#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:22:14 +0300 (Thu, 24 May 2018) $ #$Revision: 683 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310005.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2310005 loop_ _publ_author_name 'Larson, A. C.' 'Cromer, D. T.' _publ_section_title ; Refinement of the alum structures. III. X-ray study of the a alums, K, Rb and NH4Al(SO4)2*12H2O ; _journal_name_full 'Acta Crystallographica' _journal_page_first 793 _journal_page_last 800 _journal_paper_doi 10.1107/S0365110X67001586 _journal_volume 22 _journal_year 1967 _chemical_compound_source Synthetic _chemical_formula_sum 'Al H24 K1.3 O20 S2' _chemical_name_mineral Alum-(K) _space_group_IT_number 205 _symmetry_space_group_name_Hall '-P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P a -3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 12.157 _cell_length_b 12.157 _cell_length_c 12.157 _cell_volume 1796.715 _exptl_crystal_density_diffrn 1.797 _cod_original_sg_symbol_H-M 'P a 3' _cod_original_formula_sum 'K1.3 Al S2 O20 H24' _cod_database_code 9014255 _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 R060014.rod _rod_data_source.block 3500000 _rod_database.code 2310005 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 9014255 COD http://www.crystallography.net/cod/9014255.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 120.8869 0.0000000E+00 121.3690 0.7621000 121.8511 0.2511600 122.3332 3.9246000E-02 122.8154 0.6758270 123.2975 1.385437 123.7796 2.282089 124.2617 3.640991 124.7438 5.467087 125.2259 7.607040 125.7081 9.932785 126.1902 12.32372 126.6723 13.78375 127.1544 14.52083 127.6365 15.42242 128.1186 16.77432 128.6008 18.99240 129.0829 21.20406 129.5650 21.70000 130.0471 20.59369 130.5292 19.66103 131.0113 20.85892 131.4935 23.62654 131.9756 25.58128 132.4577 25.68694 132.9398 24.68562 133.4219 24.82454 133.9040 26.23019 134.3862 27.71320 134.8683 27.69310 135.3504 26.20703 135.8325 25.25876 136.3146 25.65509 136.7967 27.24405 137.2789 28.59010 137.7610 29.70107 138.2431 30.58574 138.7252 31.27699 139.2073 31.78523 139.6894 32.06139 140.1716 31.93289 140.6537 31.26395 141.1358 31.27818 141.6179 32.18802 142.1000 33.56020 142.5821 34.47513 143.0643 34.56889 143.5464 34.99203 144.0285 36.36082 144.5106 39.29810 144.9927 41.52260 145.4748 42.80309 145.9570 43.40685 146.4391 44.06396 146.9212 45.00540 147.4033 45.72910 147.8854 45.95604 148.3675 44.99673 148.8497 44.62704 149.3318 45.22574 149.8139 46.55292 150.2960 47.42889 150.7781 47.45146 151.2602 47.31320 151.7424 47.38792 152.2245 48.19502 152.7066 48.62076 153.1887 48.33951 153.6708 47.43452 154.1529 46.90062 154.6351 47.22986 155.1172 47.68851 155.5993 47.78656 156.0814 47.62447 156.5635 46.94510 157.0456 45.30191 157.5278 42.71829 158.0099 40.83632 158.4920 40.53760 158.9741 40.81552 159.4562 40.77150 159.9383 39.77788 160.4205 38.81827 160.9026 38.22855 161.3847 38.03987 161.8668 37.98131 162.3489 38.25519 162.8310 38.52736 163.3132 38.40660 163.7953 37.11414 164.2774 35.89656 164.7595 35.53493 165.2416 36.21272 165.7237 36.78476 166.2059 36.39217 166.6880 35.57130 167.1701 35.13925 167.6522 35.79121 168.1343 36.73096 168.6164 37.41898 169.0985 37.78052 169.5807 37.96193 170.0628 38.03894 170.5449 38.00970 171.0270 37.87154 171.5091 37.40714 171.9912 36.94293 172.4734 36.82799 172.9555 37.17140 173.4376 37.65948 173.9197 37.92262 174.4018 38.09390 174.8839 38.54240 175.3661 39.60297 175.8482 