#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:28:03 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1117 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000547.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_1000547 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 R080110 _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 R080110.rod _rod_data_source.block 3500000 _rod_database.code 1000547 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 113.2544 0.0000000E+00 113.7366 0.3114850 114.2187 8.6939996E-03 114.7008 0.1943660 115.1829 0.6094670 115.6650 0.9220050 116.1471 1.017185 116.6293 0.9759790 117.1114 0.9810330 117.5935 1.069336 118.0756 1.133259 118.5577 1.193638 119.0398 1.228008 119.5220 1.162895 120.0041 0.9196620 120.4862 0.5945590 120.9683 0.3926010 121.4504 0.3063510 121.9325 0.3433270 122.4147 0.5888980 122.8968 1.070232 123.3789 1.476795 123.8610 1.586456 124.3431 1.555367 124.8252 1.461651 125.3074 1.338352 125.7895 1.199730 126.2716 1.035366 126.7537 0.7773020 127.2358 0.6319270 127.7179 0.7073710 128.2001 0.9161260 128.6822 1.156361 129.1643 1.270409 129.6464 1.264568 130.1285 1.320225 130.6107 1.667690 131.0928 1.851192 131.5749 1.622402 132.0570 1.149059 132.5391 0.6791110 133.0212 0.4934730 133.5034 0.6831510 133.9855 0.7555390 134.4676 0.6874810 134.9497 0.7306900 135.4318 0.7718160 135.9139 0.9517210 136.3960 1.168011 136.8782 1.303593 137.3603 1.430534 137.8424 1.589020 138.3245 1.679859 138.8066 1.770803 139.2887 1.883560 139.7709 2.036329 140.2530 2.130951 140.7351 2.008350 141.2172 1.701513 141.6993 1.370878 142.1814 1.086794 142.6636 0.8587820 143.1457 0.6511800 143.6278 0.2957900 144.1099 5.4019999E-02 144.5920 0.1981790 145.0741 0.6896780 145.5563 1.151836 146.0384 1.228302 146.5205 0.8742640 147.0026 0.5535530 147.4847 0.3163870 147.9668 0.1673890 148.4490 0.1544210 148.9311 0.2744350 149.4132 0.4283490 149.8953 0.4433400 150.3774 0.1872350 150.8595 6.7387000E-02 151.3417 0.2312200 151.8238 0.4534740 152.3059 0.5358300 152.7880 0.4075550 153.2701 0.1643510 153.7522 5.0583001E-02 154.2344 0.3319570 154.7165 0.4417610 155.1986 0.1819250 155.6807 0.2136670 156.1628 0.4363190 156.6449 0.3217890 157.1271 3.9585002E-02 157.6092 0.2830790 158.0913 0.3440270 158.5734 0.3882270 159.0555 0.5155510 159.5376 0.6700250 160.0198 0.6812740 160.5019 0.4013100 160.9840 6.4511999E-02 161.4661 0.3215350 161.9482 0.3259850 162.4303 0.1858330 162.9125 0.1179390 163.3946 0.5749210 163.8767 0.9244790 164.3588 0.9463790 164.8409 0.7715450 165.3230 0.6219200 165.8052 0.5361690 166.2873 0.4875240 166.7694 0.4538060 167.2515 0.4456630 167.7336 0.4159160 168.2157 0.2920970 168.6979 0.1470790 169.1800 7.7382997E-02 169.6621 0.1526970 170.1442 0.3088020 170.6263 0.3592620 171.1084 0.2593820 171.5906 0.1460760 172.0727 4.9439999E-03 172.5548 9.6285000E-02 173.0369 4.7290999E-02 173.5190 0.2646450 174.0011 0.7807660 174.4833 1.001312 174.9654 0.5252360 175.4475 0.1309490 175.9296 1.3243000E-02 176.4117 4.5630999E-02 176.8938 0.2058050 177.3760 0.4061200 177.8581 0.6502490 178.3402 0.7858790 178.8223 0.6770250 179.3044 0.6042370 179.7865 