#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:00:37 +0300 (Thu, 26 Apr 2018) $ #$Revision: 595 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310003.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_2310003 loop_ _publ_author_name 'Cromer, D. T.' 'Kay, M. I.' 'Larson, A. C.' _publ_section_title ; Refinement of the alum structures. II. X-ray and neutron diffraction of NaAl(SO4)2*12H2O, gamma alum Locality: synthetic ; _journal_name_full 'Acta Crystallographica' _journal_page_first 182 _journal_page_last 187 _journal_paper_doi 10.1107/S0365110X67000313 _journal_volume 22 _journal_year 1967 _chemical_compound_source R110204 _chemical_formula_sum 'Al H24 Na O20 S2' _chemical_name_mineral Alum-(Na) _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 12.213 _cell_length_b 12.213 _cell_length_c 12.213 _cell_volume 1821.659 _exptl_crystal_density_diffrn 1.671 _cod_original_sg_symbol_H-M 'P a 3' _cod_original_formula_sum 'Na Al S2 O20 H24' _cod_database_code 9011065 _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 R110204.rod _rod_data_source.block 3500000 _rod_database.code 2310003 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 9011065 COD http://www.crystallography.net/cod/9011065.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 103.6564 0.0000000E+00 104.1385 7.0281997E-02 104.6207 0.5697020 105.1028 1.867294 105.5849 3.234802 106.0670 4.274200 106.5491 5.326126 107.0313 6.847031 107.5134 8.925903 107.9955 11.11998 108.4776 12.94666 108.9597 14.30530 109.4418 15.60866 109.9240 16.92302 110.4061 18.36353 110.8882 19.98843 111.3703 21.81697 111.8524 23.60149 112.3345 24.84230 112.8167 25.06395 113.2988 25.35609 113.7809 25.95821 114.2630 26.71407 114.7451 27.44223 115.2272 28.05603 115.7094 28.62004 116.1915 29.19011 116.6736 30.04659 117.1557 30.75967 117.6378 30.37560 118.1199 29.35825 118.6021 28.35657 119.0842 27.01164 119.5663 25.45105 120.0484 23.95000 120.5305 22.71376 121.0126 21.43678 121.4948 19.78168 121.9769 17.65805 122.4590 15.56328 122.9411 14.28035 123.4232 13.55522 123.9053 12.47432 124.3875 10.34608 124.8696 7.604431 125.3517 5.509766 125.8338 4.458801 126.3159 3.764923 126.7980 2.892487 127.2802 1.879288 127.7623 0.9312740 128.2444 0.2178960 128.7265 0.2375490 129.2086 0.6506500 129.6907 1.193771 130.1729 1.575775 130.6550 1.537415 131.1371 1.100433 131.6192 0.5752110 132.1013 0.4333500 132.5834 1.047913 133.0656 1.304840 133.5477 1.153336 134.0298 0.7310640 134.5119 3.1357002E-02 134.9940 0.9215700 135.4761 1.943237 135.9583 2.603683 136.4404 2.391586 136.9225 2.457260 137.4046 2.902618 137.8867 3.614914 138.3688 4.531113 138.8510 5.648941 139.3331 6.902756 139.8152 8.077881 140.2973 9.195221 140.7794 10.23422 141.2615 11.20299 141.7437 12.09122 142.2258 12.84486 142.7079 13.33791 143.1900 13.72209 143.6721 14.31111 144.1542 15.17520 144.6364 16.17860 145.1185 17.27048 145.6006 18.49400 146.0827 19.53026 146.5648 20.05440 