#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:35 +0300 (Thu, 26 Apr 2018) $ #$Revision: 460 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000027.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_1000027 loop_ _publ_author_name 'Wyckoff, R. W. G.' _publ_section_title ; Second edition. Interscience Publishers, New York, New York ; _journal_name_full 'Crystal Structures' _journal_page_first 290 _journal_page_last 295 _journal_volume 1 _journal_year 1963 _chemical_compound_source R050454 _chemical_formula_sum 'Fe H O2' _chemical_name_mineral Lepidocrocite _space_group_IT_number 63 _symmetry_space_group_name_Hall '-B 2 2b' _symmetry_space_group_name_H-M 'B b m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 12.4 _cell_length_b 3.87 _cell_length_c 3.06 _cell_volume 146.843 _exptl_crystal_density_diffrn 4.019 _cod_original_formula_sum 'Fe O2 H' _cod_database_code 9009154 _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 R050454.rod _rod_data_source.block 3500000 _rod_database.code 1000027 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 9009154 COD http://www.crystallography.net/cod/9009154.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 162.2438 0.0000000E+00 162.7259 2.3990001E-03 163.2081 0.1925760 163.6902 0.1915980 164.1723 0.2875250 164.6544 0.1858290 165.1365 0.1521280 165.6186 0.3169500 166.1008 0.3689350 166.5829 0.2572200 167.0650 0.3680260 167.5471 7.0623003E-02 168.0292 0.1392460 168.5113 0.3572380 168.9935 0.2445650 169.4756 0.3516940 169.9577 0.3741370 170.4398 3.2924999E-02 170.9219 0.3459640 171.4040 0.3546440 171.8862 6.3220002E-02 172.3683 0.3766470 172.8504 0.2723850 173.3325 0.2028260 173.8146 0.2733820 174.2967 0.1967660 174.7789 0.2501510 175.2610 0.2227070 175.7431 0.2046770 176.2252 0.2188350 176.7073 0.2481870 177.1894 0.2342200 177.6716 0.1189470 178.1537 3.5698000E-02 178.6358 1.0200000E-02 179.1179 3.3558000E-02 179.6000 0.1043500 180.0821 0.2419640 180.5643 0.3983320 181.0464 0.4249870 181.5285 0.2626300 182.0106 8.4533997E-02 182.4927 7.2224997E-02 182.9749 0.1926720 183.4570 0.1914530 183.9391 4.5568999E-02 184.4212 0.3874850 184.9033 0.5480910 185.3854 0.4448060 185.8676 0.2897960 186.3497 0.2790850 186.8318 0.4183330 187.3139 0.4975870 187.7960 0.2781680 188.2781 1.7960001E-02 188.7603 3.8729001E-02 189.2424 0.4822340 189.7245 1.042439 190.2066 1.299369 190.6887 1.170044 191.1708 1.037766 191.6530 1.021128 192.1351 1.070728 192.6172 1.166790 193.0993 1.311653 193.5814 1.462116 194.0635 1.509379 194.5457 1.349710 195.0278 1.299714 195.5099 1.507394 195.9920 1.801722 196.4741 2.013601 196.9562 2.065714 197.4384 2.010054 197.9205 1.991493 198.4026 1.983418 198.8847 2.062705 199.3668 2.318078 199.8489 2.631907 200.3311 2.859308 200.8132 2.924323 201.2953 2.881775 201.7774 2.947761 202.2595 3.338225 202.7416 3.600372 203.2238 3.586057 203.7059 3.438601 204.1880 3.368911 204.6701 3.494172 205.1522 3.761478 205.6344 3.933088 206.1165 3.947030 206.5986 3.950645 207.0807 3.927820 207.5628 3.918317 208.0449 4.007912 208.5271 4.256011 209.0092 4.615091 209.4913 4.885618 209.9734 5.067880 210.4555 5.186760 210.9376 5.199531 211.4198 5.147026 211.9019 5.142476 212.3840 5.243112 