#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:50:36 +0300 (Thu, 24 May 2018) $ #$Revision: 821 $ #$URL: svn://172.16.1.111/rod/cif/2/31/00/2310008.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_2310008 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 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 R110204.rod _rod_data_source.block 3500000 _rod_database.code 2310008 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 169.0772 0.0000000E+00 169.5593 0.7640150 170.0414 0.1257250 170.5236 0.2560350 171.0057 0.4324870 171.4878 2.326050 171.9699 4.462532 172.4520 5.813950 172.9341 6.427895 173.4163 7.247780 173.8984 8.935738 174.3805 11.28497 174.8626 13.88247 175.3447 16.76771 175.8268 19.75852 176.3090 22.54983 176.7911 25.10461 177.2732 27.89340 177.7553 30.89158 178.2374 33.82535 178.7195 36.67505 179.2017 39.25089 179.6838 41.84508 180.1659 44.96977 180.6480 48.69154 181.1301 52.41586 181.6122 55.82817 182.0944 58.88230 182.5765 61.32314 183.0586 62.55298 183.5407 63.18606 184.0228 64.62254 184.5049 66.92465 184.9871 69.69292 185.4692 72.62865 185.9513 75.69221 186.4334 78.51811 186.9155 81.14501 187.3976 83.44302 187.8798 84.85235 188.3619 85.21819 188.8440 85.22977 189.3261 86.11824 189.8082 87.78288 190.2903 88.79810 190.7725 88.10755 191.2546 86.00663 191.7367 84.27750 192.2188 83.04486 192.7009 82.05254 193.1830 80.96343 193.6652 79.78452 194.1473 78.43064 194.6294 76.89526 195.1115 75.16875 195.5936 73.20998 196.0757 70.98803 196.5579 68.57242 197.0400 66.00596 197.5221 63.25858 198.0042 60.65804 198.4863 58.40345 198.9684 56.51113 199.4506 54.61307 199.9327 52.74426 200.4148 50.82162 200.8969 48.64601 201.3790 46.15079 201.8611 43.63940 202.3433 41.17686 202.8254 38.72617 203.3075 36.81441 203.7896 35.71413 204.2717 34.99365 204.7538 33.47599 205.2360 30.96797 205.7181 28.37365 206.2002 26.21526 206.6823 24.53571 207.1644 22.97910 207.6465 21.48199 208.1287 20.10830 208.6108 18.99955 209.0929 18.16733 209.5750 17.55640 210.0571 17.20799 210.5392 17.20042 211.0214 17.10505 211.5035 16.94561 211.9856 16.60504 212.4677 15.86859 212.9498 14.47360 213.4319 13.31543 213.9140 13.29702 214.3962 14.30736 214.8783 14.96179 215.3604 15.23660 215.8425 15.13117 216.3246 15.38536 216.8067 15.73444 217.2889 15.85860 217.7710 15.96014 218.2531 15.41757 218.7352 14.82248 219.2173 14.44615 219.6994 14.45255 220.1816 14.66988 220.6637 15.01523 221.1458 15.40369 221.6279 15.96738 222.1100 16.40115 222.5921 16.42542 223.0743 15.92228 223.5564 15.07968 224.0385 14.68612 224.5206 15.05590 225.0027 15.48737 225.4848 15.53070 225.9670 15.02761 226.4491 14.65444 226.9312 14.40617 227.4133 14.33582 227.8954 14.29176 228.3775 14.34598 228.8597 14.33398 229.3418 14.13575 229.8239 13.63443 230.3060 13.22124 230.7881 12.93689 231.2702 12.76288 231.7524 12.64070 232.2345 12.58733 232.7166 12.55954 233.1987 12.56674 233.6808 12.73489 234.1629 12.64621 234.6451 12.15539 235.1272 11.37234 235.6093 10.77685 236.0914 10.43340 236.5735 10.19690 237.0556 9.994217 237.5378 9.851791 238.0199 9.686954 238.5020 9.539631 238.9841 9.368210 239.4662 8.980145 239.9483 8.136944 240.4305 7.404888 240.9126 7.106380 241.3947 7.482822 241.8768 7.763569 242.3589 7.896908 242.8410 7.914433 243.3232 7.947735 243.8053 8.159012 244.2874 8.160656 244.7695 7.713326 245.2516 6.522709 245.7337 5.521660 246.2159 4.726158 246.6980 4.134224 247.1801 3.796593 247.6622 3.893066 248.1443 3.960278 248.6264 3.759235 