#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:45:47 +0300 (Thu, 26 Apr 2018) $ #$Revision: 569 $ #$URL: svn://172.16.1.111/rod/cif/2/30/00/2300003.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_2300003 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 R100169 _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 R100169.rod _rod_data_source.block 3500000 _rod_database.code 2300003 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 90.60547 0.0000000E+00 91.08759 15.92902 91.56970 32.28052 92.05182 36.32043 92.53394 35.00104 93.01605 32.04849 93.49817 29.85013 93.98029 28.27994 94.46240 26.09927 94.94452 22.79007 95.42664 20.19739 95.90874 18.84583 96.39086 19.14725 96.87298 18.86697 97.35509 16.68512 97.83721 12.67972 98.31933 9.060486 98.80145 5.774872 99.28356 3.324310 99.76568 2.064026 100.2478 2.030975 100.7299 2.755554 101.2120 3.168854 101.6941 1.627563 102.1763 1.762909 102.6584 4.419434 103.1405 8.707764 103.6226 14.16336 104.1047 20.15881 104.5868 26.99399 105.0690 38.49539 105.5511 54.78513 106.0332 71.48584 106.5153 86.16208 106.9974 99.77026 107.4795 113.3157 107.9617 129.5294 108.4438 147.7168 108.9259 163.2251 109.4080 176.0312 109.8901 186.7753 110.3722 196.7176 110.8544 206.8036 111.3365 212.7185 111.8186 212.1483 112.3007 206.1438 112.7828 195.6530 113.2649 180.1320 113.7471 159.8196 114.2292 138.7375 114.7113 114.5840 115.1934 91.66504 115.6755 70.69019 116.1576 52.14026 116.6397 36.73898 117.1219 25.68439 117.6040 20.59579 118.0861 15.04871 118.5682 7.874634 119.0503 1.135712 119.5324 4.033081 120.0146 7.331268 120.4967 9.135254 120.9788 9.995972 121.4609 9.015717 121.9430 8.356598 122.4251 8.632721 122.9073 9.040710 123.3894 8.568665 123.8715 6.772400 124.3536 4.112091 124.8357 1.793640 125.3178 0.2366940 125.8000 1.859558 126.2821 5.405060 126.7642 10.02924 127.2463 14.32950 127.7284 17.84488 128.2105 20.47546 128.6927 22.11542 129.1748 21.97467 129.6569 22.18286 130.1390 25.20322 130.6211 31.51147 131.1032 37.74588 131.5854 41.75375 132.0675 45.16833 132.5496 49.40762 133.0317 54.94611 133.5138 61.66144 133.9959 69.41171 134.4781 78.78967 134.9602 88.39819 135.4423 97.05859 135.9244 105.8248 136.4065 116.0247 136.8886 128.5389 137.3708 143.3464 137.8529 158.9398 138.3350 173.3143 138.8171 190.6402 139.2992 212.0188 139.7813 237.2649 140.2635 265.9163 140.7456 297.6208 141.2277 332.8334 141.7098 368.7614 142.1919 408.7608 142.6740 446.5796 143.1561 481.1750 143.6383 511.4663 144.1204 533.8506 144.6025 544.0866 145.0846 540.1061 145.5667 530.2918 146.0488 510.9467 146.5310 487.6689 147.0131 465.1956 147.4952 443.8030 147.9773 425.8728 148.4594 415.7671 148.9415 411.4433 149.4237 410.8344 149.9058 414.9614 150.3879 422.4007 150.8700 428.9792 151.3521 433.1661 151.8342 437.7121 152.3164 444.0772 152.7985 452.3040 153.2806 463.0591 153.7627 476.2045 154.2448 491.7090 154.7269 511.8280 155.2091 538.5638 155.6912 569.2489 156.1733 603.0622 156.6554 639.8938 157.1375 679.1861 