#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:28:13 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1120 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000550.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_1000550 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 R100130 _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 helium-neon _raman_measurement_device.excitation_laser_wavelength 780 _raman_measurement_device.configuration simple _raman_measurement_device.resolution 4 _raman_measurement_device.power_on_sample 12 _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 R100130.rod _rod_data_source.block 3500000 _rod_database.code 1000550 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 150.8700 0.0000000E+00 151.3521 0.2079540 151.8342 0.6047380 152.3164 0.7939340 152.7985 0.4945580 153.2806 0.1247830 153.7627 1.2207000E-02 154.2448 9.8481998E-02 154.7269 0.2941670 155.2091 0.7992860 155.6912 1.205706 156.1733 1.256426 156.6554 0.9627290 157.1375 0.5868000 157.6196 0.4678970 158.1018 0.7585510 158.5839 1.177168 159.0660 1.071047 159.5481 0.9075660 160.0302 1.172619 160.5123 1.914146 160.9945 2.755224 161.4766 2.987185 161.9587 1.913662 162.4408 1.275614 162.9229 1.450521 163.4050 1.862926 163.8871 1.964865 164.3693 1.555639 164.8514 0.8409920 165.3335 0.3052960 165.8156 6.3583001E-02 166.2977 0.2447490 166.7798 7.6664001E-02 167.2620 0.2609160 167.7441 0.5117590 168.2262 0.6359040 168.7083 0.6781860 169.1904 0.7446770 169.6725 0.8189280 170.1547 0.8941710 170.6368 1.017496 171.1189 1.150747 171.6010 1.156263 172.0831 0.8991890 172.5652 0.5322530 173.0474 0.3729190 173.5295 0.5120160 174.0116 0.6988390 174.4937 0.7728440 174.9758 0.7411750 175.4579 0.7338370 175.9401 0.8579580 176.4222 1.024569 176.9043 1.146589 177.3864 1.216881 177.8685 1.220034 178.3506 1.075014 178.8328 0.6912100 179.3149 0.4919930 179.7970 0.9027560 180.2791 1.429743 180.7612 1.607050 181.2433 1.234514 181.7255 0.5605960 182.2076 9.9454999E-02 182.6897 0.1152000 183.1718 0.1446340 183.6539 7.3354997E-02 184.1360 0.3997310 184.6181 0.7242010 185.1003 1.000866 185.5824 1.196859 186.0645 1.183832 186.5466 0.6435760 187.0287 0.2764050 187.5108 0.2723460 187.9930 0.4639340 188.4751 0.6406880 188.9572 0.6835670 189.4393 0.6204550 189.9214 0.6053810 190.4035 0.6985130 190.8857 0.7730450 191.3678 0.8028070 191.8499 0.7983380 192.3320 0.7717690 192.8141 0.7240490 193.2962 0.6651860 193.7784 0.6778240 194.2605 0.9127290 194.7426 1.045307 195.2247 0.7614330 195.7068 0.2466910 196.1889 9.5752999E-02 196.6711 0.8185250 197.1532 2.138149 197.6353 2.657396 198.1174 1.667946 198.5995 0.6163290 199.0816 0.3125760 199.5638 0.6794010 200.0459 1.201492 200.5280 1.651024 201.0101 2.005287 201.4922 2.287201 201.9743 2.520340 202.4565 2.665695 202.9386 2.671345 203.4207 2.535048 203.9028 2.366495 204.3849 2.206369 204.8670 2.053452 205.3492 1.909847 205.8313 1.739941 206.3134 1.637222 206.7955 1.751038 207.2776 2.131002 207.7597 2.514996 208.2419 2.907387 208.7240 3.221245 209.2061 3.284794 209.6882 2.998259 210.1703 2.565159 210.6524 2.340347 211.1346 2.404037 211.6167 2.474665 212.0988 2.371883 212.5809 2.274401 213.0630 2.427862 213.5451 2.971657 214.0273 3.642508 214.5094 