249.1086 3.123524 249.5907 2.610855 250.0728 2.245060 250.5549 2.003262 251.0370 1.861801 251.5191 1.983555 252.0013 1.947777 252.4834 1.447880 252.9655 1.9138001E-02 253.4476 0.5636290 253.9297 0.1799810 254.4118 1.556442 254.8940 1.934284 255.3761 0.7571640 255.8582 0.4368290 256.3403 0.9380260 256.8224 0.4250370 257.3046 0.3369060 257.7867 0.9731290 258.2688 1.842930 258.7509 1.860062 259.2330 0.4828870 259.7151 0.6422920 260.1973 0.7773060 260.6794 0.3705140 261.1615 1.164024 261.6436 1.458199 262.1257 1.512707 262.6078 1.844807 263.0900 2.728088 263.5721 3.206573 264.0542 2.726406 264.5363 1.007965 265.0184 0.3011170 265.5005 1.044285 265.9827 2.270145 266.4648 2.511135 266.9469 1.398296 267.4290 0.3520200 267.9111 0.2446900 268.3932 0.3820990 268.8754 8.0177002E-02 269.3575 0.8907170 269.8396 1.949154 270.3217 2.327248 270.8038 1.916927 271.2859 1.218018 271.7681 0.1460530 272.2502 1.259617 272.7323 1.624935 273.2144 0.5679890 273.6965 0.7627560 274.1786 1.033489 274.6608 3.1105001E-02 275.1429 0.8651120 275.6250 1.324776 276.1071 1.392414 276.5892 1.336105 277.0714 1.098167 277.5535 0.9098110 278.0356 1.052927 278.5177 1.570822 278.9998 1.960016 279.4819 2.029694 279.9641 1.909029 280.4462 2.264751 280.9283 3.217293 281.4104 4.129551 281.8925 4.401464 282.3746 4.023195 282.8568 3.768681 283.3389 3.806580 283.8210 4.015951 284.3031 3.995619 284.7852 3.705828 285.2673 3.530090 285.7495 3.806929 286.2316 4.500671 286.7137 5.162445 287.1958 5.769554 287.6779 6.269234 288.1600 6.481388 288.6422 6.401096 289.1243 6.334803 289.6064 6.537537 290.0885 6.943924 290.5706 7.172676 291.0527 7.126951 291.5349 7.045076 292.0170 7.420300 292.4991 8.201702 292.9812 8.846016 293.4633 8.770897 293.9454 8.296452 294.4276 8.612625 294.9097 9.929802 295.3918 11.37218 295.8739 11.63416 296.3560 10.95803 296.8381 10.49527 297.3203 10.93336 297.8024 11.93731 298.2845 12.83223 298.7666 13.59793 299.2487 14.35149 299.7308 15.42186 300.2130 16.61705 300.6951 17.36102 301.1772 16.87642 301.6593 16.07970 302.1414 16.43095 302.6235 17.90728 303.1057 19.57144 303.5878 20.78999 304.0699 21.63015 304.5520 22.14574 305.0341 22.09820 305.5162 21.98773 305.9984 22.40604 306.4805 23.29085 306.9626 24.19782 307.4447 24.88544 307.9268 25.42178 308.4089 25.85535 308.8911 26.07879 309.3732 26.38881 309.8553 27.14930 310.3374 28.22762 310.8195 29.17318 311.3016 29.56835 311.7838 29.81094 312.2659 30.21724 312.7480 30.88192 313.2301 31.61017 313.7122 32.47765 314.1943 33.31200 314.6765 33.82661 315.1586 33.51093 315.6407 33.00333 316.1228 32.66205 316.6049 32.68453 317.0870 32.88449 317.5692 33.08167 318.0513 33.28914 318.5334 33.54019 319.0155 33.94928 319.4976 34.40551 319.9797 34.96154 320.4619 35.63413 320.9440 35.93447 321.4261 35.46346 321.9082 34.76672 322.3903 34.38820 322.8724 34.75430 323.3546 34.90300 323.8367 34.39640 324.3188 33.33267 324.8009 32.69703 325.2830 32.86686 325.7651 33.37107 326.2473 33.89013 326.7294 34.58335 327.2115 34.79786 327.6936 34.29087 328.1757 33.27758 328.6578 32.42955 329.1400 31.86815 329.6221 31.44339 330.1042 31.08371 330.5863 30.84883 331.0684 30.35113 331.5505 29.24620 332.0327 27.96145 332.5148 27.42906 332.9969 28.23908 333.4790 28.92041 333.9611 28.91391 334.4432 27.97039 334.9254 27.17612 335.4075 26.67525 335.8896 26.29445 336.3717 25.82704 336.8538 25.28535 337.3359 24.58874 337.8180 23.59864 338.3001 22.32342 338.7823 21.53597 339.2644 21.41856 339.7465 21.44404 340.2286 21.00411 