212.8661 5.432652 213.3482 5.665488 213.8303 6.038786 214.3125 6.310296 214.7946 6.327265 215.2767 6.073114 215.7588 5.746254 216.2409 5.398968 216.7230 5.061890 217.2052 4.736677 217.6873 4.482349 218.1694 4.342131 218.6515 4.376167 219.1336 4.558107 219.6157 4.603706 220.0979 4.292681 220.5800 3.907675 221.0621 3.788241 221.5442 4.010156 222.0263 4.327599 222.5084 4.529175 222.9906 4.613199 223.4727 4.604424 223.9548 4.349627 224.4369 4.101036 224.9190 4.037203 225.4011 4.192131 225.8833 4.511312 226.3654 4.977842 226.8475 5.633060 227.3296 6.226291 227.8117 6.576889 228.2938 6.929421 228.7760 7.451343 229.2581 8.174560 229.7402 8.979244 230.2223 9.692818 230.7044 10.25603 231.1866 10.92413 231.6687 11.92226 232.1508 12.88681 232.6329 13.53699 233.1150 13.84640 233.5971 14.05045 234.0793 14.50645 234.5614 15.39015 235.0435 16.08730 235.5256 16.36389 236.0077 16.63710 236.4898 17.15087 236.9720 17.95252 237.4541 18.95097 237.9362 20.05022 238.4183 21.34929 238.9004 22.48227 239.3825 23.36214 239.8647 24.16791 240.3468 24.94270 240.8289 25.72577 241.3110 26.59889 241.7931 27.70824 242.2752 29.19274 242.7574 30.42591 243.2395 31.33038 243.7216 32.08210 244.2037 32.78043 244.6858 33.44034 245.1679 34.03468 245.6501 34.54039 246.1322 34.96238 246.6143 35.21530 247.0964 35.25585 247.5785 35.18161 248.0606 35.15826 248.5428 35.15173 249.0249 34.87479 249.5070 34.04342 249.9891 32.56316 250.4712 30.85039 250.9533 28.85550 251.4355 26.68258 251.9176 24.27942 252.3997 21.68994 252.8818 19.17332 253.3639 16.95236 253.8460 15.04717 254.3282 13.25876 254.8103 11.58103 255.2924 10.01860 255.7745 8.552588 256.2566 7.195945 256.7387 6.061642 257.2209 5.271362 257.7030 4.806586 258.1851 4.340893 258.6672 3.865835 259.1493 3.400196 259.6314 2.932640 260.1136 2.472572 260.5957 2.088201 261.0778 1.845161 261.5599 1.705010 262.0420 1.521310 262.5241 1.270880 263.0063 1.013129 263.4884 0.7443540 263.9705 0.4706780 264.4526 0.2660940 264.9347 0.2018000 265.4168 0.2103600 265.8990 0.1465210 266.3811 3.7973002E-02 266.8632 0.1952330 267.3453 0.1777530 267.8275 1.2047000E-02 268.3096 8.9920998E-02 268.7917 3.3179000E-02 269.2738 0.1121390 269.7559 0.2688640 270.2380 0.4532310 270.7202 0.5544180 271.2023 0.4163270 271.6844 8.5920997E-02 272.1665 0.1060320 272.6486 8.5870000E-03 273.1307 0.1911190 273.6129 0.3134760 274.0950 0.3586980 274.5771 0.3553310 275.0592 0.3144480 275.5413 0.2380280 276.0234 0.1306520 276.5056 4.5641001E-02 276.9877 0.1999740 277.4698 0.2578990 277.9519 0.2333170 278.4340 0.1979430 278.9161 0.1984630 279.3983 0.2249390 279.8804 0.2208330 280.3625 0.1298750 280.8446 9.6873999E-02 281.3267 0.2393510 281.8088 0.4988900 282.2910 0.7384450 282.7731 0.8422260 283.2552 0.8706610 283.7373 1.056911 284.2194 1.537786 284.7015 1.913847 285.1837 1.934326 285.6658 1.758842 286.1479 1.620903 286.6300 1.632683 287.1121 1.739864 287.5942 1.811827 288.0764 1.810432 288.5585 1.867138 289.0406 2.086458 289.5227 2.360228 290.0048 2.572624 290.4869 2.679970 290.9691 2.728531 291.4512 2.786503 291.9333 2.842182 292.4154 2.946461 292.8975 3.186321 293.3796 3.436005 293.8618 3.603123 294.3439 3.664228 294.8260 3.647141 295.3081 3.566435 295.7902 3.401361 