#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:20:57 +0300 (Thu, 24 May 2018) $ #$Revision: 662 $ #$URL: svn://172.16.1.111/rod/cif/2/30/00/2300004.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_2300004 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 R050253 _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 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 R050253.rod _rod_data_source.block 3500000 _rod_database.code 2300004 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 156.7627 0.0000000E+00 157.2449 1.622314 157.7270 0.3685300 158.2091 15.65198 158.6912 44.69202 159.1733 82.13831 159.6554 124.4037 160.1376 177.0474 160.6197 227.1188 161.1018 272.0320 161.5839 311.9790 162.0660 340.2224 162.5481 355.2448 163.0303 356.8848 163.5124 344.9846 163.9945 310.1594 164.4766 268.8154 164.9587 226.7246 165.4408 183.1819 165.9230 147.1692 166.4051 120.4144 166.8872 103.7378 167.3693 98.47266 167.8514 108.5396 168.3335 127.8065 168.8157 153.5073 169.2978 186.5491 169.7799 220.2384 170.2620 254.4501 170.7441 286.2156 171.2262 309.3229 171.7084 317.0311 172.1905 316.5789 172.6726 313.8722 173.1547 308.8842 173.6368 305.9611 174.1189 306.6040 174.6011 311.4373 175.0832 322.8193 175.5653 343.6453 176.0474 370.8506 176.5295 400.3774 177.0116 431.0045 177.4938 465.3918 177.9759 507.6511 178.4580 556.8069 178.9401 607.6873 179.4222 657.0566 179.9043 706.4287 180.3865 758.5771 180.8686 815.4753 181.3507 873.1309 181.8328 926.4915 182.3149 975.6516 182.7970 1020.938 183.2792 1064.954 183.7613 1105.827 184.2434 1138.474 184.7255 1163.249 185.2076 1178.090 185.6897 1179.492 186.1718 1167.698 186.6540 1146.117 187.1361 1115.761 187.6182 1077.123 188.1003 1032.547 188.5824 981.9370 189.0645 928.4174 189.5467 876.1232 190.0288 823.1544 190.5109 772.8171 190.9930 726.8872 191.4751 684.5323 191.9572 645.5604 192.4394 609.9398 192.9215 578.0488 193.4036 552.5255 193.8857 533.0695 194.3678 515.6807 194.8499 498.9828 195.3321 483.9851 195.8142 470.9258 196.2963 459.6868 196.7784 450.7777 197.2605 445.3053 197.7426 443.4716 198.2248 444.8601 198.7069 449.8810 199.1890 458.6186 199.6711 468.7946 200.1532 479.4337 200.6353 491.0656 201.1175 506.3850 201.5996 525.1105 202.0817 548.2238 202.5638 576.7487 203.0459 610.5048 203.5280 648.8979 204.0102 691.7308 204.4923 739.0429 204.9744 792.0375 205.4565 851.9830 205.9386 914.2501 206.4207 976.1226 206.9029 1037.967 207.3850 1095.553 207.8671 1152.238 208.3492 1205.505 208.8313 1232.971 209.3134 1234.018 209.7956 1210.872 210.2777 1162.766 210.7598 1086.376 211.2419 998.6604 211.7240 899.0453 212.2061 788.8295 212.6883 683.4986 213.1704 581.7036 213.6525 486.6414 214.1346 402.4889 214.6167 331.2501 215.0988 269.3132 215.5810 216.7528 216.0631 173.6301 216.5452 135.6678 217.0273 103.0898 217.5094 75.10797 217.9915 51.66174 218.4737 33.17780 218.9558 17.36694 219.4379 4.551880 219.9200 5.550781 220.4021 14.68744 220.8842 22.83240 221.3664 29.90588 221.8485 35.60626 222.3306 39.88702 222.8127 43.19006 223.2948 45.40259 223.7769 46.63806 224.2591 46.96844 224.7412 46.39227 225.2233 44.98187 225.7054 42.64819 226.1875 38.58832 226.6696 35.37292 227.1518 33.71631 