#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:36:57 +0300 (Thu, 24 May 2018) $ #$Revision: 768 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000269.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_1000269 loop_ _publ_author_name 'Fang, J. H.' 'Robinson, P. D.' _publ_section_title ; Alunogen, Al2(H2O)12(SO4)3.5H2O: Its atomic arrangement and water content ; _journal_name_full 'American Mineralogist' _journal_page_first 311 _journal_page_last 317 _journal_volume 61 _journal_year 1976 _chemical_compound_source R070601 _chemical_formula_sum 'Al2 H34 O29 S3' _chemical_name_mineral Alunogen _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.67 _cell_angle_beta 97.34 _cell_angle_gamma 91.53 _cell_formula_units_Z 2 _cell_length_a 7.420 _cell_length_b 26.970 _cell_length_c 6.062 _cell_volume 1202.739 _exptl_crystal_density_diffrn 1.790 _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 R070601.rod _rod_data_source.block 3500000 _rod_database.code 1000269 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 9000507 COD http://www.crystallography.net/cod/9000507.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 156.1192 0.0000000E+00 156.6013 4.5898002E-02 157.0834 17.36084 157.5656 39.53760 158.0477 52.09717 158.5298 64.42969 159.0119 80.07715 159.4940 66.49170 159.9761 50.15283 160.4583 42.19629 160.9404 18.11230 161.4225 1.979004 161.9046 22.81543 162.3867 101.0483 162.8688 160.1318 163.3510 138.6577 163.8331 75.96729 164.3152 22.90527 164.7973 0.5610350 165.2794 6.067871 165.7615 0.7612300 166.2437 14.38770 166.7258 27.25244 167.2079 31.37256 167.6900 28.88574 168.1721 23.44482 168.6542 8.998047 169.1364 2.421875 169.6185 2.360352 170.1006 36.41943 170.5827 72.89746 171.0648 88.93555 171.5469 86.55029 172.0291 77.80957 172.5112 69.10400 172.9933 59.74756 173.4754 48.32080 173.9575 28.68115 174.4396 10.53809 174.9218 6.171387 175.4039 15.95996 175.8860 31.87109 176.3681 53.27832 176.8502 76.35498 177.3323 91.78711 177.8144 88.88281 178.2966 77.41992 178.7787 73.75635 179.2608 78.55664 179.7429 90.75879 180.2250 111.2217 180.7071 138.9736 181.1893 169.0098 181.6714 201.9575 182.1535 235.0649 182.6356 258.7856 183.1177 268.0298 183.5998 275.3447 184.0820 295.9038 184.5641 326.9741 185.0462 347.4238 185.5283 324.9473 186.0104 271.4668 186.4925 237.8809 186.9747 239.2886 187.4568 263.8037 187.9389 285.9805 188.4210 305.5303 188.9031 319.4438 189.3852 325.0410 189.8674 323.7930 190.3495 322.5884 190.8316 323.2949 191.3137 322.6479 191.7958 321.9756 192.2779 324.7905 192.7601 328.5630 193.2422 340.7339 193.7243 364.4780 194.2064 389.5425 194.6885 408.3662 195.1706 414.1436 195.6528 412.3940 196.1349 411.9282 196.6170 400.4834 197.0991 405.0688 197.5812 427.8867 198.0633 447.9307 198.5455 457.7075 199.0276 458.6582 199.5097 444.4897 199.9918 405.5400 200.4739 353.4365 200.9560 315.5400 201.4381 294.1587 201.9203 280.7329 202.4024 269.8584 202.8845 