#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:22 +0300 (Thu, 26 Apr 2018) $ #$Revision: 473 $ #$URL: svn://172.16.1.111/rod/cif/2/30/00/2300002.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_2300002 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 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 R060054.rod _rod_data_source.block 3500000 _rod_database.code 2300002 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 123.0269 0.0000000E+00 123.5090 1.079895 123.9911 2.027283 124.4732 3.021301 124.9554 2.901978 125.4375 1.097473 125.9196 0.2162480 126.4017 0.9331670 126.8838 0.8596190 127.3659 0.2439580 127.8481 1.441345 128.3302 2.821533 128.8123 4.217224 129.2944 5.410034 129.7765 6.298523 130.2586 7.143799 130.7408 8.599060 131.2229 10.79614 131.7050 12.26355 132.1871 11.49384 132.6692 9.258118 133.1513 8.504272 133.6335 10.50690 134.1156 14.03027 134.5977 17.73669 135.0798 21.61816 135.5619 25.46100 136.0440 28.89325 136.5262 31.80188 137.0083 35.18207 137.4904 39.26331 137.9725 43.93243 138.4546 49.48065 138.9367 55.99188 139.4189 62.63739 139.9010 67.63361 140.3831 69.35199 140.8652 72.26355 141.3473 77.19037 141.8294 83.32703 142.3116 89.90137 142.7937 96.57532 143.2758 103.3534 143.7579 110.5092 144.2400 118.5638 144.7221 126.4091 145.2043 133.6761 145.6864 140.6592 146.1685 147.7221 146.6506 155.1141 147.1327 162.8631 147.6148 171.3956 148.0970 181.7902 148.5791 191.7829 149.0612 199.7869 149.5433 206.1980 150.0254 213.3527 150.5075 223.2421 150.9896 235.7219 151.4718 247.2102 151.9539 256.5391 152.4360 265.4908 152.9181 276.0142 153.4002 288.3361 153.8823 300.9457 154.3645 312.2827 154.8466 322.9456 155.3287 333.8890 155.8108 345.7321 156.2929 358.0796 156.7750 370.0020 157.2572 381.2050 157.7393 392.5233 158.2214 404.8031 158.7035 417.5749 159.1856 429.7685 159.6677 440.6668 160.1499 450.2902 160.6320 459.3893 161.1141 467.8760 161.5962 475.7947 162.0783 483.4426 162.5604 490.6512 163.0426 496.8612 163.5247 501.5054 164.0068 504.3886 164.4889 506.5891 164.9710 507.9199 165.4531 508.8364 165.9353 509.6974 166.4174 510.4381 166.8995 510.6654 167.3816 509.9366 167.8637 508.3137 168.3458 505.2448 168.8280 499.8298 169.3101 493.8252 169.7922 488.8619 170.2743 484.8656 170.7564 481.0701 171.2385 476.1515 171.7207 469.5441 172.2028 462.2255 172.6849 452.2886 173.1670 441.0078 173.6491 430.5226 174.1312 421.7445 174.6133 413.9669 175.0955 405.4836 175.5776 395.5939 176.0597 386.6857 176.5418 379.8304 177.0239 374.1401 177.5060 367.6458 177.9882 359.5946 178.4703 351.3735 178.9524 344.2920 179.4345 338.0178 179.9166 331.7374 180.3987 325.7957 180.8809 320.3564 181.3630 314.5538 181.8451 308.0128 182.3272 301.1962 182.8093 294.3447 183.2914 287.4944 183.7736 281.0534 184.2557 275.6625 184.7378 271.5055 185.2199 267.0325 185.7020 261.4504 186.1841 255.6647 186.6663 250.0389 187.1484 244.6693 187.6305 239.7289 188.1126 235.5341 188.5947 232.4366 189.0768 229.2249 189.5590 225.9658 190.0411 222.4353 190.5232 218.3456 191.0053 213.6368 191.4874 208.6008 191.9695 203.7033 192.4517 198.7882 192.9338 194.3884 193.4159 190.9716 193.8980 187.7686 194.3801 184.0275 194.8622 179.4698 