227.6339 33.53375 228.1160 32.32385 228.5981 29.70325 229.0802 26.52087 229.5623 23.56567 230.0445 21.55908 230.5266 18.25409 231.0087 12.98352 231.4908 5.893311 231.9729 0.8479610 232.4550 7.185608 232.9372 13.22595 233.4193 18.85846 233.9014 23.31439 234.3835 28.97260 234.8656 36.53882 235.3477 45.76257 235.8299 54.49994 236.3120 62.87787 236.7941 70.68280 237.2762 77.59619 237.7583 82.72107 238.2404 88.81262 238.7226 96.43103 239.2047 105.4136 239.6868 114.0916 240.1689 122.0285 240.6510 130.2615 241.1331 139.5672 241.6153 150.4982 242.0974 161.2504 242.5795 171.1241 243.0616 180.5305 243.5437 191.7974 244.0258 205.2723 244.5080 220.1981 244.9901 236.0054 245.4722 252.0771 245.9543 270.3864 246.4364 291.5012 246.9185 314.9846 247.4007 338.9034 247.8828 362.4473 248.3649 387.3321 248.8470 414.4125 249.3291 444.8614 249.8112 475.6207 250.2934 509.1005 250.7755 542.5775 251.2576 566.7581 251.7397 580.9229 252.2218 586.6357 252.7039 584.2665 253.1861 572.6672 253.6682 555.5017 254.1503 530.8580 254.6324 501.1199 255.1145 472.9454 255.5966 445.3913 256.0788 421.1024 256.5609 401.5840 257.0430 387.0746 257.5251 376.3536 258.0072 369.8490 258.4893 366.9388 258.9715 366.0883 259.4536 367.1746 259.9357 370.5835 260.4178 376.6136 260.8999 385.4932 261.3820 395.9061 261.8642 407.9486 262.3463 421.4333 262.8284 436.0118 263.3105 450.8412 263.7926 468.6159 264.2747 490.8576 264.7569 518.6165 265.2390 545.1879 265.7211 570.1389 266.2032 594.6389 266.6853 621.2867 267.1674 650.8768 267.6496 679.9075 268.1317 707.2845 268.6138 733.5046 269.0959 755.8480 269.5780 774.3517 270.0602 788.9587 270.5423 798.8655 271.0244 803.3528 271.5065 805.8339 271.9886 806.5156 272.4707 805.5453 272.9529 805.9578 273.4350 807.6832 273.9171 810.6518 274.3992 814.7134 274.8813 819.6086 275.3634 827.0142 275.8456 837.4888 276.3277 850.8147 276.8098 865.6024 277.2919 881.5172 277.7740 899.2071 278.2561 919.4340 278.7382 942.1573 279.2203 967.3422 279.7025 994.6302 280.1846 1024.432 280.6667 1059.299 281.1488 1099.548 281.6309 1143.767 282.1130 1189.950 282.5952 1238.105 283.0773 1293.399 283.5594 1356.530 284.0415 1427.749 284.5236 1505.894 285.0057 1591.149 285.4879 1683.491 285.9700 1784.384 286.4521 1893.436 286.9342 2006.551 287.4163 2125.367 287.8984 2244.684 288.3806 2357.583 288.8627 2464.629 289.3448 2554.363 289.8269 2625.807 290.3090 2676.399 290.7911 2692.076 291.2733 2672.881 291.7554 2617.139 292.2375 2516.494 292.7196 2372.910 293.2017 2210.745 293.6838 2029.713 294.1660 1837.508 294.6481 1655.386 295.1302 1484.925 295.6123 1326.751 296.0944 1181.028 296.5765 1048.816 297.0587 932.2347 297.5408 833.4119 298.0229 749.0284 298.5050 675.1448 298.9871 611.4213 299.4692 554.7670 299.9514 504.4222 300.4335 459.5616 300.9156 420.3146 301.3977 387.3027 301.8798 358.8391 302.3619 333.3381 302.8441 310.5905 303.3262 290.5826 303.8083 273.3928 304.2904 258.8386 304.7725 245.8195 305.2546 234.0408 305.7368 224.0280 306.2189 217.2179 306.7010 213.0475 307.1831 209.1936 307.6652 203.7018 308.1473 197.9474 308.6295 193.4380 309.1116 190.4956 309.5937 188.9543 310.0758 189.4014 310.5579 191.2205 311.0400 192.9473 311.5222 193.4383 312.0043 193.6586 