#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:09 +0300 (Thu, 26 Apr 2018) $ #$Revision: 453 $ #$URL: svn://172.16.1.111/rod/cif/2/30/00/2300000.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_2300000 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 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 R050253.rod _rod_data_source.block 3500000 _rod_database.code 2300000 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 147.9668 0.0000000E+00 148.4490 12.14868 148.9311 2.109741 149.4132 2.907349 149.8953 5.690918 150.3774 23.96167 150.8595 46.22351 151.3417 69.81372 151.8238 94.70398 152.3059 121.0710 152.7880 148.2632 153.2701 176.4470 153.7522 208.6787 154.2344 243.6956 154.7165 283.9056 155.1986 330.4601 155.6807 382.7378 156.1628 439.5675 156.6449 499.8700 157.1271 563.7832 157.6092 630.3733 158.0913 703.2866 158.5734 775.7628 159.0555 848.2194 159.5376 918.4719 160.0198 980.5557 160.5019 1028.821 160.9840 1062.383 161.4661 1075.793 161.9482 1067.952 162.4303 1042.135 162.9125 996.5309 163.3946 931.1899 163.8767 857.3333 164.3588 786.7617 164.8409 719.0344 165.3230 660.3779 165.8052 611.3398 166.2873 572.7218 166.7694 546.9717 167.2515 535.0891 167.7336 534.6500 168.2157 545.2200 168.6979 565.5500 169.1800 587.0972 169.6621 608.3992 170.1442 628.2935 170.6263 641.6504 171.1084 644.7266 171.5906 643.6304 172.0727 642.6238 172.5548 641.9385 173.0369 642.5857 173.5190 644.5872 174.0011 647.7739 174.4833 655.3997 174.9654 669.5082 175.4475 687.6398 175.9296 709.3735 176.4117 734.4216 176.8938 762.1172 177.3760 792.1072 177.8581 825.2944 178.3402 858.2659 178.8223 890.9844 179.3044 923.3496 179.7865 955.4192 180.2687 987.1631 180.7508 1018.087 181.2329 1047.600 181.7150 1078.588 182.1971 1104.634 182.6792 1127.951 183.1614 1148.533 183.6435 1164.420 184.1256 1174.683 184.6077 1179.354 185.0898 1177.420 185.5719 1169.420 186.0541 1151.505 186.5362 1120.144 187.0183 1078.813 187.5004 1032.112 187.9825 981.6440 188.4646 928.6455 188.9468 873.8611 189.4289 814.2598 189.9110 757.5967 190.3931 707.3179 190.8752 662.5326 191.3573 620.1615 191.8395 578.7543 192.3216 540.1943 192.8037 508.1545 193.2858 482.8934 193.7679 461.2662 194.2500 442.0906 194.7322 425.6427 195.2143 412.0187 195.6964 401.4933 196.1785 394.0750 196.6606 388.4900 197.1427 384.4645 197.6249 383.3713 198.1070 387.5167 198.5891 396.7283 199.0712 405.6346 199.5533 410.9194 200.0354 416.7058 200.5176 426.1193 200.9997 439.5707 201.4818 456.2122 201.9639 475.3392 202.4460 497.0452 202.9281 520.6759 203.4103 545.6730 203.8924 572.8335 204.3745 603.3981 204.8566 637.7478 205.3387 673.4946 205.8208 709.6874 206.3030 747.7437 206.7851 778.1443 207.2672 805.8655 207.7493 823.1410 208.2314 824.0760 208.7135 807.1749 209.1957 774.8385 209.6778 729.9454 210.1599 667.3129 210.6420 600.8182 211.1241 526.6458 211.6062 452.4280 212.0884 382.8265 212.5705 319.8530 213.0526 263.3528 213.5347 212.9677 214.0168 170.3857 214.4989 132.9517 214.9811 