157.6196 721.0779 158.1018 767.2287 158.5839 811.0936 159.0660 856.9756 159.5481 897.8698 160.0302 930.2446 160.5123 952.8373 160.9945 965.2223 161.4766 966.3997 161.9587 952.1634 162.4408 930.7802 162.9229 898.6588 163.4050 861.9391 163.8871 824.5835 164.3693 788.2150 164.8514 754.9736 165.3335 730.3663 165.8156 716.2760 166.2977 708.3916 166.7798 708.0128 167.2620 713.2610 167.7441 722.0223 168.2262 733.8774 168.7083 747.4553 169.1904 759.0729 169.6725 769.9316 170.1547 777.6108 170.6368 779.7327 171.1189 777.5046 171.6010 774.7050 172.0831 771.9853 172.5652 770.6718 173.0474 772.3088 173.5295 776.6614 174.0116 784.0692 174.4937 795.0853 174.9758 809.8791 175.4579 827.6245 175.9401 848.9829 176.4222 872.8581 176.9043 897.7671 177.3864 923.2762 177.8685 950.3316 178.3506 980.7061 178.8328 1015.321 179.3149 1050.665 179.7970 1087.307 180.2791 1123.293 180.7612 1156.796 181.2433 1187.492 181.7255 1215.301 182.2076 1240.672 182.6897 1266.282 183.1718 1283.263 183.6539 1292.126 184.1360 1292.548 184.6181 1283.904 185.1003 1265.833 185.5824 1238.786 186.0645 1204.647 186.5466 1159.853 187.0287 1110.935 187.5108 1056.815 187.9930 1000.071 188.4751 943.2642 188.9572 887.9832 189.4393 834.3881 189.9214 784.1553 190.4035 737.6079 190.8857 694.1971 191.3678 653.8900 191.8499 616.8773 192.3320 583.3823 192.8141 553.6193 193.2962 527.4793 193.7784 504.1086 194.2605 482.8687 194.7426 464.2114 195.2247 448.2436 195.7068 434.9423 196.1889 424.2332 196.6711 416.2768 197.1532 410.9996 197.6353 407.0132 198.1174 403.0022 198.5995 401.2340 199.0816 402.9804 199.5638 408.1207 200.0459 415.7416 200.5280 425.4041 201.0101 437.5805 201.4922 452.0287 201.9743 468.0011 202.4565 487.0887 202.9386 511.0403 203.4207 539.9603 203.9028 571.5685 204.3849 606.4797 204.8670 642.7515 205.3492 677.9995 205.8313 713.9874 206.3134 745.9449 206.7955 769.0691 207.2776 784.0253 207.7597 786.8085 208.2419 773.6362 208.7240 747.9449 209.2061 710.0441 209.6882 658.2754 210.1703 597.9269 210.6524 536.6091 211.1346 472.8804 211.6167 413.1147 212.0988 358.2872 212.5809 308.5106 213.0630 263.8435 213.5451 224.6085 214.0273 190.4442 214.5094 161.0074 214.9915 137.5028 215.4736 117.1588 215.9557 99.49503 216.4378 83.93365 216.9200 69.79437 217.4021 56.86124 217.8842 45.21185 218.3663 35.28458 218.8484 27.91107 219.3305 21.31967 219.8127 15.18698 220.2948 9.658569 220.7769 4.950958 221.2590 1.163300 221.7411 1.889191 222.2232 4.743134 222.7054 7.164780 223.1875 9.655823 223.6696 12.57796 224.1517 15.47803 224.6338 17.89001 225.1159 19.62076 225.5980 20.66808 226.0802 20.99495 226.5623 19.97577 227.0444 18.94794 227.5265 18.00996 228.0086 17.11119 228.4907 16.30099 228.9729 15.62468 229.4550 14.84264 229.9371 13.31494 230.4192 11.08733 230.9013 8.128296 231.3834 3.594513 231.8656 1.494659 232.3477 5.527405 232.8298 7.809692 233.3119 9.083405 233.7940 10.91788 234.2761 13.36768 234.7583 16.05219 235.2404 18.92981 235.7225 21.97141 236.2046 25.09998 236.6867 