195.3443 174.4687 195.8265 169.8795 196.3086 166.4462 196.7907 162.5389 197.2728 157.5624 197.7549 152.2995 198.2370 147.7843 198.7192 144.4805 199.2013 141.7923 199.6834 138.1115 200.1655 132.7272 200.6476 127.4355 201.1297 122.7542 201.6119 118.3123 202.0940 113.4518 202.5761 107.8189 203.0582 101.8263 203.5403 96.63245 204.0224 92.43695 204.5046 88.39105 204.9867 84.22565 205.4688 79.99933 205.9509 75.77216 206.4330 71.46460 206.9151 67.36548 207.3973 64.06946 207.8794 61.90723 208.3615 59.62683 208.8436 56.34076 209.3257 52.23126 209.8078 48.26703 210.2900 44.71948 210.7721 41.62762 211.2542 39.08954 211.7363 37.28638 212.2184 35.34119 212.7005 32.11005 213.1827 27.57819 213.6648 24.11169 214.1469 23.68970 214.6290 23.78711 215.1111 21.86115 215.5932 17.39575 216.0754 12.92206 216.5575 11.81671 217.0396 14.85498 217.5217 16.09491 218.0038 12.09070 218.4859 6.975403 218.9680 3.133301 219.4502 1.060913 219.9323 0.2062380 220.4144 2.097229 220.8965 5.183533 221.3786 6.919861 221.8607 5.783569 222.3429 4.072998 222.8250 2.997864 223.3071 2.880615 223.7892 3.580139 224.2713 5.012390 224.7534 7.606750 225.2356 9.925720 225.7177 12.21265 226.1998 14.04926 226.6819 14.97473 227.1640 14.95459 227.6461 14.48334 228.1283 14.36017 228.6104 14.99707 229.0925 15.17206 229.5746 14.67438 230.0567 13.95044 230.5388 13.20416 231.0210 12.52643 231.5031 12.00818 231.9852 11.75464 232.4673 11.81262 232.9494 12.15344 233.4315 13.29553 233.9137 14.38171 234.3958 14.79700 234.8779 14.39050 235.3600 13.31580 235.8421 11.70410 236.3242 9.032837 236.8064 7.103882 237.2885 6.442871 237.7706 6.167847 238.2527 5.549072 238.7348 4.432373 239.2169 3.074463 239.6991 1.762817 240.1812 0.3905030 240.6633 0.5500490 241.1454 6.3842997E-02 241.6275 0.4995120 242.1096 1.345337 242.5918 5.791748 243.0739 10.76172 243.5560 13.77612 244.0381 14.63330 244.5202 15.62305 245.0023 16.80640 245.4845 18.30151 245.9666 20.31934 246.4487 22.90613 246.9308 25.66772 247.4129 28.26416 247.8950 30.71985 248.3772 33.05945 248.8593 34.76123 249.3414 36.60718 249.8235 39.82251 250.3056 44.67432 250.7877 49.39539 251.2699 52.06604 251.7520 53.30322 252.2341 55.08118 252.7162 58.21484 253.1983 61.89709 253.6804 64.84668 254.1626 66.85693 254.6447 69.27551 255.1268 73.48621 255.6089 78.73315 256.0910 83.78638 256.5731 88.26331 257.0552 92.47656 257.5374 96.95447 258.0195 101.8132 258.5016 106.3656 258.9837 109.9342 259.4658 113.0675 259.9479 116.3422 260.4301 119.7969 260.9122 123.6088 261.3943 128.2321 261.8764 133.9320 262.3585 139.3113 262.8406 142.9111 263.3228 146.2198 263.8049 150.7734 264.2870 157.2257 264.7691 164.1938 265.2512 169.6112 265.7333 173.1097 266.2155 176.9674 266.6976 182.6975 267.1797 188.6698 267.6618 193.5997 268.1439 197.1353 268.6260 200.2013 269.1082 203.8160 269.5903 208.0087 270.0724 212.6721 270.5545 218.2836 271.0366 224.0350 271.5187 229.4615 272.0009 234.4883 272.4830 239.3202 272.9651 244.3218 273.4472 249.5984 273.9293 254.2362 274.4114 257.4489 274.8936 260.6532 275.3757 264.4924 275.8578 268.9004 276.3399 273.4473 276.8220 277.7966 277.3041 281.9702 277.7863 286.0144 278.2684 290.6935 278.7505 294.4250 279.2326 