#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:50:40 +0300 (Thu, 24 May 2018) $ #$Revision: 822 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000311.rod $ #------------------------------------------------------------------------------ # # This file is available in the Raman Open Database (ROD), # http://solsa.crystallography.net/rod/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000311 loop_ _publ_author_name 'Ertl, A.' 'Dyar, M. D.' 'Hughes, J. M.' 'Brandstatter, F.' 'Gunter, M. E.' 'Prem, M.' 'Peterson, R. C.' _publ_section_title ; Pertlikite, a new tetragonal Mg-rich member of the voltaite group from Madeni Zakh, Iran Locality: Madeni Zakh, Iran ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 661 _journal_page_last 669 _journal_paper_doi 10.3749/canmin.46.3.661 _journal_volume 46 _journal_year 2008 _chemical_compound_source R110209 _chemical_formula_sum 'Al Fe4.47 H84 K2 Mg3.53 O66.252 S12' _chemical_name_mineral Pertlikite _space_group_IT_number 142 _symmetry_space_group_name_Hall '-I 4bd 2c' _symmetry_space_group_name_H-M 'I 41/a c d :2' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 19.2080 _cell_length_b 19.2080 _cell_length_c 27.2158 _cell_volume 10041.195 _exptl_crystal_density_diffrn 2.606 _cod_original_cell_volume 10041.194 _cod_original_sg_symbol_H-M 'I 41/a c d' _cod_original_formula_sum 'S12 Fe4.47 Mg3.53 Al K2 O66.252 H84' _cod_database_code 9010669 _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 R110209.rod _rod_data_source.block 3500000 _rod_database.code 1000311 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 9010669 COD http://www.crystallography.net/cod/9010669.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 184.5049 0.0000000E+00 184.9871 4.374756 185.4692 0.7414550 185.9513 0.7529910 186.4334 0.3977660 186.9155 1.019287 187.3976 3.130249 187.8798 5.201904 188.3619 7.147095 188.8440 8.835327 189.3261 9.593750 189.8082 9.531982 190.2903 10.00378 190.7725 12.03467 191.2546 15.36426 191.7367 18.11206 192.2188 20.15845 192.7009 21.74500 193.1830 22.76147 193.6652 23.16992 194.1473 24.35986 194.6294 27.62964 195.1115 32.74158 195.5936 36.61304 196.0757 38.84131 196.5579 40.15723 197.0400 41.78406 197.5221 43.70288 198.0042 46.03271 198.4863 49.07324 198.9684 52.81494 199.4506 56.45044 199.9327 60.07263 200.4148 63.31677 200.8969 64.98352 201.3790 64.80701 201.8611 64.70667 202.3433 66.07898 202.8254 69.11584 203.3075 71.37024 203.7896 72.57019 204.2717 72.92786 204.7538 72.77368 205.2360 71.93445 205.7181 71.14355 206.2002 71.02380 206.6823 71.77710 207.1644 71.71680 207.6465 70.52356 208.1287 68.50647 208.6108 66.53699 209.0929 64.55542 209.5750 62.74719 210.0571 61.25781 210.5392 60.13879 211.0214 59.10376 211.5035 58.18323 211.9856 57.33276 212.4677 56.34338 212.9498 55.11682 213.4319 54.03760 213.9140 53.44861 214.3962 53.62292 214.8783 53.36157 215.3604 52.31519 215.8425 50.80664 216.3246 50.32263 216.8067 51.60840 217.2889 52.48352 217.7710 51.26001 218.2531 46.74158 218.7352 43.63672 219.2173 42.52429 219.6994 43.09180 220.1816 43.92297 220.6637 45.11633 221.1458 46.39478 221.6279 47.61853 222.1100 48.94214 222.5921 49.81787 223.0743 50.18787 223.5564 50.09070 224.0385 49.68835 224.5206 48.76160 225.0027 47.90320 225.4848 47.57007 225.9670 48.16345 226.4491 48.34485 226.9312 47.82947 227.4133 46.83081 227.8954 46.32239 228.3775 46.19653 228.8597 46.69946 229.3418 48.16675 229.8239 51.39563 230.3060 53.67712 230.7881 54.58386 231.2702 54.33459 231.7524 53.78821 232.2345 52.29004 232.7166 51.34155 