#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:43:24 +0300 (Thu, 07 Jun 2018) $ #$Revision: 956 $ #$URL: svn://172.16.1.111/rod/cif/1/00/04/1000422.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_1000422 loop_ _publ_author_name 'Weber, S. U.' 'Grodzicki, M.' 'Lottermoser, W.' 'Redhammer, G. J.' 'Tippelt, G.' 'Ponahlo, J.' 'Amthauer, G.' _publ_section_title ; 57Fe Mossbauer spectroscopy, X-ray single-crystal diffractometry, and electronic structure calculations on natural alexandrite Locality: Malyshevo near Terem Tschanka, Sverdlovsk, Ural, Russia Note: changed O1(z) from .788822 to .78822 ; _journal_name_full 'Physics and Chemistry of Minerals' _journal_page_first 507 _journal_page_last 515 _journal_paper_doi 10.1007/s00269-007-0166-6 _journal_volume 34 _journal_year 2007 _chemical_compound_source R110103 _chemical_formula_sum 'Al1.98 Be Cr0.02 O4' _chemical_name_mineral Chrysoberyl _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 9.4082 _cell_length_b 5.4790 _cell_length_c 4.4288 _cell_volume 228.294 _exptl_crystal_density_diffrn 3.709 _cod_original_formula_sum 'Al1.98 Cr.02 Be O4' _cod_database_code 9010926 _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 R110103.rod _rod_data_source.block 3500000 _rod_database.code 1000422 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 9010926 COD http://www.crystallography.net/cod/9010926.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 176.7911 0.0000000E+00 177.2732 5.058655 177.7553 9.055847 178.2374 10.44531 178.7195 10.53839 179.2017 9.480530 179.6838 8.105713 180.1659 6.657837 180.6480 5.120972 181.1301 3.730408 181.6122 2.478821 182.0944 1.196655 182.5765 0.3436280 183.0586 0.6545410 183.5407 2.017029 184.0228 3.733948 184.5049 4.504944 184.9871 4.147217 185.4692 3.226868 185.9513 1.834534 186.4334 0.9505000 186.9155 1.510864 187.3976 2.917908 187.8798 4.015137 188.3619 4.920471 188.8440 5.497620 189.3261 4.977478 189.8082 3.327576 190.2903 1.665466 190.7725 0.2511600 191.2546 0.7648320 191.7367 0.2355960 192.2188 2.184387 192.7009 5.244507 193.1830 6.931946 193.6652 7.097961 194.1473 6.996826 194.6294 8.115417 195.1115 9.628601 195.5936 9.634521 196.0757 8.030334 196.5579 5.753662 197.0400 5.116699 197.5221 6.307617 198.0042 7.911682 198.4863 8.785645 198.9684 9.888977 199.4506 10.20844 199.9327 9.545593 200.4148 8.406372 200.8969 7.935303 201.3790 8.092773 201.8611 8.306824 202.3433 8.678223 202.8254 9.646179 203.3075 10.14606 203.7896 10.17047 204.2717 10.07581 204.7538 9.726501 205.2360 8.957336 205.7181 8.136475 206.2002 7.547668 206.6823 7.237549 207.1644 6.912781 207.6465 6.609253 208.1287 6.232910 208.6108 5.470947 209.0929 4.051086 209.5750 2.774597 210.0571 2.389709 210.5392 3.214844 211.0214 3.370544 211.5035 2.387207 211.9856 0.7174070 212.4677 0.1799320 212.9498 1.267334 213.4319 2.379089 213.9141 2.451477 214.3962 1.149170 214.8783 0.1074830 215.3604 0.4567260 215.8425 0.6138920 