#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:34:24 +0300 (Thu, 24 May 2018) $ #$Revision: 903 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000381.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_1000381 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 _cod_original_cell_volume 1202.738 _cod_original_formula_sum 'S3 Al2 O29 H34' _cod_database_code 9000507 _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 R070601.rod _rod_data_source.block 3500000 _rod_database.code 1000381 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 140.4794 0.0000000E+00 140.9616 10.12109 141.4437 23.93164 141.9258 41.26465 142.4079 51.67383 142.8900 83.72754 143.3721 89.20703 143.8543 75.09668 144.3364 54.10938 144.8185 19.71973 145.3006 5.861328 145.7827 4.228516 146.2648 64.56348 146.7470 101.3408 147.2291 90.90527 147.7112 66.75977 148.1933 64.07031 148.6754 92.55176 149.1575 132.1074 149.6397 150.1338 150.1218 147.2529 150.6039 148.2656 151.0860 166.2979 151.5681 194.2041 152.0502 210.0430 152.5324 200.6318 153.0145 180.3359 153.4966 172.1855 153.9787 178.5361 154.4608 201.4902 154.9429 234.0010 155.4251 212.7559 155.9072 202.6572 156.3893 227.7363 156.8714 258.3223 157.3535 277.4629 157.8356 280.7949 158.3178 269.5166 158.7999 239.6665 159.2820 176.7402 159.7641 129.7612 160.2462 118.9434 160.7283 130.7480 161.2105 151.6855 161.6926 179.8677 162.1747 209.8735 162.6568 215.7456 163.1389 173.8271 163.6210 133.2109 164.1032 106.4282 164.5853 91.12207 165.0674 80.78467 165.5495 71.58008 166.0316 63.55420 166.5137 55.63965 166.9959 55.55811 167.4780 48.54980 167.9601 17.31201 168.4422 29.06299 168.9243 62.95654 169.4064 52.14600 169.8886 23.40186 170.3707 65.36816 170.8528 49.48584 171.3349 24.93555 171.8170 23.69287 172.2991 49.53076 172.7813 82.41895 173.2634 95.86230 173.7455 77.64209 174.2276 62.49561 174.7097 49.11279 175.1918 39.37061 175.6740 35.13086 176.1561 36.95361 176.6382 44.31104 177.1203 57.93945 177.6024 82.26953 178.0845 101.9248 178.5667 115.2407 179.0488 121.3467 179.5309 116.9014 180.0130 97.18848 180.4951 72.32373 180.9772 63.91943 181.4594 74.91992 181.9415 91.65967 182.4236 114.1304 182.9057 139.7065 183.3878 154.0059 183.8699 145.8447 184.3521 125.1499 184.8342 112.2422 185.3163 109.9009 185.7984 113.5000 186.2805 124.7563 186.7626 145.2534 187.2448 164.8599 187.7269 178.8579 188.2090 185.3706 188.6911 156.2837 189.1732 190.2861 189.6553 209.1772 190.1375 215.2529 190.6196 169.1909 191.1017 194.7407 191.5838 186.4282 192.0659 176.2710 192.5480 207.0132 193.0302 162.9258 193.5123 193.6782 193.9944 193.9712 194.4765 207.7666 194.9586 191.8730 195.4408 185.2578 195.9229 208.5308 196.4050 215.0908 196.8871 195.7593 197.3692 210.3945 197.8513 164.3311 198.3335 174.7119 198.8156 207.9258 199.2977 192.9575 199.7798 210.8301 200.2619 215.9771 200.7440 163.7266 201.2262 210.7422 201.7083 214.6885 202.1904 174.3306 202.6725 217.3706 203.1546 181.9448 203.6367 174.6621 204.1189 188.7368 204.6010 181.1602 205.0831 207.7612 205.5652 201.1636 206.0473 191.5234 206.5294 194.7974 207.0116 161.6362 207.4937 196.1045 207.9758 184.2852 208.4579 195.3877 208.9400 211.6528 209.4221 187.9980 209.9043 190.3374 210.3864 189.2534 