#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:48:10 +0300 (Thu, 07 Jun 2018) $ #$Revision: 971 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000431.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_1000431 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 '2 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 R110026.rod _rod_data_source.block 3500000 _rod_database.code 1000431 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 178.2984 0.0000000E+00 178.7805 6.221558 179.2626 13.49097 179.7447 20.71582 180.2268 26.30847 180.7090 27.98853 181.1911 26.98645 181.6732 24.30383 182.1553 17.85425 182.6374 10.44873 183.1195 9.207886 183.6017 17.41187 184.0838 28.82263 184.5659 29.86218 185.0480 26.04419 185.5301 21.12512 186.0123 16.23828 186.4944 11.55005 186.9765 7.833252 187.4586 5.181885 187.9407 3.046875 188.4228 0.1611330 188.9050 4.194946 189.3871 6.049683 189.8692 4.169556 190.3513 1.131958 190.8334 9.812500 191.3155 23.11511 191.7977 36.41565 192.2798 40.88647 192.7619 36.57996 193.2440 32.68665 193.7261 35.01208 194.2082 42.88696 194.6904 48.37524 195.1725 50.78369 195.6546 51.34021 196.1367 51.84778 196.6188 52.29651 197.1009 52.97522 197.5831 54.35205 198.0652 56.44189 198.5473 57.40173 199.0294 56.85083 199.5115 55.47766 199.9937 54.76794 200.4758 54.80847 200.9579 54.70691 201.4400 53.81335 201.9221 52.03564 202.4042 50.63513 202.8864 49.95740 203.3685 49.38794 203.8506 47.24463 204.3327 43.14893 204.8148 38.98572 205.2969 35.81079 205.7791 33.74243 206.2612 31.60315 206.7433 28.93958 207.2254 26.44104 207.7075 26.39392 208.1896 29.79700 208.6718 32.77185 209.1539 32.91797 209.6360 29.54321 210.1181 26.90015 210.6002 25.34338 211.0823 24.62317 211.5645 23.73242 212.0466 22.04639 212.5287 21.80176 213.0108 24.79175 213.4929 32.33069 213.9750 38.21350 214.4572 42.01990 214.9393 44.01245 215.4214 44.75708 215.9035 43.46460 216.3856 42.52002 216.8678 43.67065 217.3499 48.34119 217.8320 50.12866 218.3141 47.26196 218.7962 41.65417 219.2783 39.65698 219.7605 42.77588 220.2426 46.62378 220.7247 48.89990 221.2068 49.18799 221.6889 48.94360 222.1710 47.99634 222.6532 46.61963 223.1353 45.70410 223.6174 45.65771 224.0995 45.47046 224.5816 44.45361 225.0637 41.81519 225.5459 40.55566 226.0280 41.27026 226.5101 43.33789 226.9922 44.74219 227.4743 45.13477 227.9564 45.44604 228.4386 46.27856 228.9207 48.20288 229.4028 49.06177 229.8849 48.52710 230.3670 46.95752 230.8492 45.33398 231.3313 43.41772 231.8134 41.80200 232.2955 40.70947 232.7776 39.99902 233.2597 40.32300 233.7419 42.52612 234.2240 45.59131 234.7061 46.57251 235.1882 44.21777 235.6703 41.77612 236.1524 40.38721 236.6346 40.40137 237.1167 41.50537 237.5988 44.30908 238.0809 47.97974 238.5630 50.58691 239.0451 51.49609 239.5273 52.18286 240.0094 53.11060 240.4915 54.00464 240.9736 55.88867 241.4557 59.67065 241.9378 63.96875 242.4200 65.77905 242.9021 63.65820 243.3842 61.27686 243.8663 59.98340 244.3484 60.06763 244.8306 60.36865 245.3127 60.96777 245.7948 61.72485 246.2769 62.14551 246.7590 60.97217 247.2411 61.26807 247.7233 65.09399 248.2054 74.58398 248.6875 79.53174 249.1696 