296.2723 3.272131 296.7545 3.224333 297.2366 3.200668 297.7187 3.164719 298.2008 3.115812 298.6829 3.086182 299.1650 3.122349 299.6472 3.234192 300.1293 3.316683 300.6114 3.327532 301.0935 3.338894 301.5756 3.419847 302.0577 3.538937 302.5399 3.592375 303.0220 3.471611 303.5041 3.186478 303.9862 2.946295 304.4683 2.704561 304.9504 2.576218 305.4326 2.713444 305.9147 2.978394 306.3968 3.114685 306.8789 2.941204 307.3610 2.535259 307.8431 2.232876 308.3253 2.090286 308.8074 1.970709 309.2895 1.884157 309.7716 1.778847 310.2537 1.571795 310.7358 1.212706 311.2180 0.7966610 311.7001 0.5475350 312.1822 0.5412370 312.6643 0.5342620 313.1464 0.4851720 313.6285 0.4126030 314.1107 0.3235610 314.5928 0.2211670 315.0749 0.1194500 315.5570 1.9272000E-02 316.0392 0.1113070 316.5213 0.1202580 317.0034 0.1568740 317.4855 0.4453700 317.9676 0.6226540 318.4497 0.6658230 318.9319 0.5908720 319.4140 0.3487890 319.8961 9.6060000E-02 320.3782 0.3510930 320.8603 0.2647960 321.3424 0.1129510 321.8246 3.5618000E-02 322.3067 0.1663110 322.7888 0.2714480 323.2709 0.3482610 323.7530 0.3944970 324.2351 0.3776840 324.7173 0.2269780 325.1994 0.1165030 325.6815 0.1119790 326.1636 0.1750430 326.6457 0.2567920 327.1278 0.3341870 327.6100 0.4015450 328.0921 0.4525150 328.5742 0.5135880 329.0563 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355.5727 5.040869 356.0548 5.252333 356.5370 5.610462 357.0191 6.035416 357.5012 6.529770 357.9833 7.041456 358.4654 7.619271 358.9475 8.155091 359.4297 8.479225 359.9118 8.527596 360.3939 8.604419 360.8760 8.946928 361.3581 9.516653 361.8402 10.15800 362.3224 10.92338 362.8045 11.60221 363.2866 11.87288 363.7687 11.78634 364.2508 11.86733 364.7329 12.48509 365.2151 13.35088 365.6972 13.93736 366.1793 14.15647 366.6614 14.38216 367.1436 14.94063 367.6257 15.73402 368.1078 16.45445 368.5899 17.06841 369.0720 17.59634 369.5541 18.03974 370.0363 18.40472 370.5184 18.71516 371.0005 18.95592 371.4826 19.17267 371.9647 19.49633 372.4468 20.02753 372.9290 20.40533 373.4111 20.38442 373.8932 20.13194 374.3753 19.96609 374.8574 19.97982 375.3395 20.03998 375.8217 19.98618 376.3038 19.80961 376.7859 19.59067 377.2680 19.32865 377.7501 19.02998 378.2322 18.67260 378.7144 18.27741 379.1965 17.90912 379.6786 17.62222 380.1607 17.40265 380.6428 17.10245 381.1249 16.72090 381.6071 16.27716 382.0892 15.65761 382.5713 14.99295 383.0534 14.55955 383.5355 14.48673 384.0176 14.60915 384.4998 14.56949 384.9819 14.25918 385.4640 13.95060 385.9461 13.61746 386.4282 13.31529 386.9103 13.12554 387.3925 13.04095 387.8746 12.94035 388.3567 12.67843 388.8388 12.20597 389.3209 11.88431 389.8030 11.83925 390.2852 11.78820 390.7673 11.63479 391.2494 11.39976 391.7315 11.12484 392.2136 10.82529 392.6957 10.51654 393.1779 10.30907 393.6600 10.39377 394.1421 10.36081 394.6242 10.10286 395.1063 9.764352 395.5884 9.448472 396.0706 9.186942 396.5527 8.985562 397.0348 8.881753 397.5169 8.929348 397.9990 8.827894 398.4811 8.443514 398.9633 8.025804 399.4454 7.606163 399.9275 7.231298 400.4096 6.993753 400.8917 7.006330 401.3738 7.184357 401.8560 7.139066 402.3381 6.730568 402.8202 6.364169 403.3023 6.197701 403.7844 6.106275 404.2665 5.950271 404.7487 5.684597 