#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:27 +0300 (Thu, 26 Apr 2018) $ #$Revision: 458 $ #$URL: svn://172.16.1.111/rod/cif/2/30/00/2300001.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_2300001 loop_ _publ_author_name 'Gualtieri, A. F.' _publ_section_title ; Accuracy of XRPD QPA using the combined Rietveld-RIR method Locality: Baveno, Novara, Italy ; _journal_name_full 'Journal of Applied Crystallography' _journal_page_first 267 _journal_page_last 278 _journal_paper_doi 10.1107/S002188989901643X _journal_volume 33 _journal_year 2000 _chemical_compound_source R050402 _chemical_formula_sum 'Al1.02 Ca0.02 Na0.98 O8 Si2.98' _chemical_name_mineral Albite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)' _symmetry_space_group_name_H-M 'C -1' _cell_angle_alpha 94.2451 _cell_angle_beta 116.600 _cell_angle_gamma 87.800 _cell_length_a 8.14588 _cell_length_b 12.7973 _cell_length_c 7.15775 _cell_volume 665.342 _exptl_crystal_density_diffrn 2.621 _cod_original_formula_sum '(Na.98 Ca.02) (Si2.98 Al1.02) O8' _cod_database_code 9009663 _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 R050402.rod _rod_data_source.block 3500000 _rod_database.code 2300001 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 9009663 COD http://www.crystallography.net/cod/9009663.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 128.6822 0.0000000E+00 129.1643 1.534317 129.6464 2.875351 130.1285 4.177010 130.6107 2.046524 131.0928 8.3099000E-02 131.5749 1.017090 132.0570 0.9928670 132.5391 0.4871370 133.0212 4.1099999E-02 133.5033 0.4768070 133.9855 1.578827 134.4676 3.468475 134.9497 5.750107 135.4318 8.058578 135.9139 10.39745 136.3960 13.21936 136.8782 17.02989 137.3603 21.97232 137.8424 27.45239 138.3245 33.27518 138.8066 39.64926 139.2887 46.72940 139.7709 54.47955 140.2530 63.05020 140.7351 72.63281 141.2172 83.02991 141.6993 94.55901 142.1814 107.7539 142.6636 122.1996 143.1457 136.5861 143.6278 150.7234 144.1099 164.4314 144.5920 178.2714 145.0741 192.1258 145.5563 204.6404 146.0384 215.1055 146.5205 223.6747 147.0026 228.7440 147.4847 227.5403 147.9668 224.1993 148.4490 219.8403 148.9311 214.9755 149.4132 210.9017 149.8953 209.6163 150.3774 211.7810 150.8595 215.7890 151.3417 222.2396 151.8238 229.6356 152.3059 236.9530 152.7880 243.7518 153.2701 250.2208 153.7522 256.7085 154.2344 261.7448 154.7165 268.5182 155.1986 276.9309 155.6807 287.1373 156.1628 299.3058 156.6449 313.4749 157.1271 329.6870 157.6092 348.4230 158.0913 370.1010 158.5734 393.3078 159.0555 418.0244 159.5376 443.9998 160.0198 470.9694 160.5019 499.5562 160.9840 528.4796 161.4661 553.6781 161.9482 577.8683 162.4303 596.0625 162.9125 605.4536 163.3946 606.1128 163.8767 597.9262 164.3588 577.6032 164.8409 548.5572 165.3230 516.1356 165.8052 479.0397 166.2873 440.9631 166.7694 406.7431 167.2515 376.1001 167.7336 350.0943 168.2157 329.5576 168.6979 313.4074 169.1800 300.9709 169.6621 292.4398 170.1442 287.1191 