210.8685 192.6025 211.3506 201.4170 211.8327 211.9272 212.3148 219.6274 212.7970 225.9985 213.2791 224.1816 213.7612 211.4746 214.2433 192.9927 214.7254 169.2769 215.2075 141.4097 215.6897 115.9653 216.1718 103.3872 216.6539 111.8223 217.1360 118.8623 217.6181 121.8579 218.1002 124.3184 218.5824 131.1987 219.0645 144.0884 219.5466 157.8701 220.0287 162.3140 220.5108 149.6099 220.9929 145.4580 221.4751 164.7661 221.9572 191.2354 222.4393 201.7300 222.9214 187.6812 223.4035 159.2393 223.8856 134.0020 224.3678 109.2871 224.8499 92.73877 225.3320 88.39014 225.8141 92.59668 226.2962 99.54834 226.7783 110.8662 227.2605 122.6416 227.7426 125.5518 228.2247 116.7812 228.7068 98.26221 229.1889 57.83789 229.6710 7.461426 230.1532 21.11914 230.6353 12.33105 231.1174 18.42676 231.5995 45.23193 232.0816 72.66357 232.5637 85.50049 233.0459 65.18799 233.5280 20.63037 234.0101 13.48389 234.4922 22.00146 234.9743 14.95020 235.4564 11.58789 235.9386 14.45117 236.4207 14.16406 236.9028 0.4228520 237.3849 26.25195 237.8670 42.82959 238.3491 41.14551 238.8313 26.61084 239.3134 7.002441 239.7955 21.00098 240.2776 43.80762 240.7597 50.88232 241.2418 42.80518 241.7240 26.52734 242.2061 0.8046880 242.6882 31.95947 243.1703 61.38330 243.6524 92.08105 244.1345 109.7959 244.6167 90.56543 245.0988 33.90869 245.5809 5.076172 246.0630 2.396484 246.5451 31.34033 247.0272 58.18652 247.5094 80.63330 247.9915 98.50195 248.4736 113.7939 248.9557 127.1562 249.4378 128.1372 249.9199 97.55469 250.4021 61.88086 250.8842 45.71289 251.3663 55.04346 251.8484 74.11377 252.3305 85.79102 252.8126 88.68457 253.2948 96.54102 253.7769 125.9897 254.2590 154.8867 254.7411 162.7256 255.2232 143.4355 255.7053 117.4644 256.1875 108.0635 256.6696 117.2847 257.1517 129.5669 257.6338 147.1831 258.1159 162.4868 258.5981 168.0781 259.0802 161.8027 259.5623 152.1260 260.0444 147.6855 260.5265 148.1934 261.0086 155.2095 261.4908 186.8232 261.9729 214.7329 262.4550 211.1860 262.9371 169.1304 263.4192 126.7036 263.9013 140.2856 264.3835 226.2344 264.8656 281.9141 265.3477 247.6216 265.8298 197.2080 266.3119 179.0098 266.7940 202.9375 267.2762 236.7358 267.7583 237.8984 268.2404 197.9380 268.7225 171.0566 269.2046 178.9766 269.6867 196.1870 270.1689 209.4370 270.6510 216.2056 271.1331 220.2993 271.6152 225.1318 272.0973 230.3608 272.5794 238.3843 273.0616 249.0796 273.5437 263.1445 274.0258 285.6597 274.5079 316.2671 274.9900 342.3511 275.4721 346.5635 275.9543 324.3301 276.4364 309.6069 276.9185 310.4126 277.4006 317.5640 277.8827 325.7935 278.3648 335.1016 278.8470 350.7041 279.3291 387.0601 279.8112 450.6812 280.2933 482.5718 280.7754 440.3984 281.2575 392.8271 281.7397 370.5420 282.2218 375.3848 282.7039 395.1758 283.1860 428.1997 283.6681 477.3906 284.1502 498.8281 284.6324 459.2124 285.1145 417.2886 285.5966 401.4888 286.0787 410.1831 286.5608 426.1621 287.0429 436.1553 287.5251 439.9287 288.0072 441.5386 288.4893 438.0586 288.9714 439.4551 289.4535 454.8306 289.9356 479.4844 290.4178 498.6367 290.8999 497.4473 291.3820 477.2471 291.8641 463.0864 292.3462 457.1338 292.8283 457.1265 293.3105 464.0811 293.7926 475.0444 294.2747 484.2441 294.7568 487.1670 295.2389 484.8438 295.7210 485.8018 