#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:22:11 +0300 (Thu, 24 May 2018) $ #$Revision: 682 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000201.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_1000201 loop_ _publ_author_name 'Moore, P. B.' _publ_section_title ; The crystal structure of laueite, MnFe2(OH)2(PO4)2(H2O)6.2H2O ; _journal_name_full 'American Mineralogist' _journal_page_first 1884 _journal_page_last 1892 _journal_volume 50 _journal_year 1965 _chemical_compound_source R060013 _chemical_formula_sum 'Fe2 H4 Mn O18 P2' _chemical_name_mineral Laueite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.92 _cell_angle_beta 110.98 _cell_angle_gamma 71.12 _cell_length_a 5.28 _cell_length_b 10.66 _cell_length_c 7.14 _cell_volume 346.573 _exptl_crystal_density_diffrn 2.481 _cod_original_formula_sum 'Mn Fe2 P2 O18 H4' _cod_database_code 9000136 _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 R060013.rod _rod_data_source.block 3500000 _rod_database.code 1000201 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 9000136 COD http://www.crystallography.net/cod/9000136.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 131.4935 0.0000000E+00 131.9756 0.6761550 132.4577 1.118988 132.9398 1.218391 133.4219 1.535599 133.9040 2.128937 134.3862 2.413277 134.8683 2.267372 135.3504 1.769852 135.8325 1.540771 136.3146 1.853561 136.7967 2.599174 137.2789 3.005424 137.7610 2.963326 138.2431 2.667580 138.7252 1.977638 139.2073 1.378357 139.6894 0.8874210 140.1716 0.5037080 140.6537 0.2328490 141.1358 2.5230000E-02 141.6179 0.1132050 142.1000 0.1933590 142.5821 0.2435070 143.0643 0.2761690 143.5464 0.2491760 144.0285 0.2178270 144.5106 0.4462660 144.9927 7.9521000E-02 145.4748 1.843246 145.9570 4.267059 146.4391 5.526093 146.9212 4.828201 147.4033 3.950981 147.8854 3.728439 148.3675 4.683563 148.8497 5.470154 149.3318 6.007347 149.8139 6.326309 150.2960 6.569092 150.7781 6.268646 151.2602 6.225861 151.7424 6.871597 152.2245 9.309334 152.7066 11.17037 153.1887 11.95758 153.6708 11.77243 154.1529 12.03263 154.6351 13.39108 155.1172 14.89748 155.5993 15.91505 156.0814 15.91862 156.5635 15.91171 157.0456 15.91011 157.5278 15.92049 158.0099 16.51064 158.4920 18.35171 158.9741 20.57919 159.4562 22.43166 159.9383 23.64861 160.4205 24.54696 160.9026 25.26384 161.3847 25.81776 161.8668 26.01137 162.3489 25.36629 162.8310 24.44590 163.3132 23.90660 163.7953 24.35611 164.2774 24.93997 164.7595 25.26345 165.2416 25.28896 165.7237 25.09006 166.2059 24.49737 166.6880 23.73331 167.1701 23.13677 167.6522 23.11716 168.1343 23.14806 168.6164 22.67915 169.0985 21.46280 169.5807 20.62753 170.0628 21.24049 170.5449 22.77017 171.0270 24.17548 171.5091 24.93997 171.9912 25.33852 172.4734 25.63053 172.9555 25.86324 173.4376 25.96931 173.9197 25.91208 174.4018 25.61721 174.8839 25.22239 175.3661 24.87214 175.8482 24.50171 176.3303 24.01155 176.8124 23.35136 177.2945 22.64651 177.7766 