312.4864 194.2642 312.9685 195.3334 313.4506 196.8541 313.9327 199.9409 314.4149 203.3476 314.8970 205.1926 315.3791 202.1612 315.8612 199.3107 316.3433 199.7379 316.8254 203.6478 317.3076 208.3299 317.7897 212.8009 318.2718 217.4207 318.7539 222.6095 319.2360 227.7186 319.7181 234.2784 320.2003 242.8869 320.6824 253.4784 321.1645 265.3653 321.6466 277.2285 322.1287 290.7870 322.6108 307.1978 323.0930 326.8217 323.5751 349.4436 324.0572 375.4780 324.5393 404.4777 325.0214 435.6793 325.5035 471.5310 325.9857 507.5852 326.4678 542.1273 326.9499 576.7531 327.4320 606.9014 327.9141 636.0023 328.3962 660.0529 328.8784 671.5708 329.3605 671.4684 329.8426 657.9352 330.3247 628.6376 330.8068 579.3698 331.2889 528.4008 331.7711 472.2611 332.2532 416.2141 332.7353 366.3914 333.2174 323.5991 333.6995 285.0300 334.1816 250.3416 334.6638 219.3463 335.1459 193.5222 335.6280 174.5732 336.1101 158.9703 336.5922 143.9576 337.0743 128.7311 337.5565 116.0638 338.0386 106.6257 338.5207 99.95337 339.0028 93.72339 339.4849 87.83514 339.9670 82.57935 340.4492 77.74670 340.9313 73.18848 341.4134 71.14349 341.8955 72.71143 342.3776 75.63501 342.8597 74.92072 343.3419 70.14441 343.8240 65.36188 344.3061 62.31854 344.7882 60.99341 345.2703 61.12402 345.7524 63.04327 346.2346 65.23193 346.7167 65.55322 347.1988 64.17688 347.6809 62.80365 348.1630 62.21906 348.6451 61.99963 349.1273 61.31915 349.6094 60.18951 350.0915 57.91174 350.5736 52.89496 351.0557 46.17200 351.5378 40.58496 352.0200 37.23218 352.5021 34.80914 352.9842 31.53540 353.4663 27.53656 353.9484 23.61438 354.4305 20.23395 354.9127 17.27869 355.3948 14.57703 355.8769 12.14209 356.3590 9.910217 356.8411 7.610413 357.3232 5.465637 357.8054 3.930725 358.2875 4.048462 358.7696 4.323486 359.2517 3.335876 359.7338 0.9223630 360.2159 1.236572 360.6981 1.875671 361.1802 1.855652 361.6623 2.137207 362.1444 3.068481 362.6265 4.358093 363.1086 6.418396 363.5908 9.019470 364.0729 10.58813 364.5550 10.35107 365.0371 9.068604 365.5192 7.082031 366.0013 2.817200 366.4835 0.2199710 366.9656 0.6445920 367.4477 3.056152 367.9298 5.264587 368.4119 7.869629 368.8940 9.744751 369.3762 10.30701 369.8583 8.983276 370.3404 7.755737 370.8225 6.289246 371.3046 4.907410 371.7867 4.254517 372.2689 5.186279 372.7510 6.087952 373.2331 6.778992 373.7152 7.194214 374.1973 6.628052 374.6794 4.563232 375.1616 2.255432 375.6437 0.5457760 376.1258 0.6411130 376.6079 0.9459230 377.0900 6.7688003E-02 377.5721 1.903931 378.0543 3.168335 378.5364 3.889343 379.0185 3.608765 379.5006 1.674316 379.9827 1.961609 380.4648 4.570374 380.9470 5.947998 381.4291 6.772034 381.9112 7.922668 382.3933 9.366333 382.8754 10.81927 383.3575 12.17255 383.8397 13.45312 384.3218 14.55310 384.8039 15.46808 385.2860 16.63708 385.7681 18.28790 386.2502 20.48865 386.7324 23.56049 387.2145 28.00964 387.6966 32.62988 388.1787 35.66766 388.6608 37.55292 389.1429 39.84100 389.6251 43.19617 390.1072 47.53894 390.5893 52.89349 391.0714 59.33429 391.5535 66.18359 392.0356 72.85138 392.5178 79.58984 392.9999 86.87677 393.4820 94.32593 393.9641 102.8776 394.4462 113.4490 394.9283 125.8884 395.4105 138.1531 395.8926 148.9097 396.3747 159.5873 