100.5880 215.4632 72.78760 215.9453 49.46057 216.4274 30.46448 216.9095 15.20374 217.3916 2.632568 217.8737 6.091797 218.3559 13.63367 218.8380 19.61694 219.3201 24.70386 219.8022 29.88977 220.2843 35.50610 220.7664 40.64270 221.2486 43.47961 221.7307 43.35181 222.2128 42.99072 222.6949 42.58740 223.1770 42.21179 223.6591 42.15356 224.1413 42.61426 224.6234 42.84338 225.1055 41.26697 225.5876 37.75195 226.0697 34.30603 226.5518 31.36328 227.0340 28.83118 227.5161 26.68396 227.9982 25.07050 228.4803 23.42615 228.9624 21.16302 229.4445 18.37579 229.9267 14.70630 230.4088 9.400757 230.8909 3.110474 231.3730 2.620178 231.8551 7.471924 232.3372 11.75366 232.8194 15.60590 233.3015 19.10175 233.7836 22.75397 234.2657 26.76239 234.7478 31.12415 235.2299 35.88580 235.7121 41.29620 236.1942 46.76880 236.6763 51.86377 237.1584 56.65112 237.6405 61.39893 238.1227 65.84570 238.6048 70.23853 239.0869 76.04297 239.5690 84.26447 240.0511 92.68976 240.5332 100.0822 241.0154 106.6838 241.4975 113.0205 241.9796 119.1180 242.4617 125.1243 242.9438 132.1560 243.4259 140.6758 243.9081 149.7976 244.3902 159.3098 244.8723 169.0651 245.3544 178.7231 245.8365 187.8259 246.3186 196.5916 246.8008 207.0861 247.2829 220.4814 247.7650 234.3962 248.2471 248.4758 248.7292 262.5206 249.2113 276.7286 249.6935 291.7817 250.1756 306.8638 250.6577 316.2189 251.1398 315.4260 251.6219 313.4136 252.1040 313.1549 252.5862 312.6807 253.0683 308.8419 253.5504 299.6813 254.0325 286.1111 254.5146 272.6923 254.9967 257.7565 255.4789 245.1652 255.9610 234.8954 256.4431 227.4501 256.9252 223.6958 257.4073 224.1718 257.8894 228.0460 258.3716 232.2119 258.8537 236.6633 259.3358 241.4664 259.8179 245.4445 260.3000 250.1750 260.7821 257.8881 261.2643 269.6119 261.7464 283.9216 262.2285 297.1705 262.7106 306.8222 263.1927 318.5692 263.6748 332.7590 264.1570 349.0319 264.6391 366.8132 265.1212 385.9093 265.6033 406.7360 266.0854 429.8544 266.5675 455.9097 267.0497 483.6570 267.5318 513.8344 268.0139 545.2433 268.4960 576.8015 268.9781 608.1179 269.4602 639.4244 269.9424 671.2028 270.4245 704.3141 270.9066 735.5491 271.3887 763.8867 271.8708 790.9202 272.3529 818.4744 272.8351 846.7836 273.3172 873.7581 273.7993 896.5458 274.2814 913.5340 274.7635 932.8407 275.2456 954.0646 275.7278 977.4435 276.2099 1003.578 276.6920 1032.584 277.1741 1063.995 277.6562 1097.154 278.1383 1132.565 278.6205 1169.770 279.1026 1208.596 279.5847 1250.156 280.0668 1295.243 280.5489 1344.047 281.0310 1395.787 281.5132 1449.596 281.9953 1506.327 282.4774 1567.317 282.9595 1633.262 283.4416 1703.063 283.9237 1776.161 284.4059 1852.323 284.8880 1931.736 285.3701 2014.423 285.8522 2100.294 286.3343 2188.573 286.8164 2284.717 287.2986 2376.512 287.7807 2463.731 288.2628 2543.270 288.7449 2602.793 289.2270 2640.490 289.7091 2649.111 290.1913 2620.301 290.6734 2554.259 291.1555 2457.779 291.6376 2324.864 292.1197 2163.804 292.6018 1992.387 293.0840 1812.751 293.5661 1633.266 294.0482 1463.437 