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###                             CIF For ROD                                ###
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#1. ROD_ID (C) 2017 CRISMAT-ENSICAEN.  All rights reserved.
data_000001
_[local]_database_code_ROD          000001

# 2. SAMPLE DETAILS
# Specimen and mounting information
_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. BIBLIOGRAPHY FROM MULTIPLE SOURCES
## Bibliography of the main source
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
# This following item is used to approve the spectrum
# _raman_spectrum_approval_type data item could have fixed number of values,
# e. g. 'X-ray diffraction', 'EDX analysis', 'Novel method 3', ...
loop_
_raman_spectrum_approval.id
_raman_spectrum_approval.method
_raman_spectrum_approval.flag
1 'X-ray diffraction' yes
2 'EDX analysis' yes
# 4. RAMAN THEORY
# Assignment of vibration modes
loop_
_raman_prediction.id
_raman_prediction.method
_raman_prediction.active_bands
1 'Factor group approach' 'A1g + Eg + 3T2g'
# 5. INSTRUMENT CHARACTERIZATION   
# This following item is used to identify the equipment used to record the
_spectral_type 'Raman'
_spectral_measurement_device_location  'IMMM Maine university'
_spectral_measurement_device_company  'HORIBA Jobin Yvon'
_spectral_measurement_device_name      'T64000'
_spectral_measurement_device_type      'microscope'
_spectral_measurement_device_type_microscope_system 'confocal'
_spectral_measurement_device_type_microscope_objective '100\\times '
_spectral_measurement_device_laser_type 'Argon-Krypton'
_spectral_measurement_device_laser_wavelength '514E-9'
_spectral_measurement_device_resolution '1'
_spectral_measurement_device_power_on_sample '2E-4'
loop_
_spectral_measurement_device_calibration_source_id
_spectral_measurement_device_calibration_source
_spectral_measurement_device_calibration_wavenumber_source
1 Si 520
2 Diamond 1332
_spectral_measurement_device_direction_polarization 'unoriented'
_spectral_measurement_device_spot_size '0.8'
_spectral_measurement_device_diffraction_grating '600'
# 6. COD database
# Acces to COD XRD data analysis
loop_
_spectral_structure_refinement_flag 'yes'
_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 DATA
_spectral_measurement_ambient_environment    		air
_spectral_measurement_ambient_temperature    		300         # Kelvin
_spectral_measurement_ambient_pressure       		100         # in kPa
_spectral_measurement_background_subtraction 		'no'
_spectral_measurement_background_correction  		'no'
_spectral_measurement_integration_time       		'600'
_spectral_measurement_range_min              		'91.46'
_spectral_measurement_range_max              		'2258.48'
loop_
_raman_measurement_wavenumber
_raman_measurement_intensity
91.466 2097
96.273 2125
101.079 2278
105.881 2487
110.682 2698
115.479 2669
120.273 2713
125.065 2718
129.857 2688
134.644 2697
139.429 2723
144.211 2606
148.991 2583
153.769 2528
158.544 2617
163.317 2509
168.088 2532
172.854 2484
177.62 2469
