################################################################################ # $Author: saulius $ # $Date: 2017-04-18 18:01:57 +0300 (Tue, 18 Apr 2017) $ # $Revision: 42 $ # $URL: svn://172.16.1.111/rod/cif/1/00/00/1000000.rod $ ################################################################################ # CIF For ROD # ################################################################################ # ROD_ID (C) 2017 CRISMAT-ENSICAEN. All rights reserved. data_000001 # 1. BIBLIOGRAPHY # Bibliography of the main source. # Data items are taken from the cif_core.dic loop_ _publ_author_name 'El Mendili Y' 'Abdelouas A' 'Bardeau J.F' _publ_section_title ; Insight into the mechanism of carbon steel corrosion under aerobic and anaerobic conditions ; _journal_name_full 'Physical Chemistry and Chemical Physics' _journal_page_first 9197 _journal_page_last 9204 _journal_paper_doi 10.1039/c3cp50853f _journal_volume 15 _journal_year 2013 # 2. ROD DATABASE ENTRY DETAILS _[local]_database_code_ROD 000001 # 3. SAMPLE DETAILS # Specimen and mounting information. # Most data items are taken from the cif_core.dic. # Data items with the _[local] prefix are currently not in the # cif_core.dic, but they will be proposed to the IUCr _chemical_formula_structural 'Fe3 O4' _chemical_formula_sum 'Fe3 O4' _chemical_name_mineral 'Magnetite' _chemical_compound_source 'Corrosion product' _[local]_chemical_compound_color 'Black' _[local]_chemical_compound_state 'Solid' # 3. SPECTRUM APPROVAL loop_ _raman_spectrum_approval.id _raman_spectrum_approval.method _raman_spectrum_approval.method_details _raman_spectrum_approval.flag 1 'X-ray diffraction' ? yes 2 'EDX analysis' ? yes 3 Other 'A very novel method is described here' yes 4 Other 'Another novel method is described here' no # 4. RAMAN THEORY # Assignment of vibration modes loop_ _raman_prediction.id _raman_prediction.method _raman_prediction.method_detais _raman_prediction.active_bands 1 'Factor group approach' ? 'A1g + Eg + 3T2g' 2 Other "An interesting method using this set of parameters" 'A1g + Eg + 3T2g' # 5. INSTRUMENT CHARACTERIZATION ## 5.1 INSTRUMENT DETAILS ## The following item is used to characterize the equipment used ## to record the Raman spectrum _raman_measurement_device.location 'IMMM Maine university' _raman_measurement_device.company 'HORIBA Jobin Yvon' _raman_measurement_device.name 'T64000' _raman_measurement_device.type 'microscope' _raman_measurement_device.type_microscope_system 'confocal' _raman_measurement_device.type_microscope_objective '100\\times ' _raman_measurement_device.laser_type 'Argon-Krypton' _raman_measurement_device.laser_wavelength 514E-9 # in nm _raman_measurement_device.resolution 1 # in cm-1 _raman_measurement_device.power_on_sample 2E-4 # in mW _raman_measurement_device.direction_polarization unoriented _raman_measurement_device.spot_size 0.8 # in μm _raman_measurement_device.diffraction_grating 600 # in lines/mm (mm-1 ?) ## 5.2 INSTRUMENT CALIBRATION DETAILS loop_ _raman_measurement_device_calibration.id _raman_measurement_device_calibration.source _raman_measurement_device_calibration.wavenumber # in cm-1 1 Si 