216.3246 0.8714600 216.8067 1.312256 217.2889 1.773254 217.7710 2.296509 218.2531 3.163513 218.7352 3.127686 219.2173 1.780090 219.6994 0.5263670 220.1816 2.140686 220.6637 2.906006 221.1458 3.262939 221.6279 3.460083 222.1100 3.487000 222.5921 3.341980 223.0743 3.019348 223.5564 2.515503 224.0385 1.783936 224.5206 0.6602780 225.0027 0.3130490 225.4848 0.7611080 225.9670 0.4031370 226.4491 0.1181030 226.9312 8.3374001E-02 227.4133 0.1987300 227.8954 5.6150001E-03 228.3775 0.9750980 228.8597 1.617371 229.3418 1.059265 229.8239 1.610535 230.3060 3.305298 230.7881 3.405701 231.2702 2.295593 231.7524 1.788208 232.2345 1.934265 232.7166 2.620300 233.1987 3.852478 233.6808 5.921631 234.1629 7.830505 234.6451 10.32617 235.1272 12.58594 235.6093 14.65546 236.0914 16.78741 236.5735 18.40308 237.0556 19.06671 237.5378 18.14996 238.0199 17.68500 238.5020 17.96088 238.9841 18.78888 239.4662 19.31879 239.9483 19.03229 240.4305 19.19348 240.9126 20.66418 241.3947 24.58588 241.8768 27.33563 242.3589 28.60089 242.8410 28.61615 243.3232 28.16620 243.8053 27.35516 244.2874 25.92432 244.7695 23.61292 245.2516 19.59363 245.7337 16.48987 246.2159 14.52222 246.6980 13.46387 247.1801 12.69574 247.6622 12.26642 248.1443 11.98553 248.6264 11.80286 249.1086 11.78821 249.5907 11.65662 250.0728 11.44391 250.5549 11.11285 251.0370 10.45789 251.5191 8.860168 252.0013 7.903809 252.4834 8.552002 252.9655 11.97510 253.4476 13.93817 253.9297 13.90515 254.4118 12.63013 254.8940 11.77405 255.3761 11.44250 255.8582 11.38470 256.3403 11.51379 256.8224 11.83820 257.3046 12.33020 257.7867 13.15668 258.2688 14.00238 258.7509 14.21606 259.2330 13.54138 259.7151 12.76202 260.1973 12.15466 260.6794 11.77045 261.1615 11.39594 261.6436 10.98352 262.1257 10.63129 262.6078 10.56366 263.0900 10.95441 263.5721 11.26318 264.0542 11.25323 264.5363 10.84320 265.0184 10.72601 265.5005 10.94989 265.9827 11.43042 266.4648 12.18018 266.9469 13.46796 267.4290 14.18487 267.9111 13.77423 268.3932 12.14685 268.8754 11.17419 269.3575 10.94867 269.8396 11.14581 270.3217 11.52618 270.8038 12.26495 271.2859 12.74951 271.7681 12.64917 272.2502 11.96167 272.7323 11.66241 273.2144 11.87237 273.6965 12.29321 274.1786 12.59912 274.6608 12.76953 275.1429 12.87799 275.6250 12.98987 276.1071 13.04944 276.5892 12.78662 277.0714 12.22278 277.5535 11.67053 278.0356 11.17682 278.5177 10.68457 278.9998 10.56860 279.4819 11.06915 279.9641 11.96344 280.4462 12.26727 280.9283 11.90765 281.4104 11.24237 281.8925 10.47131 282.3746 9.583862 282.8568 8.785095 283.3389 8.203552 283.8210 7.766602 284.3031 6.944519 284.7852 5.655823 285.2673 4.724854 285.7495 4.975281 286.2316 6.255859 286.7137 7.181030 287.1958 7.675781 287.6779 7.848511 288.1600 7.561218 288.6422 6.784729 289.1243 5.994812 289.6064 5.488525 290.0885 5.234619 290.5706 5.050171 291.0527 4.829285 291.5349 4.864014 292.0170 5.961609 292.4991 7.980896 292.9812 9.565613 293.4633 9.638794 293.9454 