170.6263 283.1178 171.1084 280.8439 171.5906 279.4318 172.0727 279.0636 172.5548 279.1346 173.0369 278.6486 173.5190 276.7387 174.0011 273.7708 174.4833 272.8510 174.9654 275.4373 175.4475 279.8116 175.9296 285.3440 176.4117 291.9331 176.8938 299.7966 177.3760 309.2097 177.8581 320.1941 178.3402 331.6728 178.8223 343.5388 179.3044 355.6255 179.7865 367.9487 180.2687 380.2210 180.7508 392.0224 181.2329 403.1974 181.7150 414.1472 182.1971 424.6306 182.6792 435.0346 183.1614 444.7389 183.6435 453.8095 184.1256 462.0648 184.6077 468.7196 185.0898 473.2948 185.5719 475.3918 186.0541 474.3601 186.5362 469.8922 187.0183 462.3628 187.5004 451.8538 187.9825 438.3199 188.4646 422.4178 188.9468 403.8012 189.4289 383.0271 189.9110 361.5313 190.3931 338.5475 190.8752 315.3548 191.3573 293.5726 191.8395 273.1850 192.3216 254.6590 192.8037 238.8157 193.2858 225.0582 193.7679 212.2561 194.2500 199.6747 194.7322 187.6732 195.2143 177.2196 195.6964 168.5094 196.1785 161.3758 196.6606 155.6244 197.1427 151.0504 197.6249 147.2730 198.1070 143.9689 198.5891 141.1912 199.0712 139.5057 199.5533 139.2965 200.0354 139.9211 200.5176 141.1027 200.9997 142.8704 201.4818 145.3538 201.9639 148.7284 202.4460 153.0101 202.9281 157.4344 203.4103 161.1152 203.8924 165.7724 204.3745 172.2498 204.8566 180.2415 205.3387 188.7693 205.8208 196.9653 206.3030 204.7573 206.7851 213.2485 207.2672 224.3949 207.7493 234.3900 208.2314 242.3992 208.7135 247.9700 209.1957 250.5690 209.6778 249.7417 210.1599 245.4073 210.6420 237.1668 211.1241 224.9620 211.6062 209.8654 212.0884 191.1589 212.5705 169.6040 213.0526 147.5210 213.5347 126.6030 214.0168 106.9707 214.4989 89.73631 214.9811 75.15394 215.4632 62.45515 215.9453 51.33384 216.4274 41.69286 216.9095 33.32387 217.3916 26.13572 217.8737 20.24314 218.3559 15.17317 218.8380 11.03551 219.3201 7.594055 219.8022 4.785553 220.2843 2.603882 220.7664 0.6266400 221.2486 1.511223 221.7307 3.735771 222.2128 5.640709 222.6949 7.135399 223.1770 8.305061 223.6591 9.183380 224.1413 9.750618 224.6234 10.19361 225.1055 10.60024 225.5876 10.97474 226.0697 11.32068 226.5518 11.72816 227.0340 12.05969 227.5161 12.08537 227.9982 11.75443 228.4803 11.28960 228.9624 10.84457 229.4445 10.34659 229.9267 9.686493 230.4088 8.869865 230.8909 7.834602 231.3730 6.416344 231.8551 4.484833 232.3372 2.494064 232.8194 0.6190870 233.3015 1.206848 233.7836 3.075752 234.2657 5.036583 234.7478 7.043762 235.2299 9.003578 235.7121 10.95110 236.1942 12.78612 236.6763 14.32805 237.1584 15.82004 237.6405 17.48944 238.1227 19.42525 238.6048 21.66547 239.0869 24.32730 239.5690 27.65810 240.0511 31.02608 240.5332 33.96996 241.0154 37.01923 241.4975 40.70904 241.9796 45.26894 242.4617 50.45186 242.9438 55.55095 243.4259 60.17325 243.9081 65.42760 244.3902 71.09613 244.8723 77.50317 245.3544 85.03628 245.8365 93.86675 246.3186 103.6305 246.8008 113.5955 247.2829 123.3685 247.7650 133.9728 248.2471 145.1712 248.7292 