296.3307 279.7147 296.8917 280.1968 297.2576 280.6790 298.4299 281.1611 300.4115 281.6432 301.4359 282.1253 300.3708 282.6074 299.2279 283.0895 299.1346 283.5717 299.4878 284.0538 299.0145 284.5359 296.8574 285.0180 293.1426 285.5001 288.6553 285.9822 282.8643 286.4644 276.7162 286.9465 270.0514 287.4286 263.3339 287.9107 257.2380 288.3928 252.1674 288.8749 247.8906 289.3571 243.4153 289.8392 238.7571 290.3213 233.7494 290.8034 227.7590 291.2855 221.5720 291.7676 216.1670 292.2498 212.0466 292.7319 208.8599 293.2140 205.7465 293.6961 203.6219 294.1782 200.1121 294.6603 193.1757 295.1425 185.7950 295.6246 180.9590 296.1067 179.5286 296.5888 179.7271 297.0709 178.3848 297.5530 174.1520 298.0351 170.7820 298.5172 168.0295 298.9994 166.1539 299.4815 165.6508 299.9636 166.4584 300.4457 167.7343 300.9278 168.4933 301.4099 168.6666 301.8921 168.5074 302.3742 167.3522 302.8563 166.4971 303.3384 166.8038 303.8205 168.1317 304.3026 169.6144 304.7848 170.3323 305.2669 170.1051 305.7490 171.2224 306.2311 175.4132 306.7132 179.1315 307.1953 180.8500 307.6775 181.1283 308.1596 181.1975 308.6417 181.8162 309.1238 183.0475 309.6059 185.5883 310.0880 190.7043 310.5702 195.8208 311.0523 200.8627 311.5344 205.5260 312.0165 209.5066 312.4986 212.6495 312.9807 215.0009 313.4629 216.7336 313.9450 216.4036 314.4271 217.3524 314.9092 220.5334 315.3913 224.6810 315.8734 228.6052 316.3556 231.8938 316.8377 234.8519 317.3198 238.0471 317.8019 241.6735 318.2840 245.1641 318.7661 249.0098 319.2483 252.4033 319.7304 254.3564 320.2125 254.9614 320.6946 255.5032 321.1767 257.5383 321.6588 261.5255 322.1410 265.2794 322.6231 269.2551 323.1052 272.6573 323.5873 274.9741 324.0694 276.3578 324.5515 277.3042 325.0337 278.2417 325.5158 279.1688 325.9979 279.6797 326.4800 278.9958 326.9621 278.7397 327.4442 279.3699 327.9264 280.7059 328.4085 282.5433 328.8906 284.8219 329.3727 287.2814 329.8548 288.8331 330.3369 288.8898 330.8191 288.6816 331.3012 287.8398 331.7833 287.0248 332.2654 287.0562 332.7475 288.2002 333.2296 289.8054 333.7118 290.7421 334.1939 291.2799 334.6760 290.4607 335.1581 286.4346 335.6402 282.5822 336.1223 281.9127 336.6045 284.4070 337.0866 287.1327 337.5687 286.5621 338.0508 281.7858 338.5329 278.0284 339.0150 273.8942 339.4972 272.0348 339.9793 276.5856 340.4614 284.6787 340.9435 289.0920 341.4256 283.5116 341.9077 269.0294 342.3898 259.1960 342.8719 257.8191 343.3541 257.0525 343.8362 255.5142 344.3183 253.5200 344.8004 251.8595 345.2825 250.9856 345.7646 250.1656 346.2468 247.2836 346.7289 240.6963 347.2110 235.0913 347.6931 231.2479 348.1752 228.3453 348.6573 226.1017 349.1395 224.3070 349.6216 222.2504 350.1037 218.5868 350.5858 212.5474 351.0679 207.9923 351.5500 206.7754 352.0322 205.7197 352.5143 203.3617 352.9964 199.7753 353.4785 195.8080 353.9606 192.0836 354.4427 188.6071 354.9249 185.2775 355.4070 182.5779 355.8891 179.3927 356.3712 174.6169 356.8533 169.2777 357.3354 165.1766 357.8176 163.5612 358.2997 163.1177 358.7818 160.4086 359.2639 154.2611 359.7460 148.7399 360.2281 145.4912 360.7103 143.1149 361.1924 140.2327 361.6745 136.4825 362.1566 132.9907 362.6387 131.5795 363.1208 132.4926 363.6030 