#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:35:18 +0300 (Thu, 24 May 2018) $ #$Revision: 749 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000253.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_1000253 loop_ _publ_author_name 'Konnert, J. A.' 'Evans, H. T.' _publ_section_title ; The crystal structure of erdite, NaFeS2*2H2O ; _journal_name_full 'American Mineralogist' _journal_page_first 516 _journal_page_last 521 _journal_volume 65 _journal_year 1980 _chemical_compound_source R070139 _chemical_formula_sum 'Fe H2 Na O2 S2' _chemical_name_mineral Erdite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90 _cell_angle_beta 92.17 _cell_angle_gamma 90 _cell_length_a 10.693 _cell_length_b 9.115 _cell_length_c 5.507 _cell_volume 536.364 _exptl_crystal_density_diffrn 2.192 _cod_original_formula_sum 'Na Fe S2 (O2 H2)' _cod_database_code 9000772 _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 R070139.rod _rod_data_source.block 3500000 _rod_database.code 1000253 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 9000772 COD http://www.crystallography.net/cod/9000772.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 113.8890 0.0000000E+00 114.3712 0.2903440 114.8533 2.786102 115.3354 4.832664 115.8175 5.269188 116.2996 3.914169 116.7817 2.743927 117.2639 2.759682 117.7460 3.282234 118.2281 3.521545 118.7102 2.517921 119.1923 1.406067 119.6744 0.9125670 120.1566 1.242912 120.6387 1.571304 121.1208 1.005104 121.6029 5.1247001E-02 122.0850 0.2587890 122.5671 1.420151 123.0493 3.633591 123.5314 4.855850 124.0135 4.675980 124.4956 3.875565 124.9777 2.863335 125.4598 1.778954 125.9420 1.045189 126.4241 1.099693 126.9062 1.716331 127.3883 2.481026 127.8704 3.432335 128.3525 4.338715 128.8347 4.806519 129.3168 4.841103 129.7989 4.692589 130.2810 4.585693 130.7631 4.473724 131.2452 4.078880 131.7274 3.110687 132.2095 1.908928 132.6916 1.668091 133.1737 2.498222 133.6558 3.594711 134.1379 4.140900 134.6201 4.164772 135.1022 4.134941 135.5843 4.169472 136.0664 4.622818 136.5485 5.327263 137.0306 5.515419 137.5128 5.639519 137.9949 5.872475 138.4770 6.254684 138.9591 6.586349 139.4412 7.305237 139.9233 8.069046 140.4055 7.866486 140.8876 6.526108 141.3697 4.961433 141.8518 4.453850 142.3339 5.335022 142.8160 6.215889 143.2982 6.404915 143.7803 5.907883 144.2624 5.631683 144.7445 5.433907 145.2266 5.700470 145.7087 6.394028 146.1909 7.702133 146.6730 8.709824 147.1551 9.202362 147.6372 8.619514 148.1193 7.680389 148.6014 6.255989 149.0836 4.622276 149.5657 3.719330 150.0478 4.320969 150.5299 5.044136 151.0120 5.291161 151.4941 4.515778 151.9763 3.903244 152.4584 3.443825 152.9405 3.151878 153.4226 3.089386 153.9047 3.413109 154.3868 3.867546 154.8690 4.313271 155.3511 5.176903 155.8332 5.559067 156.3153 5.171898 156.7974 4.086411 157.2795 2.886719 157.7617 1.142784 158.2438 0.3757100 158.7259 1.112946 159.2080 0.1917040 159.6901 0.8115840 160.1722 