396.8568 171.2517 397.3389 185.4832 397.8210 198.8438 398.3032 211.6154 398.7853 223.1091 399.2674 231.5778 399.7495 235.8937 400.2316 237.9221 400.7137 237.8776 401.1959 235.0641 401.6780 232.5909 402.1601 229.9211 402.6422 227.9407 403.1243 227.5499 403.6064 228.5953 404.0885 231.5867 404.5706 236.6251 405.0528 243.7007 405.5349 253.0176 406.0170 265.4283 406.4991 277.9218 406.9812 289.1130 407.4633 299.2742 407.9455 306.0875 408.4276 309.6539 408.9097 309.3917 409.3918 303.2375 409.8739 291.1100 410.3560 278.0338 410.8382 264.3262 411.3203 251.3149 411.8024 244.0642 412.2845 242.7514 412.7666 245.1259 413.2487 249.5731 413.7309 256.0241 414.2130 264.3586 414.6951 275.3696 415.1772 287.2423 415.6593 300.2469 416.1414 313.0592 416.6236 319.5691 417.1057 317.7068 417.5878 306.9299 418.0699 284.8612 418.5520 249.3506 419.0341 211.6854 419.5163 175.4338 419.9984 141.4975 420.4805 112.0977 420.9626 87.53015 421.4447 67.15112 421.9268 51.87097 422.4090 41.29260 422.8911 31.66119 423.3732 21.19000 423.8553 11.87921 424.3374 4.685181 424.8195 0.2003170 425.3017 2.823181 425.7838 3.546387 426.2659 3.039673 426.7480 3.337463 427.2301 4.452942 427.7122 6.198181 428.1944 9.047607 428.6765 13.32996 429.1586 15.30688 429.6407 14.13226 430.1228 11.99847 430.6049 10.76086 431.0871 10.57562 431.5692 10.61664 432.0513 10.73749 432.5334 10.84436 433.0155 11.09784 433.4977 11.61670 433.9798 11.50580 434.4619 9.945251 434.9440 7.278870 435.4261 5.426025 435.9082 4.559875 436.3904 3.487671 436.8725 0.5844730 437.3546 3.857605 437.8367 8.559998 438.3188 12.65924 438.8009 16.89911 439.2831 22.27039 439.7652 28.74646 440.2473 35.93713 440.7294 44.71509 441.2115 53.60645 441.6936 60.69849 442.1758 64.98657 442.6579 69.86200 443.1400 77.29633 443.6221 86.53876 444.1042 96.62988 444.5863 108.0007 445.0685 119.2758 445.5506 129.4680 446.0327 138.6403 446.5148 149.0053 446.9969 161.0898 447.4790 174.2974 447.9612 188.2841 448.4433 201.9122 448.9254 217.7830 449.4075 235.6783 449.8896 255.7666 450.3717 278.4622 450.8539 304.2108 451.3360 331.3574 451.8181 359.7522 452.3002 389.6830 452.7823 418.8330 453.2644 447.5712 453.7466 475.7225 454.2287 504.2991 454.7108 533.5950 455.1929 559.3992 455.6750 582.0466 456.1571 599.9434 456.6393 610.7165 457.1214 614.4201 457.6035 610.5690 458.0856 596.0384 458.5677 574.3834 459.0498 551.4230 459.5320 527.2819 460.0141 505.4825 460.4962 487.6696 460.9783 474.4414 461.4604 467.0521 461.9425 465.8562 462.4247 470.5173 462.9068 482.0570 463.3889 499.4565 463.8710 519.8129 464.3531 542.6133 464.8352 567.1474 465.3174 592.3696 465.7995 617.7204 466.2816 646.2767 466.7637 678.6778 467.2458 714.4521 467.7279 753.1834 468.2101 793.7120 468.6922 838.5923 469.1743 887.3376 469.6564 940.2106 470.1385 999.2652 470.6206 1063.342 471.1028 1134.820 471.5849 1214.514 472.0670 1302.798 472.5491 1398.687 473.0312 1503.365 473.5133 1616.476 473.9955 1740.265 474.4776 1875.172 474.9597 2010.592 475.4418 2145.358 475.9239 2278.737 476.4060 2410.511 476.8882 2540.325 477.3703 2656.733 477.8524 2762.022 478.3345 2846.999 478.8166 2897.534 479.2987 2913.440 479.7809 2885.314 480.2630 2796.886 480.7451 2661.589 481.2272 2497.616 