233.1987 51.92590 233.6808 54.78394 234.1629 57.46375 234.6451 59.85620 235.1272 61.94910 235.6093 63.73657 236.0914 64.92651 236.5735 66.21094 237.0556 67.99731 237.5378 70.51416 238.0199 73.13171 238.5020 76.05762 238.9841 79.11963 239.4662 81.28296 239.9483 81.65588 240.4305 82.43518 240.9126 84.88403 241.3947 89.77502 241.8768 94.69189 242.3589 98.96289 242.8410 103.1418 243.3232 107.9398 243.8053 113.9265 244.2874 119.8546 244.7695 124.8248 245.2516 127.8422 245.7337 132.1716 246.2159 138.3931 246.6980 145.9127 247.1801 152.5964 247.6622 157.6366 248.1443 163.1160 248.6264 170.1045 249.1086 179.6002 249.5907 188.2284 250.0728 195.4374 250.5549 201.8998 251.0370 209.4948 251.5191 218.9395 252.0013 228.4536 252.4834 237.2726 252.9655 244.7169 253.4476 253.0594 253.9297 262.4738 254.4118 272.7107 254.8940 283.6116 255.3761 295.8094 255.8582 307.5959 256.3403 317.9410 256.8224 326.0083 257.3046 335.2908 257.7867 346.1641 258.2688 357.8583 258.7509 368.9366 259.2330 379.3251 259.7151 388.9283 260.1973 397.6649 260.6794 405.1915 261.1615 412.5892 261.6436 419.8394 262.1257 426.9126 262.6078 433.9196 263.0900 441.1910 263.5721 447.3821 264.0542 451.7297 264.5363 454.0312 265.0184 456.6165 265.5005 459.9597 265.9827 463.3595 266.4648 465.8635 266.9469 467.4154 267.4290 467.9408 267.9111 467.3997 268.3932 465.7574 268.8754 463.6333 269.3575 461.0994 269.8396 457.6810 270.3217 452.7520 270.8038 446.1665 271.2859 438.7715 271.7681 430.2666 272.2502 420.7733 272.7323 412.2073 273.2144 405.3088 273.6965 398.2681 274.1786 388.8260 274.6608 376.3944 275.1429 363.9705 275.6250 352.1770 276.1071 341.0723 276.5892 330.5923 277.0714 321.1678 277.5535 311.5880 278.0356 300.4490 278.5177 287.5381 278.9998 275.2007 279.4819 264.0177 279.9641 253.7010 280.4462 243.6678 280.9283 234.0129 281.4104 224.0763 281.8925 212.7368 282.3746 199.9655 282.8568 188.4941 283.3389 178.9498 283.8210 170.8956 284.3031 163.3893 284.7852 156.5248 285.2673 149.5211 285.7495 141.4520 286.2316 132.4678 286.7137 124.3021 287.1958 117.2720 287.6779 111.0436 288.1600 104.7775 288.6422 98.43689 289.1243 92.81677 289.6064 88.93604 290.0885 86.39087 290.5706 83.23352 291.0527 79.27014 291.5349 75.02002 292.0170 71.27893 292.4991 68.02563 292.9812 64.87488 293.4633 61.49426 293.9454 58.10730 294.4276 55.31409 294.9097 53.17810 295.3918 51.43689 295.8739 50.07056 296.3560 48.94153 296.8381 47.40259 297.3203 45.00037 297.8024 42.06335 298.2845 38.99927 298.7666 35.76123 299.2487 33.09595 299.7308 32.27527 300.2130 32.64807 300.6951 32.30151 301.1772 29.68665 301.6593 26.42981 302.1414 24.85107 302.6235 24.95935 303.1057 25.75610 303.5878 26.94971 304.0699 28.13318 304.5520 28.49280 305.0341 27.65393 305.5162 26.06531 305.9984 23.70935 306.4805 20.77844 306.9626 18.44446 307.4447 18.08130 307.9268 18.59045 308.4089 18.49023 308.8911 17.08228 309.3732 15.51660 309.8553 15.02954 310.3374 15.25562 310.8195 14.91895 311.3016 12.46741 311.7838 9.552856 312.2659 7.714478 312.7480 7.582764 313.2301 7.748047 313.7122 7.494019 314.1943 6.922852 314.6765 6.248657 315.1586 5.220947 315.6407 4.367798 316.1228 4.091431 316.6049 4.555908 317.0870 5.126831 317.5692 6.256226 318.0513 7.164307 318.5334 6.740845 319.0155 2.958862 319.4976 0.7907710 319.9797 3.026855 320.4619 3.577515 320.9440 3.554810 321.4261 2.473633 321.9082 1.342529 322.3903 1.128784 322.8724 3.454834 323.3546 5.321777 323.8367 5.604126 324.3188 4.366211 324.8009 3.714478 325.2830 4.700806 325.7651 5.928589 326.2473 6.483276 326.7294 4.915283 327.2115 4.191895 327.6936 