520 2 Diamond 1332 _spectral_structure_refinement_flag 'yes' # 6. COD DATABASE ENTRY DETAILS # 6.1 Access to COD XRD data analysis _cod_database_code 1011032 _chemical_name_systematic 'Iron diiron(III) oxide' _space_group_IT_number 227 _symmetry_cell_setting cubic _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 8.36 _cell_length_b 8.36 _cell_length_c 8.36 # 7. EXPERIMENTAL DETAILS _raman_measurement.environment Air _raman_measurement.environment_details ; The sample was measured in air. ; _raman_measurement.temperature 300 # in K _raman_measurement.pressure 100 # in kPa _raman_measurement.background_subtraction none _raman_measurement.background_subtraction_details ; No background subtraction method was applied. ; _raman_measurement.background_correction none _raman_measurement.background_correction_details ; No background subtraction method was applied. ; _raman_measurement.integration_time 600 # in s _raman_measurement.range_min 91.46 # in cm-1 _raman_measurement.range_max 2258.48 # in cm-1 # 8. EXPERIMENTAL DATA loop_ _raman_spectrum_measurement.id _raman_spectrum_measurement.wavenumber # in cm-1 _raman_spectrum_measurement.intensity # in a.u. ? 1 91.466 2097 2 96.273 2125 3 101.079 2278 4 105.881 2487 5 110.682 2698 6 115.479 2669 7 120.273 2713 8 125.065 2718 9 129.857 2688 10 134.644 2697 11 139.429 2723 12 144.211 2606 13 148.991 2583 14 153.769 2528 15 158.544 2617 16 163.317 2509 17 168.088 2532 18 172.854 2484 19 177.62 2469 20 182.383 2458 21 187.142 2427 22 191.901 2387 23 196.655 2340 24 201.409 2408 25 206.159 2299 26 210.908 2261 27 215.653 2160 28 220.396 2218 29 225.138 2170 30 229.876 2200 31 234.611 2196 32 239.344 2247 33 244.075 2270 34 248.804 2212 35 253.53 2331 36 258.254 2304 37 262.973 2321 38 267.692 2366 39 272.409 2337 40 277.123 2379 41 281.833 2436 42 286.543 2531 43 291.248 2538 44 295.954 2578 45 300.654 2668 46 305.355 2683 47 310.051 2785 48 314.745 2746 49 319.436 2778 50 324.126 2629 51 328.815 2662 52 333.499 2598 53 338.182 2602 54 342.859 2491 55 347.537 2420 56 352.212 2526 57 356.885 2466 58 361.556 2457 59 366.223 2439 60 370.889 2362 61 375.551 2439 62 380.212 2455 63 384.87 2435 64 389.527 2421 65 394.179 2420 66 398.83 2474 67 403.48 2395 68 408.126 2469 69 412.769 2379 70 417.411 2446 71 422.05 2450 72 426.686 2442 73 431.321 2523 74 435.953 2523 75 440.583 2553 76 445.209 2549 77 449.834 2538 78 454.457 2592 79 459.076 2565 80 463.695 2560 81 468.309 2544 82 472.924 2578 83 477.533 2620 84 482.143 2595 85 486.748 2545 86 491.351 2623 87 495.952 2581 88 500.553 2634 89 505.15 2616 90 509.744 2619 91 514.336 2671 92 518.925 2657 93 523.511 2665 94 528.096 2789 95 532.679 2811 96 537.26 2815 97 541.838 2760 98 546.412 2883 99 550.987 2884 100 555.556 2812 101 560.126 2749 102 564.691 2712 103 569.254 2710 104 573.818 2633 105 578.376 2675 106 582.933 2656 107 587.487 2667 108 592.039 2674 109 596.589 2734 110 601.137 2743 111 605.682 2818 112 610.226 2922 113 614.767 3012 114 619.306 3087 115 623.842 3298 116 628.375 3401 117 632.907 3641 118 637.435 3945 119 641.963 4180 120 646.487 4545 121 651.011 4968 122 655.53 5430 123 660.047 