#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:08:31 +0300 (Thu, 24 May 2018) $ #$Revision: 875 $ #$URL: svn://172.16.1.111/rod/cif/2/20/00/2200005.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_2200005 loop_ _publ_author_name 'Downs, Gordon W.' 'Yang, Betty N.' 'Thompson, Richard M.' 'Wenz, Michelle D.' 'Andrade, Marcelo B.' _publ_section_title ; Redetermination of durangite, NaAl(AsO~4~)F ; _journal_coeditor_code WM2690 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first 86 _journal_page_last 87 _journal_paper_doi 10.1107/S160053681204384X _journal_volume 68 _journal_year 2012 _chemical_compound_source R120118 _chemical_formula_iupac '(Na0.95 Li0.05) (Al0.91 Fe0.09) (As O4) (F0.73 O H0.27)' _chemical_formula_moiety 'Al0.91 As F0.73 Fe0.09 H0.27 Li0.05 Na0.95 O4.27' _chemical_formula_sum 'Al0.91 As F0.73 Fe0.09 H0.27 Li0.05 Na0.95 O4.27' _chemical_formula_weight 208.88 _chemical_name_common Durangite _chemical_name_systematic ; Sodium aluminium arsenate fluoride ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 115.447(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.5789(5) _cell_length_b 8.5071(6) _cell_length_c 7.0212(5) _cod_database_code 2236705 _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 R120118.rod _rod_data_source.block 3500000 _rod_database.code 2200005 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 2236705 COD http://www.crystallography.net/cod/2236705.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 190.2903 0.0000000E+00 190.7725 4.9727999E-02 191.2546 0.1592250 191.7367 0.8373570 192.2188 1.841110 192.7009 3.014633 193.1830 4.126526 193.6652 5.126755 194.1473 6.123901 194.6294 7.151901 195.1115 8.194748 195.5936 9.120056 196.0757 9.830246 196.5579 10.53348 197.0400 11.76202 197.5221 13.56953 198.0042 15.24626 198.4863 16.45828 198.9684 17.19534 199.4506 17.62592 199.9327 17.69250 200.4148 17.51910 200.8969 17.35063 201.3790 17.17656 201.8611 17.07666 202.3433 17.03177 202.8254 17.01581 203.3075 17.43030 203.7896 18.41940 204.2717 19.73312 204.7538 20.77356 205.2360 21.55820 205.7181 22.00674 206.2002 22.06793 206.6823 21.71457 207.1644 21.07370 207.6465 20.03119 208.1287 18.79712 208.6108 17.67459 209.0929 16.43726 209.5750 15.00500 210.0571 13.87485 210.5392 13.30133 211.0214 12.31754 211.5035 10.80200 211.9856 9.161835 212.4677 8.609528 212.9498 9.518127 213.4319 10.43353 213.9140 10.36023 214.3962 8.989777 214.8783 7.782135 215.3604 6.887360 215.8425 6.241150 216.3246 5.556061 216.8067 4.730347 217.2889 4.057098 217.7710 3.825439 218.2531 4.348541 218.7352 4.334381 219.2173 3.460480 219.6994 1.952179 220.1816 0.9185180 220.6637 0.4765930 221.1458 0.2799680 221.6279 0.1267090 222.1100 3.7537001E-02 222.5921 5.7799999E-02 223.0743 0.1677550 223.5564 0.2864380 224.0385 0.3271790 224.5206 0.1968990 225.0027 0.1467590 225.4848 0.3702090 225.9670 1.049805 226.4491 1.561798 226.9312 1.887543 227.4133 