#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:55:48 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1016 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000472.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_1000472 loop_ _publ_author_name 'Tait, K. T.' 'Barkley, M. C.' 'Thompson, R. M.' 'Origlieri, M. J.' 'Evans, S. H.' 'Prewitt, C. T.' 'Yang, H.' _publ_section_title ; Bobdownsite, a new mineral species from Big Fish River, Yukon, Canada, and its structural relationship with whitlockite-type compounds Sample number R070654 ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1065 _journal_page_last 1078 _journal_paper_doi 10.3749/canmin.49.4.1065 _journal_volume 49 _journal_year 2011 _chemical_compound_source '3 Tip Top mine, South Dakota, USA' _chemical_formula_sum 'Al0.04 Ca9 F0.84 H0.16 Mg0.96 O27.16 P6.97' _chemical_name_mineral Bobdownsite _space_group_IT_number 161 _symmetry_space_group_name_Hall 'R 3 -2"c' _symmetry_space_group_name_H-M 'R 3 c :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 10.3394 _cell_length_b 10.3394 _cell_length_c 37.0836 _cell_volume 3433.232 _exptl_crystal_density_diffrn 3.052 _cod_original_sg_symbol_H-M 'R 3 c' _cod_original_formula_sum 'Ca9 (Mg.96 Al.04) P6.97 O27.16 (F.84 H.16)' _cod_database_code 9014798 _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 R050109.rod _rod_data_source.block 3500000 _rod_database.code 1000472 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 9014798 COD http://www.crystallography.net/cod/9014798.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 128.4501 0.0000000E+00 128.9322 5.011230 129.4144 15.12695 129.8965 53.92871 130.3786 101.2837 130.8607 184.3628 131.3428 308.5015 131.8249 421.7007 132.3071 474.0957 132.7892 479.3452 133.2713 514.4814 133.7534 601.9614 134.2355 715.4468 134.7176 785.7588 135.1998 810.8926 135.6819 810.6177 136.1640 795.6460 136.6461 765.2012 137.1282 739.6938 137.6103 726.3940 138.0925 724.2910 138.5746 718.4199 139.0567 710.6973 139.5388 695.4653 140.0209 657.1401 140.5030 582.3794 140.9852 525.7300 141.4673 512.9370 141.9494 559.4341 142.4315 590.4604 142.9136 595.2124 143.3957 588.2705 143.8779 614.3335 144.3600 692.2529 144.8421 773.2681 145.3242 827.2783 145.8063 834.2891 146.2884 852.5210 146.7705 893.1074 147.2527 954.7705 147.7348 1004.121 148.2169 1040.909 148.6990 1065.025 149.1811 1076.080 149.6632 1062.267 150.1454 1048.562 150.6275 1039.778 151.1096 1037.323 151.5917 1033.918 152.0738 1022.059 152.5559 1010.404 153.0381 1012.390 153.5202 1039.207 154.0023 1070.559 154.4844 1099.778 154.9665 1123.320 155.4486 1150.125 155.9308 1190.514 156.4129 1237.402 156.8950 1268.032 157.3771 1274.958 157.8592 1275.632 158.3413 1274.675 158.8235 1253.290 159.3056 1240.641 159.7877 1255.575 160.2698 1296.549 160.7519 1316.018 161.2340 1278.773 161.7162 1217.227 162.1983 1166.806 162.6804 1161.903 163.1625 1166.030 163.6446 1164.680 164.1267 1166.223 164.6089 1157.746 165.0910 1124.016 165.5731 1074.361 166.0552 1020.547 166.5373 963.8770 167.0194 908.3428 167.5016 851.8994 167.9837 794.6262 168.4658 745.4824 168.9479 709.0999 169.4300 684.5076 169.9121 669.8936 170.3943 674.5493 170.8764 686.4553 171.3585 692.0908 171.8406 682.3350 172.3227 670.9424 172.8048 671.3647 173.2870 682.4629 173.7691 693.6223 174.2512 693.1196 174.7333 688.5645 175.2154 692.2722 