132.2874 364.0851 129.8245 364.5672 126.3060 365.0493 122.2759 365.5314 117.8943 366.0135 113.5684 366.4957 109.5999 366.9778 106.0400 367.4599 102.7847 367.9420 99.33057 368.4241 97.07751 368.9063 97.61804 369.3884 99.63989 369.8705 100.9152 370.3526 100.4039 370.8347 98.98291 371.3168 97.89990 371.7990 97.22888 372.2811 96.39734 372.7632 95.12659 373.2453 93.60828 373.7274 91.99609 374.2095 90.19592 374.6917 88.43933 375.1738 87.20850 375.6559 86.29932 376.1380 84.52563 376.6201 81.00488 377.1022 77.45813 377.5844 76.18970 378.0665 76.89575 378.5486 76.72278 379.0307 73.96936 379.5128 70.01990 379.9949 66.83972 380.4771 64.56653 380.9592 62.86047 381.4413 61.47620 381.9234 60.52063 382.4055 60.25598 382.8876 61.78003 383.3698 63.00256 383.8519 62.51062 384.3340 60.52625 384.8161 57.69507 385.2982 53.96143 385.7803 50.04187 386.2624 47.79846 386.7445 47.65051 387.2267 47.42053 387.7088 46.42358 388.1909 45.04956 388.6730 43.71069 389.1551 42.48376 389.6372 41.61047 390.1194 41.48706 390.6015 42.31152 391.0836 42.38550 391.5657 41.00024 392.0478 39.49146 392.5299 38.69824 393.0121 38.51343 393.4942 38.31409 393.9763 37.63599 394.4584 36.69421 394.9405 36.65039 395.4226 37.30591 395.9048 39.01843 396.3869 43.27686 396.8690 48.05420 397.3511 50.68848 397.8332 50.39954 398.3153 48.81616 398.7975 48.41052 399.2796 49.61438 399.7617 50.96472 400.2438 52.52051 400.7259 54.15552 401.2080 56.29089 401.6902 58.54358 402.1723 59.73022 402.6544 58.72888 403.1365 55.79041 403.6186 54.03882 404.1007 54.60413 404.5829 55.08899 405.0650 55.10864 405.5471 54.80591 406.0292 54.42053 406.5113 54.04285 406.9934 53.47632 407.4756 52.38733 407.9577 50.78540 408.4398 48.59167 408.9219 45.45605 409.4040 41.98340 409.8861 38.54968 410.3683 35.09998 410.8504 31.23303 411.3325 26.03296 411.8146 19.88757 412.2967 16.20593 412.7788 16.50476 413.2610 16.68628 413.7431 14.76147 414.2252 11.69788 414.7073 8.779785 415.1894 6.408081 415.6715 4.376709 416.1537 2.460571 416.6358 0.6657710 417.1179 1.120117 417.6000 2.952515 418.0821 4.782715 418.5642 6.597900 419.0464 8.396484 419.5285 10.14636 420.0106 12.29565 420.4927 14.31616 420.9748 14.82312 421.4569 13.45801 421.9391 11.67517 422.4212 10.10205 422.9033 8.974121 423.3854 9.055786 423.8675 11.35645 424.3496 14.00537 424.8318 15.92676 425.3139 17.16272 425.7960 17.76416 426.2781 17.65039 426.7602 17.09644 427.2423 16.60730 427.7245 16.22876 428.2066 15.76477 428.6887 14.88330 429.1708 14.07495 429.6529 14.08459 430.1350 14.89209 430.6172 15.52002 431.0992 15.03479 431.5814 13.41541 432.0635 12.42590 432.5456 12.77747 433.0277 12.83044 433.5098 12.00269 433.9919 10.55054 434.4741 8.838257 434.9562 7.018555 435.4383 5.209106 435.9204 3.649292 436.4025 2.371338 436.8846 1.294678 437.3668 0.8488770 437.8489 0.2238770 438.3310 1.148804 438.8131 3.203491 439.2952 5.439087 439.7773 7.375488 440.2595 9.108154 440.7416 11.75427 441.2237 16.76746 441.7058 20.50232 442.1879 20.49719 442.6700 19.52808 443.1522 21.07568 443.6343 26.34229 444.1164 32.62378 444.5985 36.13000 445.0806 36.54419 445.5627 38.18945 446.0449 42.26831 446.5270 47.14307 447.0091 51.93066 447.4912 56.58923 447.9733 