2.009827 227.8954 1.738312 228.3775 0.7228090 228.8597 0.1530760 229.3418 0.2278750 229.8239 1.080841 230.3060 1.824402 230.7881 1.669739 231.2702 0.8225710 231.7524 0.2750240 232.2345 0.1388550 232.7166 0.1787110 233.1987 0.3175960 233.6808 0.7331240 234.1629 0.8669740 234.6451 0.5962830 235.1272 1.4893000E-02 235.6093 0.5299990 236.0914 1.183807 236.5735 1.603027 237.0556 1.524780 237.5378 0.5210880 238.0199 6.4484000E-02 238.5020 0.5257260 238.9841 1.559021 239.4662 2.004028 239.9483 1.621735 240.4305 1.150970 240.9126 1.002625 241.3947 1.451599 241.8768 1.591980 242.3589 1.078522 242.8410 0.2461550 243.3232 0.3422550 243.8053 1.755615 244.2874 3.560699 244.7695 5.306946 245.2516 7.051575 245.7337 8.628540 246.2159 10.03851 246.6980 11.27310 247.1801 12.28986 247.6622 13.13321 248.1443 13.48026 248.6264 13.42239 249.1086 12.60214 249.5907 12.29865 250.0728 12.91183 250.5549 13.94739 251.0370 14.00226 251.5191 12.50656 252.0013 10.94574 252.4834 9.979492 252.9655 9.830872 253.4476 9.739105 253.9297 9.819489 254.4118 9.909882 254.8940 9.589447 255.3761 8.534393 255.8582 7.636749 256.3403 7.243469 256.8224 7.380188 257.3046 7.937866 257.7867 9.062531 258.2688 10.49014 258.7509 11.67215 259.2330 12.40457 259.7151 13.25247 260.1973 14.40955 260.6794 15.82651 261.1615 17.56473 261.6436 19.42374 262.1257 21.74664 262.6078 25.34378 263.0900 30.85120 263.5721 36.06445 264.0542 40.29993 264.5363 43.64612 265.0184 45.75626 265.5005 46.43137 265.9827 46.19064 266.4648 45.77176 266.9469 45.22528 267.4290 44.37338 267.9111 43.27377 268.3932 41.96555 268.8754 39.51346 269.3575 35.48688 269.8396 30.96982 270.3217 27.37814 270.8038 24.86929 271.2859 22.66959 271.7681 20.59097 272.2502 18.63837 272.7323 16.94910 273.2144 15.58899 273.6965 14.39481 274.1786 13.14203 274.6608 11.75189 275.1429 10.72156 275.6250 10.29163 276.1071 10.35980 276.5892 10.15546 277.0714 9.654144 277.5535 8.940063 278.0356 8.043854 278.5177 6.946686 278.9998 5.817780 279.4819 4.614105 279.9641 3.415070 280.4462 2.665283 280.9283 2.439636 281.4104 2.328217 281.8925 2.038727 282.3746 1.577301 282.8568 0.9740300 283.3389 0.1626890 283.8210 0.7422790 284.3031 1.331360 284.7852 1.554443 285.2673 1.753479 285.7495 2.294464 286.2316 3.096985 286.7137 3.435730 287.1958 3.195374 287.6779 2.555450 288.1600 1.705505 288.6422 0.6157840 289.1243 0.4681400 289.6064 1.308441 290.0885 1.941559 290.5706 2.502350 291.0527 2.910767 291.5349 3.438293 292.0170 4.686249 292.4991 6.585785 292.9812 8.483459 293.4633 9.915161 293.9454 11.02612 294.4276 12.17407 294.9097 13.30707 295.3918 14.73282 295.8739 16.98190 296.3560 19.91074 296.8381 22.95459 297.3203 25.58505 297.8024 28.15747 298.2845 31.42310 298.7666 35.42453 299.2487 40.00787 299.7308 45.40955 300.2130 51.39133 300.6951 57.16037 301.1772 61.77948 301.6593 66.29163 302.1414 72.25958 302.6235 79.61737 303.1057 87.93842 303.5878 96.83157 304.0699 106.3986 304.5520 