77.62451 249.6517 72.71899 250.1338 71.11646 250.6160 74.24976 251.0981 78.18481 251.5802 81.91553 252.0623 85.64355 252.5444 88.17334 253.0265 88.58057 253.5087 88.54541 253.9908 90.62939 254.4729 96.17432 254.9550 101.2002 255.4371 104.5342 255.9192 105.9426 256.4014 107.1382 256.8835 107.6560 257.3656 108.4214 257.8477 110.9443 258.3298 116.5132 258.8120 121.0222 259.2941 123.1299 259.7762 122.6038 260.2583 122.6555 260.7404 123.2756 261.2225 124.4885 261.7047 126.5029 262.1868 129.7654 262.6689 132.5342 263.1510 134.0823 263.6331 134.4148 264.1152 136.5300 264.5974 141.9470 265.0795 146.7627 265.5616 146.1909 266.0437 137.8076 266.5258 132.3799 267.0079 132.4316 267.4901 137.3779 267.9722 142.1404 268.4543 147.2844 268.9364 151.3284 269.4185 152.6287 269.9006 150.4932 270.3828 149.0327 270.8649 148.9668 271.3470 150.2021 271.8291 151.7363 272.3112 153.2639 272.7933 155.5120 273.2755 159.1975 273.7576 164.5417 274.2397 169.4329 274.7218 173.7800 275.2039 177.3667 275.6860 179.2373 276.1682 178.8408 276.6503 178.6418 277.1324 180.6255 277.6145 184.9812 278.0966 188.7083 278.5787 191.0503 279.0609 193.0291 279.5430 197.3506 280.0251 204.6526 280.5072 211.5273 280.9893 215.8677 281.4715 217.6038 281.9536 219.7285 282.4357 222.6445 282.9178 225.1245 283.3999 224.7368 283.8820 221.4089 284.3642 217.2686 284.8463 212.7520 285.3284 207.8645 285.8105 204.0894 286.2926 201.5208 286.7747 199.2043 287.2569 196.0012 287.7390 191.9021 288.2211 187.1443 288.7032 182.0449 289.1853 176.3489 289.6674 168.3464 290.1496 157.6221 290.6317 147.5332 291.1138 142.9495 291.5959 143.0767 292.0780 141.6694 292.5602 136.5176 293.0423 128.6841 293.5244 119.2666 294.0065 108.1631 294.4886 99.31201 294.9707 98.88794 295.4529 104.2708 295.9350 105.5444 296.4171 97.92749 296.8992 86.92212 297.3813 83.26904 297.8634 86.38745 298.3456 89.42847 298.8277 86.76196 299.3098 80.22510 299.7919 73.57471 300.2740 67.20264 300.7561 61.77148 301.2383 58.87671 301.7204 58.07007 302.2025 57.23389 302.6846 55.67993 303.1667 53.13721 303.6488 48.48193 304.1310 40.63647 304.6131 33.59790 305.0952 32.79102 305.5773 36.24121 306.0594 38.59766 306.5415 35.96167 307.0237 31.33862 307.5058 27.85938 307.9879 25.90698 308.4700 24.50684 308.9521 22.97485 309.4343 21.46606 309.9164 20.25659 310.3985 19.64795 310.8806 19.19385 311.3627 18.60352 311.8448 17.90625 312.3270 17.08838 312.8091 15.79858 313.2912 14.47144 313.7733 13.62817 314.2554 14.75439 314.7375 15.36548 315.2197 13.46704 315.7018 9.421387 316.1839 6.310791 316.6660 5.376709 317.1481 6.050293 317.6302 7.994873 318.1124 13.59326 318.5945 17.39038 319.0766 16.31543 319.5587 11.68384 320.0408 8.084473 320.5229 7.670654 321.0051 8.171875 321.4872 8.392090 321.9693 8.188965 322.4514 7.577637 322.9335 6.161621 323.4156 4.371582 323.8978 3.039063 324.3799 2.384277 324.8620 2.147949 325.3441 2.243896 325.8262 2.618652 326.3083 3.425049 326.7905 6.023193 327.2726 8.639404 327.7547 9.043945 328.2368 4.763428 328.7189 0.7907710 329.2010 1.990967 329.6832 3.510254 330.1653 4.538086 330.6474 4.673828 331.1295 4.604004 331.6116 4.923828 332.0938 6.361816 332.5759 6.985352 