296.2032 490.6743 296.6853 498.3994 297.1674 508.6377 297.6495 519.8291 298.1316 530.6357 298.6137 542.8643 299.0959 556.0220 299.5780 563.1479 300.0601 554.3574 300.5422 557.5366 301.0243 597.3901 301.5064 652.1875 301.9886 688.7593 302.4707 685.3667 302.9528 659.7856 303.4349 655.1777 303.9170 681.1709 304.3991 708.0181 304.8813 726.0127 305.3634 736.2891 305.8455 737.3926 306.3276 726.5977 306.8097 710.9219 307.2918 702.4756 307.7740 703.6089 308.2561 706.5039 308.7382 715.3857 309.2203 721.7007 309.7024 713.4937 310.1845 683.2759 310.6667 651.9604 311.1488 650.9341 311.6309 685.5283 312.1130 708.9487 312.5951 698.7812 313.0772 674.9219 313.5594 653.8413 314.0415 638.8813 314.5236 625.1958 315.0057 603.5400 315.4878 572.7002 315.9699 551.8760 316.4521 557.9683 316.9342 566.7046 317.4163 550.1836 317.8984 505.7100 318.3805 465.5684 318.8626 458.3691 319.3448 478.4673 319.8269 490.5674 320.3090 490.2607 320.7911 478.2422 321.2732 450.2124 321.7553 406.1855 322.2375 368.8916 322.7196 359.9302 323.2017 370.2036 323.6838 369.6948 324.1659 353.5474 324.6480 331.8745 325.1302 309.5586 325.6123 288.3721 326.0944 276.5664 326.5765 283.0508 327.0586 295.5103 327.5407 294.0220 328.0229 279.0063 328.5050 264.3613 328.9871 267.1826 329.4692 280.7720 329.9513 283.0449 330.4334 256.6899 330.9156 225.5176 331.3977 216.4258 331.8798 229.8550 332.3619 244.2246 332.8440 244.3169 333.3261 235.6855 333.8083 240.4170 334.2904 271.9287 334.7725 301.4526 335.2546 308.5562 335.7367 298.1899 336.2188 286.2090 336.7010 279.3447 337.1831 276.8086 337.6652 276.2588 338.1473 284.8657 338.6294 285.0752 339.1115 259.7666 339.5937 221.3062 340.0758 197.8208 340.5579 201.4932 341.0400 221.0640 341.5221 234.1880 342.0042 242.3950 342.4864 242.5791 342.9685 228.6099 343.4506 208.3306 343.9327 192.4214 344.4148 183.7661 344.8969 175.7974 345.3791 157.9141 345.8612 120.0381 346.3433 100.4917 346.8254 108.3076 347.3075 128.4331 347.7896 156.6606 348.2718 189.0879 348.7539 210.9551 349.2360 205.4951 349.7181 166.6133 350.2002 138.7539 350.6823 124.5928 351.1645 116.8989 351.6466 118.5332 352.1287 124.5732 352.6108 121.6958 353.0929 97.94092 353.5750 55.38623 354.0572 32.88574 354.5393 49.64453 355.0214 65.07227 355.5035 72.04053 355.9856 71.61865 356.4677 65.20361 356.9499 53.09912 357.4320 38.19727 357.9141 29.89746 358.3962 30.65820 358.8783 35.31104 359.3604 52.41357 359.8426 68.19873 360.3247 66.02979 360.8068 41.41895 361.2889 9.472656 361.7710 2.814941 362.2531 14.95410 362.7353 24.24658 363.2174 11.48340 363.6995 1.962402 364.1816 1.157715 364.6637 14.20068 365.1458 31.63818 365.6280 37.74121 366.1101 31.50098 366.5922 28.01562 367.0743 29.84570 367.5564 32.27002 368.0385 34.23779 368.5207 35.15039 369.0028 33.75830 369.4849 28.90967 369.9670 21.13574 370.4491 13.02490 370.9312 6.296875 371.4134 4.510742 371.8955 33.76709 372.3776 66.15918 372.8597 76.07275 373.3418 46.48926 373.8239 1.171387 374.3061 29.86572 374.7882 46.23291 375.2703 50.51025 375.7524 34.93311 376.2345 12.20312 376.7166 0.6474610 377.1988 6.230469 377.6809 10.16162 378.1630 10.57959 378.6451 47.06445 379.1272 56.97168 379.6093 17.08789 380.0915 35.49512 380.5736 46.27295 381.0557 13.29443 381.5378 