 6.718075 457.7441 6.011631 458.2262 5.084232 458.7083 4.000320 459.1904 3.009827 459.6725 2.275543 460.1547 1.703011 460.6368 1.174740 461.1189 0.6844020 461.6010 0.2482380 462.0831 9.6844003E-02 462.5652 0.4190250 463.0474 0.7736930 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