41.01917 176.3303 42.48665 176.8124 43.99101 177.2945 45.46144 177.7766 46.66725 178.2588 47.71715 178.7409 48.84375 179.2230 50.72517 179.7051 53.04556 180.1872 55.23483 180.6693 57.28247 181.1515 59.00308 181.6336 59.92197 182.1157 60.13676 182.5978 60.34654 183.0799 60.98520 183.5620 61.99022 184.0442 63.25162 184.5263 64.91641 185.0084 66.60582 185.4905 67.63867 185.9726 68.03052 186.4547 68.24722 186.9369 68.60687 187.4190 69.09142 187.9011 69.64729 188.3832 70.43738 188.8653 71.15738 189.3474 70.98430 189.8296 69.89027 190.3117 68.64203 190.7938 68.01440 191.2759 67.90108 191.7580 67.42703 192.2401 66.31613 192.7223 64.72247 193.2044 63.09392 193.6865 61.42821 194.1686 59.70856 194.6507 58.03885 195.1328 56.39705 195.6150 54.28656 196.0971 51.40720 196.5792 48.01781 197.0613 45.14128 197.5434 42.83521 198.0255 40.93102 198.5077 39.54471 198.9898 38.66597 199.4719 37.09912 199.9540 34.28667 200.4361 30.61372 200.9182 28.06329 201.4004 26.87106 201.8825 25.98788 202.3646 24.36551 202.8467 21.96620 203.3288 19.71785 203.8109 17.82727 204.2931 16.24551 204.7752 14.82376 205.2573 13.64415 205.7394 12.50610 206.2215 11.07161 206.7036 9.230484 207.1858 7.712738 207.6679 6.733948 208.1500 6.233505 208.6321 5.707062 209.1142 5.186630 209.5963 4.678558 210.0785 4.134811 210.5606 3.513000 211.0427 2.988266 211.5248 2.605972 212.0069 2.361557 212.4890 2.128845 212.9712 1.856277 213.4533 1.670715 213.9354 1.772095 214.4175 2.281662 214.8996 2.725464 215.3817 3.006989 215.8639 3.130829 216.3460 3.105911 216.8281 2.855240 217.3102 2.545547 217.7923 2.329712 218.2744 2.122437 218.7565 2.228012 219.2387 2.888107 219.7208 4.131683 220.2029 4.734360 220.6850 4.455780 221.1671 3.825577 221.6492 3.423630 222.1314 3.313477 222.6135 3.274750 223.0956 3.267502 223.5777 3.280945 224.0598 3.342819 224.5419 3.512283 225.0241 3.673004 225.5062 3.687378 225.9883 3.507080 226.4704 3.280746 226.9525 3.042297 227.4346 2.784134 227.9168 2.551758 228.3989 2.369904 228.8810 2.180420 229.3631 1.887756 229.8452 1.262527 230.3273 1.000992 230.8095 1.413940 231.2916 2.544952 231.7737 3.118011 232.2558 2.901672 232.7379 2.362869 233.2200 1.960663 233.7022 1.715347 234.1843 1.582794 234.6664 1.571548 235.1485 1.682205 235.6306 1.815338 236.1127 1.968124 236.5949 2.146400 237.0770 2.366402 237.5591 2.688972 238.0412 2.933212 238.5233 3.052010 239.0054 3.044243 239.4876 3.061859 239.9697 3.234497 240.4518 3.292336 240.9339 2.938011 241.4160 1.825813 241.8981 0.9997710 242.3803 0.7659300 242.8624 1.096840 243.3445 1.052986 243.8266 0.3618320 244.3087 0.4000090 244.7908 0.7352750 245.2730 0.4120480 245.7551 0.1263280 246.2372 3.8536001E-02 246.7193 8.3861999E-02 247.2014 2.7641000E-02 247.6835 0.1775670 248.1657 0.4264680 248.6478 0.6477740 249.1299 0.8928600 249.6120 0.9989090 250.0941 0.8710710 250.5762 0.5562210 251.0584 0.4487300 251.5405 0.6386180 252.0226 0.9105380 252.5047 1.112190 252.9868 1.223320 253.4689 1.303635 253.9511 1.294670 254.4332 1.245796 254.9153 1.499077 255.3974 2.336220 255.8795 3.036758 256.3616 3.061531 256.8438 2.046814 257.3259 1.335449 257.8080 1.180023 258.2901 1.391571 258.7722 1.165337 259.2543 0.1728820 259.7365 0.7023470 260.2186 0.8983000 260.7007 0.1007160 261.1828 0.4183200 261.6649 0.4848400 262.1470 0.2669600 262.6292 0.3003690 263.1113 0.7057420 263.5934 1.120316 264.0755 1.391846 264.5576 1.554573 265.0397 1.431488 265.5219 0.8777240 266.0040 0.1275940 266.4861 0.2525410 