340.7107 19.97820 341.1928 19.22042 341.6750 18.98190 342.1571 19.10970 342.6392 19.11420 343.1213 19.03746 343.6034 18.63048 344.0855 17.41358 344.5677 15.45119 345.0498 14.22816 345.5319 14.12294 346.0140 14.51460 346.4961 14.11112 346.9782 12.94968 347.4604 11.91921 347.9425 11.68005 348.4246 12.00714 348.9067 12.06669 349.3888 11.77853 349.8709 11.40551 350.3531 11.31528 350.8352 11.42525 351.3173 11.42831 351.7994 11.12218 352.2815 10.65142 352.7636 10.30840 353.2458 10.08722 353.7279 9.727949 354.2100 8.831707 354.6921 7.673166 355.1742 6.733046 355.6563 6.206779 356.1385 5.896152 356.6206 5.609461 357.1027 5.366266 357.5848 5.267462 358.0669 5.534445 358.5490 5.892298 359.0312 6.120178 359.5133 6.263744 359.9954 6.073343 360.4775 4.995584 360.9596 3.476627 361.4417 2.477484 361.9239 2.992973 362.4060 3.656851 362.8881 3.554729 363.3702 2.366611 363.8523 1.635319 364.3344 2.478498 364.8166 3.828028 365.2987 4.470663 365.7808 3.141924 366.2629 2.041845 366.7450 1.939827 367.2271 2.840628 367.7093 3.422791 368.1914 3.333958 368.6735 3.005226 369.1556 2.712545 369.6377 2.409660 370.1198 2.227928 370.6020 2.377350 371.0841 2.680853 371.5662 2.447210 372.0483 1.076931 372.5304 9.7888999E-02 373.0125 0.4400460 373.4947 0.5015510 373.9768 0.9488540 374.4589 0.6359650 374.9410 4.7552001E-02 375.4231 1.4004000E-02 375.9052 0.7608950 376.3874 1.433640 376.8695 1.773176 377.3516 1.790157 377.8337 1.739386 378.3158 1.631241 378.7979 1.433764 379.2801 1.055582 379.7622 0.4799840 380.2443 5.2905999E-02 380.7264 0.1142640 381.2085 0.1318740 381.6906 0.2696040 382.1728 0.5266800 382.6549 0.9030760 383.1370 1.677094 383.6191 2.631187 384.1012 2.736528 384.5833 1.720112 385.0655 0.4200570 385.5476 4.7993001E-02 386.0297 0.1525270 386.5118 0.4626850 386.9939 0.6866510 387.4760 0.8306310 387.9582 0.8690610 388.4403 0.8001590 388.9224 0.7506100 389.4045 0.8767010 389.8866 1.073057 390.3687 1.196201 390.8509 1.251383 391.3330 1.161379 391.8151 0.6660160 392.2972 9.0701997E-02 392.7793 0.5337330 393.2614 0.1131550 393.7436 0.5596520 394.2257 1.076988 394.7078 1.371296 395.1899 1.489311 395.6720 1.354315 396.1541 1.069935 396.6363 0.8025490 397.1184 0.7532160 397.6005 0.5778580 398.0826 4.1689998E-03 398.5647 1.080698 399.0468 1.673275 399.5290 1.191433 400.0111 0.4510900 400.4932 0.1120240 400.9753 0.6108360 401.4574 0.9224010 401.9395 0.8174290 402.4217 0.4258610 402.9038 0.3772030 403.3859 0.8393540 403.8680 1.398571 404.3501 1.892056 404.8322 2.353029 405.3144 2.614397 405.7965 2.666048 406.2786 2.526062 406.7607 2.078560 407.2428 1.192287 407.7249 0.7469230 408.2071 1.269569 408.6892 2.533573 409.1713 2.946011 409.6534 2.380428 410.1355 1.704765 410.6176 1.703209 411.0998 2.295807 411.5819 3.065384 412.0640 4.015121 412.5461 4.965935 413.0282 5.604008 413.5103 5.967953 413.9925 6.305328 414.4746 6.705757 414.9567 7.195553 415.4388 7.954487 415.9209 9.069553 416.4030 9.868309 416.8852 9.199989 417.3673 7.944267 417.8494 7.528099 418.3315 9.541855 418.8136 11.70116 419.2957 12.25490 419.7779 11.48193 420.2600 11.19114 420.7421 12.43621 421.2242 14.32130 421.7063 16.23403 422.1884 18.36683 422.6706 20.08768 423.1527 20.94620 423.6348 21.32082 424.1169 21.94039 424.5990 22.78025 425.0811 24.04554 425.5633 25.94866 426.0454 28.61736 426.5275 30.95781 427.0096 32.84961 427.4917 34.53032 427.9738 36.14828 428.4560 37.45419 428.9381 39.23076 429.4202 41.66734 429.9023 44.55991 430.3844 47.40191 430.8665 