21.96803 178.2588 21.33250 178.7409 20.83636 179.2230 20.44002 179.7051 20.23143 180.1872 20.41283 180.6693 21.10354 181.1515 22.04115 181.6336 22.93091 182.1157 23.76820 182.5978 24.51413 183.0799 25.08281 183.5620 25.54254 184.0442 26.07493 184.5263 26.74966 185.0084 27.47469 185.4905 28.17506 185.9726 28.84142 186.4547 29.33505 186.9369 29.57475 187.4190 29.56281 187.9011 29.24447 188.3832 28.46907 188.8653 27.51187 189.3474 27.19147 189.8296 27.45447 190.3117 27.56688 190.7938 26.62328 191.2759 24.80259 191.7580 23.54671 192.2401 23.33031 192.7223 23.79588 193.2044 23.90636 193.6865 23.63627 194.1686 23.22144 194.6507 22.85587 195.1328 22.53519 195.6150 22.20344 196.0971 21.81548 196.5792 21.41272 197.0613 21.10606 197.5434 20.86115 198.0255 20.86032 198.5077 21.44741 198.9898 22.65823 199.4719 23.57678 199.9540 23.89517 200.4361 23.74216 200.9182 23.86293 201.4004 24.33648 201.8825 24.85710 202.3646 25.15369 202.8467 25.27542 203.3288 25.13009 203.8109 24.72552 204.2931 24.04172 204.7752 22.83336 205.2573 20.94654 205.7394 18.90638 206.2215 17.29433 206.7036 16.21748 207.1858 15.08004 207.6679 13.76140 208.1500 12.26305 208.6321 10.52979 209.1142 8.402016 209.5963 6.336899 210.0785 4.857964 210.5606 4.092194 211.0427 3.478363 211.5248 2.908768 212.0069 2.382919 212.4890 1.847809 212.9712 1.270622 213.4533 0.7347640 213.9354 0.3791430 214.4175 0.3011400 214.8996 8.0856003E-02 215.3817 0.5178990 215.8639 1.494080 216.3460 1.847481 216.8281 1.392746 217.3102 0.5611190 217.7923 0.2324680 218.2744 1.106567 218.7565 1.628647 219.2387 1.511200 219.7208 0.7248460 220.2029 0.6087570 220.6850 1.436775 221.1671 2.609573 221.6492 3.454849 222.1314 3.862823 222.6135 4.214615 223.0956 4.589714 223.5777 4.998215 224.0598 5.313843 224.5419 5.452797 225.0241 5.595673 225.5062 5.974174 225.9883 6.751511 226.4704 7.412170 226.9525 7.816452 227.4346 7.962799 227.9168 8.079277 228.3989 8.132698 228.8810 8.211349 229.3631 8.405922 229.8452 8.777496 230.3273 9.119331 230.8095 9.360825 231.2916 9.498009 231.7737 9.828430 232.2558 10.53231 232.7379 11.20112 233.2200 11.35625 233.7022 10.58527 234.1843 10.10609 234.6664 10.18535 235.1485 10.82475 235.6306 11.71863 236.1127 12.99924 236.5949 14.41110 237.0770 15.68689 237.5591 16.61172 238.0412 17.82287 238.5233 19.54925 239.0054 21.79803 239.4876 23.67454 239.9697 24.87401 240.4518 26.04916 240.9339 27.79599 241.4160 30.35530 241.8981 32.99419 242.3803 35.50581 242.8624 37.91801 243.3445 40.83058 243.8266 44.72162 244.3087 48.59961 244.7908 51.55215 245.2730 52.91145 245.7551 54.70659 246.2372 57.45258 246.7193 61.03862 247.2014 63.91444 247.6835 65.63869 248.1657 67.14954 248.6478 69.13815 249.1299 71.83533 249.6120 74.53416 250.0941 77.17287 250.5762 79.74956 251.0584 82.32634 251.5405 85.19230 252.0226 87.64608 252.5047 88.97679 252.9868 88.32574 253.4689 88.58832 253.9511 90.09955 254.4332 92.78190 254.9153 96.28240 255.3974 101.2196 255.8795 