333.0580 6.076660 333.5401 3.951660 334.0222 3.327637 334.5043 5.422119 334.9865 7.326904 335.4686 6.927979 335.9507 2.609131 336.4328 0.5231930 336.9149 1.695313 337.3970 4.928955 337.8792 7.228760 338.3613 8.670410 338.8434 8.979492 339.3255 7.423828 339.8076 3.479736 340.2898 1.610840 340.7719 2.187500 341.2540 4.063232 341.7361 5.809814 342.2182 7.469971 342.7003 8.475586 343.1825 8.548096 343.6646 7.761963 344.1467 6.528809 344.6288 4.685059 345.1109 3.121826 345.5930 3.314453 346.0752 5.025146 346.5573 5.274902 347.0394 2.562744 347.5215 1.328857 348.0036 1.922363 348.4857 0.7248540 348.9679 3.087646 349.4500 1.967285 349.9321 1.548096 350.4142 4.425049 350.8963 6.342041 351.3784 7.188965 351.8606 6.029053 352.3427 3.397217 352.8248 1.283936 353.3069 1.532227 353.7890 2.695313 354.2711 2.503418 354.7533 0.5942380 355.2354 0.8920900 355.7175 0.6647950 356.1996 3.811523 356.6817 6.013672 357.1638 5.846436 357.6460 4.577393 358.1281 2.501709 358.6102 0.2204590 359.0923 1.809082 359.5744 0.3068850 360.0565 2.399658 360.5387 4.494873 361.0208 5.407959 361.5029 5.732422 361.9850 5.583740 362.4671 5.028809 362.9492 4.228027 363.4314 2.977539 363.9135 1.699463 364.3956 0.6577150 364.8777 2.7832000E-02 365.3598 0.6574710 365.8419 1.622070 366.3241 2.659180 366.8062 3.466309 367.2883 4.432373 367.7704 4.760742 368.2526 3.880371 368.7347 1.392090 369.2168 1.8310999E-02 369.6989 1.256104 370.1810 2.718750 370.6631 2.379883 371.1453 1.224121 371.6274 4.441650 372.1095 6.602539 372.5916 7.969727 373.0737 10.29858 373.5558 14.51221 374.0380 18.26514 374.5201 20.11353 375.0022 19.18384 375.4843 19.27686 375.9664 20.44946 376.4485 22.70166 376.9307 26.65161 377.4128 32.79248 377.8949 38.23438 378.3770 41.04541 378.8591 41.45679 379.3412 45.09692 379.8234 52.54565 380.3055 60.96924 380.7876 67.11963 381.2697 71.13843 381.7518 74.35156 382.2339 76.36133 382.7161 78.43628 383.1982 84.43042 383.6803 94.16626 384.1624 103.9548 384.6445 109.0769 385.1266 112.1108 385.6088 120.1592 386.0909 135.1318 386.5730 152.1780 387.0551 165.2966 387.5372 175.7573 388.0193 187.3154 388.5015 202.3115 388.9836 219.1091 389.4657 235.9736 389.9478 252.7200 390.4299 269.9224 390.9120 287.6614 391.3942 306.3906 391.8763 326.1924 392.3584 347.4458 392.8405 369.1958 393.3226 389.9827 393.8047 410.8225 394.2869 435.0654 394.7690 465.8735 395.2511 498.8206 395.7332 531.1055 396.2154 560.8416 396.6975 593.0469 397.1796 629.7493 397.6617 670.1096 398.1438 711.9119 398.6259 754.0310 399.1081 798.3630 399.5902 846.2566 400.0723 898.4688 400.5544 949.0059 401.0365 994.6108 401.5186 1041.250 402.0008 1093.588 402.4829 1156.021 402.9650 1216.550 403.4471 1274.266 403.9292 1329.061 404.4113 1380.775 404.8935 1432.600 405.3756 1475.472 405.8577 1503.693 406.3398 1515.768 406.8219 1523.113 407.3040 1527.452 407.7862 1524.714 408.2683 1508.419 408.7504 1478.482 409.2325 1440.097 409.7146 1392.893 410.1967 1339.423 410.6789 1284.315 411.1610 1227.542 411.6431 1170.513 412.1252 1113.416 412.6073 1057.272 413.0894 1005.369 413.5716 959.5347 414.0537 917.9934 414.5358 879.1931 415.0179 843.4863 415.5000 810.8076 415.9821 