28.26288 237.1688 31.62561 237.6510 35.65479 238.1331 40.40057 238.6152 45.12106 239.0973 48.87509 239.5794 52.47235 240.0615 57.63135 240.5437 64.94098 241.0258 73.79288 241.5079 83.54367 241.9900 94.14389 242.4721 105.2122 242.9542 115.8321 243.4364 126.7563 243.9185 139.6679 244.4006 154.3856 244.8827 172.3074 245.3648 194.5800 245.8469 220.8119 246.3290 249.8861 246.8112 281.8983 247.2933 316.2626 247.7754 352.6031 248.2575 392.6572 248.7396 431.3885 249.2217 468.1113 249.7039 501.5487 250.1860 525.8597 250.6681 538.9694 251.1502 540.6114 251.6323 529.1724 252.1144 501.5728 252.5966 464.6693 253.0787 419.5540 253.5608 369.5495 254.0429 321.4399 254.5250 278.4778 255.0071 240.5955 255.4893 207.0747 255.9714 177.7011 256.4535 154.0186 256.9356 136.5961 257.4177 124.1878 257.8998 114.7624 258.3820 107.4684 258.8641 102.3222 259.3462 99.44434 259.8283 99.18399 260.3104 100.9367 260.7925 104.6364 261.2747 109.7814 261.7568 115.5344 262.2389 121.3178 262.7210 127.8006 263.2031 137.0847 263.6852 149.9637 264.1674 164.6506 264.6495 180.5576 265.1316 197.7162 265.6137 216.2471 266.0958 236.2205 266.5779 257.2007 267.0601 278.3770 267.5422 300.9958 268.0243 321.2141 268.5064 338.5799 268.9885 353.7484 269.4706 367.1428 269.9528 378.9350 270.4349 389.0875 270.9170 397.4044 271.3991 403.0768 271.8812 408.2607 272.3633 412.0716 272.8455 416.1835 273.3276 421.8193 273.8097 429.2906 274.2918 438.0916 274.7739 447.1110 275.2560 454.3799 275.7382 466.5315 276.2202 484.2542 276.7024 505.1952 277.1845 527.8601 277.6666 552.1462 278.1487 578.8752 278.6308 608.8820 279.1129 641.6157 279.5951 679.7258 280.0772 721.7385 280.5593 769.1926 281.0414 822.7025 281.5235 882.4042 282.0056 948.0977 282.4878 1019.035 282.9699 1094.921 283.4520 1183.047 283.9341 1284.794 284.4162 1395.774 284.8983 1516.682 285.3805 1645.712 285.8626 1780.682 286.3447 1921.719 286.8268 2067.959 287.3089 2198.627 287.7910 2325.324 288.2732 2425.942 288.7553 2499.107 289.2374 2540.417 289.7195 2541.628 290.2016 2497.243 290.6837 2410.198 291.1659 2291.616 291.6480 2121.832 292.1301 1944.605 292.6122 1757.195 293.0943 1568.856 293.5764 1390.579 294.0586 1226.417 294.5407 1076.780 295.0228 942.1885 295.5049 825.1360 295.9870 721.5811 296.4691 634.2093 296.9513 559.1094 297.4334 492.7487 297.9155 434.1754 298.3976 382.8744 298.8797 338.3717 299.3618 303.2745 299.8440 271.4600 300.3261 243.0087 300.8082 217.9032 301.2903 196.1780 301.7724 177.8452 302.2545 162.1538 302.7367 148.2127 303.2188 136.2997 303.7009 126.1815 304.1830 117.8292 304.6651 110.7679 305.1472 104.9398 305.6294 100.3583 306.1115 96.90527 306.5936 94.45676 307.0757 92.90927 307.5578 91.56921 308.0399 90.02888 308.5221 89.43777 309.0042 90.77180 309.4863 93.36957 309.9684 95.76013 310.4505 97.05527 310.9326 97.27174 311.4148 96.67480 311.8969 94.52293 312.3790 92.74472 312.8611 91.52246 313.3432 90.88028 313.8253 90.97296 314.3075 91.92963 314.7896 93.62105 315.2717 95.69376 315.7538 98.06711 