0.7195340 180.2687 0.9720590 180.7508 1.191916 181.2329 1.227911 181.7150 1.058552 182.1971 0.9380090 182.6792 0.8004260 183.1614 0.7545240 183.6435 0.9581740 184.1256 1.379606 184.6077 1.729013 185.0898 1.699200 185.5719 1.262083 186.0541 1.041496 186.5362 1.220909 187.0183 1.523310 187.5004 1.704012 187.9825 1.735556 188.4646 1.697695 188.9468 1.607388 189.4289 1.491043 189.9110 1.470453 190.3931 1.671371 190.8752 1.954176 191.3573 2.072884 191.8395 1.945141 192.3216 1.836121 192.8037 2.043221 193.2858 2.435158 193.7679 2.705070 194.2500 2.620710 194.7322 2.298313 195.2143 2.122156 195.6964 2.127640 196.1785 2.226721 196.6606 2.413204 197.1427 2.646170 197.6249 2.820826 198.1070 2.815592 198.5891 2.660166 199.0712 2.664534 199.5533 2.974142 200.0354 3.294519 200.5176 3.589752 200.9997 3.811846 201.4818 3.858452 201.9639 3.576481 202.4460 2.950859 202.9281 2.653280 203.4103 2.590672 203.8924 3.102915 204.3745 3.440262 204.8566 3.612162 205.3387 3.126623 205.8208 3.485291 206.3030 3.504580 206.7851 3.511786 207.2672 3.992638 207.7493 3.607044 208.2314 4.092503 208.7135 4.232437 209.1957 4.523474 209.6778 4.336773 210.1599 4.397495 210.6420 4.429325 211.1241 4.373943 211.6062 4.340519 212.0884 4.431087 212.5705 4.618967 213.0526 4.774223 213.5347 4.755394 214.0168 4.541925 214.4989 4.422150 214.9811 4.433424 215.4632 4.508455 215.9453 4.647156 216.4274 4.837812 216.9095 5.011614 217.3916 5.103788 217.8737 5.086323 218.3559 5.019497 218.8380 4.763990 219.3201 4.539225 219.8022 4.615402 220.2843 5.018173 220.7664 5.441303 221.2486 5.622648 221.7307 5.593369 222.2128 5.504913 222.6949 5.250248 223.1770 5.008883 223.6591 5.030100 224.1413 5.355679 224.6234 5.694683 225.1055 5.801937 225.5876 5.775011 226.0697 5.786407 226.5518 5.942244 227.0340 6.128155 227.5161 6.140484 227.9982 5.916214 228.4803 5.738075 228.9624 5.814613 229.4445 6.025356 229.9267 6.222275 230.4088 6.339071 230.8909 6.427984 231.3730 6.560698 231.8551 6.712162 232.3372 6.955860 232.8194 7.426601 233.3015 7.963734 233.7836 8.355579 234.2657 8.477406 234.7478 8.485714 235.2299 8.727764 235.7121 9.244526 236.1942 9.939678 236.6763 10.85275 237.1584 11.86753 237.6405 12.86570 238.1227 13.79743 238.6048 14.70008 239.0869 15.66687 239.5690 16.72137 240.0511 17.81292 240.5332 18.96115 241.0154 20.12088 241.4975 21.30197 241.9796 22.51327 242.4617 23.61154 242.9438 24.25377 243.4259 24.56227 243.9081 24.10420 244.3902 22.74535 244.8723 20.74900 245.3544 18.19176 245.8365 15.11494 246.3186 11.85036 246.8008 9.113655 247.2829 7.096949 247.7650 5.436203 248.2471 4.112730 248.7292 3.102446 249.2113 2.476891 249.6935 2.238979 250.1756 2.185320 250.6577 1.912951 251.1398 1.165751 251.6219 0.5652120 252.1040 9.6317001E-02 252.5862 0.2230550 253.0683 0.3546660 253.5504 0.2925240 254.0325 9.0584002E-02 254.5146 0.1787340 254.9967 0.6550140 255.4789 0.9142890 255.9610 0.8151570 256.4431 0.5838640 256.9252 0.4069420 257.4073 0.3297600 257.8894 0.2914660 258.3716 0.2014160 258.8537 4.5600001E-04 259.3358 7.2979003E-02 259.8179 0.1072010 260.3000 0.3426930 260.7821 0.4592910 261.2643 0.4282400 261.7464 0.3380620 262.2285 