147.0469 20.35509 147.5291 20.68547 148.0112 21.09608 148.4933 21.63150 148.9754 22.46518 149.4575 23.96251 149.9396 25.10558 150.4218 25.59818 150.9039 25.61111 151.3860 25.33659 151.8681 24.84895 152.3502 24.17339 152.8323 23.58438 153.3145 22.94062 153.7966 22.54553 154.2787 22.75024 154.7608 23.25906 155.2429 23.51752 155.7250 23.05634 156.2072 21.80328 156.6893 20.66930 157.1714 19.63891 157.6535 18.67900 158.1356 17.86684 158.6177 17.15536 159.0999 16.32761 159.5820 15.12898 160.0641 13.45841 160.5462 12.20713 161.0283 11.56676 161.5104 11.21628 161.9926 11.02415 162.4747 10.96797 162.9568 10.74446 163.4389 9.941254 163.9210 8.587280 164.4031 7.314568 164.8853 6.110832 165.3674 5.082657 165.8495 4.468857 166.3316 4.379776 166.8137 4.486496 167.2958 4.535294 167.7780 4.529587 168.2601 4.450195 168.7422 4.277092 169.2243 4.019630 169.7064 3.677231 170.1885 2.996925 170.6707 2.594254 171.1528 2.917450 171.6349 3.854439 172.1170 4.920456 172.5991 5.764694 173.0812 6.379158 173.5634 6.945244 174.0455 7.324265 174.5276 7.772820 175.0097 8.394821 175.4918 9.195122 175.9739 10.12460 176.4561 11.16025 176.9382 12.37524 177.4203 13.46669 177.9024 14.15052 178.3845 14.93975 178.8666 16.16193 179.3488 17.82252 179.8309 19.67834 180.3130 21.38588 180.7951 22.85400 181.2772 24.36639 181.7593 26.02895 182.2415 27.66173 182.7236 29.17722 183.2057 30.54012 183.6878 31.68654 184.1699 32.49005 184.6520 32.63511 185.1342 33.05373 185.6163 33.99573 186.0984 35.10323 186.5805 36.06657 187.0626 36.80830 187.5447 37.26775 188.0269 37.28386 188.5090 36.81423 188.9911 36.34314 189.4732 35.96207 189.9553 35.63039 190.4374 35.32068 190.9196 35.10873 191.4017 34.83331 191.8838 34.20520 192.3659 33.24627 192.8480 32.22280 193.3301 31.24528 193.8123 30.29170 194.2944 29.28851 194.7765 28.25947 195.2586 27.11127 195.7407 25.69949 196.2228 24.02169 196.7050 22.42900 197.1871 21.28545 197.6692 20.56556 198.1513 19.62183 198.6334 18.15863 199.1155 16.55165 199.5977 14.95556 200.0798 13.40424 200.5619 12.06305 201.0440 11.19524 201.5261 10.91702 202.0082 10.53048 202.4904 9.731705 202.9725 8.837166 203.4546 7.931244 203.9367 7.108162 204.4188 6.484268 204.9009 6.322266 205.3831 6.961716 205.8652 7.055115 206.3473 6.027153 206.8294 4.894722 207.3115 4.221344 207.7936 4.064552 208.2758 4.101845 208.7579 4.003960 209.2400 3.569458 209.7221 3.527603 210.2042 4.044914 210.6863 4.752434 211.1685 5.460228 211.6506 6.122673 212.1327 6.741043 212.6148 7.305374 213.0969 7.795341 213.5790 8.322128 214.0612 8.901451 214.5433 9.457458 215.0254 9.907021 215.5075 10.25595 215.9896 10.60887 216.4717 11.13760 216.9539 12.02608 217.4360 12.64936 217.9181 12.79273 218.4002 12.74781 218.8823 12.83689 219.3644 13.14222 219.8466 13.46725 220.3287 13.50809 220.8108 13.19938 221.2929 13.01894 221.7750 13.14890 222.2571 13.37435 222.7393 13.42293 223.2214 13.22665 223.7035 12.94516 224.1856 12.77065 224.6677 12.69585 225.1498 