780.8562 416.4643 754.3699 416.9464 733.3291 417.4285 718.2866 417.9106 703.7183 418.3927 685.7915 418.8748 666.2891 419.3570 647.6460 419.8391 628.9761 420.3212 612.7629 420.8033 601.4280 421.2854 593.9355 421.7675 585.1333 422.2497 571.1946 422.7318 557.2925 423.2139 546.4082 423.6960 540.1069 424.1781 534.2632 424.6602 527.6160 425.1424 521.5046 425.6245 517.9448 426.1066 517.6670 426.5887 519.1304 427.0709 522.1575 427.5530 526.7053 428.0351 532.0837 428.5172 538.8333 428.9993 545.7979 429.4814 552.3958 429.9636 558.9993 430.4457 563.5535 430.9278 565.5200 431.4099 565.6814 431.8920 566.0024 432.3741 566.7139 432.8563 565.8403 433.3384 562.1187 433.8205 555.8706 434.3026 549.7021 434.7847 543.7671 435.2668 536.6033 435.7490 526.0176 436.2311 512.7717 436.7132 499.9871 437.1953 488.9080 437.6774 478.0200 438.1595 464.7104 438.6417 449.4998 439.1238 434.5232 439.6059 420.2998 440.0880 407.3811 440.5701 396.9639 441.0522 389.5540 441.5344 381.7954 442.0165 370.2351 442.4986 357.5457 442.9807 347.0496 443.4628 341.4673 443.9449 336.6829 444.4271 330.8879 444.9092 324.3733 445.3913 318.9348 445.8734 315.0833 446.3555 312.4133 446.8376 310.9106 447.3198 311.5527 447.8019 311.6509 448.2840 310.3789 448.7661 308.8457 449.2482 308.5854 449.7303 309.8394 450.2125 311.8721 450.6946 314.7981 451.1767 318.5688 451.6588 321.8020 452.1409 324.3328 452.6230 326.7083 453.1052 329.3240 453.5873 332.0847 454.0694 334.0752 454.5515 335.1108 455.0337 336.0593 455.5158 337.7974 455.9979 340.2627 456.4800 343.5903 456.9621 349.8936 457.4442 356.2930 457.9264 355.3628 458.4085 347.5596 458.8906 339.3125 459.3727 336.6382 459.8548 336.5850 460.3369 334.8682 460.8191 330.7043 461.3012 325.3108 461.7833 318.3064 462.2654 310.4758 462.7475 303.6086 463.2296 298.7007 463.7118 295.0276 464.1939 292.8794 464.6760 292.2190 465.1581 289.9561 465.6402 283.3169 466.1223 275.6013 466.6045 269.1926 467.0866 267.3108 467.5687 263.1643 468.0508 254.0278 468.5329 242.5957 469.0150 234.8232 469.4972 232.1064 469.9793 231.1155 470.4614 231.7385 470.9435 234.2332 471.4256 233.3394 471.9077 228.4358 472.3899 221.4990 472.8720 213.3833 473.3541 203.7065 473.8362 197.2158 474.3183 195.3457 474.8004 195.6606 475.2826 192.9180 475.7647 187.3723 476.2468 182.7278 476.7289 181.3569 477.2110 182.0928 477.6931 182.6506 478.1753 182.9937 478.6574 182.8064 479.1395 180.3950 479.6216 177.6738 480.1037 177.6907 480.5858 182.2412 481.0680 187.8401 481.5501 193.0457 482.0322 197.5662 482.5143 200.7021 482.9964 201.4585 483.4786 201.4626 483.9607 201.5193 484.4428 201.7246 484.9249 201.4460 485.4070 200.4883 485.8892 199.0820 486.3713 197.4248 486.8534 197.1250 487.3355 194.1985 487.8176 187.5168 488.2997 178.4917 488.7819 169.8044 489.2640 161.0911 489.7461 153.5190 490.2282 148.2817 490.7103 145.0066 491.1924 137.7524 491.6746 125.7197 492.1567 112.7422 492.6388 101.8181 493.1209 92.76880 493.6030 85.34546 494.0851 79.52710 494.5673 74.89771 495.0494 71.99268 495.5315 70.07227 496.0136 66.57104 496.4957 57.91431 496.9778 48.46973 497.4600 43.81592 497.9421 43.49658 498.4242 42.52808 498.9063 37.81738 499.3884 31.23169 