8.654724 294.4276 8.084290 294.9097 8.067688 295.3918 8.208313 295.8739 7.992004 296.3560 7.500793 296.8381 7.075989 297.3203 6.737000 297.8024 6.605774 298.2845 7.040222 298.7666 8.096069 299.2487 9.327637 299.7308 10.41077 300.2130 11.31219 300.6951 11.93982 301.1772 12.30286 301.6593 12.35077 302.1414 11.79535 302.6235 10.64911 303.1057 9.614014 303.5878 9.406250 304.0699 9.731750 304.5520 10.06158 305.0341 10.24469 305.5162 10.34399 305.9984 10.53760 306.4805 10.77545 306.9626 10.70044 307.4447 9.450317 307.9268 7.930908 308.4089 7.455322 308.8911 8.986450 309.3732 10.67151 309.8553 10.81311 310.3374 9.818115 310.8195 9.046326 311.3016 9.793518 311.7838 10.82153 312.2659 10.93103 312.7480 9.553955 313.2301 8.047241 313.7122 6.998169 314.1943 6.388367 314.6765 6.212158 315.1586 6.876160 315.6407 7.686951 316.1228 8.222168 316.6049 8.394897 317.0870 8.418396 317.5692 8.242432 318.0513 8.016174 318.5334 7.950012 319.0155 8.628052 319.4976 9.042969 319.9797 8.520447 320.4619 6.913208 320.9440 5.716675 321.4261 5.840942 321.9082 6.376465 322.3903 6.466187 322.8724 5.572937 323.3546 4.580688 323.8367 3.514526 324.3188 2.430115 324.8009 1.938049 325.2830 2.833984 325.7651 3.910645 326.2473 4.404053 326.7294 3.919067 327.2115 3.260925 327.6936 2.155823 328.1757 0.8377690 328.6578 0.4135740 329.1400 1.706055 329.6221 3.090881 330.1042 3.921021 330.5863 3.823853 331.0684 3.982910 331.5505 4.488403 332.0327 5.220947 332.5148 5.922791 332.9969 6.505798 333.4790 7.141113 333.9611 7.890869 334.4432 8.766724 334.9254 9.669373 335.4075 10.87683 335.8896 11.83569 336.3717 11.56506 336.8538 9.313599 337.3359 7.652405 337.8180 7.385254 338.3001 8.488586 338.7823 9.672363 339.2644 10.99335 339.7465 12.28601 340.2286 13.45184 340.7107 14.53467 341.1928 15.19867 341.6750 15.14111 342.1571 14.69733 342.6392 15.29181 343.1213 17.09528 343.6034 19.14392 344.0855 20.73334 344.5677 21.90503 345.0498 23.31012 345.5319 24.83490 346.0140 26.76239 346.4961 29.86829 346.9782 34.12299 347.4604 38.86078 347.9425 43.86011 348.4246 49.09918 348.9067 54.44702 349.3888 60.00085 349.8709 64.77203 350.3531 68.06561 350.8352 69.76312 351.3173 69.36566 351.7994 64.91327 352.2815 58.77087 352.7636 54.87640 353.2458 53.22888 353.7279 52.52008 354.2100 52.41711 354.6921 52.38568 355.1742 51.51239 355.6563 49.40948 356.1385 46.44659 356.6206 42.68829 357.1027 38.23157 357.5848 33.71295 358.0669 29.08856 358.5490 24.75232 359.0312 21.11530 359.5133 18.32214 359.9954 16.00214 360.4775 13.89844 360.9596 12.10468 361.4417 10.84912 361.9239 10.71979 362.4060 10.76428 362.8881 10.40930 363.3702 9.500061 363.8523 8.719421 364.3344 8.147400 364.8166 7.869263 365.2987 7.978394 365.7808 9.098267 366.2629 10.01257 366.7450 10.26520 367.2271 9.854065 367.7093 9.662659 368.1914 9.869873 368.6735 10.31970 369.1556 10.86755 369.6377 11.41425 370.1198 12.05566 370.6020 13.23138 371.0841 14.57397 371.5662 14.62714 372.0483 12.49103 