#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:22:36 +0300 (Thu, 24 May 2018) $ #$Revision: 689 $ #$URL: svn://172.16.1.111/rod/cif/2/30/00/2300006.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_2300006 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 R060054 _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 R060054.rod _rod_data_source.block 3500000 _rod_database.code 2300006 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 94.30859 0.0000000E+00 94.79071 2.753410 95.27283 4.250015 95.75494 6.250671 96.23706 8.889931 96.71918 10.90338 97.20129 13.28296 97.68341 13.87146 98.16553 11.28732 98.64764 7.395245 99.12976 3.767647 99.61188 0.8424300 100.0940 1.386383 100.5761 2.711594 101.0582 3.083443 101.5403 2.932831 102.0225 2.467819 102.5046 1.744827 102.9867 0.8277740 103.4688 0.2584610 103.9509 1.458740 104.4330 3.080627 104.9152 5.158081 105.3973 7.417984 105.8794 9.404663 106.3615 10.96530 106.8436 12.62357 107.3257 14.71658 107.8079 17.43039 108.2900 19.31499 108.7721 19.47484 109.2542 19.05412 109.7363 19.78629 110.2184 21.43491 110.7006 24.42319 111.1827 28.86859 111.6648 35.05354 112.1469 42.05527 112.6290 50.26797 113.1111 59.11784 113.5933 67.90164 114.0754 76.36841 114.5575 84.75548 115.0396 93.16043 115.5217 102.1949 116.0038 110.6148 116.4860 117.8238 116.9681 124.0966 117.4502 130.4181 117.9323 138.0367 118.4144 145.3558 118.8965 151.1960 119.3786 154.0339 119.8608 156.4431 120.3429 159.3438 120.8250 162.7649 121.3071 166.6745 121.7892 171.7405 122.2713 177.1569 122.7535 181.9576 123.2356 185.3223 123.7177 188.1700 124.1998 190.9150 124.6819 193.6173 125.1640 197.0598 125.6462 202.0165 126.1283 208.2438 126.6104 215.2307 127.0925 222.5530 127.5746 230.6042 128.0567 239.7648 128.5389 250.0908 129.0210 261.6927 129.5031 275.2985 129.9852 290.5141 130.4673 305.2408 130.9494 317.7599 131.4316 328.5994 131.9137 337.3669 132.3958 343.7274 132.8779 350.9050 133.3600 358.9110 133.8421 367.6583 134.3243 376.7103 134.8064 385.6092 135.2885 394.3477 135.7706 404.0182 136.2527 414.7733 136.7348 426.5144 137.2170 438.9655 137.6991 452.4100 138.1812 465.7805 138.6633 478.2772 139.1454 489.9082 139.6275 501.1580 140.1097 511.6891 140.5918 521.7843 141.0739 532.9192 141.5560 545.0630 142.0381 558.0044 142.5202 571.6820 143.0023 585.7819 143.4845 601.1436 143.9666 618.1013 144.4487 636.8542 144.9308 654.6605 145.4129 670.7922 145.8951 686.8667 146.3772 705.2085 146.8593 726.4646 147.3414 748.6672 147.8235 771.2070 148.3056 794.2867 148.7878 817.7437 149.2699 841.2626 149.7520 865.6055 150.2341 891.4421 150.7162 920.9925 151.1983 950.1975 151.6805 977.9670 152.1626 1001.769 152.6447 1028.029 153.1268 1058.607 153.6089 1091.661 154.0910 1123.877 154.5732 1154.524 155.0553 1185.065 155.5374 1215.539 156.0195 1244.960 156.5016 1276.195 156.9837 1310.295 157.4659 1346.283 157.9480 1382.278 158.4301 1418.084 158.9122 1453.418 159.3943 1487.629 159.8764 1519.821 160.3586 1552.260 160.8407 1586.157 