116.6440 305.0341 127.5217 305.5162 139.0884 305.9984 151.4290 306.4805 164.4839 306.9626 178.6829 307.4447 194.3141 307.9268 211.1654 308.4089 228.7681 308.8911 247.1654 309.3732 266.0585 309.8553 284.9103 310.3374 303.8912 310.8195 324.0323 311.3016 345.4995 311.7838 368.2912 312.2659 392.6574 312.7480 418.5638 313.2301 445.9835 313.7122 474.5485 314.1943 504.9155 314.6765 537.8550 315.1586 573.2720 315.6407 611.5547 316.1228 653.1103 316.6049 697.5269 317.0870 746.4554 317.5692 800.2326 318.0513 858.6675 318.5334 921.2218 319.0155 988.3945 319.4976 1059.094 319.9797 1133.298 320.4619 1211.302 320.9440 1289.258 321.4261 1370.615 321.9082 1448.720 322.3903 1516.901 322.8724 1582.058 323.3546 1628.762 323.8367 1655.557 324.3188 1662.099 324.8009 1641.918 325.2830 1587.249 325.7651 1509.987 326.2473 1417.886 326.7294 1298.984 327.2115 1180.050 327.6936 1058.613 328.1757 938.0110 328.6578 829.1268 329.1400 732.3260 329.6221 646.8392 330.1042 571.7577 330.5863 509.0743 331.0684 453.2977 331.5505 405.8894 332.0327 365.3589 332.5148 329.0507 332.9969 297.2103 333.4790 269.1591 333.9611 244.3685 334.4432 223.0515 334.9254 204.1490 335.4075 188.5068 335.8896 174.7933 336.3717 161.1358 336.8538 147.1509 337.3359 134.3145 337.8180 123.1481 338.3001 113.7210 338.7823 105.5474 339.2644 98.87256 339.7465 93.14636 340.2286 88.19434 340.7107 84.33701 341.1928 79.49319 341.6750 72.86151 342.1571 65.14938 342.6392 59.65179 343.1213 56.58035 343.6034 54.13486 344.0855 50.94000 344.5677 47.14780 345.0498 44.06589 345.5319 41.85367 346.0140 40.20428 346.4961 38.89236 346.9782 37.93256 347.4604 36.88885 347.9425 35.33691 348.4246 33.48007 348.9067 32.03519 349.3888 31.01492 349.8709 30.49503 350.3531 30.79553 350.8352 31.78452 351.3173 32.87665 351.7994 33.89862 352.2815 34.66544 352.7636 34.75031 353.2458 34.18784 353.7279 33.87134 354.2100 34.69327 354.6921 36.20837 355.1742 37.66214 355.6563 38.77332 356.1385 39.83661 356.6206 41.05048 357.1027 42.43832 357.5848 44.06686 358.0669 46.01089 358.5490 48.21597 359.0312 50.65137 359.5133 53.41473 359.9954 56.24026 360.4775 58.92178 360.9596 61.57632 361.4417 64.39960 361.9239 67.23245 362.4060 70.47440 362.8881 74.34991 363.3702 78.90833 363.8523 83.97000 364.3344 89.59030 364.8166 95.64438 365.2987 102.0437 365.7808 108.6791 366.2629 115.5768 366.7450 122.5103 367.2271 129.4887 367.7093 137.4531 368.1914 147.1033 368.6735 157.3947 369.1556 167.7252 369.6377 177.0604 370.1198 187.4171 370.6020 199.4034 371.0841 212.5305 371.5662 225.1105 372.0483 236.9509 372.5304 248.2952 373.0125 259.5164 373.4947 271.4304 373.9768 280.6364 374.4589 287.0612 374.9410 290.9419 375.4231 292.8284 375.9052 293.2910 376.3874 290.2496 376.8695 282.8861 377.3516 271.1483 377.8337 257.1869 378.3158 240.5844 378.7979 222.5047 379.2801 203.8276 379.7622 184.3253 380.2443 165.7881 380.7264 148.2861 381.2085 131.9402 381.6906 116.7994 382.1728 102.9062 382.6549 