175.6975 728.3660 176.1797 765.9211 176.6618 765.3333 177.1439 724.9248 177.6260 671.1887 178.1081 629.9802 178.5902 594.3528 179.0724 546.5317 179.5545 462.1848 180.0366 363.1279 180.5187 290.0911 181.0008 248.8381 181.4829 217.8889 181.9651 166.6536 182.4472 99.40649 182.9293 41.68555 183.4114 9.770020 183.8935 1.222412 184.3756 3.633545 184.8578 4.635986 185.3399 14.98096 185.8220 12.09790 186.3041 2.395264 186.7862 18.82544 187.2683 31.00830 187.7504 39.09399 188.2326 44.02539 188.7147 45.99878 189.1968 44.71387 189.6789 38.99609 190.1610 28.71265 190.6431 15.40283 191.1253 5.361084 191.6074 31.95581 192.0895 44.11719 192.5716 27.78369 193.0537 9.345215 193.5358 32.16113 194.0180 39.28052 194.5001 36.08691 194.9822 25.49634 195.4643 7.081299 195.9464 6.895508 196.4285 9.421387 196.9107 1.292236 197.3928 3.974609 197.8749 4.149170 198.3570 4.740723 198.8391 19.24805 199.3212 50.35132 199.8034 76.70483 200.2855 85.06226 200.7676 74.10889 201.2497 64.73389 201.7318 58.80078 202.2139 55.19531 202.6961 50.70312 203.1782 45.08105 203.6603 39.81641 204.1424 37.23560 204.6245 38.48511 205.1066 34.72900 205.5888 23.93335 206.0709 7.307861 206.5530 9.943359 207.0351 28.80786 207.5172 46.18921 207.9993 58.25122 208.4815 63.19141 208.9636 70.71289 209.4457 82.53540 209.9278 98.64917 210.4099 119.6086 210.8920 148.4336 211.3742 177.4080 211.8563 197.5930 212.3384 206.6780 212.8205 213.6489 213.3026 218.6941 213.7847 220.7668 214.2669 234.4399 214.7490 265.1887 215.2311 301.8408 215.7132 326.8657 216.1953 336.8450 216.6774 342.8213 217.1596 347.1492 217.6417 347.9487 218.1238 355.8184 218.6059 373.1055 219.0880 396.0686 219.5701 417.7019 220.0523 439.0498 220.5344 457.3250 221.0165 470.0842 221.4986 473.3921 221.9807 482.2527 222.4628 498.8384 222.9450 520.7686 223.4271 540.1084 223.9092 553.9990 224.3913 569.4890 224.8734 592.3540 225.3555 630.4238 225.8377 656.3984 226.3198 663.9663 226.8019 656.7666 227.2840 656.9962 227.7661 667.7576 228.2482 682.0417 228.7303 695.1023 229.2125 706.5570 229.6946 717.4707 230.1767 727.3718 230.6588 736.4637 231.1409 748.0363 231.6230 764.0375 232.1052 780.4570 232.5873 792.2443 233.0694 791.8040 233.5515 802.0231 234.0336 832.6395 234.5157 885.7491 234.9979 919.5258 235.4800 924.8823 235.9621 919.1553 236.4442 921.5439 236.9263 935.7429 237.4084 951.5530 237.8906 966.9080 238.3727 981.6089 238.8548 997.6094 239.3369 1018.896 239.8190 1038.685 240.3011 1045.182 240.7833 1023.725 241.2654 1013.009 241.7475 1028.054 242.2296 1079.646 242.7117 1115.058 243.1938 1126.337 243.6760 1125.189 244.1581 1132.381 244.6402 1151.499 245.1223 1171.774 245.6044 1190.066 246.0865 1207.569 246.5687 1220.066 247.0508 1223.516 247.5329 1223.920 248.0150 1234.673 248.4971 1259.666 248.9792 1290.174 249.4614 1322.023 249.9435 1358.121 250.4256 1387.423 250.9077 1404.634 251.3898 1414.503 251.8719 1432.867 252.3541 1466.806 252.8362 1500.980 253.3183 1527.682 253.8004 1543.078 254.2825 1559.622 254.7646 1579.569 255.2468 1600.545 255.7289 1611.647 256.2110 1605.818 256.6931 1600.246 257.1752 1606.777 257.6573 1636.284 258.1395 1651.565 258.6216 1646.292 259.1037 1625.053 259.5858 1612.037 260.0679 1608.999 260.5500 1610.688 261.0322 1614.425 261.5143 1621.793 261.9964 1626.806 262.4785 1629.731 262.9606 1630.017 263.4427 1620.741 263.9249 1594.454 264.4070 1571.290 264.8891 1568.938 