#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:21:01 +0300 (Thu, 24 May 2018) $ #$Revision: 663 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000190.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_1000190 loop_ _publ_author_name 'Yakubovich, O. V.' 'Simonov, M. A.' 'Matvienko, E. N.' 'Belov, N. V.' _publ_section_title ; The crystal structure of the synthetic finite Fe-term of the series triplite - zwieselite Fe2(PO4)F ; _journal_name_full 'Doklady Akademii Nauk SSSR' _journal_page_first 576 _journal_page_last 579 _journal_volume 238 _journal_year 1978 _chemical_compound_source R050279 _chemical_formula_sum 'F Fe2 O4 P' _chemical_name_mineral Zwieselite _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2a' _symmetry_space_group_name_H-M 'I 1 1 2/a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 107.72 _cell_length_a 11.999 _cell_length_b 9.890 _cell_length_c 6.489 _cell_volume 733.516 _exptl_crystal_density_diffrn 4.087 _cod_original_formula_sum 'Fe2 P O4 F' _cod_database_code 9009539 _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 R050279.rod _rod_data_source.block 3500000 _rod_database.code 1000190 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 9009539 COD http://www.crystallography.net/cod/9009539.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 135.9318 0.0000000E+00 136.4139 0.1028750 136.8960 0.8582460 137.3782 2.148956 137.8603 3.623871 138.3424 4.862335 138.8245 5.485535 139.3066 5.371674 139.7887 5.427155 140.2709 5.776123 140.7530 6.289124 141.2351 6.522522 141.7172 6.371948 142.1993 6.150391 142.6814 6.020752 143.1636 5.904968 143.6457 6.046234 144.1278 6.510895 144.6099 7.254730 145.0920 7.956635 145.5741 8.428253 146.0563 9.034332 146.5384 10.05057 147.0205 11.63483 147.5026 13.37006 147.9847 15.48456 148.4668 18.03342 148.9490 19.50934 149.4311 19.00027 149.9132 17.98514 150.3953 17.83606 150.8774 19.36774 151.3595 20.87350 151.8417 22.14490 152.3238 23.22012 152.8059 23.92972 153.2880 24.03085 153.7701 23.86649 154.2522 23.78400 154.7344 23.87167 155.2165 23.95444 155.6986 24.03973 156.1807 24.19751 156.6628 24.06128 157.1449 22.98239 157.6271 21.70837 158.1092 21.25058 158.5913 23.38675 159.0734 25.13223 159.5555 24.95578 160.0376 21.76819 160.5198 19.32724 161.0019 19.38647 161.4840 20.86490 161.9661 21.90048 162.4482 21.37811 162.9303 20.57462 163.4125 20.26508 163.8946 20.83630 164.3767 21.31033 164.8588 20.92752 165.3409 20.09189 165.8230 19.75485 166.3052 20.74756 166.7873 22.17795 167.2694 23.34576 167.7515 23.96060 168.2336 24.54065 168.7157 25.69684 169.1978 27.30823 169.6800 28.33334 170.1621 28.36365 170.6442 28.18808 171.1263 28.43311 171.6084 29.31540 172.0905 30.22327 172.5727 30.52921 173.0548 30.45877 173.5369 30.44757 174.0190 31.11438 174.5011 31.88770 174.9832 31.93631 175.4654 30.76810 175.9475 29.08969 176.4296 27.32297 176.9117 25.53311 177.3938 24.33722 177.8759 24.80072 178.3581 26.13623 178.8402 26.82529 