1.485565 160.6544 1.828323 161.1365 1.986290 161.6186 1.904846 162.1007 1.704704 162.5828 1.499725 163.0649 1.525909 163.5471 1.385719 164.0292 0.7057720 164.5113 0.5268860 164.9934 1.480095 165.4755 1.513298 165.9576 1.088303 166.4398 0.7811810 166.9219 0.8379520 167.4040 1.063896 167.8861 1.401535 168.3682 1.860153 168.8503 2.226822 169.3325 2.319069 169.8146 2.231033 170.2967 2.118111 170.7788 2.105598 171.2609 2.061066 171.7430 1.743698 172.2252 1.151962 172.7073 0.6462550 173.1894 0.6871490 173.6715 1.042053 174.1536 1.194916 174.6357 0.4619670 175.1179 0.4318700 175.6000 0.4253230 176.0821 0.7192990 176.5642 1.920235 177.0463 2.084801 177.5284 1.425659 178.0106 0.5996700 178.4927 0.4822080 178.9748 1.410141 179.4569 1.187180 179.9390 0.5644530 180.4211 2.388863 180.9033 2.293411 181.3854 0.6345290 181.8675 0.8798520 182.3496 0.9557190 182.8317 0.1822130 183.3138 6.2599999E-04 183.7960 0.6208650 184.2781 1.675827 184.7602 2.782700 185.2423 3.926125 185.7244 4.883499 186.2065 5.554756 186.6887 5.940895 187.1708 5.956268 187.6529 5.436218 188.1350 4.866974 188.6171 5.164581 189.0992 6.315186 189.5814 7.653664 190.0635 8.872192 190.5456 9.968903 191.0277 10.80383 191.5098 11.36197 191.9919 11.66854 192.4741 11.56741 192.9562 11.02693 193.4383 10.74413 193.9204 11.30020 194.4025 12.64828 194.8846 13.95794 195.3668 15.04559 195.8489 16.14036 196.3310 17.90186 196.8131 20.40798 197.2952 22.97342 197.7773 25.17654 198.2595 26.99930 198.7416 28.64064 199.2237 29.89509 199.7058 31.14300 200.1879 33.50136 200.6700 37.13538 201.1522 41.25806 201.6343 45.44783 202.1164 49.72334 202.5985 53.82171 203.0806 57.44650 203.5627 60.97296 204.0449 65.72337 204.5270 71.98450 205.0091 78.52311 205.4912 84.41042 205.9733 89.48192 206.4554 94.88210 206.9376 100.7580 207.4197 107.0252 207.9018 113.5870 208.3839 120.3593 208.8660 127.6536 209.3481 135.6315 209.8303 144.4009 210.3124 153.4565 210.7945 162.4074 211.2766 171.6335 211.7587 183.2056 212.2408 197.7043 212.7230 213.4066 213.2051 229.5247 213.6872 246.2752 214.1693 262.6709 214.6514 278.0745 215.1335 293.0335 215.6157 309.7011 216.0978 329.4204 216.5799 348.5070 217.0620 365.1223 217.5441 379.5926 218.0262 390.7082 218.5084 398.7717 218.9905 403.4607 219.4726 403.1953 219.9547 397.9748 220.4368 387.8798 220.9189 372.7232 221.4011 351.2273 221.8832 327.5143 222.3653 300.6272 222.8474 271.7081 223.3295 244.3922 223.8116 218.9316 224.2938 195.6581 224.7759 174.8808 225.2580 157.0137 225.7401 140.9975 226.2222 126.6521 226.7043 114.0780 227.1865 103.1267 227.6686 94.18654 228.1507 86.62480 228.6328 80.31038 229.1149 75.70865 229.5970 71.27971 230.0792 66.78432 230.5613 62.40891 231.0434 59.05478 231.5255 56.96001 232.0076 55.55971 232.4897 54.71962 232.9719 54.79465 233.4540 54.56319 233.9361 53.94376 234.4182 52.92467 234.9003 51.55714 235.3824 49.50508 235.8646 47.69937 236.3467 46.64676 236.8288 46.81230 237.3109 46.62599 237.7930 