17.29102 382.0199 27.33301 382.5020 27.63184 382.9842 37.74316 383.4663 61.76904 383.9484 77.46191 384.4305 56.43213 384.9126 5.459473 385.3947 37.91895 385.8769 14.32178 386.3590 18.85352 386.8411 30.68994 387.3232 22.84326 387.8053 11.39600 388.2874 6.831055 388.7696 8.032227 389.2517 5.729980 389.7338 11.68359 390.2159 18.77637 390.6980 3.941406 391.1801 38.00439 391.6623 54.11230 392.1444 39.64697 392.6265 7.203613 393.1086 16.44043 393.5907 29.12256 394.0728 34.81396 394.5550 24.19092 395.0371 13.35693 395.5192 17.77588 396.0013 38.17773 396.4834 60.27539 396.9655 65.90186 397.4477 50.42188 397.9298 43.57861 398.4119 51.72559 398.8940 62.88232 399.3761 77.26172 399.8582 91.36816 400.3404 97.35205 400.8225 86.20898 401.3046 64.30225 401.7867 62.89209 402.2688 95.72803 402.7509 124.2236 403.2331 135.2378 403.7152 135.6416 404.1973 131.3682 404.6794 122.6128 405.1615 116.0181 405.6436 119.8872 406.1258 134.5054 406.6079 157.2886 407.0900 197.4590 407.5721 237.2891 408.0542 258.4878 408.5363 259.4990 409.0185 257.7852 409.5006 264.7104 409.9827 276.6426 410.4648 281.8296 410.9469 275.6050 411.4290 272.1968 411.9112 293.0312 412.3933 332.8940 412.8754 355.9097 413.3575 341.5591 413.8396 318.1641 414.3217 311.3984 414.8039 320.2373 415.2860 329.0771 415.7681 328.4795 416.2502 320.4653 416.7323 314.9297 417.2144 304.2241 417.6966 304.4487 418.1787 330.4204 418.6608 367.0938 419.1429 390.4424 419.6250 391.9170 420.1071 383.8076 420.5893 384.2827 421.0714 401.0615 421.5535 408.8286 422.0356 396.5859 422.5177 386.5015 422.9998 395.7583 423.4820 422.2900 423.9641 449.7529 424.4462 463.9355 424.9283 464.8848 425.4104 461.6001 425.8925 442.4697 426.3747 432.5640 426.8568 439.5029 427.3389 459.1665 427.8210 488.1143 428.3031 526.9331 428.7852 565.7065 429.2674 580.1836 429.7495 560.1392 430.2316 546.6274 430.7137 556.8774 431.1958 578.7314 431.6779 606.6680 432.1601 637.3130 432.6422 664.1777 433.1243 680.3940 433.6064 688.0928 434.0885 698.4883 434.5706 714.4810 435.0528 729.5229 435.5349 731.1206 436.0170 723.5806 436.4991 726.5898 436.9812 761.2544 437.4633 804.1724 437.9455 820.5747 438.4276 812.4912 438.9097 820.4756 439.3918 871.6948 439.8739 950.4702 440.3560 1002.120 440.8382 1026.505 441.3203 1028.121 441.8024 984.8657 442.2845 931.0620 442.7666 917.0015 443.2487 951.6499 443.7309 1005.756 444.2130 1038.571 444.6951 1043.916 445.1772 1050.807 445.6593 1059.728 446.1415 1069.498 446.6236 1080.637 447.1057 1092.162 447.5878 1100.650 448.0699 1102.036 448.5521 1098.703 449.0342 1103.371 449.5163 1114.973 449.9984 1142.458 450.4805 1205.604 450.9626 1274.023 451.4448 1311.860 451.9269 1308.395 452.4090 1300.284 452.8911 1342.545 453.3732 1437.791 453.8553 1500.681 454.3375 1500.222 454.8196 1484.666 455.3017 1487.050 455.7838 1505.671 456.2659 1531.644 456.7480 1569.437 457.2302 1608.784 457.7123 1627.963 458.1944 1624.995 458.6765 1631.969 459.1586 1675.019 459.6407 1739.815 460.1229 1778.903 460.6050 1769.760 461.0871 1768.374 461.5692 1810.757 462.0513 1873.569 462.5334 1915.375 463.0156 1923.509 463.4977 1913.158 463.9798 1902.991 464.4619 1888.277 464.9440 1891.193 465.4261 1928.273 465.9083 1966.930 466.3904 1987.644 466.8725 1993.585 