#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:33:30 +0300 (Thu, 24 May 2018) $ #$Revision: 890 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310009.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_2310009 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 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 R060014.rod _rod_data_source.block 3500000 _rod_database.code 2310009 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 104.1524 0.0000000E+00 104.6345 0.4941640 105.1166 0.8196410 105.5988 0.5977330 106.0809 0.1456380 106.5630 5.2460000E-02 107.0451 6.1501000E-02 107.5272 0.3123400 108.0093 0.3537450 108.4915 0.2713010 108.9736 0.1730190 109.4557 5.4802001E-02 109.9378 6.6513002E-02 110.4199 0.1602170 110.9020 0.4066010 111.3842 0.3491900 111.8663 0.2795030 112.3484 1.224831 112.8305 2.128532 113.3126 2.731155 113.7947 3.025398 114.2769 3.367096 114.7590 3.901489 115.2411 4.345627 115.7232 4.533813 116.2053 4.508827 116.6874 4.463379 117.1695 4.605492 117.6517 5.011253 118.1338 5.252594 118.6159 5.190216 119.0980 5.053352 119.5801 5.021835 120.0622 5.134605 120.5444 5.344810 121.0265 5.571739 121.5086 5.793648 121.9907 6.189621 122.4728 7.005867 122.9549 8.046913 123.4371 8.799934 123.9192 9.037674 124.4013 9.039307 124.8834 9.062218 125.3655 9.093109 125.8476 9.331985 126.3298 10.05518 126.8119 11.30795 127.2940 12.43980 127.7761 13.10678 128.2582 13.68661 128.7404 14.41873 129.2225 15.36778 129.7046 16.39926 130.1867 17.27245 130.6688 17.84180 131.1509 18.53107 131.6331 19.45180 132.1152 20.47423 132.5973 21.50964 133.0794 22.51210 133.5615 23.46230 134.0436 24.27000 134.5258 24.72914 135.0079 25.25926 135.4900 25.89591 135.9721 26.64380 136.4542 27.52971 136.9363 28.59622 137.4184 29.82083 137.9006 30.82439 138.3827 31.62141 138.8648 32.25246 139.3469 32.55694 139.8290 32.61509 140.3111 32.88609 140.7933 33.82197 141.2754 35.36472 141.7575 36.72684 142.2396 37.88583 142.7217 38.83403 143.2038 39.47741 143.6860 39.75011 144.1681 40.00282 144.6502 40.63264 145.1323 41.47812 145.6144 42.17516 146.0965 42.35805 146.5787 42.25153 147.0608 42.60524 147.5429 43.70734 148.0250 44.94641 148.5071 45.99076 148.9892 46.87086 149.4714 47.69337 149.9535 48.58577 150.4356 49.57090 150.9177 50.31200 151.3998 50.74273 151.8819 50.94966 152.3641 50.78622 152.8462 50.34274 153.3283 49.94600 153.8104 50.06871 154.2925 51.16902 154.7746 51.46400 155.2568 50.36229 155.7389 49.06184 156.2210 48.37370 156.7031 48.43188 157.1852 48.74280 157.6673 48.52208 158.1495 47.19753 158.6316 46.30367 159.1137 45.99693 159.5958 46.03061 160.0779 46.23505 160.5600 46.56206 161.0422 46.89246 161.5243 46.94547 162.0064 46.54247 162.4885 46.18629 162.9706 46.02537 163.4527 45.98100 163.9349 45.89935 164.4170 45.73038 164.8991 45.50144 165.3812 45.22917 165.8633 44.89551 166.3454 44.56966 166.8276 44.30568 167.3097 44.09485 167.7918 43.84892 168.2739 43.53017 168.7560 43.15896 169.2381 42.71065 169.7203 42.11279 170.2024 41.67807 170.6845 41.81453 171.1666 42.62121 171.6487 43.42024 172.1308 44.04405 172.6130 44.52812 173.0951 44.84718 173.5772 44.97627 174.0593 45.02798 174.5414 45.13972 175.0235 45.13728 175.5057 45.61239 175.9878 46.94344 176.4699 48.59534 