45.94586 238.2751 44.80763 238.7573 43.69006 239.2394 42.86473 239.7215 41.77206 240.2036 40.09709 240.6857 37.44104 241.1678 35.09119 241.6500 33.07628 242.1321 31.36766 242.6142 29.90160 243.0963 28.86319 243.5784 27.80379 244.0605 26.52086 244.5427 24.85384 245.0248 23.32419 245.5069 21.74052 245.9890 20.37016 246.4711 19.91692 246.9532 20.98236 247.4354 21.96463 247.9175 22.10869 248.3996 20.88757 248.8817 20.62367 249.3638 21.84766 249.8459 23.73187 250.3281 24.65971 250.8102 23.98196 251.2923 23.48962 251.7744 23.90511 252.2565 25.55312 252.7386 26.64085 253.2208 26.67676 253.7029 26.51468 254.1850 27.65483 254.6671 30.92563 255.1492 33.87746 255.6313 35.60052 256.1135 35.83437 256.5956 36.53204 257.0777 37.71989 257.5598 39.32874 258.0419 41.34146 258.5240 43.94095 259.0062 46.47134 259.4883 48.74062 259.9704 50.68608 260.4525 52.67390 260.9346 54.55257 261.4167 56.63039 261.8989 59.31709 262.3810 62.77386 262.8631 66.36931 263.3452 69.99887 263.8273 73.70889 264.3094 77.00769 264.7916 79.58124 265.2737 82.33340 265.7558 86.26181 266.2379 91.61818 266.7200 97.29279 267.2021 103.2966 267.6843 109.5298 268.1664 115.1225 268.6485 119.7374 269.1306 124.3925 269.6127 129.9292 270.0948 136.4617 270.5770 143.2152 271.0591 149.9063 271.5412 156.6423 272.0233 164.1846 272.5054 172.5797 272.9875 181.3922 273.4697 190.1695 273.9518 198.9514 274.4339 208.3091 274.9160 218.6011 275.3981 229.3487 275.8802 238.9142 276.3624 246.7408 276.8445 254.8949 277.3266 265.1277 277.8087 277.6632 278.2908 288.9012 278.7729 298.2641 279.2551 306.5065 279.7372 315.1328 280.2193 324.2932 280.7014 333.1734 281.1835 341.7501 281.6656 350.0015 282.1478 356.4572 282.6299 360.8839 283.1120 363.8670 283.5941 366.7726 284.0762 369.7029 284.5583 370.5918 285.0405 367.8832 285.5226 361.9232 286.0047 356.0791 286.4868 350.4526 286.9689 344.4751 287.4510 337.2993 287.9332 328.9920 288.4153 320.2802 288.8974 311.3781 289.3795 302.4099 289.8616 294.3191 290.3438 287.2246 290.8259 279.9240 291.3080 270.5845 291.7901 259.6566 292.2722 249.3617 292.7543 240.9652 293.2365 233.5687 293.7186 225.0353 294.2007 215.4254 294.6828 205.5193 295.1649 196.0294 295.6470 186.8830 296.1292 177.3909 296.6113 167.0284 297.0934 156.7807 297.5755 148.3034 298.0576 141.4524 298.5397 135.0957 299.0219 128.3119 299.5040 121.3270 299.9861 114.7662 300.4682 108.8699 300.9503 103.2058 301.4324 97.02917 301.9146 90.54762 302.3967 84.35500 302.8788 78.76476 303.3609 73.75653 303.8430 69.55782 304.3251 66.37151 304.8073 63.33633 305.2894 59.33797 305.7715 54.83057 306.2536 50.80592 306.7357 48.19873 307.2178 46.14250 307.7000 43.85359 308.1821 41.26611 308.6642 38.46048 309.1463 34.97876 309.6284 31.40894 310.1105 28.62222 310.5927 27.67001 311.0748 27.18500 311.5569 26.25363 312.0390 24.84807 312.5211 23.26746 313.0032 21.62100 313.4854 19.89580 313.9675 18.10065 314.4496 16.00772 314.9317 14.06332 315.4138 12.39325 315.8959 