316.2359 101.1873 316.7180 104.7039 317.2001 108.9547 317.6823 114.1944 318.1644 120.5676 318.6465 128.3846 319.1286 138.0349 319.6107 149.2662 320.0928 163.7113 320.5750 182.1880 321.0571 203.2205 321.5392 225.1181 322.0213 247.9453 322.5034 273.9095 322.9855 304.8019 323.4677 341.1006 323.9498 382.5024 324.4319 432.0677 324.9140 483.1519 325.3961 536.6874 325.8782 589.6159 326.3604 636.1829 326.8425 673.2104 327.3246 700.0267 327.8067 708.5093 328.2888 698.1447 328.7709 673.2684 329.2531 629.3304 329.7352 572.5112 330.2173 510.5178 330.6994 446.5827 331.1815 383.1737 331.6636 326.5483 332.1458 277.4211 332.6279 235.0885 333.1100 201.4278 333.5921 173.8434 334.0742 150.2064 334.5563 129.9616 335.0385 112.6215 335.5206 97.75644 336.0027 85.89899 336.4848 75.46640 336.9669 66.38394 337.4490 58.49869 337.9312 51.74797 338.4133 46.06743 338.8954 41.48854 339.3775 38.14647 339.8596 36.15448 340.3417 33.89304 340.8239 30.44136 341.3060 27.70184 341.7881 26.60031 342.2702 26.71661 342.7523 27.19275 343.2344 27.51761 343.7166 27.73204 344.1987 28.03915 344.6808 28.14047 345.1629 28.71468 345.6450 30.50261 346.1271 32.51939 346.6093 33.75270 347.0914 33.81686 347.5735 32.90047 348.0556 31.28345 348.5377 28.30328 349.0198 25.79811 349.5020 24.52744 349.9841 23.11253 350.4662 20.30812 350.9483 16.19904 351.4304 12.03554 351.9125 9.206573 352.3947 7.896317 352.8768 6.739151 353.3589 6.038544 353.8410 5.192673 354.3231 3.749084 354.8052 1.998581 355.2874 0.5761410 355.7695 3.1143000E-02 356.2516 2.9000000E-04 356.7337 0.3915250 357.2158 1.731796 357.6979 2.781738 358.1800 3.238403 358.6621 3.348679 359.1443 3.274170 359.6264 3.083344 360.1085 2.997055 360.5906 3.602768 361.0727 5.549591 361.5548 6.457123 362.0370 4.844742 362.5191 3.127426 363.0012 3.133301 363.4833 4.824707 363.9654 6.504135 364.4475 6.025970 364.9297 3.160690 365.4118 2.069580 365.8939 4.478104 366.3760 6.843430 366.8581 7.899765 367.3402 7.859070 367.8224 7.196350 368.3045 5.949036 368.7866 4.454834 369.2687 3.868240 369.7508 4.775497 370.2329 5.215286 370.7151 4.126282 371.1972 2.517914 371.6793 1.255692 372.1614 0.5729830 372.6435 0.4866330 373.1256 1.408829 373.6078 3.454147 374.0899 4.593491 374.5720 3.849304 375.0541 2.433640 375.5362 1.120804 376.0183 5.5266999E-02 376.5005 1.097733 376.9826 1.789871 377.4647 2.267532 377.9468 2.926666 378.4289 3.893341 378.9110 4.817505 379.3932 5.094940 379.8753 5.111099 380.3574 5.806122 380.8395 8.128998 381.3216 10.71446 381.8037 11.68575 382.2859 11.00568 382.7680 10.40369 383.2501 10.48366 383.7322 11.20866 384.2143 12.42215 384.6964 14.18652 385.1786 16.19736 385.6607 18.25510 386.1428 20.41440 386.6249 22.92653 387.1070 25.96049 387.5891 29.01941 388.0713 31.36034 388.5534 33.06012 389.0355 35.12849 389.5176 37.68588 389.9997 40.75748 390.4818 44.52948 390.9640 48.97876 391.4461 53.46899 391.9282 57.35335 392.4103 60.97633 392.8924 66.00612 393.3745 73.00163 393.8567 80.65308 394.3388 88.38168 394.8209 