12.64046 225.6320 12.66537 226.1141 12.67616 226.5962 12.48252 227.0783 11.99979 227.5604 11.46855 228.0425 11.11036 228.5247 10.89952 229.0068 10.75562 229.4889 10.71723 229.9710 10.72575 230.4531 10.62104 230.9352 10.33585 231.4174 10.05291 231.8995 9.876560 232.3816 9.802383 232.8637 9.844090 233.3458 10.11287 233.8279 10.51287 234.3101 10.72881 234.7922 10.72323 235.2743 10.56967 235.7564 10.25159 236.2385 9.839859 236.7206 9.474121 237.2028 9.256958 237.6849 9.155109 238.1670 9.016785 238.6491 8.846420 239.1312 8.619656 239.6133 8.302654 240.0955 7.936546 240.5776 7.575150 241.0597 7.247543 241.5418 6.950710 242.0239 6.687740 242.5060 6.451038 242.9882 6.264233 243.4703 6.158447 243.9524 6.092529 244.4345 6.005692 244.9166 5.860985 245.3987 5.674026 245.8809 5.541920 246.3630 5.671883 246.8451 5.568764 247.3272 4.961605 247.8093 4.124210 248.2914 3.424099 248.7736 3.067516 249.2557 2.957123 249.7378 2.701851 250.2199 2.125801 250.7020 1.612556 251.1841 1.189819 251.6663 0.8653980 252.1484 0.6789860 252.6305 0.6496240 253.1126 0.7141460 253.5947 0.6622620 254.0768 0.3452530 254.5590 8.8588998E-02 255.0411 8.6514004E-02 255.5232 0.1934930 256.0053 0.2374190 256.4874 0.2196620 256.9695 0.1697810 257.4517 0.1578060 257.9338 9.3414001E-02 258.4159 0.1948780 258.8980 0.8009760 259.3801 1.429703 259.8622 1.464216 260.3444 0.7050250 260.8265 0.3782960 261.3086 0.8993230 261.7907 0.4340630 262.2728 1.9375000E-02 262.7549 0.3406750 263.2371 0.6437190 263.7192 0.9611360 264.2013 1.304611 264.6834 1.457451 265.1655 1.011364 265.6476 0.5604520 266.1298 1.408031 266.6119 0.9213790 267.0940 1.3174000E-02 267.5761 0.4772590 268.0582 0.3861310 268.5403 4.9074002E-02 269.0225 0.1766220 269.5046 0.2788520 269.9867 0.2521930 270.4688 0.1051980 270.9509 0.4686990 271.4330 0.5422020 271.9152 0.2959210 272.3973 9.8021999E-02 272.8794 0.5512940 273.3615 1.060635 273.8436 1.253016 274.3257 0.7634810 274.8079 0.2075540 275.2900 0.1245570 275.7721 0.5184590 276.2542 0.9874210 276.7363 1.286184 277.2184 1.386042 277.7006 1.306637 278.1827 0.7386950 278.6648 0.2389510 279.1469 0.2633710 279.6290 0.7645260 280.1111 1.335859 280.5933 1.783762 281.0754 2.098320 281.5575 2.308756 282.0396 2.342443 282.5217 2.362049 283.0038 2.485069 283.4860 2.689695 283.9681 2.859015 284.4502 2.933332 284.9323 2.944023 285.4144 2.960659 285.8965 2.977900 286.3787 3.012522 286.8608 3.087221 287.3429 3.190351 287.8250 3.268057 288.3071 3.275143 288.7892 3.290150 289.2714 3.425894 289.7535 3.687727 290.2356 3.987396 290.7177 4.327068 291.1998 4.675264 291.6819 4.945757 292.1641 5.108124 292.6462 5.209545 293.1283 5.317032 293.6104 5.426304 294.0925 5.461466 294.5746 5.236084 295.0568 4.944445 295.5389 5.049313 296.0210 5.727358 296.5031 6.429543 296.9852 6.585196 297.4673 6.373125 297.9495 6.262522 298.4316 6.461353 298.9137 6.826429 299.3958 7.130816 299.8779 7.344444 300.3600 7.618874 300.8422 8.170321 301.3243 