261.9502 203.3666 257.7949 203.8487 261.6294 204.3308 269.5986 204.8130 258.3384 205.2951 221.5112 205.7772 180.7754 206.2593 156.5962 206.7414 154.2065 207.2235 146.1665 207.7057 123.2524 208.1878 86.59473 208.6699 66.94189 209.1520 72.08789 209.6341 82.35791 210.1162 71.04150 210.5984 26.26221 211.0805 4.264648 211.5626 1.448242 212.0447 40.46924 212.5268 62.13330 213.0089 54.96777 213.4911 35.93994 213.9732 38.26807 214.4553 66.80420 214.9374 91.37305 215.4195 99.19043 215.9016 84.73584 216.3838 73.28662 216.8659 65.09180 217.3480 59.75586 217.8301 56.32666 218.3122 55.64014 218.7943 55.00830 219.2765 51.24756 219.7586 39.41699 220.2407 42.38770 220.7228 68.51123 221.2049 109.1250 221.6870 132.7671 222.1691 136.2710 222.6513 127.4521 223.1334 109.2256 223.6155 76.19678 224.0976 47.77588 224.5797 23.22314 225.0618 3.754395 225.5440 0.1777340 226.0261 24.76221 226.5082 49.97559 226.9903 52.72168 227.4724 17.97363 227.9545 7.954590 228.4367 16.20117 228.9188 7.138672 229.4009 1.899902 229.8830 1.308105 230.3651 4.054199 230.8472 9.704102 231.3294 21.99902 231.8115 30.74365 232.2936 35.35352 232.7757 36.45654 233.2578 23.05713 233.7399 23.58154 234.2221 70.57227 234.7042 73.93311 235.1863 4.8827998E-02 235.6684 59.57861 236.1505 75.01660 236.6326 33.30176 237.1148 6.448242 237.5969 4.579590 238.0790 11.39160 238.5611 0.8842770 239.0432 49.32422 239.5253 90.36816 240.0075 109.2388 240.4896 100.5303 240.9717 82.96143 241.4538 43.98730 241.9359 0.6147460 242.4180 10.51221 242.9002 24.52881 243.3823 70.75000 243.8644 116.3726 244.3465 167.8403 244.8286 204.0698 245.3107 223.4824 245.7928 227.9873 246.2750 220.6328 246.7571 190.2314 247.2392 164.3086 247.7213 157.3950 248.2034 178.4834 248.6855 199.7690 249.1677 224.7793 249.6498 249.6470 250.1319 254.5776 250.6140 223.0000 251.0961 195.1699 251.5782 196.5215 252.0604 242.9897 252.5425 282.9131 253.0246 313.2690 253.5067 333.8291 253.9888 340.4155 254.4709 314.8584 254.9531 300.4780 255.4352 336.6602 255.9173 464.5537 256.3994 543.9038 256.8815 543.8599 257.3636 473.4043 257.8458 428.6191 258.3279 419.9766 258.8100 421.8325 259.2921 410.8022 259.7742 374.8706 260.2563 357.5732 260.7385 373.0093 261.2206 418.9126 261.7027 444.9517 262.1848 444.9214 262.6669 434.2583 263.1490 426.2314 263.6312 420.9482 264.1133 418.4248 264.5954 420.2173 265.0775 426.1938 265.5596 427.8545 266.0417 423.7661 266.5239 417.6221 267.0060 413.4570 267.4881 411.8389 267.9702 410.0347 268.4523 404.8394 268.9344 395.6875 269.4166 399.2588 269.8987 419.5503 270.3808 446.8345 270.8629 471.4971 271.3450 493.8223 271.8271 510.8560 272.3093 520.2715 272.7914 521.8511 273.2735 524.5537 273.7556 527.8818 274.2377 533.0859 274.7198 541.3457 275.2020 552.5400 275.6841 568.0059 276.1662 589.0171 276.6483 615.5664 277.1304 645.2988 277.6125 679.8008 278.0946 714.6260 278.5768 741.2026 279.0589 758.4790 279.5410 778.8345 280.0231 809.0127 280.5052 848.1035 280.9873 