96.40765 395.3030 105.4226 395.7851 115.9321 396.2672 126.5522 396.7494 134.9856 397.2315 140.8394 397.7136 145.0811 398.1957 148.0659 398.6778 149.2710 399.1599 147.7032 399.6420 143.6023 400.1241 138.5056 400.6063 133.4899 401.0884 128.4678 401.5705 126.1296 402.0526 127.2084 402.5347 129.7151 403.0168 133.0375 403.4990 137.4015 403.9811 143.5345 404.4632 151.7883 404.9453 161.2412 405.4274 169.8133 405.9095 178.6340 406.3917 184.2800 406.8738 187.8089 407.3559 187.7214 407.8380 181.9783 408.3201 170.9746 408.8022 157.6143 409.2844 144.1252 409.7665 130.4227 410.2486 118.9077 410.7307 109.8585 411.2128 102.9998 411.6949 98.24393 412.1771 95.60504 412.6592 95.28307 413.1413 97.53543 413.6234 101.5812 414.1055 106.1859 414.5876 112.1038 415.0698 116.2385 415.5519 118.6504 416.0340 118.4548 416.5161 114.6576 416.9982 107.1931 417.4803 97.18613 417.9625 83.87338 418.4446 68.06841 418.9267 55.37047 419.4088 47.07907 419.8909 40.80902 420.3730 35.37398 420.8552 30.53459 421.3373 26.04547 421.8194 21.96037 422.3015 18.23853 422.7836 14.62498 423.2657 11.02780 423.7479 8.200302 424.2300 6.834671 424.7121 6.312820 425.1942 5.582458 425.6763 4.683060 426.1584 3.678421 426.6406 2.389938 427.1227 1.019119 427.6048 8.4624998E-02 428.0869 0.8186190 428.5690 1.242844 429.0511 1.427109 429.5333 1.383835 430.0154 1.281693 430.4975 0.9607390 430.9796 0.8659210 431.4617 1.255829 431.9438 2.057022 432.4260 3.290558 432.9081 5.098587 433.3902 6.867615 433.8723 7.047165 434.3544 3.919968 434.8365 2.098907 435.3187 2.974594 435.8008 4.397171 436.2829 4.506805 436.7650 3.183853 437.2471 1.552780 437.7292 0.6434020 438.2114 0.4497530 438.6935 0.1719060 439.1756 6.6101000E-02 439.6577 0.3490910 440.1398 1.524597 440.6219 2.963257 441.1040 3.882462 441.5862 3.955063 442.0683 3.773239 442.5504 4.440018 443.0325 6.206329 443.5146 8.066849 443.9967 10.14265 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513.4337 471.4774 557.3225 471.9595 607.9076 472.4416 665.3036 472.9237 728.6777 473.4059 799.3242 473.8880 875.0248 474.3701 955.8430 474.8522 1041.593 475.3343 1125.572 475.8164 1208.886 476.2986 1286.156 476.7807 1346.432 477.2628 1388.958 477.7449 1410.796 478.2270 1409.210 478.7091 1383.118 479.1913 1335.026 479.6734 1255.424 480.1555 1164.644 480.6376 1066.482 481.1197 965.3905 481.6018 869.0634 482.0839 779.7249 482.5660 699.2653 483.0482 630.0027 483.5303 573.8023 484.0124 525.6151 484.4945 485.7278 484.9766 453.0453 485.4587 427.8034 485.9409 409.1807 486.4230 395.6560 486.9051 386.3366 487.3872 381.2475 487.8693 380.5790 488.3514 385.3685 488.8336 393.0160 489.3157 403.7097 489.7978 416.3119 490.2799 430.3221 490.7620 445.4920 491.2441 461.4709 491.7263 478.0573 492.2084 495.4761 492.6905 513.4528 493.1726 530.9743 493.6547 550.8045 494.1368 573.5240 494.6190 599.4770 495.1011 628.9332 495.5832 661.6681 496.0653 699.1740 496.5474 741.7705 497.0295 789.7899 497.5117 843.5505 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