157.2679 249.2113 170.9178 249.6935 186.2549 250.1756 202.3233 250.6577 217.4027 251.1398 232.9586 251.6219 244.7737 252.1040 254.3211 252.5862 259.5123 253.0683 258.1606 253.5504 249.7261 254.0325 235.5726 254.5146 217.5841 254.9967 192.7066 255.4789 169.5544 255.9610 147.6743 256.4431 127.8445 256.9252 110.6608 257.4073 96.24621 257.8894 84.38314 258.3716 74.79507 258.8537 68.04372 259.3358 62.91834 259.8179 59.77702 260.3000 58.01634 260.7821 57.23926 261.2643 57.34823 261.7464 58.20276 262.2285 59.60795 262.7106 61.59654 263.1927 64.64970 263.6748 69.40525 264.1570 74.82270 264.6391 79.84780 265.1212 84.40754 265.6033 89.42381 266.0854 95.73283 266.5675 103.4532 267.0497 111.5621 267.5318 120.0451 268.0139 128.8678 268.4960 138.4252 268.9781 148.6249 269.4602 158.2185 269.9424 166.3411 270.4245 172.8821 270.9066 178.4644 271.3887 183.2154 271.8708 186.9324 272.3529 189.1926 272.8351 190.0831 273.3172 190.4308 273.7993 190.3428 274.2814 190.2037 274.7635 191.0169 275.2456 192.9496 275.7278 195.6690 276.2099 198.8112 276.6920 202.4436 277.1741 207.0940 277.6562 212.8096 278.1383 220.0160 278.6205 228.7376 279.1026 238.9340 279.5847 250.5700 280.0668 263.5926 280.5489 278.1046 281.0310 294.2697 281.5132 312.2103 281.9953 332.0436 282.4774 353.2277 282.9595 375.6794 283.4416 399.7579 283.9237 425.3246 284.4059 452.5299 284.8880 482.4892 285.3701 515.7668 285.8522 551.6093 286.3343 589.1981 286.8164 628.4382 287.2986 668.4877 287.7807 710.0396 288.2628 752.2930 288.7449 792.8854 289.2270 833.3729 289.7091 868.6937 290.1913 898.1386 290.6734 920.8285 291.1555 932.0643 291.6376 930.8512 292.1197 916.4393 292.6018 885.0966 293.0840 833.1029 293.5661 772.3240 294.0482 706.8450 294.5303 639.0753 295.0124 572.1744 295.4945 506.1658 295.9767 442.9957 296.4588 385.8350 296.9409 334.4741 297.4230 289.8623 297.9051 254.1606 298.3872 224.6006 298.8694 198.8469 299.3515 176.5984 299.8336 157.2684 300.3157 140.1186 300.7978 125.1138 301.2799 111.9530 301.7621 100.8492 302.2442 91.44406 302.7263 83.67324 303.2084 77.62646 303.6905 72.59679 304.1726 67.77958 304.6548 63.15955 305.1369 59.42667 305.6190 57.07195 306.1011 55.46873 306.5832 54.19961 307.0653 53.22980 307.5475 52.52935 308.0296 51.99493 308.5117 51.64289 308.9938 51.80235 309.4759 52.80375 309.9580 53.99417 310.4402 55.07823 310.9223 56.02699 311.4044 56.70833 311.8865 56.97282 312.3686 56.87437 312.8507 56.60892 313.3329 56.08359 313.8150 55.47917 314.2971 54.74700 314.7792 54.02780 315.2613 53.56876 315.7434 53.44947 316.2256 53.65046 316.7077 54.10912 317.1898 54.75084 317.6719 55.95157 318.1540 57.98761 318.6361 60.58775 319.1183 63.49188 319.6004 66.60512 320.0825 70.13273 320.5646 74.26256 321.0467 78.94066 321.5288 84.24823 322.0110 90.29745 322.4931 97.07497 322.9752 104.4090 323.4573 112.2226 323.9394 121.1476 324.4215 132.0591 324.9037 144.8645 325.3858 158.0726 325.8679 171.4580 326.3500 185.1680 326.8321 199.8737 327.3142 