266.9682 0.1356960 267.4503 3.4088001E-02 267.9324 5.9119999E-02 268.4146 7.6256000E-02 268.8967 0.2749630 269.3788 0.5395740 269.8609 0.8676150 270.3430 1.279587 270.8251 1.817635 271.3073 2.301445 271.7894 2.665939 272.2715 2.914024 272.7536 2.997490 273.2357 2.853844 273.7178 2.634956 274.2000 2.554337 274.6821 2.618851 275.1642 2.795479 275.6463 3.096916 276.1284 3.522728 276.6105 3.964622 277.0927 4.463142 277.5748 4.888741 278.0569 5.050507 278.5390 4.924728 279.0211 4.728706 279.5032 4.430176 279.9854 4.083931 280.4675 4.217972 280.9496 4.930519 281.4317 5.798325 281.9138 6.356461 282.3959 6.593773 282.8781 6.862022 283.3602 7.319870 283.8423 7.869919 284.3244 7.985474 284.8065 7.592911 285.2886 7.226768 285.7708 7.462555 286.2529 8.263458 286.7350 8.946320 287.2171 9.358170 287.6992 9.567192 288.1813 9.675903 288.6635 9.670006 289.1456 9.801414 289.6277 10.48214 290.1098 11.58218 290.5919 12.13337 291.0740 11.79362 291.5562 11.12385 292.0383 11.27499 292.5204 12.21519 293.0025 13.26974 293.4846 14.10537 293.9667 14.72060 294.4489 15.05959 294.9310 15.05157 295.4131 14.93360 295.8952 15.07052 296.3773 15.42730 296.8594 15.77136 297.3416 15.82016 297.8237 15.78156 298.3058 16.19826 298.7879 17.17562 299.2700 18.27386 299.7521 18.89747 300.2343 19.19119 300.7164 19.58570 301.1985 20.35357 301.6806 21.32706 302.1627 22.27356 302.6448 23.19774 303.1270 24.02682 303.6091 24.72903 304.0912 25.26281 304.5733 25.58093 305.0554 25.31142 305.5375 24.99438 306.0197 25.35592 306.5018 26.35351 306.9839 27.33878 307.4660 27.68788 307.9481 27.77943 308.4302 28.14721 308.9124 29.21431 309.3945 30.31950 309.8766 30.91382 310.3587 31.07352 310.8408 31.13842 311.3229 31.24411 311.8051 31.40847 312.2872 31.66299 312.7693 32.02863 313.2514 32.27490 313.7335 32.34538 314.2156 32.31693 314.6978 32.29154 315.1799 32.14446 315.6620 32.03352 316.1441 32.07327 316.6262 32.46539 317.1083 32.86628 317.5905 32.93060 318.0726 32.85941 318.5547 33.02431 319.0368 34.26447 319.5189 35.31377 320.0010 35.39755 320.4832 34.21593 320.9653 33.17191 321.4474 32.72583 321.9295 32.62219 322.4116 32.58478 322.8937 32.79037 323.3759 32.83162 323.8580 32.50056 324.3401 31.77464 324.8222 31.14478 325.3043 30.61878 325.7864 30.25224 326.2686 30.09903 326.7507 30.51364 327.2328 30.76906 327.7149 30.77694 328.1970 30.53564 328.6791 30.16821 329.1613 29.49547 329.6434 28.82146 330.1255 28.30960 330.6076 28.14988 331.0897 27.87232 331.5718 27.44113 332.0540 26.89113 332.5361 26.37410 333.0182 26.02197 333.5003 25.55637 333.9824 24.80903 334.4645 23.55640 334.9467 22.66749 335.4288 22.28812 335.9109 22.17103 336.3930 21.92316 336.8751 21.48214 337.3572 21.14759 337.8394 21.05383 338.3215 21.16562 338.8036 20.77312 339.2857 19.74733 339.7678 18.60485 340.2499 17.85429 340.7320 17.53387 341.2141 17.23009 341.6963 16.87566 342.1784 16.46302 342.6605 16.01586 343.1426 15.54150 343.6247 15.03369 344.1068 14.45168 344.5890 13.80414 345.0711 13.27840 345.5532 12.94944 346.0353 12.69176 346.5174 12.15176 346.9995 11.32872 347.4817 10.70824 347.9638 10.81171 348.4459 11.39309 348.9280 11.54424 349.4101 11.16378 349.8922 10.50078 350.3744 9.728149 350.8565 8.903526 351.3386 8.245392 351.8207 7.895866 352.3028 7.773636 352.7849 7.863937 353.2671 8.173050 353.7492 8.300011 354.2313 7.709206 354.7134 6.725662 355.1955 5.917877 355.6776 5.619545 356.1598 5.448959 356.6419 4.934143 357.1240 4.168297 357.6061 3.649422 358.0882 3.843834 