3.786581 214.9915 2.998394 215.4736 2.380674 215.9557 2.141872 216.4378 2.152445 216.9200 2.340616 217.4021 2.683479 217.8842 3.086576 218.3663 3.250267 218.8484 2.830683 219.3305 2.636967 219.8127 2.994627 220.2948 3.543941 220.7769 3.873390 221.2590 3.769598 221.7411 3.318558 222.2232 2.914577 222.7054 2.456320 223.1875 2.215364 223.6696 2.357222 224.1517 2.657307 224.6338 2.904081 225.1159 2.996473 225.5980 2.944777 226.0802 2.793711 226.5623 2.263397 227.0444 1.972540 227.5265 2.166256 228.0086 2.563795 228.4907 2.788132 228.9729 2.672951 229.4550 2.368221 229.9371 2.266008 230.4192 2.470371 230.9013 2.693130 231.3834 2.919111 231.8656 3.133129 232.3477 3.311834 232.8298 3.445730 233.3119 3.541122 233.7940 3.594639 234.2761 3.559904 234.7583 3.598288 235.2404 3.744072 235.7225 3.989843 236.2046 4.295345 236.6867 4.620590 237.1688 5.076452 237.6510 5.978878 238.1331 7.407124 238.6152 8.668207 239.0973 9.533648 239.5794 10.06870 240.0615 10.38475 240.5437 10.47420 241.0258 10.41855 241.5079 10.36942 241.9900 10.33768 242.4721 10.10438 242.9542 9.485023 243.4364 8.593134 243.9185 7.698875 244.4006 6.825558 244.8827 6.015940 245.3648 5.312120 245.8469 4.706469 246.3290 4.177357 246.8112 3.816179 247.2933 3.532276 247.7754 2.990026 248.2575 1.974438 248.7396 0.9963320 249.2217 0.3811660 249.7039 9.7232997E-02 250.1860 8.7664001E-02 250.6681 0.5575120 251.1502 1.320156 251.6323 1.632044 252.1144 1.215536 252.5966 0.7372840 253.0787 0.6243800 253.5608 0.7762220 254.0429 0.9032060 254.5250 0.8054830 255.0071 0.5656070 255.4893 0.4248500 255.9714 0.4474490 256.4535 0.4724010 256.9356 0.3649650 257.4177 0.2153240 257.8998 0.1851830 258.3820 0.4125190 258.8641 0.8000660 259.3462 0.9938470 259.8283 0.8861810 260.3104 0.7530770 260.7925 0.6112840 261.2747 0.5259190 261.7568 0.6107140 262.2389 0.9205400 262.7210 1.361752 263.2031 1.669178 263.6852 1.910477 264.1674 1.852034 264.6495 1.223471 265.1316 0.4221460 265.6137 0.1380790 266.0958 0.2775940 266.5779 0.1131630 267.0601 0.1075880 267.5422 0.4732400 268.0243 0.7431050 268.5064 0.8254970 268.9885 0.8345530 269.4706 0.8972300 269.9528 1.053062 270.4349 1.192387 270.9170 1.077776 271.3991 0.3992000 271.8812 2.9184001E-02 272.3633 0.3016190 272.8455 0.7186600 273.3276 0.9030480 273.8097 0.7633190 274.2918 0.4554600 274.7739 0.1983070 275.2560 3.3525001E-02 275.7382 0.1473260 276.2202 3.8190000E-03 276.7024 0.1385500 277.1845 9.0560000E-03 277.6666 0.4244360 278.1487 0.8082110 278.6308 0.7641030 279.1129 9.9678002E-02 279.5951 0.3262060 280.0772 0.3498550 280.5593 0.3231490 281.0414 0.3810420 281.5235 0.5555570 282.0056 0.8761880 282.4878 1.432655 282.9699 2.342188 283.4520 2.611277 283.9341 1.514530 284.4162 0.5755200 284.8983 0.5899620 285.3805 1.317862 285.8626 1.979492 286.3447 1.938980 286.8268 1.214733 287.3089 0.9342100 287.7910 1.562527 288.2732 2.097651 288.7553 2.143211 289.2374 1.892878 289.7195 1.772228 290.2016 2.058844 290.6837 2.637867 291.1659 2.863394 291.6480 2.417501 292.1301 1.991457 292.6122 1.644148 293.0943 1.396217 293.5764 1.305243 294.0586 1.403315 294.5407 1.592007 295.0228 1.604397 295.5049 1.231426 295.9870 0.9295120 296.4691 0.7340110 296.9513 0.6086670 297.4334 0.5209770 297.9155 0.4599510 298.3976 