405.2308 5.427578 405.7129 5.380814 406.1950 5.565390 406.6771 5.588173 407.1592 5.241219 407.6414 4.825712 408.1235 4.566618 408.6056 4.455987 409.0877 4.382620 409.5698 4.330294 410.0519 4.262846 410.5341 4.057394 411.0162 3.659328 411.4983 3.327848 411.9804 3.294523 412.4625 3.425775 412.9446 3.495280 413.4268 3.442982 413.9089 3.327784 414.3910 3.211439 414.8731 3.094808 415.3553 2.960204 415.8374 2.787693 416.3195 2.619066 416.8016 2.538152 417.2837 2.552460 417.7658 2.516210 418.2480 2.304327 418.7301 2.068376 419.2122 2.017273 419.6943 2.164213 420.1764 2.309789 420.6585 2.297334 421.1407 2.134556 421.6228 1.973633 422.1049 1.810691 422.5870 1.651482 423.0691 1.477024 423.5512 1.311311 424.0334 1.206479 424.5155 1.186208 424.9976 1.204555 425.4797 1.176712 425.9618 1.076995 426.4439 0.9786640 426.9261 0.8799480 427.4082 0.7835960 427.8903 0.6786770 428.3724 0.5736780 428.8545 0.5012490 429.3366 0.4915390 429.8188 0.5415590 430.3009 0.5828360 430.7830 0.6465660 431.2651 0.6701760 431.7472 0.6078670 432.2293 0.5018270 432.7115 0.4043550 433.1936 0.3403030 433.6757 0.3203340 434.1578 0.3804160 434.6399 0.5644490 435.1220 0.6735390 435.6042 0.6650990 436.0863 0.5937920 436.5684 0.4456810 437.0505 0.2514770 437.5326 8.9178003E-02 438.0147 7.9410002E-03 438.4969 1.7920000E-03 438.9790 7.0202999E-02 439.4611 0.2559600 439.9432 0.4073720 440.4253 0.4584080 440.9074 0.4453500 441.3896 0.3927920 441.8717 0.3013790 442.3538 0.1965030 442.8359 9.5043004E-02 443.3180 2.5239999E-03 443.8001 8.5872002E-02 444.2823 0.1492590 444.7644 0.2059320 445.2465 0.2948220 445.7286 0.4006980 446.2107 0.4297700 446.6928 0.2820630 447.1750 9.6213996E-02 447.6571 1.0076000E-02 448.1392 2.0938000E-02 448.6213 8.5965000E-02 449.1034 0.2236860 449.5855 0.3639460 450.0677 0.2793180 450.5498 0.1912290 451.0319 0.5083940 451.5140 0.4199500 451.9961 0.1566660 452.4782 7.1300002E-04 452.9604 3.8989999E-03 453.4425 4.3813001E-02 453.9246 1.0906000E-02 454.4067 0.1766270 454.8888 0.2602200 455.3709 0.2216480 455.8531 0.1602950 456.3352 9.9357001E-02 456.8173 4.2665001E-02 457.2994 1.2288000E-02 457.7815 6.6666000E-02 458.2636 0.1115060 458.7458 0.1257400 459.2279 9.1940001E-02 459.7100 6.3074999E-02 460.1921 1.6049000E-02 460.6742 5.9810001E-03 461.1563 4.9702000E-02 461.6385 0.1609630 462.1206 0.2470910 462.6027 0.2430750 463.0848 0.1630550 463.5669 6.5948002E-02 464.0491 9.9069998E-02 464.5312 0.1732190 465.0133 1.8082000E-02 465.4954 0.2050450 465.9775 0.3215890 466.4597 0.2856340 466.9418 0.2341840 467.4239 0.3463740 467.9060 0.5813790 468.3881 0.6467330 468.8702 0.4407130 469.3524 0.1748620 469.8345 2.3971001E-02 470.3166 0.1486840 470.7987 0.1453960 471.2808 0.1215840 471.7629 0.4268340 472.2451 0.5460570 472.7272 0.5137630 473.2093 0.5215910 473.6914 0.6746120 474.1735 0.8637590 474.6556 0.8524190 475.1378 0.5746070 475.6199 0.3555380 476.1020 0.2647350 476.5841 0.2372580 477.0662 0.2031260 477.5483 0.1668850 478.0305 0.2084150 478.5126 0.4102950 478.9947 0.7380520 479.4768 0.8801350 479.9589 0.6451920 480.4410 0.4564620 480.9232 0.3794320 481.4053 0.3679950 481.8874 0.3803030 482.3695 0.4028040 482.8516 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