176.9520 50.11990 177.4341 51.31456 177.9162 52.22308 178.3984 52.97686 178.8805 53.29703 179.3626 53.82349 179.8447 54.71213 180.3268 55.82128 180.8089 56.99318 181.2911 58.13986 181.7732 59.26510 182.2553 60.40051 182.7374 61.62956 183.2195 62.78253 183.7016 63.83599 184.1838 64.79074 184.6659 65.63385 185.1480 66.34533 185.6301 66.94667 186.1122 67.64848 186.5943 68.64081 187.0765 69.51636 187.5586 70.19920 188.0407 70.65491 188.5228 70.78461 189.0049 70.48371 189.4870 69.76911 189.9692 68.96352 190.4513 67.93096 190.9334 66.92165 191.4155 66.24289 191.8976 65.86282 192.3797 65.21488 192.8619 63.80196 193.3440 61.84182 193.8261 60.03506 194.3082 58.57064 194.7903 57.15644 195.2724 55.47739 195.7546 53.50014 196.2367 51.55997 196.7188 50.09582 197.2009 48.76451 197.6830 47.06095 198.1651 44.68613 198.6473 42.01061 199.1294 39.58799 199.6115 37.44928 200.0936 35.40893 200.5757 33.36572 201.0578 31.36762 201.5400 29.47897 202.0221 27.74352 202.5042 26.08937 202.9863 24.30463 203.4684 22.25141 203.9505 20.34310 204.4327 18.64384 204.9148 17.15860 205.3969 15.92104 205.8790 14.98753 206.3611 14.27027 206.8432 13.27339 207.3254 11.54046 207.8075 10.04115 208.2896 9.055893 208.7717 8.437897 209.2538 7.984589 209.7359 7.585388 210.2181 7.203510 210.7002 6.615688 211.1823 5.485149 211.6644 4.514835 212.1465 3.836239 212.6286 3.393463 213.1108 3.099289 213.5929 2.925224 214.0750 2.865646 214.5571 2.763790 215.0392 2.551918 215.5213 2.374546 216.0035 2.288486 216.4856 2.273350 216.9677 2.283081 217.4498 2.281467 217.9319 2.268967 218.4140 2.279636 218.8961 2.363495 219.3783 2.416553 219.8604 2.344288 220.3425 2.199776 220.8246 2.153671 221.3067 2.347107 221.7888 2.717293 222.2710 2.854244 222.7531 2.545944 223.2352 2.240742 223.7173 2.211449 224.1994 2.403515 224.6815 2.535248 225.1637 2.411835 225.6458 2.103966 226.1279 1.912399 226.6100 1.833344 227.0921 1.866425 227.5742 2.124771 228.0564 2.574978 228.5385 2.837818 229.0206 2.555782 229.5027 2.008747 229.9848 1.836987 230.4669 2.275814 230.9491 2.828514 231.4312 3.028229 231.9133 2.871418 232.3954 2.789719 232.8775 3.167118 233.3596 3.642365 233.8418 3.682674 234.3239 3.034649 234.8060 2.319279 235.2881 2.288921 235.7702 3.029491 236.2523 3.652977 236.7345 3.681747 237.2166 3.498825 237.6987 3.434593 238.1808 3.571056 238.6629 3.763206 239.1451 3.843655 239.6272 3.801144 240.1093 3.707775 240.5914 3.539230 241.0735 3.353134 241.5556 3.197479 242.0378 3.082504 242.5199 2.972095 243.0020 2.792049 243.4841 2.503185 243.9662 2.300972 244.4483 2.348118 244.9305 2.407623 245.4126 2.319073 245.8947 2.049374 246.3768 1.684502 246.8589 1.316326 247.3410 0.9122660 247.8232 0.6139070 248.3053 0.5060860 248.7874 0.4451960 249.2695 0.3703590 249.7516 0.2602010 250.2337 9.8644003E-02 250.7159 0.1813910 251.1980 0.7215730 251.6801 0.9791830 252.1622 0.7518900 252.6443 0.4267880 253.1264 0.1956290 253.6086 9.5895998E-02 254.0907 7.3057003E-02 254.5728 4.5081999E-02 255.0549 5.0081000E-02 255.5370 5.7925999E-02 256.0191 0.6232410 256.5013 1.152712 256.9834 1.320740 257.4655 1.139771 257.9476 0.8772030 258.4297 0.8392240 258.9118 1.125429 259.3940 1.226095 259.8761 1.019684 260.3582 0.7750260 260.8403 0.6056190 261.3224 0.5265350 