294.5303 1302.065 295.0124 1155.248 295.4945 1027.956 295.9767 917.8018 296.4588 820.5094 296.9409 735.9658 297.4230 662.3771 297.9051 598.6552 298.3872 543.6355 298.8694 494.6390 299.3515 451.8193 299.8336 414.2461 300.3157 380.2511 300.7978 349.4750 301.2799 322.4297 301.7621 300.6151 302.2442 282.9907 302.7263 266.9756 303.2084 251.6494 303.6905 237.7811 304.1726 226.1429 304.6548 216.8353 305.1369 209.8259 305.6190 205.9442 306.1011 204.1985 306.5832 202.5550 307.0653 200.2728 307.5475 198.8408 308.0296 199.9083 308.5117 203.3568 308.9938 207.1749 309.4759 211.1981 309.9580 214.4462 310.4402 215.5107 310.9223 213.9495 311.4044 211.7054 311.8865 209.9326 312.3686 208.4246 312.8507 206.4343 313.3329 203.4184 313.8150 200.4417 314.2971 198.5117 314.7792 197.5918 315.2613 197.6700 315.7434 198.7098 316.2256 200.7525 316.7077 204.0246 317.1898 208.8572 317.6719 214.2748 318.1540 219.2916 318.6361 224.1028 319.1183 229.5392 319.6004 235.7419 320.0825 242.5979 320.5646 250.1470 321.0467 258.4325 321.5288 267.6379 322.0110 277.8399 322.4931 289.1888 322.9752 302.0035 323.4573 315.8670 323.9394 331.1093 324.4215 349.0923 324.9037 369.7713 325.3858 390.8088 325.8679 412.5522 326.3500 432.9102 326.8321 449.3057 327.3142 462.6819 327.7964 469.8494 328.2785 469.2007 328.7606 460.5659 329.2427 442.2401 329.7248 410.8125 330.2069 372.3694 330.6891 334.6809 331.1712 297.5439 331.6533 263.1589 332.1354 232.1541 332.6175 204.7000 333.0996 181.7959 333.5818 164.3613 334.0639 149.4192 334.5460 133.3726 335.0281 116.6730 335.5102 102.9729 335.9923 94.18817 336.4745 88.59814 336.9566 84.41504 337.4387 81.70990 337.9208 78.61377 338.4029 73.32690 338.8850 66.53717 339.3671 60.50256 339.8492 54.92383 340.3314 50.62134 340.8135 48.82092 341.2956 49.26099 341.7777 49.76312 342.2598 49.37561 342.7419 48.28754 343.2241 46.95905 343.7062 45.10687 344.1883 43.63025 344.6704 42.99689 345.1525 43.07245 345.6346 43.61530 346.1168 44.67365 346.5989 45.87915 347.0810 46.78406 347.5631 47.47174 348.0452 47.53693 348.5273 47.25433 349.0095 46.13605 349.4916 43.20013 349.9737 38.25311 350.4558 32.75812 350.9379 27.94446 351.4200 23.82935 351.9022 20.10272 352.3843 16.63031 352.8664 13.65515 353.3485 11.43732 353.8306 9.934143 354.3127 8.957275 354.7949 8.604004 355.2770 8.581848 355.7591 7.643677 356.2412 4.460754 356.7233 2.157959 357.2054 2.944031 357.6876 5.273743 358.1697 5.992554 358.6518 3.799133 359.1339 0.1179810 359.6160 2.501526 360.0981 3.989136 360.5803 4.761963 361.0624 4.031494 361.5445 3.056458 362.0266 3.411804 362.5087 5.180420 362.9908 6.767883 363.4730 6.429016 363.9551 3.841736 364.4372 2.942017 364.9193 5.090271 365.4014 7.541687 365.8835 8.988342 366.3657 9.329529 366.8478 8.755127 367.3299 7.294250 367.8120 5.294739 368.2941 4.475647 368.7762 6.275879 369.2584 7.281677 369.7405 5.981201 370.2226 3.720093 370.7047 2.356873 371.1868 2.598633 371.6689 3.731689 372.1511 4.467590 372.6332 4.569824 373.1153 4.582275 