179.3223 26.11270 179.8044 24.85254 180.2865 24.13812 180.7686 23.83771 181.2508 23.77319 181.7329 23.16479 182.2150 22.34109 182.6971 22.03436 183.1792 22.15646 183.6613 22.41147 184.1435 21.70026 184.6256 19.98547 185.1077 18.11331 185.5898 16.72375 186.0719 15.80502 186.5540 15.21558 187.0362 15.16431 187.5183 15.35580 188.0004 14.87369 188.4825 13.64694 188.9646 12.33817 189.4467 11.80313 189.9289 11.93399 190.4110 11.80768 190.8931 10.86670 191.3752 9.410522 191.8573 8.793060 192.3394 9.154633 192.8216 9.639984 193.3037 8.992371 193.7858 7.224579 194.2679 5.934662 194.7500 6.018616 195.2321 7.163025 195.7143 7.280182 196.1964 6.190857 196.6785 4.623199 197.1606 3.403198 197.6427 2.516907 198.1248 1.924286 198.6070 1.733429 199.0891 1.901459 199.5712 1.765991 200.0533 1.282288 200.5354 0.6065370 201.0175 0.1610720 201.4997 1.088684 201.9818 1.640472 202.4639 1.449982 202.9460 0.5125120 203.4281 6.8878002E-02 203.9102 0.2135930 204.3924 0.6687010 204.8745 1.085541 205.3566 1.477905 205.8387 1.758209 206.3208 1.888733 206.8029 1.868408 207.2851 1.746826 207.7672 1.544861 208.2493 1.211151 208.7314 0.6035460 209.2135 0.3834840 209.6956 1.289734 210.1778 1.992035 210.6599 2.510223 211.1420 2.616180 211.6241 2.152832 212.1062 1.457947 212.5883 1.074554 213.0705 1.098724 213.5526 1.153595 214.0347 1.046234 214.5168 0.6936950 214.9989 0.7780150 215.4810 1.514404 215.9632 2.473969 216.4453 2.903351 216.9274 2.562378 217.4095 2.266327 217.8916 2.338989 218.3737 2.874908 218.8559 3.220856 219.3380 3.374664 219.8201 3.341095 220.3022 3.082031 220.7843 2.471954 221.2664 1.924103 221.7486 1.623352 222.2307 1.670380 222.7128 1.447113 223.1949 0.7814030 223.6770 5.7069999E-03 224.1591 0.3468930 224.6413 7.1533002E-02 225.1234 0.3242490 225.6055 3.5918999E-02 226.0876 0.9775390 226.5697 1.553650 227.0518 1.433563 227.5340 1.077454 228.0161 1.277008 228.4982 2.620544 228.9803 3.455536 229.4624 3.126587 229.9445 1.297180 230.4267 6.0608000E-02 230.9088 0.3399960 231.3909 0.3490910 231.8730 0.5997920 232.3551 1.225708 232.8372 1.859955 233.3194 2.406891 233.8015 2.864105 234.2836 3.276581 234.7657 3.662811 235.2478 3.993561 235.7299 4.187744 236.2121 4.000763 236.6942 4.111755 237.1763 4.769379 237.6584 6.068359 238.1405 7.252228 238.6226 8.396240 239.1048 9.342957 239.5869 9.825226 240.0690 9.422485 240.5511 9.313690 241.0332 9.936096 241.5153 11.43591 241.9975 12.30994 242.4796 12.15323 242.9617 11.71851 243.4438 11.84338 243.9259 12.70251 244.4080 13.82837 244.8902 15.31488 245.3723 17.23367 245.8544 18.36606 246.3365 18.36331 246.8186 17.91061 247.3007 17.66052 247.7829 17.64127 248.2650 17.77420 248.7471 18.08734 249.2292 18.58701 249.7113 19.00870 250.1934 19.28955 250.6756 19.55914 251.1577 19.95407 251.6398 20.57431 252.1219 21.11652 252.6040 21.58151 253.0861 21.95621 253.5683 21.98865 254.0504 21.52325 254.5325 20.90179 255.0146 20.35361 255.4967 19.75513 255.9788 19.54172 256.4609 19.99286 256.9431 