182.383 2458
187.142 2427
191.901 2387
196.655 2340
201.409 2408
206.159 2299
210.908 2261
215.653 2160
220.396 2218
225.138 2170
229.876 2200
234.611 2196
239.344 2247
244.075 2270
248.804 2212
253.53 2331
258.254 2304
262.973 2321
267.692 2366
272.409 2337
277.123 2379
281.833 2436
286.543 2531
291.248 2538
295.954 2578
300.654 2668
305.355 2683
310.051 2785
314.745 2746
319.436 2778
324.126 2629
328.815 2662
333.499 2598
338.182 2602
342.859 2491
347.537 2420
352.212 2526
356.885 2466
361.556 2457
366.223 2439
370.889 2362
375.551 2439
380.212 2455
384.87 2435
389.527 2421
394.179 2420
398.83 2474
403.48 2395
408.126 2469
412.769 2379
417.411 2446
422.05 2450
426.686 2442
431.321 2523
435.953 2523
440.583 2553
445.209 2549
449.834 2538
454.457 2592
459.076 2565
463.695 2560
468.309 2544
472.924 2578
477.533 2620
482.143 2595
486.748 2545
491.351 2623
495.952 2581
500.553 2634
505.15 2616
509.744 2619
514.336 2671
518.925 2657
523.511 2665
528.096 2789
532.679 2811
537.26 2815
541.838 2760
546.412 2883
550.987 2884
555.556 2812
560.126 2749
564.691 2712
569.254 2710
573.818 2633
578.376 2675
582.933 2656
587.487 2667
592.039 2674
596.589 2734
601.137 2743
605.682 2818
610.226 2922
614.767 3012
619.306 3087
623.842 3298
628.375 3401
632.907 3641
637.435 3945
641.963 4180
646.487 4545
651.011 4968
655.53 5430
660.047 5820
664.564 6058
669.077 6329
673.588 6354
678.096 6184
682.602 5843
687.107 5401
691.609 4872
696.106 4283
700.604 3865
705.099 3410
709.593 3156
714.082 2859
718.571 2588
723.055 2409
727.54 2252
732.021 2086
736.499 1965
740.977 1821
745.451 1807
749.923 1691
754.393 1655
758.86 1586
763.326 1522
767.789 1461
772.25 1470
776.709 1417
781.164 1405
785.619 1407
790.072 1334
794.52 1358
798.969 1342
803.413 1308
807.857 1318
812.297 1257
816.735 1255
821.173 1214
825.606 1214
830.038 1258
834.467 1170
838.894 1160
843.319 1154
847.742 1152
852.163 1131
856.582 1137
860.999 1141
865.412 1136
869.824 1089
874.235 1132
878.641 1129
883.047 1160
887.449 1144
891.849 1136
896.249 1160
900.645 1138
905.039 1087
909.43 1112
913.822 1133
918.209 1111
922.595 1118
926.976 1079
931.357 1087
935.737 1065
940.114 1077
944.489 1082
948.86 1114
953.231 1096
957.597 1102
961.964 1079
966.327 1112
970.689 1102
975.048 1096
979.404 1102
983.759 1097
988.111 1110
992.463 1060
996.812 1054
1001.16 1058
1005.5 1056
1009.84 1070
1014.18 1023
1018.52 1061
1022.85 1087
1027.19 1064
1031.52 1029
1035.85 1046
1040.17 1056
1044.5 1023
1048.82 1035
1053.14 1006
1057.46 995
1061.77 1009
1066.09 984
1070.4 982
1074.71 1005
1079.02 976
1083.32 998
1087.62 994
1091.92 989
1096.22 937
1100.52 990
1104.81 957
1109.11 963
1113.4 993
1117.68 1019
1121.97 1031
1126.25 1012
1130.54 977
1134.82 977
1139.09 978
1143.37 960
1147.64 972
1151.91 918
1156.18 943
1160.45 951
1164.71 931
1168.98 923
1173.24 960
1177.49 930
1181.75 949
1186.01 878
1190.26 946
1194.51 896
1198.76 875
1203 917
1207.24 902
1211.49 868
1215.73 890
1219.96 878
1224.2 892
1228.43 873
1232.66 878
1236.89 882
1241.12 875
1245.34 856