5820 124 664.564 6058 125 669.077 6329 126 673.588 6354 127 678.096 6184 128 682.602 5843 129 687.107 5401 130 691.609 4872 131 696.106 4283 132 700.604 3865 133 705.099 3410 134 709.593 3156 135 714.082 2859 136 718.571 2588 137 723.055 2409 138 727.54 2252 139 732.021 2086 140 736.499 1965 141 740.977 1821 142 745.451 1807 143 749.923 1691 144 754.393 1655 145 758.86 1586 146 763.326 1522 147 767.789 1461 148 772.25 1470 149 776.709 1417 150 781.164 1405 151 785.619 1407 152 790.072 1334 153 794.52 1358 154 798.969 1342 155 803.413 1308 156 807.857 1318 157 812.297 1257 158 816.735 1255 159 821.173 1214 160 825.606 1214 161 830.038 1258 162 834.467 1170 163 838.894 1160 164 843.319 1154 165 847.742 1152 166 852.163 1131 167 856.582 1137 168 860.999 1141 169 865.412 1136 170 869.824 1089 171 874.235 1132 172 878.641 1129 173 883.047 1160 174 887.449 1144 175 891.849 1136 176 896.249 1160 177 900.645 1138 178 905.039 1087 179 909.43 1112 180 913.822 1133 181 918.209 1111 182 922.595 1118 183 926.976 1079 184 931.357 1087 185 935.737 1065 186 940.114 1077 187 944.489 1082 188 948.86 1114 189 953.231 1096 190 957.597 1102 191 961.964 1079 192 966.327 1112 193 970.689 1102 194 975.048 1096 195 979.404 1102 196 983.759 1097 197 988.111 1110 198 992.463 1060 199 996.812 1054 200 1001.16 1058 201 1005.5 1056 202 1009.84 1070 203 1014.18 1023 204 1018.52 1061 205 1022.85 1087 206 1027.19 1064 207 1031.52 1029 208 1035.85 1046 209 1040.17 1056 210 1044.5 1023 211 1048.82 1035 212 1053.14 1006 213 1057.46 995 214 1061.77 1009 215 1066.09 984 216 1070.4 982 217 1074.71 1005 218 1079.02 976 219 1083.32 998 220 1087.62 994 221 1091.92 989 222 1096.22 937 223 1100.52 990 224 1104.81 957 225 1109.11 963 226 1113.4 993 227 1117.68 1019 228 1121.97 1031 229 1126.25 1012 230 1130.54 977 231 1134.82 977 232 1139.09 978 233 1143.37 960 234 1147.64 972 235 1151.91 918 236 1156.18 943 237 1160.45 951 238 1164.71 931 239 1168.98 923 240 1173.24 960 241 1177.49 930 242 1181.75 949 243 1186.01 878 244 1190.26 946 245 1194.51 896 246 1198.76 875 247 1203 917 248 1207.24 902 249 1211.49 868 250 1215.73 890 251 1219.96 878 252 1224.2 892 253 1228.43 873 254 1232.66 878 255 1236.89 882 256 1241.12 875 257 1245.34 856 258 1249.57 836 259 1253.79 879 260 1258.01 875 261 1262.22 881 262 1266.44 865 263 1270.65 851 264 1274.86 892 265 1279.07 879 266 1283.27 876 267 1287.48 873 268 1291.68 883 269 1295.88 871 270 1300.08 864 271 1304.28 892 272 1308.47 896 273 1312.66 865 274 1316.85 892 275 1321.04 867 276 1325.22 869 277 1329.41 857 278 1333.59 862 279 1337.77 865 280 1341.94 848 281 1346.12 818 282 1350.29 871 283 1354.46 853 284 1358.63 837 285 1362.8 837 286 1366.96 864 287 1371.13 831 288 1375.29 840 289 1379.45 844 290 1383.61 815 291 1387.76 828 292 1391.91 810 293 1396.06 823 294 1400.21 760 295 1404.36 705 296 1408.5 782 297 1412.65 810 298 1416.79 815 299 1420.93 762 300 1425.06 772 301 1429.2 770 302 1433.33 811 303 1437.46 795 304 1441.59 800 305 1445.71 769 306 1449.84 781 307 1453.96 790 308 1458.08 766 309 1462.2 787 310 1466.32 781 311 1470.43 793 312 1474.54 777 313 1478.65 767 314 1482.76 749 315 