261.8045 0.5142190 262.2867 0.5563370 262.7688 0.6674800 263.2509 0.7267780 263.7330 0.7693290 264.2151 0.7414510 264.6972 0.5532910 265.1794 0.2535950 265.6615 4.0150001E-03 266.1436 5.2340999E-02 266.6257 9.6574999E-02 267.1078 0.1675050 267.5899 8.0484003E-02 268.0721 1.3739000E-02 268.5542 0.1030690 269.0363 0.2882790 269.5184 0.3865600 270.0005 0.2564300 270.4826 8.3033003E-02 270.9648 0.3434390 271.4469 0.5169010 271.9290 0.6400760 272.4111 0.7197590 272.8932 0.7594110 273.3753 0.7527690 273.8575 0.6840270 274.3396 0.5772270 274.8217 0.5622840 275.3038 0.6705280 275.7859 0.8106350 276.2680 1.001720 276.7502 1.203802 277.2323 1.313789 277.7144 1.261564 278.1965 1.128258 278.6786 1.173676 279.1607 1.485600 279.6429 1.771860 280.1250 1.906773 280.6071 1.968870 281.0892 2.118118 281.5713 2.429890 282.0534 2.800638 282.5356 3.000029 283.0177 2.965399 283.4998 3.009495 283.9819 3.286783 284.4640 3.669868 284.9461 3.958553 285.4283 4.093027 285.9104 4.155914 286.3925 4.263752 286.8746 4.423286 287.3567 4.551474 287.8388 4.556120 288.3210 4.549545 288.8031 4.700495 289.2852 5.049749 289.7673 5.453501 290.2494 5.748398 290.7315 5.942907 291.2137 6.184017 291.6958 6.543293 292.1779 6.934294 292.6600 7.262808 293.1421 7.518871 293.6242 7.743742 294.1064 7.951278 294.5885 8.151418 295.0706 8.389583 295.5527 8.691147 296.0348 9.018034 296.5169 9.333145 296.9991 9.636463 297.4812 9.963561 297.9633 10.35766 298.4454 10.78600 298.9275 11.14791 299.4096 11.39156 299.8918 11.62361 300.3739 11.93479 300.8560 12.31160 301.3381 12.65241 301.8202 12.89502 302.3023 13.08771 302.7845 13.31508 303.2666 13.54138 303.7487 13.87719 304.2308 14.48039 304.7129 15.26434 305.1950 15.92463 305.6772 16.35238 306.1593 16.62855 306.6414 16.85254 307.1235 17.01577 307.6056 17.21147 308.0877 17.51077 308.5699 17.86489 309.0520 18.12808 309.5341 18.25673 310.0162 18.42597 310.4983 18.87770 310.9804 19.56339 311.4626 20.14866 311.9447 20.52133 312.4268 20.70798 312.9089 20.70474 313.3910 20.45779 313.8731 20.23078 314.3553 20.33755 314.8374 20.70039 315.3195 21.03563 315.8016 21.34243 316.2837 21.56224 316.7658 21.59294 317.2480 21.43637 317.7301 21.23821 318.2122 21.03270 318.6943 20.84567 319.1764 20.74513 319.6585 20.77940 320.1407 20.86231 320.6228 20.91836 321.1049 20.94685 321.5870 20.99079 322.0691 21.09740 322.5512 21.21781 323.0334 21.25814 323.5155 21.19828 323.9976 21.12051 324.4797 21.05904 324.9618 21.00905 325.4439 20.95427 325.9261 20.88854 326.4082 20.79861 326.8903 20.68815 327.3724 20.56897 327.8545 20.38018 328.3366 20.02085 328.8188 19.59914 329.3009 19.34692 329.7830 19.33342 330.2651 19.28257 330.7472 18.85629 331.2293 18.13171 331.7115 17.51668 332.1936 17.14631 332.6757 16.90881 333.1578 16.69520 333.6399 16.48508 334.1220 16.23672 334.6042 15.90346 335.0863 15.49825 335.5684 15.11349 336.0505 14.81282 336.5326 14.50515 337.0147 14.06027 337.4969 13.52405 337.9790 13.12310 338.4611 12.97703 338.9432 12.99517 339.4253 13.01937 339.9074 13.15556 340.3896 13.07524 340.8717 12.45480 341.3538 11.54200 341.8359 10.85733 342.3180 10.56785 342.8001 10.45776 343.2822 10.21393 343.7643 9.816050 344.2465 9.510506 344.7286 9.450784 345.2107 9.444978 345.6928 9.281363 346.1749 