20.97131 257.4252 21.29218 257.9073 20.69476 258.3894 19.80826 258.8715 19.02713 259.3536 18.23880 259.8358 17.69989 260.3179 17.49838 260.8000 17.65875 261.2821 18.12482 261.7642 19.17599 262.2463 19.97473 262.7285 19.88220 263.2106 18.51736 263.6927 17.50970 264.1748 17.09717 264.6569 17.13754 265.1390 17.08398 265.6212 16.91068 266.1033 16.72498 266.5854 16.58438 267.0675 16.48965 267.5496 16.46121 268.0317 16.53217 268.5139 16.65335 268.9960 16.59964 269.4781 16.17242 269.9602 16.09921 270.4423 16.92471 270.9244 18.92395 271.4066 20.38141 271.8887 21.16937 272.3708 21.49130 272.8529 21.70255 273.3350 21.78128 273.8171 21.82236 274.2993 21.86142 274.7814 21.89798 275.2635 21.90311 275.7456 21.82706 276.2277 21.79196 276.7098 22.10025 277.1920 22.85590 277.6741 23.36014 278.1562 23.21350 278.6383 22.41788 279.1204 22.12213 279.6025 22.50613 280.0847 22.95602 280.5668 22.51913 281.0489 21.08853 281.5310 19.82916 282.0131 19.20285 282.4952 19.17764 282.9774 19.09641 283.4595 18.92969 283.9416 18.63629 284.4237 18.24652 284.9058 17.80841 285.3879 17.32458 285.8701 16.70660 286.3522 15.94388 286.8343 15.39963 287.3164 15.20380 287.7985 14.95703 288.2806 14.02316 288.7628 12.42990 289.2449 10.94446 289.7270 9.546570 290.2091 8.544067 290.6912 9.088776 291.1733 11.18787 291.6555 13.09137 292.1376 13.18851 292.6197 11.86737 293.1018 10.93140 293.5839 10.74756 294.0660 10.97232 294.5482 11.01324 295.0303 10.87973 295.5124 10.88809 295.9945 11.45715 296.4766 12.35724 296.9587 12.90573 297.4409 13.01025 297.9230 12.84396 298.4051 12.52875 298.8872 12.16776 299.3693 11.90860 299.8514 11.88110 300.3336 12.01630 300.8157 12.21582 301.2978 12.47958 301.7799 12.75781 302.2620 12.95123 302.7441 13.12061 303.2263 13.44830 303.7084 13.99640 304.1905 14.68179 304.6726 15.54990 305.1547 16.61090 305.6368 17.41360 306.1190 17.17529 306.6011 16.42950 307.0832 16.12115 307.5653 16.93491 308.0474 18.07147 308.5295 19.07144 309.0117 19.92389 309.4938 20.18912 309.9759 19.06009 310.4580 17.36545 310.9401 16.12567 311.4222 15.73907 311.9044 15.71338 312.3865 15.89133 312.8686 16.21286 313.3507 16.45520 313.8328 16.31302 314.3149 16.13101 314.7971 16.23706 315.2792 16.86313 315.7613 17.42371 316.2434 17.61185 316.7255 17.52023 317.2076 17.36768 317.6898 17.22610 318.1719 17.00415 318.6540 16.65128 319.1361 16.10980 319.6182 15.68121 320.1003 15.98712 320.5825 16.34674 321.0646 15.82364 321.5467 12.66965 322.0288 9.934723 322.5109 8.965454 322.9930 10.05151 323.4752 10.99759 323.9573 11.29443 324.4394 11.29248 324.9215 11.30701 325.4036 11.70581 325.8857 11.78290 326.3679 11.25000 326.8500 10.13464 327.3321 9.172760 327.8142 8.185394 328.2963 7.513184 328.7784 7.363403 329.2606 8.785858 329.7427 9.437653 330.2248 8.695648 330.7069 7.020721 331.1890 6.253540 331.6711 7.261566 332.1533 8.242279 332.6354 8.432617 333.1175 7.477020 333.5996 6.466156 334.0817 5.041473 334.5638 3.715912 335.0460 3.619415 335.5281 5.688629 