1486.87 748 316 1490.97 778 317 1495.08 759 318 1499.18 807 319 1503.27 768 320 1507.37 780 321 1511.47 768 322 1515.56 769 323 1519.65 752 324 1523.74 768 325 1527.82 742 326 1531.91 750 327 1535.99 739 328 1540.07 753 329 1544.15 734 330 1548.23 792 331 1552.3 769 332 1556.37 766 333 1560.44 735 334 1564.51 753 335 1568.58 773 336 1572.64 764 337 1576.71 728 338 1580.77 763 339 1584.82 711 340 1588.88 759 341 1592.94 740 342 1596.99 732 343 1601.04 758 344 1605.09 747 345 1609.14 762 346 1613.18 745 347 1617.22 734 348 1621.27 719 349 1625.31 725 350 1629.34 712 351 1633.38 729 352 1637.41 682 353 1641.44 716 354 1645.47 735 355 1649.5 729 356 1653.52 715 357 1657.55 711 358 1661.57 702 359 1665.59 715 360 1669.61 717 361 1673.62 696 362 1677.64 709 363 1681.65 708 364 1685.66 674 365 1689.67 687 366 1693.67 698 367 1697.68 659 368 1701.68 702 369 1705.68 688 370 1709.68 697 371 1713.67 692 372 1717.67 680 373 1721.66 722 374 1725.65 697 375 1729.64 704 376 1733.63 699 377 1737.61 694 378 1741.59 711 379 1745.58 694 380 1749.56 684 381 1753.53 697 382 1757.51 684 383 1761.48 697 384 1765.45 702 385 1769.42 706 386 1773.39 711 387 1777.36 691 388 1781.32 684 389 1785.28 704 390 1789.24 707 391 1793.2 695 392 1797.16 678 393 1801.11 693 394 1805.06 686 395 1809.01 700 396 1812.96 690 397 1816.91 680 398 1820.85 652 399 1824.8 653 400 1828.74 663 401 1832.68 684 402 1836.61 660 403 1840.55 703 404 1844.48 657 405 1848.41 720 406 1852.34 683 407 1856.27 710 408 1860.2 685 409 1864.12 658 410 1868.04 685 411 1871.97 692 412 1875.88 647 413 1879.8 671 414 1883.72 652 415 1887.63 665 416 1891.54 670 417 1895.45 658 418 1899.36 661 419 1903.26 670 420 1907.16 682 421 1911.07 684 422 1914.97 660 423 1918.86 670 424 1922.76 686 425 1926.65 664 426 1930.55 660 427 1934.44 671 428 1938.32 649 429 1942.21 672 430 1946.1 676 431 1949.98 639 432 1953.86 655 433 1957.74 670 434 1961.62 664 435 1965.5 662 436 1969.37 666 437 1973.24 634 438 1977.11 651 439 1980.98 673 440 1984.85 664 441 1988.71 658 442 1992.57 672 443 1996.44 671 444 2000.3 642 445 2004.15 654 446 2008.01 668 447 2011.86 662 448 2015.71 646 449 2019.56 620 450 2023.41 620 451 2027.26 640 452 2031.1 659 453 2034.94 663 454 2038.79 660 455 2042.63 676 456 2046.46 660 457 2050.3 655 458 2054.13 628 459 2057.96 659 460 2061.79 641 461 2065.62 632 462 2069.45 647 463 2073.27 676 464 2077.09 658 465 2080.91 655 466 2084.74 649 467 2088.55 658 468 2092.37 661 469 2096.18 688 470 2099.99 681 471 2103.8 663 472 2107.61 667 473 2111.42 677 474 2115.22 643 475 2119.03 658 476 2122.83 667 477 2126.63 664 478 2130.42 697 479 2134.22 662 480 2138.01 677 481 2141.81 674 482 2145.6 688 483 2149.39 663 484 2153.17 673 485 2156.96 639 486 2160.74 689 487 2164.52 687 488 2168.3 686 489 2172.08 661 490 2175.85 693 491 2179.63 669 492 2183.4 695 493 2187.17 683 494 2190.94 674 495 2194.71 696 496 2198.47 705 497 2202.24 691 498 2206 666 499 2209.76 682 500 2213.52 684 501 2217.28 711 502 2221.03 695 503 2224.78 663 504 2228.53 665 505 2232.28 675 506 2236.03 700 507 2239.78 699 508 2243.52 713 509 2247.27 725 510 2251.01 710 511 2254.75 723 512 2258.48 695