882.6909 281.4695 912.8770 281.9516 937.1929 282.4337 950.3062 282.9158 951.5391 283.3979 954.2861 283.8800 963.5898 284.3622 979.2354 284.8443 1004.235 285.3264 1041.821 285.8085 1077.942 286.2906 1090.827 286.7727 1081.967 287.2549 1070.920 287.7370 1064.068 288.2191 1061.584 288.7012 1063.872 289.1833 1069.424 289.6654 1083.337 290.1476 1123.945 290.6297 1187.314 291.1118 1235.757 291.5939 1240.438 292.0760 1213.340 292.5581 1195.281 293.0403 1186.317 293.5224 1185.635 294.0045 1207.794 294.4866 1251.799 294.9687 1288.677 295.4508 1292.757 295.9330 1278.118 296.4151 1280.292 296.8972 1303.085 297.3793 1333.968 297.8614 1358.607 298.3435 1378.473 298.8257 1400.046 299.3078 1434.065 299.7899 1469.435 300.2720 1483.208 300.7541 1471.718 301.2362 1458.186 301.7184 1451.829 302.2005 1460.671 302.6826 1506.469 303.1647 1659.469 303.6468 1831.546 304.1289 1900.641 304.6111 1843.272 305.0932 1749.034 305.5753 1678.438 306.0574 1628.464 306.5395 1592.219 307.0216 1567.219 307.5038 1553.142 307.9859 1554.952 308.4680 1578.640 308.9501 1598.468 309.4322 1592.354 309.9143 1567.167 310.3965 1538.607 310.8786 1504.837 311.3607 1478.752 311.8428 1475.263 312.3249 1500.653 312.8070 1515.964 313.2892 1493.258 313.7713 1447.365 314.2534 1402.650 314.7355 1362.750 315.2176 1331.914 315.6997 1318.713 316.1819 1330.486 316.6640 1329.201 317.1461 1285.479 317.6282 1221.467 318.1103 1169.518 318.5924 1156.920 319.0746 1145.708 319.5567 1115.967 320.0388 1059.912 320.5209 1013.652 321.0030 991.5815 321.4851 982.4673 321.9673 972.3315 322.4494 956.6987 322.9315 945.4380 323.4136 933.5815 323.8957 925.6807 324.3778 910.6455 324.8599 887.5337 325.3420 855.6113 325.8242 825.6636 326.3063 792.3032 326.7884 762.8008 327.2705 748.5513 327.7526 743.0796 328.2347 738.6606 328.7169 732.2891 329.1990 728.9902 329.6811 733.4814 330.1632 763.2402 330.6453 774.4072 331.1274 753.8203 331.6096 698.2505 332.0917 649.8032 332.5738 600.8237 333.0559 560.7490 333.5380 543.4443 334.0201 559.4268 334.5023 573.2363 334.9844 579.0703 335.4665 577.4688 335.9486 567.9233 336.4307 545.2920 336.9128 523.5801 337.3950 518.6499 337.8771 536.2563 338.3592 547.2222 338.8413 545.6475 339.3234 532.9287 339.8055 514.3916 340.2877 488.2139 340.7698 462.8979 341.2519 448.5713 341.7340 445.7251 342.2161 437.1860 342.6982 417.9048 343.1804 391.5400 343.6625 368.4458 344.1446 348.7158 344.6267 330.8926 345.1088 311.1401 345.5909 290.9692 346.0731 279.9951 346.5552 281.9966 347.0373 291.7593 347.5194 306.0986 348.0015 323.9575 348.4836 329.8164 348.9658 300.5034 349.4479 250.9653 349.9300 219.7617 350.4121 219.0488 350.8942 228.1553 351.3763 221.4707 351.8585 202.0181 352.3406 183.0786 352.8227 171.6758 353.3048 165.9268 353.7869 165.6841 354.2690 174.7910 354.7512 178.2334 355.2333 154.4897 355.7154 114.3096 356.1975 84.78418 356.6796 93.47998 357.1617 110.5835 357.6439 110.5898 358.1260 86.75635 358.6081 59.22803 359.0902 