0.4214800 298.8797 0.3932020 299.3618 0.3126950 299.8440 0.3828620 300.3261 0.8256410 300.8082 1.277230 301.2903 1.416971 301.7724 1.196760 302.2545 0.8212760 302.7367 0.5139690 303.2188 0.2775140 303.7009 0.1342190 304.1830 0.1226140 304.6651 0.1616160 305.1472 0.2155400 305.6294 0.2753550 306.1115 0.3267650 306.5936 0.3444870 307.0757 0.3194460 307.5578 0.4360540 308.0399 0.9242570 308.5221 1.309593 309.0042 1.351036 309.4863 1.111542 309.9684 0.7325370 310.4505 0.2559090 310.9326 0.2476220 311.4148 0.2416570 311.8969 0.9621120 312.3790 1.801416 312.8611 1.645656 313.3432 0.9278390 313.8253 0.3411270 314.3075 0.2008300 314.7896 0.3692540 315.2717 0.5018010 315.7538 0.5388460 316.2359 0.6315480 316.7180 0.9542450 317.2001 1.266444 317.6823 1.234855 318.1644 0.7739240 318.6465 0.1765690 319.1286 0.1139200 319.6107 8.4611997E-02 320.0928 0.1843530 320.5750 1.1353000E-02 321.0571 0.1402090 321.5392 3.4635998E-02 322.0213 0.5275510 322.5034 1.022279 322.9855 1.197255 323.4677 0.9979490 323.9498 0.7441640 324.4319 0.3093440 324.9140 2.3680000E-02 325.3961 5.9507001E-02 325.8782 0.1339310 326.3604 0.3432130 326.8425 0.4271520 327.3246 0.3909550 327.8067 0.2863810 328.2888 0.1828430 328.7709 0.3809480 329.2531 0.1191520 329.7352 0.9475330 330.2173 1.483143 330.6994 1.415291 331.1815 0.9726180 331.6636 0.7746890 332.1458 1.064104 332.6279 1.310339 333.1100 1.532425 333.5921 1.679777 334.0742 1.648729 334.5563 1.420107 335.0385 1.199730 335.5206 1.301317 336.0027 1.979382 336.4848 2.353823 336.9669 2.265064 337.4490 2.076752 337.9312 1.928459 338.4133 1.889948 338.8954 2.085232 339.3775 2.663307 339.8596 3.671621 340.3417 4.487543 340.8239 4.943300 341.3060 5.405382 341.7881 5.961153 342.2702 6.623131 342.7523 7.371716 343.2344 8.182238 343.7166 9.091288 344.1987 10.28193 344.6808 12.07680 345.1629 13.80832 345.6450 15.31119 346.1271 16.81138 346.6093 18.43845 347.0914 20.18535 347.5735 22.06343 348.0556 24.26426 348.5377 27.61904 349.0198 29.74235 349.5020 30.82326 349.9841 30.79410 350.4662 29.23129 350.9483 26.28490 351.4304 22.72542 351.9125 19.29839 352.3947 15.93259 352.8768 13.25150 353.3589 11.54477 353.8410 10.23536 354.3231 9.215363 354.8052 8.446479 355.2874 7.914893 355.7695 7.641739 356.2516 7.567492 356.7337 7.334316 357.2158 6.722965 357.6979 6.252647 358.1800 5.940504 358.6621 5.861182 359.1443 6.116022 359.6264 6.739351 360.1085 7.511781 360.5906 7.961225 361.0727 7.867332 361.5548 8.032032 362.0370 8.572985 362.5191 9.349612 363.0012 10.32327 363.4833 11.47456 363.9654 12.73517 364.4475 14.07649 364.9297 15.50761 365.4118 16.85054 365.8939 17.89758 366.3760 19.09278 366.8581 20.72897 367.3402 22.63054 367.8224 24.49701 368.3045 26.29362 368.7866 27.78539 369.2687 28.28412 369.7508 27.51769 370.2329 26.36969 370.7151 25.22762 371.1972 23.85700 371.6793 21.88095 372.1614 19.15369 372.6435 16.21938 373.1256 13.69453 373.6078 11.59123 374.0899 9.762501 374.5720 8.141201 375.0541 6.860983 375.5362 6.152731 376.0183 5.949062 376.5005 5.703241 376.9826 4.901062 377.4647 3.762985 377.9468 3.013483 378.4289 2.772406 378.9110 2.724560 379.3932 2.789978 379.8753 2.902063 380.3574 2.921177 380.8395 2.746069 381.3216 2.512503 381.8037 2.396492 382.2859 2.398573 