373.5974 4.681335 374.0795 4.606506 374.5616 3.895935 375.0438 2.664612 375.5259 1.649048 376.0080 1.689209 376.4901 2.920288 376.9722 3.004700 377.4543 0.5095210 377.9365 1.674805 378.4186 2.824402 378.9007 3.002930 379.3828 2.112732 379.8649 5.7068001E-02 380.3470 2.332153 380.8292 2.238892 381.3113 2.498535 381.7934 6.368225 382.2755 8.804626 382.7576 10.23462 383.2397 10.76550 383.7219 10.53461 384.2040 10.04517 384.6861 9.807068 385.1682 9.672302 385.6503 10.41785 386.1324 13.02734 386.6146 15.68738 387.0967 17.39221 387.5788 18.49487 388.0609 20.10645 388.5430 23.18835 389.0251 27.34442 389.5073 30.61328 389.9894 32.31464 390.4715 34.34113 390.9536 37.45135 391.4357 41.09198 391.9178 44.57593 392.4000 47.60522 392.8821 50.83411 393.3642 55.56482 393.8463 62.12408 394.3284 67.47168 394.8105 69.46283 395.2927 71.36951 395.7748 75.82635 396.2569 82.66736 396.7390 89.50256 397.2211 94.94354 397.7032 99.12769 398.1854 102.6202 398.6675 105.7001 399.1496 107.4652 399.6317 106.5746 400.1138 104.0863 400.5959 101.6401 401.0781 99.29797 401.5602 97.61676 402.0423 97.21503 402.5244 98.07617 403.0065 99.88074 403.4886 102.6970 403.9708 106.2941 404.4529 110.4669 404.9350 115.4613 405.4171 119.7295 405.8992 122.5453 406.3813 124.1646 406.8635 125.6168 407.3456 127.3633 407.8277 126.9306 408.3098 121.3362 408.7919 110.6574 409.2740 99.53021 409.7562 86.68341 410.2383 74.76703 410.7204 65.64380 411.2025 59.05151 411.6846 53.55042 412.1667 48.40778 412.6489 43.73865 413.1310 39.96558 413.6131 37.27704 414.0952 34.95453 414.5773 33.15173 415.0594 31.54175 415.5416 29.71307 416.0237 27.57727 416.5058 25.44537 416.9879 23.79614 417.4700 22.91711 417.9521 20.80682 418.4343 16.74646 418.9164 12.45618 419.3985 8.112854 419.8806 4.126282 420.3627 1.301697 420.8448 0.1761470 421.3270 0.4588010 421.8091 0.9232180 422.2912 2.390686 422.7733 2.489990 423.2554 0.4181520 423.7375 3.804260 424.2197 5.293213 424.7018 4.469910 425.1839 2.774475 425.6660 1.734436 426.1481 1.383850 426.6302 2.005493 427.1124 5.210571 427.5945 7.591675 428.0766 7.429626 428.5587 5.643372 429.0408 4.033142 429.5229 3.584473 430.0051 3.861145 430.4872 3.806580 430.9693 3.197998 431.4514 2.991089 431.9335 4.366821 432.4156 5.676575 432.8978 5.374146 433.3799 3.286072 433.8620 1.181519 434.3441 0.6489260 434.8262 1.287415 435.3083 1.528992 435.7905 1.393982 436.2726 0.6715090 436.7547 1.145508 437.2368 3.699646 437.7189 6.169189 438.2010 8.047302 438.6832 10.08893 439.1653 13.55615 439.6474 18.00159 440.1295 21.49005 440.6116 22.99225 441.0938 23.34442 441.5759 23.86993 442.0580 24.28033 442.5401 25.84802 443.0222 30.05408 443.5043 35.04376 443.9865 38.46326 444.4686 40.04089 444.9507 41.31445 445.4328 43.58398 445.9149 46.85138 446.3970 50.05768 446.8792 53.01996 447.3613 56.12659 447.8434 58.98816 448.3255 62.20575 448.8076 66.97552 449.2897 73.79242 449.7719 81.57990 450.2540 88.29834 450.7361 92.93127 451.2182 98.80054 451.7003 106.1730 452.1824 114.3506 