265.3712 1595.872 265.8533 1617.466 266.3354 1628.914 266.8176 1630.416 267.2997 1623.743 267.7818 1602.662 268.2639 1585.687 268.7460 1592.623 269.2281 1631.188 269.7103 1662.007 270.1924 1676.203 270.6745 1676.065 271.1566 1679.670 271.6387 1687.840 272.1208 1696.381 272.6030 1698.565 273.0851 1690.347 273.5672 1696.264 274.0493 1725.760 274.5314 1776.376 275.0135 1819.866 275.4957 1854.945 275.9778 1887.304 276.4599 1921.021 276.9420 1954.804 277.4241 1988.098 277.9063 2019.391 278.3884 2050.525 278.8705 2090.372 279.3526 2140.204 279.8347 2194.480 280.3168 2250.102 280.7990 2308.244 281.2811 2358.988 281.7632 2390.416 282.2453 2408.941 282.7274 2473.491 283.2095 2599.992 283.6917 2714.868 284.1738 2717.186 284.6559 2605.603 285.1380 2499.715 285.6201 2443.728 286.1022 2428.479 286.5844 2396.760 287.0665 2344.836 287.5486 2284.150 288.0307 2228.987 288.5128 2181.023 288.9949 2133.681 289.4771 2088.999 289.9591 2045.061 290.4413 1988.211 290.9234 1914.509 291.4055 1841.280 291.8876 1789.201 292.3697 1755.025 292.8518 1724.813 293.3340 1692.311 293.8161 1658.050 294.2982 1623.962 294.7803 1590.488 295.2624 1552.111 295.7445 1495.805 296.2267 1426.814 296.7088 1366.904 297.1909 1330.350 297.6730 1305.906 298.1551 1268.455 298.6372 1216.788 299.1194 1166.787 299.6015 1140.220 300.0836 1129.465 300.5657 1113.110 301.0478 1079.201 301.5299 1035.397 302.0121 993.8572 302.4942 954.6608 302.9763 913.1273 303.4584 857.8496 303.9405 796.5271 304.4226 744.5547 304.9048 714.1553 305.3869 694.0631 305.8690 675.8510 306.3511 659.3633 306.8332 635.9504 307.3153 591.2400 307.7975 535.2198 308.2796 485.7592 308.7617 452.6475 309.2438 426.9601 309.7259 400.6473 310.2080 373.1144 310.6902 350.4567 311.1723 344.3657 311.6544 343.8029 312.1365 333.8687 312.6186 298.5702 313.1007 259.7457 313.5829 231.3914 314.0650 214.2180 314.5471 200.8733 315.0292 191.0396 315.5113 181.7891 315.9934 169.7295 316.4756 148.9658 316.9577 129.1365 317.4398 115.8060 317.9219 109.0597 318.4040 101.5603 318.8861 87.95386 319.3683 73.32080 319.8504 62.49390 320.3325 57.04858 320.8146 55.34753 321.2967 59.87463 321.7788 70.35693 322.2610 75.37390 322.7431 65.56274 323.2252 52.62463 323.7073 45.88123 324.1894 57.48621 324.6715 64.41150 325.1537 58.42285 325.6358 39.96484 326.1179 28.18677 326.6000 32.24475 327.0821 39.27954 327.5642 40.49536 328.0464 25.31116 328.5285 15.57080 329.0106 16.19727 329.4927 26.22131 329.9748 32.36694 330.4569 34.77966 330.9391 33.29773 331.4212 27.63599 331.9033 15.99939 332.3854 2.823364 332.8675 15.08984 333.3496 35.56189 333.8318 43.35571 334.3139 30.92432 334.7960 15.32837 335.2781 7.093018 335.7602 9.389038 336.2423 11.12280 336.7245 10.35352 337.2066 8.562134 337.6887 11.99658 338.1708 22.72278 338.6529 34.17493 339.1350 43.59387 339.6172 51.57104 340.0993 53.56714 340.5814 47.49304 341.0635 36.58228 341.5456 27.36633 342.0277 19.06360 342.5099 16.40454 342.9920 27.40527 343.4741 52.13745 343.9562 60.12744 344.4383 44.76514 344.9204 20.01672 345.4026 16.83032 345.8847 44.68726 346.3668 29.63538 346.8489 21.10376 347.3310 18.73865 347.8131 40.91833 348.2953 31.47729 348.7774 34.75684 349.2595 38.58936 349.7416 24.79236 350.2237 43.57056 350.7058 30.11597 351.1880 28.15735 351.6701 16.93115 352.1522 2.205078 352.6343 8.280762 353.1164 0.4904790 353.5985 18.68152 354.0807 31.27759 354.5628 22.73926 