336.0102 7.233368 336.4923 7.163574 336.9744 5.152832 337.4565 4.094940 337.9387 4.429993 338.4208 5.114807 338.9029 4.688965 339.3850 2.676788 339.8671 1.441162 340.3492 1.848938 340.8313 3.604156 341.3134 4.177460 341.7956 3.290497 342.2777 2.144470 342.7598 1.793945 343.2419 2.284912 343.7240 2.672516 344.2061 2.812347 344.6883 2.772461 345.1704 2.669800 345.6525 2.497742 346.1346 2.376251 346.6167 2.445648 347.0988 2.656219 347.5810 2.655548 348.0631 2.342499 348.5452 2.014923 349.0273 2.315552 349.5094 3.101501 349.9915 3.496979 350.4737 2.702759 350.9558 1.260620 351.4379 0.3003540 351.9200 0.1783750 352.4021 8.2275003E-02 352.8842 1.306000 353.3664 3.346832 353.8485 4.570923 354.3306 4.223724 354.8127 3.023132 355.2948 1.409454 355.7769 0.4994200 356.2591 1.873291 356.7412 1.689697 357.2233 0.8317870 357.7054 0.3392330 358.1875 0.5975950 358.6696 0.9989010 359.1518 1.046722 359.6339 0.8962400 360.1160 0.9287720 360.5981 1.722626 361.0802 2.493622 361.5623 2.602386 362.0445 1.802734 362.5266 1.140472 363.0087 1.286072 363.4908 1.765228 363.9729 1.974152 364.4550 1.612823 364.9372 1.077484 365.4193 0.3899540 365.9014 0.4487920 366.3835 1.043152 366.8656 1.273132 367.3477 1.250519 367.8299 1.064331 368.3120 0.2861330 368.7941 0.1476440 369.2762 6.4971998E-02 369.7583 0.7627260 370.2404 1.202850 370.7226 0.9877320 371.2047 0.9024660 371.6868 1.369720 372.1689 3.048462 372.6510 3.734833 373.1331 2.976685 373.6153 1.490326 374.0974 0.3879390 374.5795 0.3807980 375.0616 0.6223140 375.5437 0.1266170 376.0258 1.122955 376.5080 2.052612 376.9901 2.540314 377.4722 2.936035 377.9543 3.665283 378.4364 4.807434 378.9185 5.679047 379.4007 6.141388 379.8828 6.242188 380.3649 6.010010 380.8470 5.406372 381.3291 4.814117 381.8112 4.267731 382.2934 3.854156 382.7755 4.476196 383.2576 6.468536 383.7397 8.712311 384.2218 9.498901 384.7039 9.048828 385.1861 8.529236 385.6682 8.432556 386.1503 8.641357 386.6324 8.902344 387.1145 9.208527 387.5966 9.725830 388.0788 10.90598 388.5609 12.35242 389.0430 13.33759 389.5251 13.40225 390.0072 13.23486 390.4893 13.45047 390.9715 13.96948 391.4536 14.51428 391.9357 14.82190 392.4178 15.14978 392.8999 15.77039 393.3820 16.85959 393.8642 17.84042 394.3463 18.43558 394.8284 18.75473 395.3105 18.95935 395.7926 18.71381 396.2747 18.72961 396.7569 19.27148 397.2390 20.35999 397.7211 21.83200 398.2032 23.99692 398.6853 26.35876 399.1674 28.52188 399.6496 30.49146 400.1317 32.21936 400.6138 33.45312 401.0959 34.40411 401.5780 35.81732 402.0602 37.96429 402.5423 40.24606 403.0244 42.37170 403.5065 44.20880 403.9886 46.39706 404.4707 49.06656 404.9529 51.96228 405.4350 54.73218 405.9171 57.33856 406.3992 59.96164 406.8813 62.64984 407.3634 65.39764 407.8456 68.36880 408.3277 71.61713 408.8098 74.88245 409.2919 77.57669 409.7740 79.79364 410.2561 83.38715 410.7383 89.04190 411.2204 95.36600 411.7025 100.0222 412.1846 103.2020 412.6667 106.5186 413.1488 110.8601 413.6310 115.8599 414.1131 