0.2804620 262.7106 0.2631550 263.1927 0.2490230 263.6748 0.2790810 264.1570 0.2855470 264.6391 0.1711370 265.1212 6.4684004E-02 265.6033 0.2727580 266.0854 0.2975600 266.5675 0.1265180 267.0497 3.1200000E-03 267.5318 8.1559997E-03 268.0139 1.0538000E-02 268.4960 0.1434990 268.9781 0.4496800 269.4602 0.6918740 269.9424 0.6691420 270.4245 0.4207000 270.9066 0.2927610 271.3887 0.4020000 271.8708 0.5516720 272.3529 0.6211950 272.8351 0.6071530 273.3172 0.4882870 273.7993 0.1792830 274.2814 0.2272550 274.7635 0.4471800 275.2456 0.3738610 275.7278 0.2250420 276.2099 0.1451720 276.6920 0.1257610 277.1741 9.4237998E-02 277.6562 1.8410000E-03 278.1383 0.1171190 278.6205 0.1500340 279.1026 4.7038998E-02 279.5847 2.2488000E-02 280.0668 9.9124998E-02 280.5489 0.3757840 281.0310 0.5907270 281.5132 0.6633260 281.9953 0.6368290 282.4774 0.5713140 282.9595 0.4547920 283.4416 0.3683550 283.9237 0.3847540 284.4059 0.4788280 284.8880 0.5438590 285.3701 0.5468250 285.8522 0.5213640 286.3343 0.4784130 286.8164 0.4201530 287.2986 0.4294380 287.7807 0.6338790 288.2628 0.9516030 288.7449 1.099751 289.2270 0.9862920 289.7091 0.7913650 290.1913 0.6108110 290.6734 0.4613080 291.1555 0.4171090 291.6376 0.6515370 292.1197 1.003893 292.6018 1.043310 293.0840 0.6183610 293.5661 0.1940400 294.0482 9.0043999E-02 294.5303 0.1993010 295.0124 0.3475800 295.4945 0.4818270 295.9767 0.6087590 296.4588 0.7570270 296.9409 0.9511200 297.4230 1.081717 297.9051 1.027903 298.3872 0.8976540 298.8694 0.8216110 299.3515 0.8618720 299.8336 0.9266510 300.3157 0.8612040 300.7978 0.6293930 301.2799 0.4854720 301.7621 0.6447620 302.2442 0.8768810 302.7263 0.9632470 303.2084 0.8470670 303.6905 0.6907540 304.1726 0.6679380 304.6548 0.7847750 305.1369 0.8874020 305.6190 0.9028870 306.1011 0.9232140 306.5832 1.075510 307.0653 1.357426 307.5475 1.539841 308.0296 1.318020 308.5117 0.7431340 308.9938 0.4456270 309.4759 0.6370370 309.9580 0.9860290 310.4402 1.351671 310.9223 1.691401 311.4044 1.857130 311.8865 1.610546 312.3686 1.072309 312.8507 0.8298630 313.3329 1.081684 313.8150 1.300116 314.2971 1.121519 314.7792 0.7213330 315.2613 0.4187280 315.7434 0.3656650 316.2256 0.4936070 316.7077 0.6777100 317.1898 0.9530890 317.6719 1.189672 318.1540 1.312483 318.6361 1.366552 319.1183 1.382637 319.6004 1.355320 320.0825 1.333773 320.5646 1.438217 321.0467 1.715199 321.5288 1.815428 322.0110 1.345932 322.4931 0.8280790 322.9752 0.7124350 323.4573 1.068760 323.9394 1.535347 324.4215 1.812321 324.9037 1.896481 325.3858 1.877903 325.8679 1.667837 326.3500 1.465118 326.8321 1.430008 327.3142 1.541397 327.7964 1.651861 328.2785 1.581156 328.7606 1.402266 329.2427 1.503351 329.7248 2.055405 330.2069 2.631399 330.6891 3.010460 331.1712 3.223034 331.6533 3.316690 332.1354 3.223764 332.6175 3.051619 333.0996 3.065994 333.5818 3.330402 334.0639 3.589760 334.5460 3.627872 335.0281 3.617159 335.5102 3.774794 335.9923 4.198914 336.4745 4.698416 336.9566 5.036419 337.4387 5.195993 337.9208 5.396618 338.4029 5.736256 338.8850 6.129265 339.3671 6.490206 339.8492 6.812309 340.3314 7.127831 340.8135 7.368675 341.2956 7.584324 341.7777 8.104862 342.2598 