90.34891 383.1370 79.64536 383.6191 70.45120 384.1012 61.79929 384.5833 53.40997 385.0655 45.79352 385.5476 39.86118 386.0297 35.31610 386.5118 31.42599 386.9939 27.95078 387.4760 24.82693 387.9582 22.01367 388.4403 19.49069 388.9224 17.07285 389.4045 14.54254 389.8866 12.07138 390.3687 9.881866 390.8509 8.068848 391.3330 6.586090 391.8151 5.618347 392.2972 5.023773 392.7793 4.200165 393.2614 2.309265 393.7436 0.4249270 394.2257 0.6330870 394.7078 0.3563230 395.1899 0.1347960 395.6720 0.5243230 396.1541 1.275299 396.6363 1.983521 397.1184 2.561249 397.6005 3.077820 398.0826 3.544708 398.5647 3.958527 399.0468 4.371948 399.5290 4.974396 400.0111 5.474731 400.4932 5.626495 400.9753 4.846375 401.4574 4.521912 401.9395 5.162292 402.4217 6.433197 402.9038 6.676025 403.3859 5.291748 403.8680 3.754852 404.3501 2.756836 404.8322 2.424286 405.3144 2.234985 405.7965 2.228638 406.2786 2.322968 406.7607 2.351624 407.2428 2.271118 407.7249 2.401917 408.2071 3.085846 408.6892 4.125336 409.1713 4.079956 409.6534 2.813324 410.1355 1.246796 410.6176 0.3143310 411.0998 0.1269230 411.5819 0.9479370 412.0640 2.460968 412.5461 4.186035 413.0282 5.387024 413.5103 6.109833 413.9925 6.666992 414.4746 7.011841 414.9567 7.390289 415.4388 8.325317 415.9209 9.940826 416.4030 11.43298 416.8852 11.95358 417.3673 11.94717 417.8494 12.14056 418.3315 13.08197 418.8136 14.10504 419.2957 14.56061 419.7779 14.59570 420.2600 15.20218 420.7421 17.23209 421.2242 19.77319 421.7063 22.12222 422.1884 24.13608 422.6706 26.07816 423.1527 27.99951 423.6348 29.91122 424.1169 31.84042 424.5990 33.83417 425.0811 35.82715 425.5633 37.77234 426.0454 39.64328 426.5275 41.62018 427.0096 43.80655 427.4917 46.02521 427.9738 48.18713 428.4560 50.50607 428.9381 52.29886 429.4202 53.49020 429.9023 54.07678 430.3844 54.33530 430.8665 54.69440 431.3487 53.47491 431.8308 49.08917 432.3129 41.32602 432.7950 35.32666 433.2771 31.44156 433.7592 28.59125 434.2414 25.29346 434.7235 21.62384 435.2056 18.46756 435.6877 16.12021 436.1698 14.46088 436.6519 13.28271 437.1341 12.58377 437.6162 12.21347 438.0983 12.40888 438.5804 12.77484 439.0625 12.38968 439.5446 10.76154 440.0268 9.535095 440.5089 10.58923 440.9910 13.12195 441.4731 15.46582 441.9552 16.70206 442.4373 17.65753 442.9195 18.85693 443.4016 20.31104 443.8837 21.76190 444.3658 22.97351 444.8479 24.20767 445.3300 25.64355 445.8122 27.18521 446.2943 29.11032 446.7764 31.65976 447.2585 34.63702 447.7406 37.54156 448.2227 40.12204 448.7049 42.84207 449.1870 45.74875 449.6691 48.70016 450.1512 52.61905 450.6333 57.97971 451.1154 63.69705 451.5976 68.59763 452.0797 72.16837 452.5618 76.64615 453.0439 82.57837 453.5260 89.46313 454.0081 96.13904 454.4903 102.5517 454.9724 109.3405 455.4545 117.2352 455.9366 125.9757 456.4187 134.2986 456.9008 142.0873 457.3830 149.4666 457.8651 156.6564 458.3472 163.5084 458.8293 169.1662 459.3114 173.4218 459.7935 176.1986 460.2757 177.3381 