215.2844 327.7964 229.5682 328.2785 242.6019 328.7606 253.7940 329.2427 260.6821 329.7248 263.9120 330.2069 260.9752 330.6891 249.7433 331.1712 232.0872 331.6533 211.4111 332.1354 187.7449 332.6175 162.7751 333.0996 139.5580 333.5818 117.6856 334.0639 98.57224 334.5460 83.90151 335.0281 72.11751 335.5102 61.97266 335.9923 53.18990 336.4745 45.71289 336.9566 39.54366 337.4387 34.74397 337.9208 30.63963 338.4029 27.31461 338.8850 24.43056 339.3671 21.55096 339.8492 18.59471 340.3314 16.16067 340.8135 14.99470 341.2956 14.87096 341.7777 14.39119 342.2598 13.03819 342.7419 11.67125 343.2241 11.06206 343.7062 11.09234 344.1883 11.22419 344.6704 11.20788 345.1525 11.11393 345.6346 11.09005 346.1168 11.14529 346.5989 11.26471 347.0810 11.51619 347.5631 11.81918 348.0452 12.02725 348.5273 12.11584 349.0095 12.08176 349.4916 11.98274 349.9737 11.82575 350.4558 11.33207 350.9379 10.18290 351.4200 8.718845 351.9022 7.518185 352.3843 6.684830 352.8664 5.911259 353.3485 4.987949 353.8306 3.956509 354.3127 2.965302 354.7949 2.010414 355.2770 1.180698 355.7591 0.6155890 356.2412 0.3062590 356.7233 1.4229000E-02 357.2054 0.3694190 357.6876 0.7815700 358.1697 1.127762 358.6518 1.396320 359.1339 1.598869 359.6160 1.722225 360.0981 1.779255 360.5803 1.830307 361.0624 1.878860 361.5445 1.925701 362.0266 1.966629 362.5087 2.003403 362.9908 2.044407 363.4730 2.090416 363.9551 2.146900 364.4372 2.239361 364.9193 2.430004 365.4014 2.552135 365.8835 2.537498 366.3657 2.405235 366.8478 2.140915 367.3299 1.703407 367.8120 1.283199 368.2941 1.217194 368.7762 1.579597 369.2584 1.931725 369.7405 2.316925 370.2226 2.604851 370.7047 2.611080 371.1868 2.330990 371.6689 1.994537 372.1511 1.810173 372.6332 1.786083 373.1153 1.685936 373.5974 1.372917 374.0795 1.098957 374.5616 1.070854 375.0438 1.184959 375.5259 1.250248 376.0080 1.154312 376.4901 0.9077910 376.9722 0.7012630 377.4543 0.8711740 377.9365 0.7239270 378.4186 6.7486003E-02 378.9007 1.045441 379.3828 1.665573 379.8649 1.799641 380.3470 1.822166 380.8292 2.275017 381.3113 3.385571 381.7934 4.235771 382.2755 4.676743 382.7576 5.037201 383.2397 5.498993 383.7219 6.060123 384.2040 6.615650 384.6861 7.062527 385.1682 7.403973 385.6503 7.902061 386.1324 8.744972 386.6146 9.619461 387.0967 10.37535 387.5788 11.16127 388.0609 12.16254 388.5430 13.45587 389.0251 15.00073 389.5073 16.76693 389.9894 18.96798 390.4715 20.94206 390.9536 22.34189 391.4357 23.77309 391.9178 25.72136 392.4000 28.16074 392.8821 30.64272 393.3642 32.64309 393.8463 34.13655 394.3284 36.12870 394.8105 38.83086 395.2927 41.86351 395.7748 45.17548 396.2569 48.69210 396.7390 52.38099 397.2211 56.28568 397.7032 60.22205 398.1854 63.80245 398.6675 67.09884 399.1496 69.84834 399.6317 71.92467 400.1138 73.47041 400.5959 74.55563 401.0781 75.19154 401.5602 75.30972 402.0423 74.40370 402.5244 72.63815 403.0065 71.80479 403.4886 72.01734 403.9708 73.43327 404.4529 76.13068 404.9350 79.95346 405.4171 