8.835758 301.8064 9.316492 302.2885 9.466394 302.7706 9.491768 303.2527 9.614969 303.7349 9.840715 304.2170 10.10704 304.6991 10.43069 305.1812 10.74875 305.6633 10.97354 306.1454 11.07596 306.6276 11.13900 307.1097 11.19008 307.5918 11.23373 308.0739 11.39196 308.5560 11.75596 309.0381 12.21448 309.5203 12.67074 310.0024 13.13520 310.4845 13.48047 310.9666 13.55651 311.4487 13.41967 311.9308 13.33861 312.4130 13.37118 312.8951 13.47169 313.3772 13.59151 313.8593 13.72191 314.3414 13.88411 314.8235 14.19646 315.3057 14.56223 315.7878 14.71097 316.2699 14.51506 316.7520 14.24770 317.2341 14.20762 317.7162 14.32585 318.1984 14.41563 318.6805 14.27308 319.1626 14.02092 319.6447 13.99973 320.1268 14.26094 320.6089 14.50559 321.0911 14.60032 321.5732 14.57238 322.0553 14.43195 322.5374 14.13892 323.0195 13.87948 323.5016 13.91694 323.9838 14.16923 324.4659 14.34028 324.9480 14.27850 325.4301 14.08168 325.9122 13.89741 326.3943 13.73136 326.8765 13.69410 327.3586 13.97784 327.8407 14.44485 328.3228 14.53464 328.8049 13.98391 329.2870 13.27758 329.7692 12.92437 330.2513 12.91917 330.7334 12.96242 331.2155 12.95667 331.6976 12.84433 332.1797 12.49532 332.6619 11.80499 333.1440 11.18010 333.6261 11.08960 334.1082 11.33144 334.5903 11.44000 335.0724 11.11644 335.5546 10.66472 336.0367 10.53797 336.5188 10.77719 337.0009 10.91897 337.4830 10.60708 337.9651 10.00015 338.4473 9.431511 338.9294 8.916378 339.4115 8.505640 339.8936 8.328547 340.3757 8.341461 340.8578 8.181091 341.3400 7.581430 341.8221 6.884394 342.3042 6.630520 342.7863 6.893248 343.2684 7.144384 343.7505 7.090446 344.2327 6.835451 344.7148 6.627813 345.1969 6.524805 345.6790 6.464815 346.1611 6.423740 346.6432 6.393547 347.1254 6.243826 347.6075 5.803158 348.0896 5.292393 348.5717 5.028225 349.0538 5.044657 349.5359 5.059422 350.0181 4.805361 350.5002 4.371490 350.9823 4.159286 351.4644 4.438206 351.9465 4.732777 352.4286 4.670935 352.9108 4.321575 353.3929 4.031895 353.8750 4.005558 354.3571 4.109375 354.8392 4.001762 355.3214 3.613773 355.8035 3.205566 356.2856 2.806652 356.7677 2.463911 357.2498 2.275349 357.7319 2.278149 358.2141 2.390764 358.6962 2.554180 359.1783 2.811951 359.6604 2.848913 360.1425 2.484449 360.6246 1.970299 361.1068 1.462868 361.5889 0.9982190 362.0710 0.7252060 362.5531 0.8288400 363.0352 1.298426 363.5173 1.488365 363.9995 1.146830 364.4816 0.8044800 364.9637 0.7635230 365.4458 0.9274290 365.9279 1.004908 366.4100 0.8232750 366.8922 0.5031220 367.3743 0.4505620 367.8564 0.9909730 368.3385 1.320696 368.8206 1.229385 369.3027 0.9207800 369.7849 0.5629840 370.2670 0.2171670 370.7491 1.5743000E-02 371.2312 3.9282002E-02 371.7133 0.5716670 372.1954 0.7975270 372.6776 0.4409010 373.1597 3.3158999E-02 373.6418 6.6148996E-02 374.1239 0.1087590 374.6060 0.2731910 375.0881 0.1839290 375.5703 0.1458190 376.0524 0.2574370 376.5345 8.0711000E-02 377.0166 0.3657070 377.4987 0.4362810 377.9808 0.3972170 378.4630 