481.7093 2294.105 482.1914 2083.069 482.6736 1877.643 483.1557 1680.156 483.6378 1499.494 484.1199 1338.526 484.6020 1197.900 485.0841 1079.075 485.5663 984.8505 486.0484 904.8959 486.5305 840.0534 487.0126 788.1397 487.4947 746.5026 487.9768 715.9221 488.4590 695.8070 488.9411 686.8592 489.4232 688.2177 489.9053 697.3216 490.3874 714.8107 490.8695 738.6172 491.3517 768.3786 491.8338 804.4497 492.3159 845.1052 492.7980 891.1012 493.2801 940.4941 493.7622 990.4866 494.2444 1041.862 494.7265 1095.795 495.2086 1152.273 495.6907 1212.772 496.1728 1279.193 496.6549 1351.597 497.1371 1431.780 497.6192 1517.864 498.1013 1613.077 498.5834 1718.498 499.0655 1835.139 499.5476 1964.519 500.0298 2107.132 500.5119 2263.385 500.9940 2433.091 501.4761 2619.554 501.9582 2817.161 502.4403 3025.942 502.9225 3245.541 503.4046 3471.934 503.8867 3712.649 504.3688 3948.873 504.8509 4180.528 505.3330 4407.465 505.8152 4604.066 506.2973 4780.417 506.7794 4910.264 507.2615 4980.233 507.7436 4995.250 508.2257 4925.848 508.7079 4763.636 509.1900 4528.534 509.6721 4237.776 510.1542 3893.843 510.6363 3539.956 511.1184 3182.841 511.6006 2833.195 512.0826 2520.641 512.5648 2243.134 513.0469 1995.181 513.5290 1775.780 514.0111 1582.395 514.4932 1413.095 514.9753 1268.208 515.4575 1141.457 515.9396 1030.411 516.4217 932.7291 516.9038 845.3463 517.3859 770.2597 517.8680 702.1973 518.3502 639.8691 518.8323 583.1890 519.3144 531.6788 519.7965 485.6949 520.2786 445.1532 520.7607 410.9094 521.2429 383.9677 521.7250 357.9672 522.2071 332.5686 522.6892 308.4572 523.1713 286.0319 523.6534 265.5964 524.1356 247.3152 524.6177 231.5387 525.0998 217.5104 525.5819 204.1111 526.0640 191.2747 526.5461 178.3282 527.0283 163.5516 527.5104 148.6578 527.9925 139.0468 528.4746 134.5010 528.9567 129.9259 529.4388 120.1475 529.9210 108.1674 530.4031 98.39435 530.8852 92.03546 531.3673 86.63062 531.8494 80.57520 532.3315 74.34137 532.8137 68.74438 533.2958 64.43817 533.7779 60.34052 534.2600 56.04517 534.7421 51.66028 535.2242 47.57373 535.7064 43.57397 536.1885 40.03320 536.6706 37.33533 537.1527 35.83826 537.6348 33.94104 538.1169 31.49475 538.5991 28.71869 539.0812 25.85181 539.5633 22.96277 540.0454 20.06793 540.5275 17.21552 541.0096 14.52472 541.4918 11.96997 541.9739 9.586426 542.4560 7.836548 542.9381 7.215027 543.4202 7.242493 543.9023 7.247314 544.3845 7.219116 544.8666 7.035461 545.3487 6.683472 545.8308 6.118408 546.3129 5.283325 546.7950 4.120117 547.2772 2.770874 547.7593 0.8430180 548.2414 1.157959 548.7235 2.550293 549.2056 2.908325 549.6877 2.839294 550.1699 1.813354 550.6520 0.1964720 551.1341 0.2188720 551.6162 3.251465 552.0983 5.778503 552.5804 5.841187 553.0626 3.063538 553.5447 2.223572 554.0268 3.798401 554.5089 5.772888 554.9910 5.921021 555.4731 4.487671 555.9553 3.255127 556.4374 2.465271 556.9195 2.125549 557.4016 2.834229 557.8837 4.121521 558.3658 4.596619 558.8480 2.996155 559.3301 0.7493290 559.8122 1.036438 560.2943 2.398438 560.7764 3.638489 561.2585 4.962646 561.7407 6.175232 562.2228 6.936096 562.7049 6.685913 563.1870 7.674438 563.6691 11.44379 564.1512 15.85785 564.6334 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