61.09656 448.4554 65.00574 448.9376 68.94775 449.4197 74.23059 449.9018 81.01123 450.3839 87.92773 450.8660 93.95105 451.3481 99.94812 451.8303 107.5580 452.3124 117.5457 452.7945 127.1061 453.2766 134.5303 453.7587 140.5223 454.2408 146.1873 454.7230 151.6058 455.2051 157.9403 455.6872 166.7776 456.1693 178.3494 456.6514 188.6591 457.1335 196.3146 457.6157 204.0110 458.0978 212.9761 458.5799 223.2129 459.0620 234.6764 459.5441 247.4218 460.0262 260.8379 460.5084 273.1879 460.9905 284.1627 461.4726 294.4012 461.9547 302.8125 462.4368 311.3058 462.9189 321.1936 463.4011 332.5703 463.8832 344.9089 464.3653 357.9271 464.8474 371.5372 465.3295 384.2601 465.8116 395.1591 466.2938 406.3728 466.7759 418.4282 467.2580 430.8856 467.7401 443.5726 468.2222 456.3168 468.7043 468.5476 469.1865 479.4235 469.6686 488.8768 470.1507 497.5405 470.6328 504.8291 471.1149 512.0393 471.5970 521.0385 472.0792 530.6169 472.5613 537.6311 473.0434 540.0277 473.5255 539.7800 474.0076 539.8074 474.4897 540.1340 474.9719 539.5159 475.4540 537.6477 475.9361 534.2587 476.4182 529.2725 476.9003 522.6941 477.3824 514.6624 477.8645 504.3103 478.3466 492.8757 478.8288 482.6721 479.3109 473.9324 479.7930 464.3541 480.2751 451.7190 480.7572 436.6296 481.2393 423.3938 481.7215 413.0580 482.2036 402.8969 482.6857 391.8246 483.1678 380.6805 483.6499 370.3799 484.1320 361.2784 484.6142 353.3302 485.0963 346.4396 485.5784 340.5845 486.0605 335.9216 486.5426 332.3354 487.0247 329.9453 487.5069 328.6094 487.9890 328.4402 488.4711 329.9042 488.9532 333.3433 489.4353 338.0769 489.9174 342.1693 490.3996 344.6848 490.8817 349.3982 491.3638 359.2657 491.8459 369.8044 492.3280 377.7117 492.8102 383.7078 493.2923 391.7124 493.7744 405.0475 494.2565 421.6776 494.7386 437.1832 495.2207 451.2677 495.7029 465.6460 496.1850 481.0911 496.6671 497.4647 497.1492 514.4637 497.6313 531.9806 498.1134 550.2500 498.5956 569.1965 499.0777 588.9976 499.5598 610.0464 500.0419 632.3990 500.5240 655.6211 501.0061 679.0801 501.4883 702.9110 501.9704 728.8376 502.4525 758.5259 502.9346 787.8646 503.4167 815.1056 503.8988 841.3245 504.3810 867.7778 504.8631 894.9283 505.3452 922.6982 505.8273 951.2274 506.3094 980.8521 506.7915 1009.177 507.2737 1038.695 507.7558 1064.364 508.2379 1084.419 508.7200 1099.502 509.2021 1110.838 509.6842 1119.034 510.1664 1123.590 510.6485 1123.765 511.1306 1119.576 511.6127 1111.062 512.0948 1098.888 512.5769 1081.121 513.0590 1055.933 513.5411 1024.443 514.0233 990.6138 514.5054 956.8372 514.9875 921.3191 515.4696 881.3170 515.9517 837.1287 516.4338 792.5219 516.9160 748.7018 517.3981 706.0598 517.8802 664.6443 518.3623 624.5369 518.8444 585.6368 519.3265 547.7728 519.8087 511.2750 520.2908 475.5637 520.7729 441.1354 521.2550 410.0082 521.7371 383.7656 522.2192 361.3373 522.7014 338.4611 523.1835 313.0289 523.6656 290.0532 524.1477 270.3097 524.6298 252.6294 525.1119 236.2401 525.5941 220.8405 526.0762 206.5206 526.5583 193.3291 527.0404 181.1736 527.5225 169.0892 528.0046 156.2789 528.4868 145.0848 528.9689 137.2831 529.4510 130.7303 529.9331 123.2930 530.4152 114.5842 530.8973 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