161.3228 1620.845 161.8049 1654.474 162.2870 1686.888 162.7691 1717.775 163.2513 1746.982 163.7334 1774.901 164.2155 1800.580 164.6976 1823.402 165.1797 1843.572 165.6618 1861.980 166.1440 1879.708 166.6261 1895.370 167.1082 1907.713 167.5903 1915.580 168.0724 1920.932 168.5545 1925.665 169.0367 1929.314 169.5188 1929.190 170.0009 1922.606 170.4830 1911.825 170.9651 1899.386 171.4472 1887.026 171.9293 1872.515 172.4115 1853.684 172.8936 1830.750 173.3757 1805.509 173.8578 1778.461 174.3399 1750.334 174.8220 1721.949 175.3042 1693.700 175.7863 1665.359 176.2684 1635.706 176.7505 1604.723 177.2326 1574.389 177.7147 1546.764 178.1969 1521.112 178.6790 1496.495 179.1611 1472.588 179.6432 1449.371 180.1253 1427.481 180.6074 1407.306 181.0896 1386.824 181.5717 1362.965 182.0538 1337.076 182.5359 1312.528 183.0180 1291.795 183.5001 1273.593 183.9823 1255.838 184.4644 1238.712 184.9465 1221.702 185.4286 1204.515 185.9107 1187.064 186.3928 1169.648 186.8750 1151.753 187.3571 1133.991 187.8392 1118.168 188.3213 1104.654 188.8034 1092.112 189.2855 1079.711 189.7677 1067.373 190.2498 1053.558 190.7319 1036.939 191.2140 1018.077 191.6961 999.9492 192.1782 982.7941 192.6604 965.9858 193.1425 948.5956 193.6246 930.7045 194.1067 913.5753 194.5888 898.8934 195.0709 886.3693 195.5531 871.2861 196.0352 853.0681 196.5173 832.9328 196.9994 812.4877 197.4815 791.6953 197.9636 771.0289 198.4458 750.9409 198.9279 731.4284 199.4100 710.0209 199.8921 685.9415 200.3742 660.8361 200.8563 638.0938 201.3385 617.8845 201.8206 597.7391 202.3027 576.3105 202.7848 553.3928 203.2669 530.7807 203.7490 508.4785 204.2311 486.3680 204.7133 464.1090 205.1954 441.5962 205.6775 419.4282 206.1596 397.7647 206.6417 376.4449 207.1238 356.4356 207.6060 338.0421 208.0881 320.5331 208.5702 302.0922 209.0523 282.2369 209.5344 262.9108 210.0165 245.1043 210.4987 228.9427 210.9808 213.3672 211.4629 198.3922 211.9450 183.9775 212.4271 170.1232 212.9092 156.7012 213.3914 144.1405 213.8735 132.7202 214.3556 122.7798 214.8377 113.0385 215.3198 103.5418 215.8019 94.24390 216.2841 85.31946 216.7662 76.82281 217.2483 68.48151 217.7304 59.93561 218.2125 50.74524 218.6946 43.05981 219.1768 37.18567 219.6589 32.74725 220.1410 28.67676 220.6231 25.23694 221.1052 21.66266 221.5873 17.38989 222.0695 11.83948 222.5516 7.375793 223.0337 4.388123 223.5158 2.359436 223.9979 0.1245120 224.4800 3.276001 224.9622 6.496277 225.4443 9.643433 225.9264 13.23102 226.4085 15.39508 226.8906 15.43152 227.3727 14.32629 227.8549 14.57220 228.3370 17.17505 228.8191 19.46741 229.3012 20.20685 229.7833 18.50488 230.2654 17.61963 230.7476 18.01477 231.2297 19.04993 231.7118 19.25476 232.1939 18.26099 232.6760 17.03253 233.1581 15.99377 233.6402 15.45117 234.1224 14.26538 234.6045 12.18799 235.0866 9.551514 235.5687 7.135498 236.0508 5.296204 236.5329 3.102234 237.0151 0.2059330 237.4972 3.527527 237.9793 7.599243 238.4614 12.51514 238.9435 17.56824 239.4256 21.31714 239.9078 22.85645 240.3899 