358.5703 4.356827 359.0525 4.836639 359.5346 5.296623 360.0167 5.529266 360.4988 5.296242 360.9809 4.740921 361.4630 4.178650 361.9452 3.630104 362.4273 3.189491 362.9094 2.966187 363.3915 3.039673 363.8736 2.999290 364.3557 2.528236 364.8379 1.930000 365.3200 1.561462 365.8021 1.620667 366.2842 1.802788 366.7663 2.162544 367.2484 2.703751 367.7306 2.865715 368.2127 2.283936 368.6948 1.491959 369.1769 0.8395540 369.6590 8.7608002E-02 370.1411 0.1993560 370.6233 0.3833010 371.1054 1.512741 371.5875 1.917847 372.0696 0.9424900 372.5517 3.6522001E-02 373.0338 0.1091770 373.5160 0.9904250 373.9981 1.408134 374.4802 0.7923810 374.9623 0.2195740 375.4444 0.5553210 375.9265 2.8870000E-02 376.4087 0.6078800 376.8908 0.9090420 377.3729 0.9431610 377.8550 0.9971010 378.3371 1.113922 378.8192 1.131653 379.3014 0.7576220 379.7835 4.2610001E-02 380.2656 0.4692540 380.7477 0.2607420 381.2298 0.3097230 381.7119 0.5434650 382.1941 0.4307560 382.6762 0.2843700 383.1583 0.3813100 383.6404 0.6315310 384.1225 0.6319890 384.6046 0.2920230 385.0868 0.1123350 385.5689 0.2532200 386.0510 0.1637190 386.5331 2.7542001E-02 387.0152 0.4718480 387.4973 0.8987270 387.9795 0.8155820 388.4616 0.2209240 388.9437 0.3657300 389.4258 0.4759370 389.9079 0.3393940 390.3900 0.2880250 390.8722 0.4943850 391.3543 0.7318650 391.8364 0.8292920 392.3185 0.8175200 392.8006 0.8112490 393.2827 0.7701340 393.7649 0.8168560 394.2470 1.130608 394.7291 1.962311 395.2112 2.438385 395.6933 1.833611 396.1754 0.7726820 396.6576 0.1893160 397.1397 0.8931270 397.6218 1.555862 398.1039 1.744370 398.5860 1.407799 399.0681 0.9714740 399.5503 0.1942600 400.0324 0.5018230 400.5145 0.7915420 400.9966 0.1975100 401.4787 0.1176610 401.9608 0.1097950 402.4430 0.6927950 402.9251 0.8568570 403.4072 0.2555690 403.8893 0.2355580 404.3714 0.1638410 404.8535 0.6622310 405.3357 1.271370 405.8178 1.665390 406.2999 1.829369 406.7820 1.618446 407.2641 0.9228210 407.7462 0.4878080 408.2284 0.5837020 408.7105 1.119019 409.1926 1.734428 409.6747 2.457870 410.1568 3.061348 410.6389 3.214256 411.1211 3.018425 411.6032 3.109955 412.0853 3.683235 412.5674 4.411102 413.0495 4.760529 413.5316 4.811806 414.0138 4.952477 414.4959 5.520920 414.9780 6.269684 415.4601 6.748222 415.9422 6.919022 416.4243 7.188637 416.9065 8.058128 417.3886 9.203720 417.8707 10.11578 418.3528 10.27716 418.8349 10.48053 419.3170 11.28757 419.7992 12.60873 420.2813 13.96341 420.7634 15.10327 421.2455 16.26111 421.7276 17.60833 422.2097 19.27625 422.6919 20.89996 423.1740 22.47400 423.6561 23.94394 424.1382 25.26018 424.6203 26.10129 425.1024 27.06296 425.5846 28.35161 426.0667 29.98148 426.5488 31.50165 427.0309 32.57687 427.5130 33.82523 427.9951 35.81276 428.4773 39.27246 428.9594 41.97971 429.4415 43.41862 429.9236 44.12024 430.4057 45.49406 430.8878 47.70183 431.3700 50.24857 431.8521 52.95139 432.3342 55.79601 432.8163 58.36934 433.2984 60.66882 433.7805 62.89743 434.2627 65.20868 434.7448 67.57381 435.2269 69.92496 435.7090 72.40738 436.1911 74.74167 436.6732 76.20459 437.1554 76.88675 437.6375 77.45493 438.1196 78.26459 438.6017 79.33580 439.0838 80.75610 439.5659 82.58437 440.0480 84.31082 440.5302 85.55217 441.0123 86.42126 441.4944 87.09271 441.9765 87.51773 442.4586 87.86415 442.9407 88.14362 443.4229 88.39218 443.9050 88.81764 444.3871 89.69162 444.8692 90.64574 445.3513 91.42821 445.8334 91.91989 446.3156 92.37898 446.7977 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