9.120811 342.7419 10.27568 343.2241 11.16579 343.7062 11.87256 344.1883 12.81653 344.6704 14.17567 345.1525 15.90012 345.6346 17.92759 346.1168 20.27133 346.5989 22.86112 347.0810 25.61436 347.5631 28.58815 348.0452 31.97387 348.5273 36.00555 349.0095 40.26367 349.4916 44.72044 349.9737 49.40545 350.4558 52.88361 350.9379 54.60941 351.4200 54.43055 351.9022 52.27596 352.3843 47.66912 352.8664 42.41537 353.3485 37.26042 353.8306 32.35424 354.3127 28.34055 354.7949 25.50490 355.2770 23.46458 355.7591 21.86546 356.2412 20.68916 356.7233 19.27467 357.2054 17.16310 357.6876 14.73661 358.1697 12.55290 358.6518 10.67527 359.1339 9.089651 359.6160 7.865654 360.0981 6.958649 360.5803 6.156433 361.0624 5.448009 361.5445 4.830132 362.0266 4.298782 362.5087 3.854187 362.9908 3.517885 363.4730 3.318211 363.9551 3.231308 364.4372 3.157688 364.9193 3.040232 365.4014 3.025698 365.8835 3.280422 366.3657 3.669769 366.8478 3.903711 367.3299 3.871567 367.8120 3.726955 368.2941 3.693148 368.7762 3.774181 369.2584 3.927990 369.7405 4.189505 370.2226 4.498705 370.7047 4.840546 371.1868 5.203161 371.6689 5.476221 372.1511 5.570818 372.6332 5.473661 373.1153 5.212732 373.5974 4.631674 374.0795 4.055660 374.5616 3.646017 375.0438 3.367765 375.5259 3.110018 376.0080 2.816044 376.4901 2.498024 376.9722 2.201229 377.4543 1.838713 377.9365 1.609682 378.4186 1.663485 378.9007 1.802572 379.3828 1.799856 379.8649 1.596052 380.3470 1.304535 380.8292 1.080585 381.3113 0.9425140 381.7934 0.8227010 382.2755 0.6532840 382.7576 0.5564330 383.2397 0.6654470 383.7219 0.9253860 384.2040 1.150370 384.6861 1.188065 385.1682 1.052237 385.6503 0.9578130 386.1324 0.9097480 386.6146 0.9025170 387.0967 0.9763050 387.5788 1.077890 388.0609 1.136732 388.5430 1.122896 389.0251 1.072079 389.5073 1.058718 389.9894 1.111502 390.4715 1.141518 390.9536 1.149143 391.4357 1.132170 391.9178 1.102415 392.4000 1.052097 392.8821 0.9412540 393.3642 0.6736090 393.8463 0.2362060 394.3284 8.6823002E-02 394.8105 0.4787040 395.2927 0.8812220 395.7748 1.198914 396.2569 1.389313 396.7390 1.369404 397.2211 1.051119 397.7032 0.5990770 398.1854 0.4049890 398.6675 0.5594620 399.1496 0.6960110 399.6317 0.7516710 400.1138 0.7259140 400.5959 0.5671410 401.0781 0.2722000 401.5602 4.0399999E-04 402.0423 7.5580999E-02 402.5244 2.5564000E-02 403.0065 0.1040310 403.4886 0.1688270 403.9708 0.1554280 404.4529 4.5240000E-02 404.9350 0.3594360 405.4171 0.5759450 405.8992 0.5205550 406.3813 0.3575550 406.8635 0.3832950 407.3456 0.6261080 407.8277 0.7951240 408.3098 0.7130620 408.7919 0.4802130 409.2740 0.2687800 409.7562 8.4288001E-02 410.2383 6.9982998E-02 410.7204 0.2279930 411.2025 0.3576830 411.6846 0.3294030 412.1667 6.0253002E-02 412.6489 0.2303910 413.1310 0.2376140 413.6131 2.7265999E-02 414.0952 0.2564090 414.5773 0.3971880 415.0594 0.4802130 415.5416 0.5157760 416.0237 0.5110760 416.5058 0.5082890 416.9879 0.5468410 417.4700 0.6059680 417.9521 0.5726850 418.4343 0.3103560 418.9164 0.1342050 419.3985 0.1919800 419.8806 0.3694900 420.3627 0.5145130 420.8448 0.5777590 421.3270 0.5676020 421.8091 0.4866030 422.2912 0.2882980 422.7733 0.1554070 423.2554 