35.46484 359.5723 15.50244 360.0544 0.6005860 360.5366 13.41797 361.0187 21.92383 361.5008 25.53076 361.9829 24.03223 362.4650 18.23096 362.9471 2.162598 363.4293 16.32471 363.9114 27.57910 364.3935 30.04980 364.8756 24.72949 365.3577 6.017578 365.8398 30.24756 366.3220 49.77979 366.8041 31.52295 367.2862 3.127441 367.7683 9.042969 368.2504 20.13232 368.7325 37.02539 369.2146 28.46045 369.6967 5.875000 370.1789 26.54443 370.6610 26.51025 371.1431 18.65527 371.6252 12.76807 372.1073 11.40771 372.5894 5.708008 373.0716 8.975586 373.5537 29.69678 374.0358 35.69678 374.5179 20.19336 375.0000 4.048340 375.4821 4.632324 375.9643 26.24854 376.4464 34.92969 376.9285 22.61621 377.4106 1.416504 377.8927 12.19189 378.3748 9.019531 378.8570 0.4960940 379.3391 11.80762 379.8212 25.17627 380.3033 96.02490 380.7854 32.36230 381.2675 4.026855 381.7497 14.63037 382.2318 77.78174 382.7139 37.22363 383.1960 49.99512 383.6781 64.98047 384.1602 5.789063 384.6424 83.35742 385.1245 25.39209 385.6066 21.56152 386.0887 7.026367 386.5708 18.02441 387.0529 26.51660 387.5351 18.63428 388.0172 34.07324 388.4993 2.825195 388.9814 32.96045 389.4635 46.58057 389.9456 29.89990 390.4278 28.29492 390.9099 30.02002 391.3920 35.14941 391.8741 28.04150 392.3562 9.234375 392.8383 15.07227 393.3205 61.37207 393.8026 102.1128 394.2847 115.0161 394.7668 49.36914 395.2489 5.949219 395.7310 23.23828 396.2132 85.59424 396.6953 125.8940 397.1774 113.5806 397.6595 93.54004 398.1416 87.13916 398.6237 108.8408 399.1059 122.5918 399.5880 117.9355 400.0701 107.1689 400.5522 119.6006 401.0343 177.7075 401.5164 226.2817 401.9986 238.9375 402.4807 199.7100 402.9628 198.4688 403.4449 253.3379 403.9270 325.5864 404.4091 353.7065 404.8913 324.3472 405.3734 306.7695 405.8555 328.9536 406.3376 385.9614 406.8197 421.2173 407.3018 432.2417 407.7840 432.4067 408.2661 427.7891 408.7482 420.2461 409.2303 431.8623 409.7124 479.6533 410.1945 541.5527 410.6767 559.9189 411.1588 537.4316 411.6409 520.2021 412.1230 556.0957 412.6051 620.8848 413.0872 666.0898 413.5693 679.4746 414.0515 675.2744 414.5336 654.9033 415.0157 626.4414 415.4978 615.1924 415.9799 651.6963 416.4620 702.1230 416.9442 736.5117 417.4263 746.9658 417.9084 752.2451 418.3905 768.3438 418.8726 784.7178 419.3547 784.5928 419.8369 737.2793 420.3190 695.2773 420.8011 682.9199 421.2832 704.6631 421.7653 728.9121 422.2474 752.6514 422.7296 774.5723 423.2117 793.2920 423.6938 807.9238 424.1759 817.8623 424.6580 823.9951 425.1401 827.6592 425.6223 834.1016 426.1044 838.6807 426.5865 847.1270 427.0686 864.2744 427.5507 892.7275 428.0328 927.3320 428.5150 970.1768 428.9971 1016.517 429.4792 1056.062 429.9613 1090.403 430.4434 1112.396 430.9255 1111.224 431.4077 1087.129 431.8898 1079.930 432.3719 1094.526 432.8540 1117.678 433.3361 1127.106 433.8182 1124.007 434.3004 1129.387 434.7825 1162.346 435.2646 1207.886 435.7467 1229.896 436.2288 1228.502 436.7109 1224.125 437.1931 