8.929980 346.6570 8.492716 347.1392 8.032476 347.6213 7.553394 348.1034 7.174963 348.5855 6.997630 349.0676 6.834572 349.5497 6.536812 350.0319 6.130272 350.5140 5.760633 350.9961 5.519217 351.4782 5.377539 351.9603 5.202513 352.4424 4.939081 352.9246 4.713228 353.4067 4.581493 353.8888 4.509939 354.3709 4.441138 354.8530 4.353835 355.3351 4.257235 355.8173 4.175600 356.2994 4.152541 356.7815 4.040550 357.2636 3.778084 357.7457 3.448118 358.2278 3.102356 358.7100 2.759579 359.1921 2.463141 359.6742 2.268448 360.1563 2.194605 360.6384 2.123165 361.1205 2.038864 361.6027 1.970032 362.0848 1.970453 362.5669 2.007052 363.0490 1.970364 363.5311 1.772303 364.0132 1.443063 364.4954 1.234365 364.9775 1.237722 365.4596 1.244921 365.9417 1.238907 366.4238 1.206092 366.9059 1.125941 367.3881 0.9901540 367.8702 0.8184050 368.3523 0.6432420 368.8344 0.3680020 369.3165 0.2622590 369.7986 0.4391060 370.2808 0.6912150 370.7629 0.9024660 371.2450 1.037071 371.7271 1.079802 372.2092 1.004563 372.6913 0.7922580 373.1735 0.5824050 373.6556 0.3151820 374.1377 0.1096880 374.6198 2.2038000E-02 375.1019 3.0144000E-02 375.5840 0.1020030 376.0662 0.2302990 376.5483 0.3811930 377.0304 0.3797400 377.5125 6.6319004E-02 377.9946 0.1726860 378.4767 0.2581330 378.9589 0.2551590 379.4410 0.2118190 379.9231 0.1473850 380.4052 8.9221999E-02 380.8873 8.3228998E-02 381.3694 0.1455880 381.8516 0.2086160 382.3337 0.2677350 382.8158 0.3293170 383.2979 0.3868830 383.7800 0.4491000 384.2621 0.5081290 384.7443 0.5665800 385.2264 0.6219640 385.7085 0.6433750 386.1906 0.6290550 386.6727 0.5784680 387.1548 0.4605850 387.6370 0.3189580 388.1191 0.2127570 388.6012 0.1559810 389.0833 0.1679650 389.5654 0.3265950 390.0475 0.6855980 390.5297 0.9457280 391.0118 0.9768450 391.4939 0.8843690 391.9760 0.6945720 392.4581 0.4081190 392.9402 0.1865220 393.4224 0.2041190 393.9045 0.4210190 394.3866 0.5999240 394.8687 0.7290740 395.3508 0.7764030 395.8329 0.6698460 396.3151 0.4564090 396.7972 0.2902320 397.2793 0.2929060 397.7614 0.3466630 398.2435 0.2711910 398.7256 5.7923999E-02 399.2078 0.1855960 399.6899 0.4762860 400.1720 0.7162170 400.6541 0.6948680 401.1362 0.2383020 401.6183 0.1691470 402.1005 0.1898290 402.5826 6.6431001E-02 403.0647 0.2954500 403.5468 0.4014660 404.0289 0.4596600 404.5110 0.5800040 404.9932 0.7663150 405.4753 0.9454780 405.9574 1.136930 406.4395 1.294254 406.9216 1.314625 407.4037 1.211882 407.8859 1.197771 408.3680 1.473112 408.8501 2.002489 409.3322 2.308235 409.8143 2.228580 410.2964 2.145193 410.7786 2.186949 411.2607 2.317781 411.7428 2.454918 412.2249 2.560898 412.7070 2.698368 413.1891 2.997749 413.6713 3.602352 414.1534 4.116405 414.6355 4.503878 415.1176 4.830666 415.5997 5.107267 416.0818 5.356918 416.5640 5.640833 417.0461 6.019787 417.5282 6.494665 418.0103 6.953867 418.4924 7.280674 418.9745 7.720512 419.4567 8.414141 419.9388 9.228935 420.4209 9.971748 420.9030 10.54677 421.3851 11.06612 421.8672 11.77170 422.3494 12.77574 422.8315 13.68563 423.3136 14.26826 423.7957 14.91257 424.2778 15.91056 424.7599 17.24015 425.2421 18.61968 425.7242 19.81624 426.2063 20.84986 426.6884 21.86109 427.1705 22.81816 427.6526 23.83306 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