106.0232 256.3616 109.5341 256.8438 111.1390 257.3259 113.1783 257.8080 116.1497 258.2901 119.6555 258.7722 122.2723 259.2543 123.9668 259.7365 124.8251 260.2186 124.9366 260.7007 124.3549 261.1828 122.8599 261.6649 120.4299 262.1470 117.0789 262.6292 112.6180 263.1113 106.6721 263.5934 100.4175 264.0755 94.41498 264.5576 88.61071 265.0397 83.05808 265.5219 77.68856 266.0040 72.58570 266.4861 67.83783 266.9682 63.58947 267.4503 59.42825 267.9324 55.21675 268.4146 50.80373 268.8967 46.73917 269.3788 42.98260 269.8609 39.61819 270.3430 36.94299 270.8251 35.08783 271.3073 33.49910 271.7894 32.01650 272.2715 30.63992 272.7536 29.38863 273.2357 28.37794 273.7178 27.30839 274.2000 25.62617 274.6821 23.19519 275.1642 20.91759 275.6463 19.08948 276.1284 17.70370 276.6105 16.57411 277.0927 15.82204 277.5748 15.06234 278.0569 13.67897 278.5390 11.57678 279.0211 9.696877 279.5032 8.416306 279.9854 7.670464 280.4675 6.688934 280.9496 5.375885 281.4317 4.151451 281.9138 3.639305 282.3959 3.878868 282.8781 3.761307 283.3602 2.847832 283.8423 1.375336 284.3244 0.4153980 284.8065 1.3237000E-02 285.2886 0.2061080 285.7708 0.5905910 286.2529 1.127625 286.7350 1.553177 287.2171 1.786888 287.6992 1.895050 288.1813 2.107391 288.6635 2.439919 289.1456 2.636040 289.6277 2.482834 290.1098 2.005959 290.5919 1.350357 291.0740 0.4714050 291.5562 0.4798660 292.0383 1.200111 292.5204 1.700630 293.0025 2.105423 293.4846 2.472672 293.9667 2.810776 294.4489 3.103943 294.9310 3.293358 295.4131 3.585007 295.8952 4.479790 296.3773 5.862114 296.8594 7.002953 297.3416 7.351410 297.8237 7.186378 298.3058 7.071747 298.7879 7.016235 299.2700 7.166496 299.7521 7.892967 300.2343 9.017700 300.7164 9.940079 301.1985 10.41730 301.6806 10.50668 302.1627 10.22382 302.6448 9.548920 303.1270 8.739578 303.6091 7.771706 304.0912 6.847870 304.5733 6.339233 305.0554 6.869675 305.5375 7.643173 306.0197 7.645477 306.5018 6.921074 306.9839 6.246429 307.4660 6.386856 307.9481 6.898933 308.4302 7.146179 308.9124 6.735580 309.3945 6.182770 309.8766 5.850197 310.3587 5.723679 310.8408 5.751312 311.3229 6.013756 311.8051 6.366379 312.2872 6.653915 312.7693 6.799698 313.2514 6.944855 313.7335 7.193909 314.2156 7.512947 314.6978 7.804283 315.1799 7.943382 315.6620 8.087044 316.1441 8.328766 316.6262 8.659622 317.1083 9.152519 317.5905 9.927269 318.0726 10.87081 318.5547 11.79799 319.0368 12.70016 319.5189 13.51934 320.0010 14.21710 320.4832 14.78745 320.9653 15.27129 321.4474 15.46468 321.9295 15.64964 322.4116 16.15645 322.8937 17.38194 323.3759 18.63504 323.8580 19.64146 324.3401 20.37234 324.8222 21.36182 325.3043 22.73887 325.7864 24.38725 326.2686 26.21024 326.7507 28.77400 327.2328 30.85052 327.7149 32.03822 328.1970 32.43886 328.6791 33.14426 329.1613 33.96637 329.6434 35.21423 330.1255 37.09698 330.6076 40.91965 331.0897 43.49342 331.5718 44.10589 332.0540 43.48492 332.5361 43.64655 333.0182 44.91399 333.5003 46.36732 333.9824 47.62506 