499.8705 23.79224 500.3527 14.36133 500.8348 7.592285 501.3169 7.493896 501.7990 10.52222 502.2811 11.69922 502.7632 8.681641 503.2454 5.326904 503.7275 2.343750 504.2096 0.2639160 504.6917 2.711670 505.1738 4.894287 505.6559 6.975342 506.1381 9.066406 506.6202 11.25586 507.1023 12.89673 507.5844 13.84058 508.0665 14.43726 508.5486 15.29004 509.0308 16.41943 509.5129 17.11353 509.9950 17.48584 510.4771 17.11743 510.9592 14.14697 511.4413 8.981201 511.9235 4.906738 512.4056 5.223877 512.8877 7.566162 513.3698 8.547607 513.8519 7.929443 514.3340 6.152832 514.8162 1.458496 515.2983 3.459717 515.7804 5.225342 516.2625 0.2690430 516.7446 5.047119 517.2267 4.536377 517.7089 0.8186040 518.1910 0.9235840 518.6731 2.840088 519.1552 6.380371 519.6373 7.325684 520.1194 5.328369 520.6016 4.365234 521.0837 5.186768 521.5658 6.287842 522.0479 6.707764 522.5300 6.545654 523.0121 5.463135 523.4943 3.326416 523.9764 0.4584960 524.4585 3.141846 524.9406 7.438965 525.4227 10.23389 525.9048 9.714600 526.3870 7.645020 526.8691 9.028076 527.3513 13.66040 527.8334 18.12915 528.3155 19.93530 528.7976 20.12866 529.2797 19.81250 529.7618 18.87427 530.2440 19.06201 530.7261 22.41284 531.2082 27.34424 531.6903 31.74902 532.1724 34.17993 532.6545 36.81812 533.1367 40.89307 533.6188 45.85742 534.1009 49.97119 534.5830 52.01099 535.0651 54.05176 535.5472 56.73047 536.0294 60.17603 536.5115 63.68262 536.9936 67.09839 537.4757 70.81641 537.9578 74.82300 538.4399 78.88403 538.9221 85.45288 539.4042 95.73779 539.8863 107.1235 540.3684 114.4221 540.8505 118.0039 541.3326 122.3569 541.8148 129.5007 542.2969 138.3816 542.7790 147.8892 543.2611 157.8301 543.7432 167.0193 544.2253 174.0620 544.7075 180.2742 545.1896 186.7185 545.6717 193.3589 546.1538 201.3127 546.6359 213.9890 547.1180 227.1023 547.6002 235.9084 548.0823 235.8132 548.5644 235.3574 549.0465 235.6108 549.5286 236.5793 550.0107 238.2363 550.4929 240.4797 550.9750 243.5840 551.4571 248.2974 551.9392 254.6423 552.4213 257.4275 552.9034 255.5862 553.3856 253.5532 553.8677 256.3193 554.3498 263.1855 554.8319 264.6663 555.3140 258.6851 555.7961 251.3918 556.2783 251.1797 556.7604 256.2283 557.2425 261.4309 557.7246 264.8210 558.2067 267.7168 558.6888 272.0647 559.1710 277.1677 559.6531 280.5051 560.1352 279.5413 560.6173 277.4819 561.0994 276.3918 561.5815 276.6929 562.0637 275.8372 562.5458 273.6460 563.0279 269.6982 563.5100 263.6951 563.9921 254.6926 564.4742 245.1055 564.9564 234.9146 565.4385 224.2700 565.9206 213.2991 566.4027 201.9214 566.8848 190.6084 567.3669 179.4478 567.8491 168.5652 568.3312 158.8240 568.8133 150.3774 569.2954 142.4448 569.7775 134.3530 570.2596 126.1028 570.7418 118.1006 571.2239 110.4158 571.7060 103.4421 572.1881 97.71777 572.6702 92.98730 573.1523 88.64307 573.6345 84.37793 574.1166 80.16455 574.5987 76.42480 575.0808 72.87061 575.5629 68.63013 576.0450 61.07227 576.5272 55.10596 577.0093 52.96338 577.4914 53.87915 577.9735 51.35815 578.4556 43.18066 578.9377 35.91211 579.4199 33.55933 579.9020 36.32153 580.3841 36.50708 580.8662 33.78320 581.3483 30.91748 581.8304 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