11.02028 316.3781 10.01051 316.8602 9.589752 317.3423 9.443573 317.8244 9.399384 318.3065 9.903366 318.7886 9.815010 319.2708 8.158829 319.7529 5.538170 320.2350 3.645363 320.7171 3.391487 321.1992 3.699944 321.6813 4.162514 322.1635 5.038292 322.6456 5.343285 323.1277 4.406059 323.6098 2.853439 324.0919 1.729279 324.5740 1.682388 325.0562 1.656670 325.5383 1.285103 326.0204 0.4235920 326.5025 0.2609560 326.9846 0.7623600 327.4667 1.048508 327.9489 1.089561 328.4310 0.4856640 328.9131 8.6143002E-02 329.3952 0.1676030 329.8773 0.7503590 330.3594 0.8842700 330.8416 7.0595004E-02 331.3237 0.7729420 331.8058 0.9507450 332.2879 0.1544880 332.7700 0.8688510 333.2521 0.9308010 333.7343 0.4810940 334.2164 0.2031400 334.6985 0.1857150 335.1806 0.2069400 335.6627 0.1050420 336.1448 0.2662960 336.6270 0.2692340 337.1091 0.2690430 337.5912 1.064117 338.0733 1.518822 338.5554 1.535721 339.0375 1.509857 339.5197 1.600731 340.0018 1.814026 340.4839 1.968971 340.9660 2.004173 341.4481 2.106071 341.9302 2.637764 342.4124 3.656731 342.8945 4.419640 343.3766 4.824028 343.8587 4.797600 344.3408 3.666626 344.8229 1.243271 345.3051 0.9607010 345.7872 1.257225 346.2693 6.3262999E-02 346.7514 1.084846 347.2335 1.397606 347.7156 1.224998 348.1978 0.9158550 348.6799 0.4743350 349.1620 3.8795002E-02 349.6441 0.6979830 350.1262 1.393921 350.6083 1.844688 351.0905 1.993416 351.5726 1.997421 352.0547 1.931503 352.5368 1.851440 353.0189 1.926826 353.5010 2.083069 353.9832 2.516182 354.4653 3.724457 354.9474 5.775101 355.4295 7.548813 355.9116 7.949478 356.3937 7.555435 356.8759 7.229141 357.3580 7.140808 357.8401 7.343857 358.3222 8.073868 358.8043 9.233940 359.2864 10.20577 359.7686 10.20938 360.2507 10.12383 360.7328 10.74452 361.2149 12.64288 361.6970 14.60197 362.1791 16.29482 362.6613 17.69542 363.1434 18.74594 363.6255 19.22691 364.1076 19.51132 364.5897 19.68817 365.0718 19.63673 365.5540 19.92554 366.0361 20.82005 366.5182 22.05191 367.0003 23.29921 367.4824 24.42102 367.9645 25.66525 368.4467 27.20281 368.9288 29.03439 369.4109 30.58210 369.8930 31.48011 370.3751 32.38052 370.8572 33.77497 371.3394 36.28590 371.8215 38.20235 372.3036 39.17812 372.7857 39.47708 373.2678 40.02664 373.7499 40.81853 374.2321 41.88078 374.7142 43.26147 375.1963 45.05054 375.6784 46.79520 376.1605 48.44617 376.6426 50.10122 377.1248 51.84936 377.6069 53.71101 378.0890 55.63181 378.5711 57.49515 379.0532 59.37663 379.5353 61.76961 380.0175 64.76386 380.4996 67.93301 380.9817 70.76203 381.4638 73.31942 381.9459 76.41132 382.4280 80.43127 382.9102 84.71651 383.3923 87.62831 383.8744 89.33209 384.3565 91.26074 384.8386 94.67178 385.3207 98.89832 385.8029 102.2578 386.2850 104.4575 386.7671 106.8323 387.2492 111.0788 387.7313 116.5807 388.2134 121.8797 388.6956 126.2444 389.1777 130.0874 389.6598 133.7834 390.1419 137.3216 390.6240 140.7007 391.1061 144.1982 391.5883 147.5601 392.0704 150.4553 392.5525 152.3621 393.0346 