334.4645 48.56512 334.9467 50.08964 335.4288 52.56834 335.9109 55.23410 336.3930 56.93053 336.8751 57.42044 337.3572 57.67889 337.8394 57.96207 338.3215 58.21936 338.8036 58.46854 339.2857 58.83284 339.7678 59.01334 340.2499 58.61324 340.7320 57.55432 341.2141 56.42770 341.6963 55.33885 342.1784 54.29486 342.6605 53.35478 343.1426 52.52808 343.6247 51.77197 344.1068 51.05211 344.5890 50.38095 345.0711 49.85434 345.5532 49.61489 346.0353 49.35732 346.5174 48.39711 346.9995 46.73891 347.4817 44.90231 347.9638 43.02441 348.4459 41.20757 348.9280 39.90311 349.4101 39.21846 349.8922 38.65453 350.3744 37.45879 350.8565 35.82243 351.3386 34.45918 351.8207 34.05022 352.3028 34.02963 352.7849 33.32031 353.2671 31.89235 353.7492 30.53596 354.2313 30.18194 354.7134 30.33894 355.1955 30.13189 355.6776 29.12708 356.1598 27.77422 356.6419 26.31535 357.1240 24.80112 357.6061 23.50272 358.0882 22.79211 358.5703 22.27364 359.0525 21.51893 359.5346 20.20695 360.0167 19.05688 360.4988 18.68646 360.9809 18.87482 361.4630 18.98894 361.9452 18.46913 362.4273 17.85534 362.9094 17.45422 363.3915 17.31866 363.8736 17.38731 364.3557 18.01137 364.8379 18.72449 365.3200 18.97600 365.8021 18.20540 366.2842 17.44483 366.7663 16.98212 367.2484 16.76805 367.7306 16.49395 368.2127 15.97874 368.6948 15.55785 369.1769 15.42534 369.6590 16.27676 370.1411 16.54610 370.6233 15.90660 371.1054 14.59845 371.5875 13.39027 372.0696 12.18935 372.5517 11.21960 373.0338 10.63330 373.5160 10.67955 373.9981 10.36095 374.4802 9.487007 374.9623 8.394386 375.4444 7.658302 375.9265 7.396858 376.4087 7.141640 376.8908 6.759850 377.3729 6.253174 377.8550 5.742622 378.3371 5.256584 378.8192 4.703766 379.3014 3.898636 379.7835 2.808624 380.2656 2.065376 380.7477 1.902504 381.2298 2.054199 381.7119 1.803490 382.1941 1.144638 382.6762 0.4710770 383.1583 3.3020001E-02 383.6404 0.2031630 384.1225 0.3119960 384.6046 0.2700880 385.0868 0.2161030 385.5689 0.3825530 386.0510 0.7048030 386.5331 0.9436420 387.0152 0.8850630 387.4973 0.7195970 387.9795 0.6999510 388.4616 0.8291630 388.9437 1.086510 389.4258 1.785385 389.9079 2.519691 390.3900 2.650078 390.8722 1.482162 391.3543 0.2453690 391.8364 5.7861000E-02 392.3185 0.6218030 392.8006 0.8323210 393.2827 0.4454500 393.7649 1.881729 394.2470 2.383904 394.7291 1.297134 395.2112 0.6215440 395.6933 1.495941 396.1754 3.124313 396.6576 4.315918 397.1397 4.169647 397.6218 4.124542 398.1039 4.785904 398.5860 6.265480 399.0681 7.380013 399.5503 7.804115 400.0324 7.948761 400.5145 8.113007 400.9966 8.299149 401.4787 8.518646 401.9608 8.914589 402.4430 9.360855 402.9251 9.276657 403.4072 8.096436 403.8893 7.249931 404.3714 7.610100 404.8535 9.741386 405.3357 10.65586 405.8178 10.02145 406.2999 8.602821 406.7820 7.348465 407.2641 6.208321 407.7462 5.551811 408.2284 5.702812 408.7105 6.430771 409.1926 6.507973 409.6747 5.867455 410.1568 5.073677 410.6389 4.559875 411.1211 4.305023 411.6032 4.209869 412.0853 