382.7680 2.384516 383.2501 2.302227 383.7322 2.194668 384.2143 2.087893 384.6964 1.956007 385.1786 1.909670 385.6607 2.108887 386.1428 2.425306 386.6249 2.552326 387.1070 2.420477 387.5891 2.210064 388.0713 2.076477 388.5534 2.016111 389.0355 2.242910 389.5176 2.937710 389.9997 3.854456 390.4818 4.720390 390.9640 5.535303 391.4461 6.492432 391.9282 7.693745 392.4103 9.167440 392.8924 10.95104 393.3745 13.22729 393.8567 15.58544 394.3388 17.94325 394.8209 20.25914 395.3030 22.63134 395.7851 25.20813 396.2672 27.30482 396.7494 27.68746 397.2315 25.85759 397.7136 23.32568 398.1957 19.58754 398.6778 15.52552 399.1599 11.55843 399.6420 7.885002 400.1241 4.972883 400.6063 3.321232 401.0884 2.964954 401.5705 2.510014 402.0526 1.983082 402.5347 1.345617 403.0168 0.2803550 403.4990 0.8427220 403.9811 1.342031 404.4632 0.8798680 404.9453 0.1108000 405.4274 0.5798950 405.9095 0.2427250 406.3917 0.1789020 406.8738 0.8711300 407.3559 1.478840 407.8380 1.715584 408.3201 1.573883 408.8022 1.275663 409.2844 1.023657 409.7665 0.8209100 410.2486 0.6352420 410.7307 0.5079250 411.2128 0.3521000 411.6949 6.6184998E-02 412.1771 0.2493530 412.6592 0.4170070 413.1413 0.3291320 413.6234 0.1150630 414.1055 8.8538997E-02 414.5876 0.3630220 415.0698 0.4768350 415.5519 3.3688001E-02 416.0340 0.5038340 416.5161 0.4065780 416.9982 0.2983510 417.4803 1.145594 417.9625 1.782896 418.4446 2.228920 418.9267 2.622322 419.4088 2.947968 419.8909 3.260031 420.3730 3.763182 420.8552 4.272346 421.3373 4.342558 421.8194 3.531843 422.3015 2.523438 422.7836 2.284105 423.2657 2.801123 423.7479 3.010153 424.2300 2.328699 424.7121 1.250666 425.1942 0.5281470 425.6763 0.1781310 426.1584 6.8063997E-02 426.6406 0.3390330 427.1227 0.7579100 427.6048 0.8706250 428.0869 0.5820540 428.5690 0.2641660 429.0511 0.2370360 429.5333 0.5204700 430.0154 0.8985080 430.4975 1.553379 430.9796 2.131216 431.4617 2.285854 431.9438 2.195120 432.4260 2.382883 432.9081 3.133842 433.3902 4.145216 433.8723 4.684694 434.3544 4.278088 434.8365 4.175875 435.3187 4.656876 435.8008 5.298477 436.2829 5.644661 436.7650 5.715830 437.2471 5.950771 437.7292 6.746855 438.2114 8.112936 438.6935 9.832825 439.1756 12.18427 439.6577 14.59410 440.1398 16.57003 440.6219 18.64173 441.1040 21.57480 441.5862 25.67622 442.0683 30.49583 442.5504 35.19662 443.0325 39.72263 443.5146 44.34834 443.9967 49.77122 444.4789 54.72068 444.9610 59.19756 445.4431 62.70971 445.9252 63.97509 446.4073 61.76976 446.8894 56.60133 447.3716 50.01938 447.8537 41.16641 448.3358 33.06144 448.8179 27.11614 449.3000 22.54477 449.7821 18.59081 450.2643 15.05776 450.7464 12.33269 451.2285 10.92497 451.7106 10.67415 452.1927 10.88751 452.6748 11.53341 453.1570 12.39639 453.6391 13.18808 454.1212 13.96550 454.6033 15.13456 455.0854 16.63237 455.5675 18.66889 456.0497 21.55305 456.5318 25.20384 457.0139 29.27863 457.4960 33.75082 457.9781 38.36415 458.4602 42.59990 458.9424 47.56697 459.4245 50.06820 459.9066 49.07792 460.3887 45.59558 460.8708 39.82621 461.3529 32.13002 461.8351 24.30043 462.3172 17.89261 462.7993 12.97065 463.2814 9.582882 463.7635 8.900379 464.2456 8.273247 464.7278 6.807673 465.2099 5.038799 465.6920 3.758938 466.1741 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