1249.57 836
1253.79 879
1258.01 875
1262.22 881
1266.44 865
1270.65 851
1274.86 892
1279.07 879
1283.27 876
1287.48 873
1291.68 883
1295.88 871
1300.08 864
1304.28 892
1308.47 896
1312.66 865
1316.85 892
1321.04 867
1325.22 869
1329.41 857
1333.59 862
1337.77 865
1341.94 848
1346.12 818
1350.29 871
1354.46 853
1358.63 837
1362.8 837
1366.96 864
1371.13 831
1375.29 840
1379.45 844
1383.61 815
1387.76 828
1391.91 810
1396.06 823
1400.21 760
1404.36 705
1408.5 782
1412.65 810
1416.79 815
1420.93 762
1425.06 772
1429.2 770
1433.33 811
1437.46 795
1441.59 800
1445.71 769
1449.84 781
1453.96 790
1458.08 766
1462.2 787
1466.32 781
1470.43 793
1474.54 777
1478.65 767
1482.76 749
1486.87 748
1490.97 778
1495.08 759
1499.18 807
1503.27 768
1507.37 780
1511.47 768
1515.56 769
1519.65 752
1523.74 768
1527.82 742
1531.91 750
1535.99 739
1540.07 753
1544.15 734
1548.23 792
1552.3 769
1556.37 766
1560.44 735
1564.51 753
1568.58 773
1572.64 764
1576.71 728
1580.77 763
1584.82 711
1588.88 759
1592.94 740
1596.99 732
1601.04 758
1605.09 747
1609.14 762
1613.18 745
1617.22 734
1621.27 719
1625.31 725
1629.34 712
1633.38 729
1637.41 682
1641.44 716
1645.47 735
1649.5 729
1653.52 715
1657.55 711
1661.57 702
1665.59 715
1669.61 717
1673.62 696
1677.64 709
1681.65 708
1685.66 674
1689.67 687
1693.67 698
1697.68 659
1701.68 702
1705.68 688
1709.68 697
1713.67 692
1717.67 680
1721.66 722
1725.65 697
1729.64 704
1733.63 699
1737.61 694
1741.59 711
1745.58 694
1749.56 684
1753.53 697
1757.51 684
1761.48 697
1765.45 702
1769.42 706
1773.39 711
1777.36 691
1781.32 684
1785.28 704
1789.24 707
1793.2 695
1797.16 678
1801.11 693
1805.06 686
1809.01 700
1812.96 690
1816.91 680
1820.85 652
1824.8 653
1828.74 663
1832.68 684
1836.61 660
1840.55 703
1844.48 657
1848.41 720
1852.34 683
1856.27 710
1860.2 685
1864.12 658
1868.04 685
1871.97 692
1875.88 647
1879.8 671
1883.72 652
1887.63 665
1891.54 670
1895.45 658
1899.36 661
1903.26 670
1907.16 682
1911.07 684
1914.97 660
1918.86 670
1922.76 686
1926.65 664
1930.55 660
1934.44 671
1938.32 649
1942.21 672
1946.1 676
1949.98 639
1953.86 655
1957.74 670
1961.62 664
1965.5 662
1969.37 666
1973.24 634
1977.11 651
1980.98 673
1984.85 664
1988.71 658
1992.57 672
1996.44 671
2000.3 642
2004.15 654
2008.01 668
2011.86 662
2015.71 646
2019.56 620
2023.41 620
2027.26 640
2031.1 659
2034.94 663
2038.79 660
2042.63 676
2046.46 660
2050.3 655
2054.13 628
2057.96 659
2061.79 641
2065.62 632
2069.45 647
2073.27 676
2077.09 658
2080.91 655
2084.74 649
2088.55 658
2092.37 661
2096.18 688
2099.99 681
2103.8 663
2107.61 667
2111.42 677
2115.22 643
2119.03 658
2122.83 667
2126.63 664
2130.42 697
2134.22 662
2138.01 677
2141.81 674
2145.6 688
2149.39 663
2153.17 673
2156.96 639
2160.74 689
2164.52 687
2168.3 686
2172.08 661
2175.85 693
2179.63 669
2183.4 695
2187.17 683
2190.94 674
2194.71 696
2198.47 705
2202.24 691
2206 666
2209.76 682
2213.52 684
2217.28 711
2221.03 695
2224.78 663
2228.53 665
2232.28 675
2236.03 700
2239.78 699
2243.52 713
2247.27 725
2251.01 710
2254.75 723
2258.48 695