24.47852 240.8720 26.85693 241.3541 29.91156 241.8362 34.11597 242.3183 40.24097 242.8005 47.16193 243.2826 52.79144 243.7647 55.76819 244.2468 59.63220 244.7289 65.71466 245.2110 74.66199 245.6932 83.17944 246.1753 91.07086 246.6574 98.65735 247.1395 106.4756 247.6216 114.5792 248.1037 122.6326 248.5859 130.3029 249.0680 137.1633 249.5501 145.6650 250.0322 156.6974 250.5143 168.6570 250.9964 179.2438 251.4786 187.4120 251.9607 196.1639 252.4428 206.6335 252.9249 219.0206 253.4070 230.5005 253.8891 240.3805 254.3713 250.0070 254.8534 261.1064 255.3355 274.2531 255.8176 287.5408 256.2997 300.7784 256.7818 313.8746 257.2639 326.4325 257.7461 338.0179 258.2282 349.6068 258.7103 362.0493 259.1924 375.5101 259.6745 389.7313 260.1566 404.5189 260.6388 420.0385 261.1209 435.4678 261.6030 450.7692 262.0851 466.2457 262.5672 482.0375 263.0493 498.4666 263.5315 514.7689 264.0136 530.7053 264.4957 546.3038 264.9778 562.5638 265.4599 579.5228 265.9420 596.8839 266.4242 614.1150 266.9063 631.2375 267.3884 648.7458 267.8705 666.8101 268.3526 685.3040 268.8347 703.9334 269.3169 722.4374 269.7990 741.2662 270.2811 761.1676 270.7632 782.3868 271.2453 802.8765 271.7274 822.4913 272.2096 841.1491 272.6917 859.2297 273.1738 876.6522 273.6559 894.3148 274.1380 913.1310 274.6201 933.6750 275.1023 952.7141 275.5844 969.7950 276.0665 985.3612 276.5486 1001.253 277.0307 1017.709 277.5128 1033.287 277.9950 1047.200 278.4771 1059.393 278.9592 1070.860 279.4413 1081.926 279.9234 1092.074 280.4055 1100.427 280.8877 1107.100 281.3698 1111.620 281.8519 1113.808 282.3340 1113.595 282.8161 1110.620 283.2982 1104.810 283.7804 1096.351 284.2625 1085.768 284.7446 1073.117 285.2267 1058.233 285.7088 1040.684 286.1909 1020.540 286.6731 999.1371 287.1552 976.6219 287.6373 952.6593 288.1194 926.2216 288.6015 897.3318 289.0836 869.1556 289.5658 843.7480 290.0479 819.8419 290.5300 791.8290 291.0121 759.5833 291.4942 726.7663 291.9763 696.9889 292.4585 670.1799 292.9406 644.0388 293.4227 618.3867 293.9048 592.9718 294.3869 567.3092 294.8690 541.3015 295.3512 516.0581 295.8333 491.8780 296.3154 468.9573 296.7975 447.0876 297.2796 426.7597 297.7617 407.1307 298.2439 386.5362 298.7260 365.3750 299.2081 345.2307 299.6902 327.6613 300.1723 312.0540 300.6544 296.0530 301.1366 279.1793 301.6187 262.7338 302.1008 248.8497 302.5829 237.0534 303.0650 224.9855 303.5471 210.2263 304.0293 194.8683 304.5114 182.4108 304.9935 173.4428 305.4756 165.2485 305.9577 154.8008 306.4398 143.0703 306.9220 132.2001 307.4041 123.4023 307.8862 115.7802 308.3683 108.0441 308.8504 100.1773 309.3326 92.91901 309.8147 87.27795 310.2968 82.62561 310.7789 77.94098 311.2610 73.16559 311.7431 68.02332 312.2252 61.85205 312.7073 54.78278 313.1895 48.45355 313.6716 44.26404 314.1537 41.10797 314.6358 37.90363 315.1179 33.96631 315.6000 30.28778 316.0822 27.57910 316.5643 25.63629 317.0464 23.61407 317.5285 20.88165 318.0106 18.08527 318.4927 15.69470 318.9749 13.84833 319.4570 12.26038 