1234.189 437.6752 1252.676 438.1573 1265.648 438.6394 1278.078 439.1215 1291.722 439.6036 1304.714 440.0858 1314.057 440.5679 1333.309 441.0500 1369.761 441.5321 1409.289 442.0142 1446.360 442.4963 1471.889 442.9785 1492.743 443.4606 1498.064 443.9427 1496.208 444.4248 1499.279 444.9069 1514.168 445.3890 1531.743 445.8712 1549.849 446.3533 1569.993 446.8354 1580.131 447.3175 1562.996 447.7996 1547.324 448.2817 1558.125 448.7639 1606.292 449.2460 1656.582 449.7281 1711.029 450.2102 1765.653 450.6923 1789.542 451.1744 1771.974 451.6566 1753.999 452.1387 1769.418 452.6208 1820.208 453.1029 1851.689 453.5850 1852.525 454.0671 1843.062 454.5493 1859.420 455.0314 1900.392 455.5135 1948.165 455.9956 1992.282 456.4777 2036.850 456.9598 2099.021 457.4420 2181.255 457.9240 2254.920 458.4062 2281.828 458.8883 2282.859 459.3704 2295.412 459.8525 2341.229 460.3346 2397.398 460.8167 2454.400 461.2989 2510.695 461.7810 2550.522 462.2631 2543.423 462.7452 2532.086 463.2273 2550.231 463.7094 2626.150 464.1916 2695.914 464.6737 2743.469 465.1558 2774.117 465.6379 2799.378 466.1200 2809.382 466.6021 2824.750 467.0843 2851.870 467.5664 2893.082 468.0485 2937.069 468.5306 2992.250 469.0127 3042.052 469.4948 3069.229 469.9770 3071.246 470.4591 3055.839 470.9412 3018.096 471.4233 2964.543 471.9054 2929.115 472.3875 2915.420 472.8697 2901.479 473.3518 2865.199 473.8339 2811.874 474.3160 2782.222 474.7981 2789.863 475.2802 2797.763 475.7624 2741.341 476.2445 2635.942 476.7266 2542.359 477.2087 2517.264 477.6908 2508.064 478.1729 2436.657 478.6551 2299.220 479.1372 2172.958 479.6193 2129.911 480.1014 2120.167 480.5835 2085.706 481.0656 1977.684 481.5478 1872.426 482.0299 1805.900 482.5120 1767.971 482.9941 1716.910 483.4762 1639.414 483.9583 1548.643 484.4405 1446.146 484.9226 1309.675 485.4047 1213.008 485.8868 1183.008 486.3689 1179.110 486.8510 1141.202 487.3332 1050.466 487.8153 961.8623 488.2974 887.6436 488.7795 827.6992 489.2616 776.4941 489.7437 733.9141 490.2259 696.4609 490.7080 664.4268 491.1901 638.8633 491.6722 615.3467 492.1543 593.0156 492.6364 573.8721 493.1186 564.9482 493.6007 563.8721 494.0828 556.2842 494.5649 528.0273 495.0470 491.9834 495.5291 466.8369 496.0113 453.5645 496.4934 438.8232 496.9755 411.0391 497.4576 378.0654 497.9397 348.4238 498.4218 303.7061 498.9040 281.9092 499.3861 324.2451 499.8682 414.2568 500.3503 465.7568 500.8324 422.1982 501.3145 361.7305 501.7967 321.6582 502.2788 311.6006 502.7609 305.6865 503.2430 304.9238 503.7251 310.4121 504.2072 327.0693 504.6893 367.2021 505.1714 388.8232 505.6536 372.1816 506.1357 323.2041 506.6178 305.8926 507.0999 325.6748 507.5820 353.6934 508.0641 365.9971 508.5463 364.5098 509.0284 367.3320 509.5105 378.8867 509.9926 390.4199 510.4747 386.7070 510.9568 371.2275 511.4390 357.4814 511.9211 357.0127 512.4032 359.6191 512.8853 348.3320 513.3674 321.8369 513.8495 309.4229 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