4.348297 412.5674 4.457748 413.0495 4.085342 413.5316 3.297905 414.0138 2.451378 414.4959 1.625847 414.9780 0.8947300 415.4601 0.3915630 415.9422 0.1228490 416.4243 5.6499999E-04 416.9065 0.1957400 417.3886 0.4331890 417.8707 0.2807080 418.3528 1.000618 418.8349 2.155807 419.3170 2.278519 419.7992 1.543793 420.2813 0.7789840 420.7634 0.1945270 421.2455 0.2028270 421.7276 0.4063190 422.2097 0.4035420 422.6919 0.2406690 423.1740 0.3280940 423.6561 0.9925770 424.1382 1.290260 424.6203 0.6624220 425.1024 0.1420590 425.5846 5.6244001E-02 426.0667 0.4395450 426.5488 0.6533430 427.0309 0.8656160 427.5130 0.7621610 427.9951 6.2099998E-03 428.4773 2.096878 428.9594 3.264999 429.4415 2.910378 429.9236 1.730080 430.4057 1.693214 430.8878 3.298683 431.3700 4.499161 431.8521 4.085068 432.3342 2.057487 432.8163 1.225067 433.2984 1.827950 433.7805 2.792313 434.2627 2.750809 434.7448 1.829910 435.2269 1.340759 435.7090 1.778290 436.1911 2.669617 436.6732 2.970703 437.1554 2.764336 437.6375 2.716438 438.1196 3.476990 438.6017 4.619850 439.0838 5.416916 439.5659 5.724541 440.0480 5.956238 440.5302 6.440796 441.0123 7.096001 441.4944 7.788322 441.9765 8.644920 442.4586 9.390915 442.9407 9.807144 443.4229 9.906204 443.9050 9.949753 444.3871 9.890099 444.8692 9.941353 445.3513 10.23789 445.8334 10.81919 446.3156 11.58208 446.7977 12.84388 447.2798 14.18362 447.7619 14.89086 448.2440 14.21599 448.7261 13.82038 449.2083 14.07102 449.6904 14.92471 450.1725 15.87160 450.6546 17.02456 451.1367 18.25451 451.6188 19.34596 452.1010 20.20896 452.5831 21.05317 453.0652 21.87680 453.5473 22.77578 454.0294 23.89931 454.5115 25.26756 454.9937 26.60465 455.4758 27.80959 455.9579 28.88768 456.4400 29.80723 456.9221 30.54234 457.4042 31.42902 457.8864 32.96347 458.3685 34.93141 458.8506 36.75194 459.3327 38.22595 459.8148 39.55537 460.2969 40.96237 460.7791 42.43021 461.2612 43.85963 461.7433 45.23519 462.2254 46.53012 462.7075 47.65823 463.1896 48.60751 463.6718 49.60226 464.1539 51.09003 464.6360 52.53585 465.1181 53.37901 465.6002 52.82233 466.0823 52.35750 466.5645 52.47604 467.0466 53.01463 467.5287 53.33870 468.0108 53.30426 468.4929 53.10630 468.9750 52.89104 469.4572 52.84167 469.9393 52.05672 470.4214 50.16364 470.9035 47.87650 471.3856 45.97707 471.8677 44.58939 472.3499 43.20511 472.8320 41.77384 473.3141 40.23196 473.7962 38.23466 474.2783 35.70695 474.7604 33.30708 475.2426 31.46803 475.7247 30.09087 476.2068 28.64370 476.6889 27.11101 477.1710 25.53938 477.6531 23.85659 478.1353 22.16489 478.6174 20.75377 479.0995 19.88175 479.5816 19.08990 480.0637 17.83753 480.5458 16.21892 481.0280 14.59615 481.5101 12.96502 481.9922 11.54756 482.4743 10.62502 482.9564 10.26196 483.4385 10.03218 483.9207 10.07350 484.4028 10.01929 484.8849 9.472969 485.3670 7.897018 485.8491 6.414474 486.3312 4.974518 486.8134 3.687729 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1301.590 1.195496 1302.072 0.0000000E+00