319.9391 10.88562 320.4212 9.693237 320.9033 8.565186 321.3854 7.568298 321.8676 6.539368 322.3497 5.331116 322.8318 3.758362 323.3139 2.497742 323.7960 1.980133 324.2781 1.798920 324.7603 1.346466 325.2424 0.2636110 325.7245 0.8511350 326.2066 1.827545 326.6887 2.636261 327.1708 3.391876 327.6530 4.562531 328.1351 5.455353 328.6172 5.459534 329.0993 3.533569 329.5814 1.825287 330.0635 0.5607910 330.5457 0.2647090 331.0278 0.7243960 331.5099 0.3757930 331.9920 1.5747000E-02 332.4741 0.2035220 332.9562 1.492798 333.4384 2.367981 333.9205 2.645294 334.4026 2.432953 334.8847 2.040802 335.3668 1.065643 335.8489 0.4866330 336.3311 0.9602970 336.8132 3.216797 337.2953 4.267792 337.7774 3.512604 338.2595 2.013214 338.7416 2.024048 339.2238 4.222778 339.7059 5.872070 340.1880 5.595032 340.6701 3.283783 341.1522 2.536804 341.6343 3.785980 342.1165 5.648315 342.5986 6.556763 343.0807 6.455414 343.5628 5.944763 344.0449 5.062653 344.5270 3.915833 345.0092 2.762482 345.4913 1.541931 345.9734 0.6316830 346.4555 0.5421450 346.9376 1.165222 347.4197 1.521606 347.9019 1.444122 348.3840 0.9927370 348.8661 2.1060000E-03 349.3482 1.481995 349.8303 2.683441 350.3124 3.041412 350.7946 2.775330 351.2767 2.498352 351.7588 2.315765 352.2409 1.963379 352.7230 0.9379880 353.2051 0.5411990 353.6873 1.832214 354.1694 2.466522 354.6515 2.811707 355.1336 3.411438 355.6157 4.289398 356.0978 5.032715 356.5800 5.211304 357.0621 5.073151 357.5442 4.982208 358.0263 5.044708 358.5084 5.220917 358.9905 5.312256 359.4727 5.416626 359.9548 6.053802 360.4369 8.448120 360.9190 11.02451 361.4011 12.23679 361.8832 10.67990 362.3654 9.763855 362.8475 11.56570 363.3296 15.19830 363.8117 18.62521 364.2938 21.30820 364.7759 23.31989 365.2581 24.47873 365.7402 24.43613 366.2223 24.61853 366.7044 25.44992 367.1865 26.83832 367.6686 28.49640 368.1508 30.38541 368.6329 32.30380 369.1150 34.21359 369.5971 36.15744 370.0792 38.25238 370.5613 40.71094 371.0435 43.04315 371.5256 45.00421 372.0077 46.25745 372.4898 47.88318 372.9719 49.88733 373.4540 52.17252 373.9361 54.71634 374.4182 57.84320 374.9004 60.64417 375.3825 62.72238 375.8646 63.96387 376.3467 65.02875 376.8288 65.82809 377.3109 66.50311 377.7931 67.18671 378.2752 67.79959 378.7573 68.66721 379.2394 69.97522 379.7215 71.65561 380.2036 73.28464 380.6858 74.89108 381.1679 76.19519 381.6500 76.88379 382.1321 76.99484 382.6142 76.87430 383.0963 76.48291 383.5785 75.94638 384.0606 75.55780 384.5427 75.32544 385.0248 75.05786 385.5069 74.78613 385.9890 74.37790 386.4712 73.41367 386.9533 71.88226 387.4354 70.39700 387.9175 69.65717 388.3996 69.45657 388.8817 69.36398 389.3639 69.16418 389.8460 68.94824 390.3281 68.78171 390.8102 68.71274 391.2923 68.84238 391.7744 69.19687 392.2566 69.78836 392.7387 70.68765 393.2208 72.27151 393.7029 73.58652 394.1850 73.94565 394.6671 73.70798 395.1493 73.71436 395.6314 74.52567 396.1135 75.43851 396.5956 76.12717 397.0777 76.55228 397.5598 76.92804 398.0420 76.82230 398.5241 