355.0449 6.904297 355.5270 6.2866002E-02 356.0091 3.009033 356.4912 7.665161 356.9734 8.990723 357.4555 7.893677 357.9376 5.832153 358.4197 0.8792720 358.9018 2.988281 359.3839 1.490234 359.8661 5.226074 360.3482 9.936157 360.8303 8.364746 361.3124 3.145264 361.7945 3.085205 362.2766 15.70166 362.7588 23.12378 363.2409 15.52148 363.7230 4.756592 364.2051 16.37671 364.6872 6.004395 365.1693 11.33362 365.6515 25.25952 366.1336 31.54370 366.6157 36.64343 367.0978 39.56396 367.5799 41.37146 368.0620 47.17993 368.5442 65.20374 369.0263 81.67029 369.5084 89.75244 369.9905 75.58191 370.4726 72.23840 370.9547 84.66150 371.4369 107.6794 371.9190 127.0359 372.4011 138.5999 372.8832 151.6755 373.3653 171.1251 373.8474 202.5250 374.3295 224.6891 374.8116 234.1591 375.2938 237.4116 375.7759 245.8622 376.2580 260.0636 376.7401 277.9349 377.2222 298.3193 377.7043 321.4155 378.1865 348.8044 378.6686 381.5544 379.1507 417.4485 379.6328 452.5771 380.1149 486.5436 380.5970 527.3450 381.0792 583.4324 381.5613 649.0349 382.0434 695.0270 382.5255 717.3972 383.0076 741.9121 383.4897 798.1772 383.9719 879.7302 384.4540 959.9983 384.9361 1026.975 385.4182 1090.626 385.9003 1158.453 386.3824 1232.562 386.8646 1329.594 387.3467 1493.733 387.8288 1684.570 388.3109 1826.084 388.7930 1881.168 389.2751 1912.312 389.7573 1964.667 390.2394 2038.469 390.7215 2134.213 391.2036 2265.683 391.6857 2414.023 392.1678 2564.056 392.6500 2712.599 393.1321 2862.570 393.6142 3016.976 394.0963 3171.484 394.5784 3320.831 395.0605 3453.920 395.5427 3587.386 396.0248 3729.900 396.5069 3882.195 396.9890 4040.685 397.4711 4197.551 397.9532 4362.165 398.4354 4548.842 398.9175 4783.462 399.3996 5016.369 399.8817 5231.355 400.3638 5424.591 400.8459 5634.836 401.3281 5876.604 401.8102 6125.554 402.2923 6360.021 402.7744 6582.557 403.2565 6789.492 403.7386 6978.908 404.2208 7153.379 404.7029 7310.508 405.1850 7447.312 405.6671 7570.973 406.1492 7698.306 406.6313 7841.307 407.1135 7913.556 407.5956 7900.356 408.0777 7819.154 408.5598 7711.096 409.0419 7575.780 409.5240 7420.426 410.0062 7246.891 410.4883 7055.055 410.9704 6853.235 411.4525 6637.144 411.9346 6421.693 412.4167 6223.994 412.8989 6045.077 413.3810 5880.028 413.8631 5732.950 414.3452 5598.019 414.8273 5462.017 415.3094 5323.827 415.7916 5198.091 416.2737 5104.964 416.7558 5029.699 417.2379 4946.983 417.7200 4834.148 418.2021 4723.982 418.6843 4643.914 419.1664 4590.015 419.6485 4532.257 420.1306 4447.386 420.6127 4357.940 421.0948 4282.783 421.5770 4229.768 422.0591 4184.312 422.5412 4142.203 423.0233 4104.049 423.5054 4071.330 423.9875 4044.291 424.4697 4022.210 424.9518 4004.091 425.4339 3988.340 425.9160 3980.121 426.3981 3978.238 426.8802 3984.072 427.3624 4000.306 427.8445 4034.340 428.3266 4067.580 428.8087 4096.612 429.2908 4121.488 429.7729 4139.497 430.2551 4148.125 430.7372 4154.026 431.2193 4166.354 431.7014 4188.402 432.1835 4196.501 432.6656 4184.681 433.1478 4157.032 433.6299 4123.225 434.1120 4083.012 434.5941 4044.276 435.0762 4014.477 435.5583 3991.204 436.0405 3963.585 436.5226 3930.298 437.0047 3891.874 437.4868 3852.902 437.9689 3810.749 438.4510 3756.321 438.9332 3670.920 439.4153 3577.140 439.8974 3504.445 440.3795 3455.795 440.8616 3411.242 441.3438 3356.410 441.8259 3297.134 442.3080 3240.466 442.7901 3188.999 443.2722 3140.977 443.7543 3094.168 444.2365 3048.965 