0.4455810 378.9451 0.6737440 379.4272 0.9414100 379.9093 0.8932270 380.3914 0.2095260 380.8735 0.2596950 381.3557 0.3683970 381.8378 0.3592990 382.3199 0.3857170 382.8020 0.4829220 383.2841 0.6311170 383.7662 0.8529780 384.2484 1.202213 384.7305 1.250759 385.2126 0.6003890 385.6947 2.2375001E-02 386.1768 0.2585280 386.6589 0.2782380 387.1411 0.1214900 387.6232 0.2011050 388.1053 0.6010000 388.5874 0.7339570 389.0695 0.4240680 389.5516 0.1750240 390.0338 0.1408600 390.5159 0.1885590 390.9980 0.2204190 391.4801 0.2073120 391.9622 0.1288660 392.4443 0.1267810 392.9265 0.6089120 393.4086 0.7770480 393.8907 0.2247370 394.3728 0.3431740 394.8549 0.4879740 395.3370 0.2789540 395.8192 4.5784000E-02 396.3013 7.9309996E-03 396.7834 0.1061100 397.2655 0.1706960 397.7476 0.2408260 398.2297 0.1742650 398.7119 0.3160400 399.1940 0.9238870 399.6761 1.215097 400.1582 0.9880870 400.6403 0.6254390 401.1224 0.5262700 401.6046 0.6740440 402.0867 0.7842600 402.5688 0.7289890 403.0509 0.6514850 403.5330 0.7165320 404.0151 0.9236240 404.4973 1.187555 404.9794 1.582561 405.4615 1.979164 405.9436 2.113230 406.4257 1.929735 406.9078 1.674881 407.3900 1.509058 407.8721 1.437679 408.3542 1.457062 408.8363 1.722050 409.3184 1.943106 409.8005 1.798555 410.2827 1.420364 410.7648 1.293184 411.2469 1.665335 411.7290 2.340343 412.2111 2.887827 412.6932 3.288145 413.1754 3.631914 413.6575 3.939957 414.1396 4.195154 414.6217 4.305510 415.1038 4.282312 415.5859 4.386576 416.0681 4.953533 416.5502 6.075111 417.0323 6.561213 417.5144 5.641026 417.9965 4.989338 418.4786 5.549807 418.9608 6.847002 419.4429 7.862095 419.9250 8.053282 420.4071 7.790882 420.8892 8.109570 421.3713 9.486656 421.8535 10.74636 422.3356 12.03735 422.8177 13.08976 423.2998 13.55076 423.7819 13.46657 424.2640 13.28414 424.7462 13.41490 425.2283 13.85487 425.7104 14.70510 426.1925 16.41410 426.6746 18.06249 427.1567 19.38850 427.6389 20.48308 428.1210 21.47044 428.6031 22.39135 429.0852 23.31080 429.5673 24.28217 430.0494 25.21951 430.5316 26.45992 431.0137 28.29679 431.4958 30.31205 431.9779 32.35139 432.4600 34.36669 432.9421 36.19476 433.4243 37.59081 433.9064 38.67264 434.3885 39.94756 434.8706 41.46696 435.3527 43.07298 435.8348 44.85351 436.3170 46.63210 436.7991 48.07028 437.2812 48.87661 437.7633 49.60051 438.2454 50.82471 438.7275 52.45406 439.2097 53.95050 439.6918 55.11238 440.1739 56.07954 440.6560 57.06738 441.1381 58.09644 441.6202 58.97595 442.1024 59.44095 442.5845 59.85032 443.0666 60.79206 443.5487 62.25799 444.0308 63.47666 444.5129 63.78591 444.9951 63.31215 445.4772 63.32063 445.9593 64.01051 446.4414 64.86462 446.9235 65.99394 447.4056 67.13886 447.8878 67.83884 448.3699 67.94616 448.8520 67.82858 449.3341 68.06318 449.8162 68.83693 450.2983 69.45470 450.7805 69.88491 451.2626 70.19961 451.7447 70.48189 452.2268 70.66654 452.7089 70.63908 453.1910 70.32713 453.6732 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