50.20354 431.3487 53.07404 431.8308 56.09620 432.3129 59.26200 432.7950 61.84462 433.2771 63.71040 433.7592 65.44404 434.2414 67.84950 434.7235 70.85793 435.2056 73.76853 435.6877 76.45136 436.1698 78.82782 436.6519 80.49638 437.1341 81.51030 437.6162 82.80235 438.0983 85.54111 438.5804 88.93594 439.0625 91.55833 439.5446 93.04113 440.0268 94.13685 440.5089 95.59149 440.9910 97.12995 441.4731 98.20586 441.9552 98.37376 442.4373 98.34428 442.9195 98.41727 443.4016 98.56406 443.8837 99.00423 444.3658 100.2444 444.8479 101.5942 445.3300 102.4798 445.8122 102.1048 446.2943 102.1865 446.7764 103.4057 447.2585 105.2908 447.7406 106.6583 448.2227 107.0168 448.7049 107.2701 449.1870 107.6346 449.6691 108.1071 450.1512 108.8757 450.6333 109.9207 451.1154 111.1906 451.5976 112.7499 452.0797 114.8588 452.5618 116.3130 453.0439 116.8073 453.5260 116.6201 454.0081 116.6287 454.4903 116.8835 454.9724 116.9879 455.4545 116.6944 455.9366 116.0570 456.4187 115.3228 456.9008 114.4782 457.3830 113.6696 457.8651 113.3242 458.3472 113.2084 458.8293 112.5593 459.3114 110.9046 459.7935 108.8169 460.2757 106.9732 460.7578 105.3230 461.2399 103.5800 461.7220 101.7585 462.2041 99.65353 462.6862 97.01315 463.1684 93.71331 463.6505 90.32844 464.1326 86.81350 464.6147 83.53030 465.0968 80.89586 465.5789 79.87918 466.0611 78.75195 466.5432 76.98571 467.0253 74.61343 467.5074 72.08241 467.9895 69.00977 468.4716 66.13961 468.9538 63.87565 469.4359 62.59305 469.9180 61.14974 470.4001 59.51475 470.8822 57.72293 471.3643 55.75105 471.8465 53.44089 472.3286 51.43156 472.8107 50.02662 473.2928 49.08241 473.7749 47.53274 474.2570 45.26286 474.7392 43.02505 475.2213 41.45670 475.7034 40.46020 476.1855 39.35543 476.6676 38.04848 477.1497 36.70080 477.6319 35.61186 478.1140 34.68879 478.5961 33.64069 479.0782 32.25415 479.5603 30.73100 480.0424 29.17371 480.5246 27.61501 481.0067 26.37066 481.4888 25.99666 481.9709 25.82327 482.4530 25.18050 482.9352 23.65072 483.4173 22.37113 483.8994 22.04628 484.3815 22.19485 484.8636 22.08694 485.3457 21.48862 485.8279 20.68966 486.3100 19.63672 486.7921 18.33242 487.2742 17.32038 487.7563 16.78867 488.2384 16.35025 488.7206 15.78267 489.2027 14.98901 489.6848 14.35033 490.1669 13.93473 490.6490 13.60799 491.1311 13.10419 491.6133 12.38182 492.0954 11.79838 492.5775 11.48133 493.0596 11.38277 493.5417 11.31157 494.0238 11.26552 494.5060 11.31813 494.9881 11.66815 495.4702 12.14933 495.9523 12.37772 496.4344 12.30858 496.9165 11.95987 497.3987 10.99348 497.8808 9.774872 498.3629 9.048836 498.8450 9.482178 499.3271 10.22822 499.8092 11.02505 500.2914 11.73859 500.7735 11.74964 501.2556 9.809505 501.7377 7.892151 502.2198 7.252144 502.7019 8.575516 503.1841 9.710915 503.6662 10.46720 504.1483 10.87667 504.6304 10.94334 505.1125 10.34996 505.5946 9.996223 506.0768 10.07431 506.5589 10.46063 507.0410 10.63378 507.5231 10.51587 508.0052 10.34219 508.4873 10.25411 508.9695 10.27557 509.4516 10.30225 509.9337 10.34671 510.4158 10.33390 510.8979 10.09379 511.3800 9.684647 511.8622 9.387291 512.3443 9.216885 512.8264 9.268604 513.3085 9.888332 513.7906 10.90859 514.2728 11.70261 514.7549 11.92105 515.2370 11.74656 515.7191 11.19263 516.2012 10.23685 516.6833 9.421246 517.1655 8.938789 517.6476 8.730095 518.1297 8.749763 518.6118 9.310577 519.0939 9.697632 519.5760 9.697273 520.0582 9.452118 520.5403 9.305229 521.0224 9.283417 521.5045 9.328011 521.9866 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