460.7578 176.9813 461.2399 175.7195 461.7220 173.7509 462.2041 171.0558 462.6862 167.3726 463.1684 162.3968 463.6505 157.7037 464.1326 153.9356 464.6147 151.0346 465.0968 148.8851 465.5789 148.2906 466.0611 147.6069 466.5432 145.6131 467.0253 142.6631 467.5074 141.9034 467.9895 147.9828 468.4716 152.8495 468.9538 152.1113 469.4359 141.1410 469.9180 134.8328 470.4001 134.4006 470.8822 137.7003 471.3643 141.6876 471.8465 146.3609 472.3286 151.6596 472.8107 157.4644 473.2928 163.8044 473.7749 171.6104 474.2570 180.9967 474.7392 191.0408 475.2213 200.8737 475.7034 210.6622 476.1855 221.4658 476.6676 233.3217 477.1497 246.5332 477.6319 261.3556 478.1140 277.7632 478.5961 295.4866 479.0782 314.1922 479.5603 334.2929 480.0424 356.2133 480.5246 380.0488 481.0067 405.6644 481.4888 433.2926 481.9709 462.4596 482.4530 492.6124 482.9352 523.4749 483.4173 555.7222 483.8994 589.2667 484.3815 624.5704 484.8636 661.9864 485.3457 702.6503 485.8279 744.1788 486.3100 784.9584 486.7921 825.2131 487.2742 869.7424 487.7563 920.1883 488.2384 973.7565 488.7206 1028.545 489.2027 1083.728 489.6848 1141.691 490.1669 1202.904 490.6490 1266.584 491.1311 1333.198 491.6133 1402.481 492.0954 1472.613 492.5775 1544.306 493.0596 1616.047 493.5417 1685.177 494.0238 1751.562 494.5060 1810.238 494.9881 1859.802 495.4702 1898.133 495.9523 1922.245 496.4344 1932.096 496.9165 1924.692 497.3987 1896.683 497.8808 1849.287 498.3629 1785.264 498.8450 1699.923 499.3271 1603.309 499.8092 1499.345 500.2914 1388.159 500.7735 1278.880 501.2556 1169.012 501.7377 1064.047 502.2198 967.2780 502.7019 878.6677 503.1841 796.8520 503.6662 722.0110 504.1483 653.4819 504.6304 591.2582 505.1125 536.1844 505.5946 487.3519 506.0768 445.2679 506.5589 409.2198 507.0410 374.5898 507.5231 340.8525 508.0052 310.0820 508.4873 283.1351 508.9695 260.3624 509.4516 240.0861 509.9337 222.4773 510.4158 206.5789 510.8979 191.3871 511.3800 176.8900 511.8622 163.7148 512.3443 152.1449 512.8264 141.7491 513.3085 131.8075 513.7906 122.3929 514.2728 113.7607 514.7549 106.4139 515.2370 99.68512 515.7191 92.87802 516.2012 85.88190 516.6833 79.63986 517.1655 74.85248 517.6476 70.81009 518.1297 66.91217 518.6118 63.26596 519.0939 59.47256 519.5760 55.18732 520.0582 50.74594 520.5403 46.79697 521.0224 43.36014 521.5045 40.46561 521.9866 38.32727 522.4688 36.93115 522.9509 34.87991 523.4330 31.83365 523.9151 28.87854 524.3972 26.96097 524.8793 26.11102 525.3615 25.11569 525.8436 23.84604 526.3257 22.42422 526.8078 20.86429 527.2899 19.25592 527.7720 18.09775 528.2542 18.01965 528.7363 18.17023 529.2184 17.20895 529.7005 15.33914 530.1826 13.62253 530.6647 12.81409 531.1469 12.39081 531.6290 11.92297 532.1111 11.35867 532.5932 10.75302 533.0753 10.04538 533.5574 9.350464 534.0396 8.798706 534.5217 8.473907 535.0038 8.226929 535.4859 8.099640 535.9680 8.040985 536.4501 7.846710 536.9323 7.281403 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