76.81897 399.0062 77.62860 399.4883 80.32205 399.9704 82.87329 400.4525 84.68347 400.9347 85.77402 401.4168 87.22324 401.8989 89.48047 402.3810 91.67139 402.8631 93.28177 403.3452 94.18500 403.8274 94.73776 404.3095 95.04611 404.7916 95.03290 405.2737 94.35809 405.7558 92.76260 406.2379 91.10144 406.7201 89.78964 407.2022 88.83835 407.6843 87.03329 408.1664 84.32413 408.6485 81.15094 409.1306 78.03613 409.6128 74.96603 410.0949 71.58090 410.5770 67.79111 411.0591 63.71191 411.5412 59.39737 412.0233 54.79205 412.5055 50.56577 412.9876 47.48560 413.4697 45.13623 413.9518 42.50201 414.4339 39.49902 414.9160 36.11124 415.3982 31.82358 415.8803 27.14468 416.3624 23.13876 416.8445 21.03546 417.3266 19.39166 417.8087 16.54486 418.2909 12.59497 418.7730 8.942688 419.2551 6.815063 419.7372 5.247559 420.2193 3.292389 420.7014 0.2619020 421.1836 2.444672 421.6657 4.258423 422.1478 5.303558 422.6299 5.903534 423.1120 5.265564 423.5941 4.933899 424.0763 5.839935 424.5584 8.514130 425.0405 10.41144 425.5226 10.71765 426.0047 10.36850 426.4868 10.27295 426.9690 10.87903 427.4511 11.13278 427.9332 10.62564 428.4153 9.584656 428.8974 9.375885 429.3795 10.57953 429.8617 11.70529 430.3438 11.94315 430.8259 11.09052 431.3080 10.11401 431.7901 8.934875 432.2722 7.756073 432.7544 6.925934 433.2365 6.493988 433.7186 5.936676 434.2007 5.174103 434.6828 4.139557 435.1649 2.437439 435.6470 3.6865000E-02 436.1292 2.457428 436.6113 4.391876 437.0934 5.997314 437.5755 7.999084 438.0576 10.53265 438.5397 13.44171 439.0219 16.90820 439.5040 20.67303 439.9861 23.89517 440.4682 25.19897 440.9503 26.38583 441.4324 29.55289 441.9146 34.76028 442.3967 39.86722 442.8788 43.09836 443.3609 45.82608 443.8430 49.38165 444.3251 54.75378 444.8073 60.24234 445.2894 65.19485 445.7715 69.81079 446.2536 74.60626 446.7357 79.45114 447.2178 84.73022 447.7000 90.59647 448.1821 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475.1806 943.2542 475.6627 941.6133 476.1448 935.5747 476.6270 925.3795 477.1091 913.0468 477.5912 899.0260 478.0733 883.4617 478.5554 866.2734 479.0375 847.4550 479.5197 828.0527 480.0018 809.0375 480.4839 789.6115 480.9660 768.5107 481.4481 745.1107 481.9302 721.5832 482.4124 698.5319 482.8945 676.4163 483.3766 655.8783 483.8587 637.6279 484.3408 620.3480 484.8229 602.8696 485.3051 585.4556 485.7872 570.8139 486.2693 560.4585 486.7514 552.0432 487.2335 544.2935 487.7156 535.9929 488.1978 530.8185 488.6799 529.1944 489.1620 530.4870 489.6441 533.6639 490.1262 538.0714 490.6083 546.2233 491.0905 559.3581 491.5726 576.4497 492.0547 592.9539 492.5368 608.3670 493.0189 625.3735 493.5010 645.5084 493.9832 668.4826 494.4653 694.3438 494.9474 723.0806 495.4295 754.1780 495.9116 787.3206 496.3937 822.5219 496.8758 858.5811 497.3579 894.1457 497.8401 931.9670 498.3222 976.0544 498.8043 1025.505 499.2864 1077.572 499.7685 1130.506 500.2506 1185.668 500.7328 1243.393 501.2149 1303.431 501.6970 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