372.5304 10.16748 373.0125 8.483887 373.4947 7.718689 373.9768 6.803955 374.4589 5.597168 374.9410 4.339111 375.4231 3.477600 375.9052 3.166504 376.3874 2.823730 376.8695 2.257568 377.3516 1.476624 377.8337 0.8336180 378.3158 0.2628170 378.7979 3.9670002E-03 379.2801 0.6021730 379.7622 2.170715 380.2443 2.768005 380.7264 1.675110 381.2085 0.3432620 381.6906 1.253479 382.1728 1.047546 382.6549 0.4376220 383.1370 0.2937620 383.6191 1.064087 384.1012 1.573792 384.5833 1.806824 385.0655 1.666321 385.5476 0.5529170 386.0297 1.188843 386.5118 2.210327 386.9939 1.147095 387.4760 0.7346800 387.9582 1.496399 388.4403 1.095337 388.9224 0.5450440 389.4045 0.7125850 389.8866 1.252136 390.3687 1.662048 390.8509 1.578369 391.3330 1.544128 391.8151 1.915100 392.2972 2.658752 392.7793 3.633789 393.2614 4.925232 393.7436 6.317932 394.2257 7.667358 394.7078 8.877075 395.1899 10.18292 395.6720 11.34369 396.1541 12.70038 396.6363 14.80432 397.1184 20.64429 397.6005 24.58856 398.0826 24.08246 398.5647 18.44940 399.0468 13.20795 399.5290 8.473999 400.0111 4.566956 400.4932 1.741089 400.9753 0.6577150 401.4574 0.2382810 401.9395 1.173889 402.4217 2.040833 402.9038 2.253357 403.3859 1.444580 403.8680 0.5138550 404.3501 0.1912230 404.8322 0.7727660 405.3144 0.6503300 405.7965 0.5088500 406.2786 1.974670 406.7607 2.485291 407.2428 1.870972 407.7249 1.238037 408.2071 0.9784550 408.6892 1.021362 409.1713 0.9203490 409.6534 0.6679080 410.1355 0.3273320 410.6176 2.7039001E-02 411.0998 0.2761230 411.5819 0.9636840 412.0640 2.369019 412.5461 3.745605 413.0282 3.536194 413.5103 2.012329 413.9925 0.7817990 414.4746 0.9667360 414.9567 1.969238 415.4388 2.871704 415.9209 3.592651 416.4030 4.360046 416.8852 5.398560 417.3673 6.618103 417.8494 7.871216 418.3315 9.323425 418.8136 10.62836 419.2957 11.58130 419.7779 12.19989 420.2600 12.63074 420.7421 12.69073 421.2242 12.74866 421.7063 13.25879 422.1884 15.38721 422.6706 15.94537 423.1527 12.91223 423.6348 7.934021 424.1169 4.104126 424.5990 2.540527 425.0811 1.490601 425.5633 0.4112550 426.0454 0.7943730 426.5275 1.481567 427.0096 1.423767 427.4917 1.052368 427.9738 0.7484130 428.4560 0.7398070 428.9381 0.3308110 429.4202 0.6638180 429.9023 2.074890 430.3844 3.523071 430.8665 5.220520 431.3487 6.319580 431.8308 6.046692 432.3129 4.295837 432.7950 3.469604 433.2771 3.687195 433.7592 4.616760 434.2414 6.294861 434.7235 8.600220 435.2056 9.947510 435.6877 9.326721 436.1698 7.801514 436.6519 7.793274 437.1341 9.239380 437.6162 10.76514 438.0983 11.02490 438.5804 10.75415 439.0625 11.27722 439.5446 12.92609 440.0268 14.96948 440.5089 16.91040 440.9910 18.73987 441.4731 20.40436 441.9552 21.94971 442.4373 23.28699 442.9195 23.94635 443.4016 23.96661 443.8837 24.94080 444.3658 27.94183 444.8479 32.09143 445.3300 36.64319 445.8122 43.08429 446.2943 47.65564 446.7764 49.87195 447.2585 49.80396 447.7406 47.61871 448.2227 41.92908 448.7049 35.48108 449.1870 28.63208 