467.3546 1999.846 467.8367 2018.180 468.3188 2043.380 468.8010 2047.073 469.2831 2009.880 469.7652 1981.054 470.2473 1972.917 470.7294 1973.946 471.2115 1975.165 471.6937 1974.007 472.1758 1969.429 472.6579 1961.934 473.1400 1951.420 473.6221 1929.633 474.1042 1891.110 474.5864 1847.546 475.0685 1802.147 475.5506 1757.619 476.0327 1722.522 476.5148 1710.679 476.9969 1703.363 477.4791 1680.688 477.9612 1642.854 478.4433 1590.801 478.9254 1520.147 479.4075 1439.957 479.8896 1373.009 480.3718 1322.430 480.8539 1274.629 481.3360 1223.133 481.8181 1174.351 482.3002 1141.821 482.7823 1125.460 483.2645 1103.355 483.7466 1051.070 484.2287 964.6265 484.7108 893.5117 485.1929 848.0610 485.6750 804.6582 486.1572 752.9951 486.6393 699.4204 487.1214 655.3149 487.6035 626.6182 488.0856 605.3428 488.5677 573.0234 489.0499 521.7070 489.5320 484.9526 490.0141 490.0371 490.4962 493.7490 490.9783 467.0972 491.4604 412.7729 491.9426 358.1777 492.4247 318.4121 492.9068 292.1455 493.3889 275.5771 493.8710 269.6260 494.3531 267.1245 494.8353 265.2583 495.3174 261.7021 495.7995 253.0669 496.2816 235.9575 496.7637 223.3052 497.2458 220.7983 497.7280 224.9863 498.2101 234.0649 498.6922 248.1348 499.1743 257.6919 499.6564 248.9805 500.1385 217.0918 500.6207 194.0615 501.1028 175.7285 501.5849 167.2163 502.0670 179.5986 502.5491 203.3472 503.0313 218.3145 503.5134 212.7871 503.9955 195.5469 504.4776 189.4790 504.9597 203.2935 505.4418 208.9629 505.9240 194.1792 506.4061 176.9165 506.8882 168.3740 507.3703 169.6836 507.8524 173.9287 508.3345 174.2383 508.8167 172.8799 509.2988 180.5532 509.7809 201.9888 510.2630 213.5288 510.7451 190.8223 511.2272 152.3408 511.7094 139.3037 512.1915 167.7319 512.6736 196.0649 513.1557 199.7256 513.6378 190.8540 514.1199 191.6221 514.6021 207.3779 515.0842 226.9111 515.5663 238.5908 516.0484 242.2207 516.5305 237.9038 517.0126 214.5625 517.4948 196.2461 517.9769 197.5420 518.4590 209.9604 518.9411 216.8760 519.4232 210.2378 519.9053 199.4062 520.3875 205.9526 520.8696 238.9727 521.3517 257.8535 521.8338 241.9092 522.3159 223.6416 522.7980 221.4746 523.2802 233.5796 523.7623 246.9126 524.2444 255.1206 524.7265 259.6113 525.2086 264.9033 525.6907 271.4517 526.1729 268.3999 526.6550 245.5845 527.1371 213.5786 527.6192 194.8735 528.1013 192.0381 528.5834 194.0806 529.0656 205.4209 529.5477 215.9473 530.0298 212.4829 530.5119 194.3730 530.9940 170.9922 531.4761 148.6558 531.9583 127.8740 532.4404 120.6611 532.9225 143.4990 533.4046 161.3501 533.8867 171.3516 534.3688 172.2852 534.8510 159.2715 535.3331 131.9980 535.8152 103.4902 536.2973 91.33936 536.7794 95.35156 537.2615 93.58545 537.7437 81.37842 538.2258 68.60400 538.7079 61.18018 539.1900 57.52295 539.6721 54.86426 540.1542 53.93994 540.6364 51.85889 541.1185 44.54785 541.6006 33.90283 542.0827 26.76025 542.5648 25.79736 543.0469 26.39990 543.5291 22.37646 544.0112 12.36963 544.4933 2.266113 544.9754 11.54639 545.4575 21.99316 545.9396 23.23389 546.4218 18.20996 546.9039 13.87354 547.3860 13.99561 547.8681 15.83154 548.3502 11.48877 548.8323 4.583008 549.3145 10.67676 549.7966 4.848633 550.2787 24.15381 550.7608 42.53662 551.2429 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