452.6646 123.2245 453.1467 132.6187 453.6288 142.2231 454.1109 151.9606 454.5930 161.6166 455.0751 170.1407 455.5573 176.8882 456.0394 183.5031 456.5215 189.8633 457.0036 196.5208 457.4857 203.9477 457.9678 212.2409 458.4500 221.4656 458.9321 231.3457 459.4142 241.8821 459.8963 255.0321 460.3784 272.5215 460.8605 290.3834 461.3427 306.2439 461.8248 320.7498 462.3069 335.5563 462.7890 351.6244 463.2711 367.9310 463.7532 382.6182 464.2354 395.8479 464.7175 410.0363 465.1996 425.9033 465.6817 443.4292 466.1638 462.1968 466.6459 481.9548 467.1281 504.2009 467.6102 529.4305 468.0923 557.3980 468.5744 588.1004 469.0565 621.6589 469.5386 655.8984 470.0208 688.5939 470.5029 720.6445 470.9850 758.1892 471.4671 801.5469 471.9492 849.1091 472.4313 901.7744 472.9135 958.0820 473.3956 1016.155 473.8777 1075.331 474.3598 1136.838 474.8419 1202.739 475.3240 1275.920 475.8062 1341.609 476.2883 1404.016 476.7704 1456.054 477.2525 1499.756 477.7346 1529.987 478.2167 1538.052 478.6989 1519.344 479.1810 1477.245 479.6631 1416.940 480.1452 1334.696 480.6273 1245.364 481.1094 1142.588 481.5916 1040.198 482.0737 943.6314 482.5558 854.9497 483.0379 777.3375 483.5200 713.5045 484.0021 662.0638 484.4843 618.4046 484.9664 582.1037 485.4485 553.8214 485.9306 535.0605 486.4127 524.7779 486.8948 521.9000 487.3770 526.7508 487.8591 537.1686 488.3412 552.7869 488.8233 572.9048 489.3054 596.4857 489.7875 623.3640 490.2697 651.5336 490.7518 679.2510 491.2339 706.4986 491.7160 734.1786 492.1981 762.5959 492.6802 790.7903 493.1624 816.5320 493.6445 841.8853 494.1266 870.4051 494.6087 903.5875 495.0908 940.6542 495.5729 980.6936 496.0551 1023.119 496.5372 1070.435 497.0193 1122.308 497.5014 1178.470 497.9835 1238.849 498.4656 1303.556 498.9478 1372.835 499.4299 1446.695 499.9120 1525.879 500.3941 1611.632 500.8762 1704.941 501.3583 1804.175 501.8405 1909.616 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72.50018 529.3211 67.35449 529.8032 62.11841 530.2853 57.56506 530.7675 54.94409 531.2496 53.57495 531.7317 51.40656 532.2138 47.25482 532.6959 41.92902 533.1780 37.54590 533.6602 33.92291 534.1423 31.69189 534.6244 32.37482 535.1065 33.03528 535.5886 31.73151 536.0707 28.76221 536.5529 25.42932 537.0350 22.36865 537.5171 19.58118 537.9992 17.52863 538.4813 16.52820 538.9634 15.55133 539.4456 13.77911 539.9277 12.16138 540.4098 11.72913 540.8919 12.48535 541.3740 13.36047 541.8561 14.53827 542.3383 15.15387 542.8204 13.41083 543.3025 9.488953 543.7846 6.283081 544.2667 5.348633 544.7488 5.836975 545.2310 5.813477 545.7131 5.165039 546.1952 4.470154 546.6773 3.023132 547.1594 2.071838 547.6415 3.298950 548.1237 6.195251 548.6058 8.649658 549.0879 9.218506 549.5700 8.081055 550.0521 5.777954 550.5342 0.7885130 551.0164 2.679382 551.4985 3.634583 551.9806 3.570435 552.4627 3.221924 552.9448 2.807190 553.4269 2.554443 553.9091 2.674622 554.3912 3.047791 554.8733 3.393188 555.3554 3.743103 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