449.6691 21.14996 450.1512 15.04205 450.6333 10.49609 451.1154 7.205322 451.5976 5.012146 452.0797 4.151306 452.5618 3.747559 453.0439 3.826782 453.5260 4.211548 454.0081 4.314880 454.4903 4.098206 454.9724 3.872986 455.4545 3.671021 455.9366 3.550110 456.4187 4.036133 456.9008 5.215820 457.3830 6.567688 457.8651 7.447021 458.3472 7.961792 458.8293 8.465149 459.3114 9.056152 459.7935 9.624634 460.2757 10.37421 460.7578 11.17328 461.2399 11.27850 461.7220 9.414368 462.2041 7.039551 462.6862 5.445251 463.1684 4.800171 463.6505 4.973022 464.1326 6.911438 464.6147 9.363647 465.0968 10.73090 465.5789 9.024475 466.0611 7.642334 466.5432 7.518677 467.0253 8.645020 467.5074 10.42102 467.9895 13.66571 468.4716 16.84796 468.9538 19.09808 469.4359 19.34863 469.9180 20.91809 470.4001 24.02747 470.8822 28.30347 471.3643 33.28381 471.8465 39.09698 472.3286 45.15131 472.8107 50.97626 473.2928 56.82233 473.7749 64.61041 474.2570 74.31531 474.7392 86.06592 475.2213 99.69305 475.7034 115.3668 476.1855 134.9230 476.6676 159.2949 477.1497 185.1317 477.6319 211.6064 478.1140 236.4353 478.5961 251.6989 479.0782 253.9084 479.5603 244.5615 480.0424 221.7301 480.5246 186.7123 481.0067 150.9797 481.4888 118.0710 481.9709 89.65417 482.4530 67.74023 482.9352 53.97778 483.4173 43.52570 483.8994 35.50757 484.3815 29.29785 484.8636 24.04028 485.3457 19.65106 485.8279 16.09674 486.3100 13.55768 486.7921 12.05987 487.2742 10.73199 487.7563 9.913147 488.2384 8.864502 488.7206 7.054138 489.2027 3.871765 489.6848 1.625854 490.1669 0.4486080 490.6490 0.1146850 491.1311 0.4867550 491.6133 1.718933 492.0954 2.536621 492.5775 2.329102 493.0596 1.459473 493.5417 1.358276 494.0238 2.028564 494.5060 2.815552 494.9881 2.984009 495.4702 2.896362 495.9523 3.553162 496.4344 5.168335 496.9165 7.094360 497.3987 8.618225 497.8808 10.00006 498.3629 11.70557 498.8450 13.84650 499.3271 16.44971 499.8092 19.58478 500.2914 23.24841 500.7735 27.13904 501.2556 30.83252 501.7377 35.04077 502.2198 40.80951 502.7019 50.41046 503.1841 56.07367 503.6662 55.58118 504.1483 51.15594 504.6304 45.19934 505.1125 36.17615 505.5946 28.22266 506.0768 21.90466 506.5589 17.11298 507.0410 13.22614 507.5231 10.33154 508.0052 8.084045 508.4873 6.040710 508.9695 4.216736 509.4516 4.294434 509.9337 6.579102 510.4158 9.502441 510.8979 11.44037 511.3800 12.50671 511.8622 13.02460 512.3443 12.67590 512.8264 12.42029 513.3085 13.71600 513.7906 16.26031 514.2728 18.96295 514.7549 20.94324 515.2370 22.99695 515.7191 25.75317 516.2012 29.28259 516.6833 33.44562 517.1655 39.37170 517.6476 45.31195 518.1297 49.78229 518.6118 52.72552 519.0939 53.88141 519.5760 52.58832 520.0582 49.47632 520.5403 46.00549 521.0224 41.26526 521.5045 37.50641 521.9866 35.57434 522.4688 35.45795 522.9509 35.04559 523.4330 34.27216 523.9151 33.33142 524.3972 32.50494 524.8793 31.80963 525.3615 30.37402 525.8436 28.05139 526.3257 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