120.8575 414.5952 125.9178 415.0773 130.9744 415.5594 136.0017 416.0415 140.8979 416.5237 145.6612 417.0058 150.1515 417.4879 154.6403 417.9700 159.4648 418.4521 164.4437 418.9342 169.1264 419.4164 173.2046 419.8985 177.0598 420.3806 180.8995 420.8627 184.8267 421.3448 188.3773 421.8269 191.4753 422.3091 194.1525 422.7912 196.4402 423.2733 197.8671 423.7554 199.3714 424.2375 201.5986 424.7196 204.5648 425.2018 206.3351 425.6839 206.3603 426.1660 205.3965 426.6481 203.9042 427.1302 202.6758 427.6123 199.7404 428.0945 194.6947 428.5766 188.0068 429.0587 180.5566 429.5408 171.9561 430.0229 163.4657 430.5050 155.6665 430.9872 148.6600 431.4693 141.0838 431.9514 132.5668 432.4335 124.1534 432.9156 117.0775 433.3977 111.4074 433.8799 105.5672 434.3620 98.95847 434.8441 92.28928 435.3262 87.28717 435.8083 83.89948 436.2904 81.09879 436.7726 78.59744 437.2547 76.18378 437.7368 73.17810 438.2189 69.42099 438.7010 65.81934 439.1831 63.53094 439.6652 62.00015 440.1473 60.12173 440.6295 56.75003 441.1116 53.50385 441.5937 51.99951 442.0758 51.92465 442.5579 51.72812 443.0400 50.12112 443.5222 48.37631 444.0043 47.61102 444.4864 48.64209 444.9685 49.06689 445.4506 47.37927 445.9327 44.82126 446.4149 43.21567 446.8970 43.39139 447.3791 43.92703 447.8612 44.69641 448.3433 45.75034 448.8254 46.42114 449.3076 46.35410 449.7897 46.19876 450.2718 46.38147 450.7539 47.35730 451.2360 47.72952 451.7181 47.12927 452.2003 46.06342 452.6824 45.70163 453.1645 46.31516 453.6466 46.96667 454.1287 47.30295 454.6108 47.26855 455.0930 47.12552 455.5751 46.88708 456.0572 46.49625 456.5393 45.95657 457.0214 45.19604 457.5035 43.95551 457.9857 41.98810 458.4678 39.93933 458.9499 39.01321 459.4320 38.91248 459.9141 38.44370 460.3962 36.39902 460.8784 33.90491 461.3605 32.51633 461.8426 32.28894 462.3247 32.00754 462.8068 30.75363 463.2889 29.07993 463.7711 27.58649 464.2532 26.60172 464.7353 25.58826 465.2174 24.09644 465.6995 22.42114 466.1816 21.23758 466.6638 21.06131 467.1459 21.12848 467.6280 21.35342 468.1101 21.89651 468.5922 21.53384 469.0743 19.51477 469.5565 17.13058 470.0386 15.45932 470.5207 14.67175 471.0028 14.25851 471.4849 14.28055 471.9670 14.59656 472.4492 14.94855 472.9313 15.52524 473.4134 15.47287 473.8955 14.07376 474.3776 11.38382 474.8597 9.722382 475.3419 9.161774 475.8240 9.170715 476.3061 9.523987 476.7882 10.04541 477.2703 10.07330 477.7524 9.324738 478.2346 8.305420 478.7167 7.641357 479.1988 7.289459 479.6809 7.089294 480.1630 7.048828 480.6451 7.083008 481.1273 7.150787 481.6094 7.247742 482.0915 7.172211 482.5736 6.550659 483.0557 5.781036 483.5378 5.298462 484.0200 5.687836 484.5021 5.785034 484.9842 4.919281 485.4663 3.488495 485.9484 2.580597 486.4305 2.625854 486.9127 2.962311 487.3948 3.479095 487.8769 4.217407 488.3590 4.673553 488.8411 4.840485 489.3232 4.755890 489.8054 4.380005 490.2875 3.577393 490.7696 3.029175 491.2517 2.898041 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