154.3509 393.5167 157.1072 393.9988 160.3992 394.4810 163.5445 394.9631 166.6477 395.4452 169.2179 395.9273 171.0049 396.4094 171.9030 396.8915 172.3741 397.3737 172.1192 397.8558 171.5853 398.3379 171.3372 398.8200 172.4884 399.3021 172.8011 399.7842 171.6116 400.2664 168.8938 400.7485 166.1575 401.2306 163.8184 401.7127 161.1608 402.1948 157.7336 402.6769 153.3284 403.1591 148.8077 403.6412 143.9139 404.1233 138.8651 404.6054 134.2000 405.0875 130.0789 405.5696 126.2235 406.0518 122.7459 406.5339 119.6913 407.0160 115.6040 407.4981 110.2558 407.9802 104.6379 408.4623 100.0526 408.9445 96.45775 409.4266 92.63165 409.9087 88.17097 410.3908 83.36206 410.8729 78.84698 411.3550 74.60963 411.8372 70.68546 412.3193 67.13651 412.8014 63.87653 413.2835 60.65160 413.7656 57.37752 414.2477 54.24267 414.7299 51.54604 415.2120 49.15899 415.6941 46.85290 416.1762 44.44492 416.6583 42.07901 417.1404 39.70702 417.6226 37.33470 418.1047 35.55417 418.5868 35.36404 419.0689 35.60033 419.5510 35.14000 420.0331 33.42803 420.5153 31.31821 420.9974 28.85097 421.4795 26.21658 421.9616 23.99796 422.4437 22.43289 422.9258 21.21323 423.4080 20.37582 423.8901 20.18954 424.3722 19.37599 424.8543 16.97858 425.3364 14.32774 425.8185 12.76023 426.3007 13.15287 426.7828 13.33986 427.2649 13.03740 427.7470 12.28512 428.2291 11.26117 428.7112 9.786972 429.1934 8.362083 429.6755 7.224648 430.1576 6.400909 430.6397 5.790245 431.1218 5.451508 431.6039 5.223824 432.0861 4.786423 432.5682 4.114044 433.0503 3.645439 433.5324 3.629929 434.0145 3.913208 434.4966 3.938881 434.9788 3.701912 435.4609 3.397896 435.9430 3.277336 436.4251 3.220436 436.9072 2.824196 437.3893 1.880028 437.8715 0.9250110 438.3536 0.6748580 438.8357 0.9287640 439.3178 1.125931 439.7999 0.8831630 440.2820 0.5099560 440.7642 0.2221220 441.2463 2.8244000E-02 441.7284 5.9379999E-02 442.2105 0.7350080 442.6926 1.505341 443.1747 1.833344 443.6569 1.235046 444.1390 0.5801090 444.6211 2.5276000E-02 445.1032 0.3972700 445.5853 0.5749050 446.0674 0.3047640 446.5496 5.1018000E-02 447.0317 0.3190380 447.5138 0.3793330 447.9959 0.7665560 448.4780 1.730629 448.9601 2.855644 449.4423 3.835518 449.9244 5.007317 450.4065 5.246979 450.8886 3.964165 451.3707 1.654533 451.8528 0.4167180 452.3350 0.4403380 452.8171 0.9579090 453.2992 1.826653 453.7813 3.060097 454.2634 3.375450 454.7455 2.575813 455.2277 1.403435 455.7098 0.7064670 456.1919 0.4618610 456.6740 0.5178380 457.1561 1.052925 457.6382 1.665977 458.1204 1.440765 458.6025 0.5036930 459.0846 0.2188190 459.5667 5.5114999E-02 460.0488 0.8502730 460.5309 1.589867 461.0131 2.206589 461.4952 2.689102 461.9773 2.854561 462.4594 2.939842 462.9415 3.285721 463.4236 4.354134 463.9058 5.241257 464.3879 5.439972 464.8700 5.062851 465.3521 5.027588 465.8342 5.889046 466.3163 6.944252 466.7985 7.776756 467.2806 8.053207 467.7627 8.696449 468.2448 10.12910 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