84.57218 405.8992 89.99599 406.3813 96.03961 406.8635 102.7911 407.3456 110.4110 407.8277 117.4569 408.3098 124.3392 408.7919 129.5566 409.2740 130.9459 409.7562 128.0453 410.2383 122.2351 410.7204 112.9721 411.2025 101.3363 411.6846 90.07888 412.1667 79.49392 412.6489 70.43402 413.1310 64.24169 413.6131 60.73003 414.0952 58.63298 414.5773 58.30441 415.0594 58.90385 415.5416 60.03714 416.0237 61.53917 416.5058 62.74376 416.9879 63.38121 417.4700 63.30260 417.9521 61.70668 418.4343 58.35844 418.9164 54.08607 419.3985 48.52386 419.8806 42.33783 420.3627 36.41707 420.8448 31.03448 421.3270 26.20626 421.8091 21.95680 422.2912 18.37750 422.7733 15.27908 423.2554 12.62124 423.7375 10.45278 424.2197 9.065281 424.7018 8.265987 425.1839 7.482491 425.6660 6.266747 426.1481 4.711014 426.6302 3.546593 427.1124 3.020363 427.5945 2.636566 428.0766 2.504871 428.5587 2.426563 429.0408 2.192795 429.5229 1.745087 430.0051 1.205215 430.4872 0.6741140 430.9693 6.1230000E-02 431.4514 0.1225010 431.9335 0.8823740 432.4156 1.638477 432.8978 1.414448 433.3799 0.4542080 433.8620 0.5764050 434.3441 1.356186 434.8262 1.845951 435.3083 1.819172 435.7905 0.9735260 436.2726 0.3350410 436.7547 0.5557630 437.2368 1.040443 437.7189 1.266941 438.2010 1.129753 438.6832 0.8715630 439.1653 0.6393360 439.6474 0.4536130 440.1295 0.4104770 440.6116 0.5842590 441.0938 0.7885250 441.5759 0.9668690 442.0580 1.070824 442.5401 0.8853490 443.0222 1.1341000E-02 443.5043 0.9423870 443.9865 1.256668 444.4686 1.004181 444.9507 0.8725510 445.4328 1.189911 445.9149 1.820728 446.3970 2.454536 446.8792 3.061119 447.3613 3.743618 447.8434 4.589230 448.3255 5.499458 448.8076 6.369434 449.2897 7.181400 449.7719 7.920647 450.2540 8.539951 450.7361 9.028294 451.2182 9.761757 451.7003 10.75698 452.1824 11.93480 452.6646 13.22400 453.1467 14.69016 453.6288 16.51493 454.1109 18.78428 454.5930 21.22045 455.0751 23.28197 455.5573 24.77211 456.0394 26.25099 456.5215 27.64481 457.0036 29.08904 457.4857 30.82584 457.9678 32.71951 458.4500 34.31746 458.9321 35.15059 459.4142 35.43893 459.8963 36.50549 460.3784 38.60048 460.8605 41.06622 461.3427 43.78475 461.8248 46.72385 462.3069 49.95783 462.7890 53.50346 463.2711 57.03127 463.7532 60.01241 464.2354 62.53033 464.7175 65.52476 465.1996 69.16735 465.6817 73.21735 466.1638 77.39045 466.6459 81.79548 467.1281 86.77712 467.6102 92.45160 468.0923 98.72894 468.5744 105.4006 469.0565 112.5418 469.5386 120.3679 470.0208 128.9419 470.5029 138.2936 470.9850 148.3419 471.4671 158.9626 471.9492 170.6378 472.4313 183.3433 472.9135 197.3038 473.3956 212.7806 473.8777 229.7589 474.3598 248.2431 474.8419 268.2710 475.3240 289.7833 475.8062 311.7682 476.2883 334.7413 476.7704 357.5965 477.2525 381.3800 477.7346 404.3353 478.2167 425.2520 478.6989 443.5393 479.1810 457.3665 479.6631 464.9592 480.1452 466.7694 480.6273 459.4632 481.1094 438.7033 481.5916 413.1270 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