0.1371800 423.7375 0.1361730 424.2197 8.0546997E-02 424.7018 1.2571000E-02 425.1839 6.8623997E-02 425.6660 2.7938999E-02 426.1481 9.0254001E-02 426.6302 0.1524470 427.1124 2.6017999E-02 427.5945 1.0670000E-02 428.0766 0.2643600 428.5587 0.5827770 429.0408 0.7506010 429.5229 0.7071000 430.0051 0.5683710 430.4872 0.4940850 430.9693 0.5013750 431.4514 0.5032500 431.9335 0.5285280 432.4156 0.5187190 432.8978 0.3505440 433.3799 0.1221180 433.8620 6.9775000E-02 434.3441 0.3660140 434.8262 0.9181040 435.3083 1.505499 435.7905 2.205118 436.2726 2.718462 436.7547 2.758524 437.2368 2.660418 437.7189 2.710585 438.2010 2.966061 438.6832 3.303482 439.1653 3.636068 439.6474 3.964619 440.1295 4.326694 440.6116 4.800848 441.0938 5.162870 441.5759 5.144552 442.0580 4.849442 442.5401 4.569935 443.0222 4.429295 443.5043 4.311453 443.9865 4.081411 444.4686 3.752478 444.9507 3.428999 445.4328 3.131554 445.9149 2.900124 446.3970 2.855188 446.8792 3.080490 447.3613 3.218853 447.8434 3.066986 448.3255 2.824970 448.8076 2.754414 449.2897 2.894136 449.7719 3.089182 450.2540 3.192900 450.7361 3.199385 451.2182 3.248451 451.7003 3.387049 452.1824 3.508421 452.6646 3.550940 453.1467 3.557224 453.6288 3.563232 454.1109 3.584446 454.5930 3.709484 455.0751 4.140221 455.5573 5.109241 456.0394 5.934380 456.5215 6.431524 457.0036 6.964329 457.4857 7.649624 457.9678 8.555077 458.4500 9.838886 458.9321 11.74847 459.4142 14.08669 459.8963 15.73906 460.3784 16.55627 460.8605 16.92950 461.3427 17.13876 461.8248 16.93383 462.3069 15.87109 462.7890 13.83408 463.2711 11.64399 463.7532 10.18164 464.2354 9.401833 464.7175 8.664230 465.1996 7.788879 465.6817 7.105509 466.1638 6.836021 466.6459 6.938013 467.1281 7.323467 467.6102 8.044258 468.0923 8.957127 468.5744 9.923286 469.0565 10.94659 469.5386 12.00078 470.0208 13.06913 470.5029 14.15357 470.9850 15.22875 471.4671 16.23291 471.9492 17.59952 472.4313 19.41236 472.9135 21.66122 473.3956 24.20732 473.8777 27.08986 474.3598 30.72887 474.8419 35.44847 475.3240 41.21186 475.8062 47.57954 476.2883 54.92607 476.7704 62.35593 477.2525 70.21101 477.7346 77.81727 478.2167 84.93570 478.6989 91.31236 479.1810 95.60796 479.6631 96.11200 480.1452 92.51728 480.6273 86.57555 481.1094 76.45222 481.5916 65.86420 482.0737 55.04727 482.5558 44.75994 483.0379 36.05956 483.5200 29.45327 484.0021 24.49480 484.4843 20.39566 484.9664 17.17859 485.4485 14.64948 485.9306 13.15943 486.4127 12.07647 486.8948 11.01891 487.3770 9.969381 487.8591 9.018715 488.3412 8.226854 488.8233 7.569633 489.3054 7.022810 489.7875 6.610125 490.2697 6.221621 490.7518 5.789982 491.2339 5.356096 491.7160 5.008360 492.1981 4.795961 492.6802 4.521893 493.1624 3.997231 493.6445 3.408566 494.1266 3.078188 494.6087 3.053198 495.0908 3.065973 495.5729 2.858173 496.0551 2.435579 496.5372 2.207655 497.0193 2.361456 497.5014 2.461494 497.9835 2.339058 498.4656 2.094679 498.9478 1.834127 499.4299 1.602764 499.9120 1.473026 500.3941 1.607866 500.8762 2.180115 501.3583 2.325510 501.8405 1.572470 502.3226 0.8712880 502.8047 0.5399860 503.2868 0.5102410 503.7689 0.6534400 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