444.7186 3009.555 445.2007 2976.813 445.6828 2951.672 446.1649 2934.257 446.6470 2942.261 447.1292 2933.968 447.6113 2896.037 448.0934 2839.778 448.5755 2795.174 449.0576 2773.447 449.5397 2750.075 450.0219 2715.427 450.5040 2664.887 450.9861 2621.697 451.4682 2589.251 451.9503 2561.071 452.4324 2527.587 452.9146 2485.546 453.3967 2449.287 453.8788 2425.735 454.3609 2411.885 454.8430 2395.504 455.3251 2375.946 455.8072 2351.612 456.2893 2317.664 456.7715 2276.764 457.2536 2244.665 457.7357 2226.442 458.2178 2213.284 458.6999 2196.704 459.1820 2175.645 459.6642 2144.118 460.1463 2090.190 460.6284 2027.766 461.1105 1975.396 461.5926 1935.597 462.0747 1898.535 462.5569 1860.092 463.0390 1818.707 463.5211 1772.707 464.0032 1718.201 464.4853 1663.238 464.9674 1610.776 465.4496 1561.563 465.9317 1516.613 466.4138 1476.503 466.8959 1442.228 467.3780 1413.308 467.8601 1399.628 468.3423 1379.380 468.8244 1350.272 469.3065 1314.286 469.7886 1277.339 470.2707 1236.351 470.7528 1198.879 471.2350 1167.971 471.7171 1144.334 472.1992 1122.680 472.6813 1103.662 473.1634 1085.516 473.6455 1065.399 474.1277 1042.874 474.6098 1024.094 475.0919 1011.296 475.5740 1002.887 476.0561 993.4093 476.5382 982.9352 477.0204 976.7539 477.5025 983.9905 477.9846 997.9814 478.4667 1003.763 478.9488 997.6462 479.4309 987.3430 479.9131 976.6575 480.3952 967.4602 480.8773 964.0071 481.3594 970.0684 481.8415 981.3767 482.3236 996.9362 482.8058 1016.734 483.2879 1034.173 483.7700 1052.843 484.2521 1064.759 484.7342 1062.793 485.2163 1039.852 485.6985 1009.073 486.1806 971.2170 486.6627 926.5898 487.1448 876.1238 487.6269 806.6891 488.1090 747.2793 488.5912 714.7607 489.0733 725.0681 489.5554 705.5811 490.0375 644.6267 490.5196 567.9597 491.0017 514.3765 491.4839 486.8579 491.9660 459.7347 492.4481 426.2861 492.9302 386.8757 493.4123 341.6195 493.8944 289.3990 494.3766 242.9326 494.8587 214.7891 495.3408 199.9637 495.8229 184.4812 496.3050 165.4172 496.7871 146.0221 497.2693 129.0580 497.7514 114.0973 498.2335 100.6224 498.7156 93.56567 499.1977 84.01843 499.6798 61.16296 500.1620 23.39075 500.6441 6.349121 501.1262 12.32715 501.6083 9.149414 502.0904 9.759033 502.5725 25.99890 503.0547 35.50061 503.5368 28.22180 504.0189 10.03210 504.5010 4.918945 504.9831 21.05103 505.4652 39.87964 505.9474 54.96033 506.4295 66.69727 506.9116 71.71558 507.3937 66.80969 507.8758 60.17444 508.3579 64.89893 508.8401 82.58606 509.3222 92.19678 509.8043 84.42712 510.2864 67.45203 510.7685 67.59412 511.2506 84.32227 511.7328 97.89343 512.2148 89.19141 512.6970 68.37305 513.1791 55.03699 513.6612 53.03137 514.1433 53.95801 514.6254 50.70129 515.1075 45.27649 515.5897 41.31238 516.0718 42.00378 516.5539 43.05725 517.0360 41.52747 517.5181 37.51440 518.0002 35.08093 518.4824 39.99097 518.9645 43.73657 519.4466 40.87390 519.9287 24.63574 520.4108 9.887817 520.8929 5.859497 521.3751 19.07739 521.8572 20.29346 522.3393 0.1557620 522.8214 11.27222 523.3035 1.466797 523.7856 36.57703 524.2678 53.25281 524.7499 47.24023 525.2320 38.82861 525.7141 46.76355 526.1962 69.34924 526.6783 96.97034 527.1605 130.3323 527.6426 162.5306 528.1247 179.2396 528.6068 184.5449 529.0889 194.8549 529.5710 221.9908 530.0532 256.4615 530.5353 290.9314 531.0174 325.1383 531.4995 356.2285 531.9816 375.9452 532.4637 395.2708 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