5.634155 328.1757 8.487549 328.6578 9.109253 329.1400 4.481689 329.6221 5.5663999E-02 330.1042 1.803955 330.5863 1.181274 331.0684 2.947998 331.5505 3.113281 332.0327 2.153809 332.5148 1.092407 332.9969 9.3383998E-02 333.4790 1.261841 333.9611 2.285156 334.4432 2.969360 334.9254 4.132568 335.4075 5.921631 335.8896 7.969360 336.3717 9.939941 336.8538 12.19519 337.3359 13.33936 337.8180 12.59229 338.3001 10.00696 338.7823 8.542358 339.2644 8.573486 339.7465 9.066284 340.2286 9.031738 340.7107 8.407959 341.1928 7.746826 341.6750 7.030273 342.1571 6.432495 342.6392 7.048462 343.1213 9.262939 343.6034 10.77905 344.0855 9.205078 344.5677 4.731567 345.0498 1.853638 345.5319 1.376587 346.0140 2.317749 346.4961 3.267822 346.9782 4.192261 347.4604 4.283569 347.9425 2.051147 348.4246 1.557617 348.9067 2.585205 349.3888 0.4353030 349.8709 2.356323 350.3531 2.677368 350.8352 1.003906 351.3173 0.8863530 351.7994 2.763428 352.2815 4.228149 352.7636 4.415161 353.2458 3.339600 353.7279 1.967896 354.2100 0.9187010 354.6921 0.1794430 355.1742 0.2762450 355.6563 0.4547120 356.1385 0.3435060 356.6206 0.5069580 357.1027 1.852295 357.5848 2.459961 358.0669 0.5634770 358.5490 1.910034 359.0312 3.054565 359.5133 2.154297 359.9954 0.7470700 360.4775 0.7575680 360.9596 2.102295 361.4417 2.736816 361.9239 1.610596 362.4060 0.3338620 362.8881 0.1406250 363.3702 0.4245610 363.8523 0.9871830 364.3344 1.448975 364.8166 1.641479 365.2987 1.365723 365.7808 0.1585690 366.2629 1.092285 366.7450 2.205688 367.2271 3.170898 367.7093 3.960083 368.1914 4.350220 368.6735 4.680420 369.1556 5.169067 369.6377 5.200684 370.1198 6.141602 370.6020 8.885742 371.0841 12.67615 371.5662 14.71777 372.0483 13.58752 372.5304 12.37646 373.0125 12.45654 373.4947 14.50781 373.9768 15.78955 374.4589 15.87219 374.9410 15.54529 375.4231 16.07153 375.9052 17.65186 376.3874 19.65540 376.8695 22.26013 377.3516 25.46021 377.8337 26.65186 378.3158 25.26685 378.7979 23.78772 379.2801 25.18066 379.7622 29.64685 380.2443 32.94678 380.7264 33.78259 381.2085 33.22302 381.6906 34.37036 382.1728 37.29944 382.6549 40.45068 383.1370 42.58447 383.6191 43.92053 384.1012 45.35352 384.5833 47.07739 385.0655 48.93225 385.5476 50.62415 386.0297 52.11658 386.5118 53.60095 386.9939 55.89819 387.4760 58.25415 387.9582 59.07495 388.4403 58.28955 388.9224 57.76270 389.4045 59.79626 389.8866 63.01562 390.3687 65.38403 390.8509 65.53845 391.3330 65.35205 391.8151 66.41992 392.2972 68.40137 392.7793 69.89392 393.2614 69.76172 393.7436 69.15674 394.2257 68.84802 394.7078 68.91003 395.1899 69.38745 395.6720 70.75476 396.1541 72.44714 396.6363 73.56567 397.1184 73.42114 397.6005 73.08545 398.0826 73.09192 398.5647 73.59595 399.0468 73.26184 399.5290 70.98926 400.0111 68.37109 400.4932 66.68604 400.9753 66.49377 401.4574 66.52258 401.9395 66.93420 402.4217 67.55078 402.9038 67.43518 403.3859 66.09705 403.8680 64.75317 404.3501 64.05884 404.8322 64.34094 405.3144 64.23157 405.7965 63.91455 406.2786 62.83032 406.7607 60.08398 407.2428 55.46741 407.7249 51.37927 408.2071 48.64111 408.6892 47.00195 409.1713 45.22522 409.6534 43.28674 410.1355 41.25122 410.6176 38.98242 411.0998 36.66980 411.5819 35.15747 412.0640 34.66357 412.5461 34.86206 413.0282 35.74194 413.5103 37.06909 413.9925 37.59106 414.4746 35.93042 414.9567 33.14136 415.4388 30.90271 415.9209 29.48584 416.4030 28.59705 416.8852 28.07483 417.3673 27.74902 417.8494 27.39282 418.3315 26.41663 418.8136 25.78735 419.2957 26.43640 419.7779 28.28406 420.2600 30.16626 420.7421 31.59363 421.2242 32.72546 421.7063 33.56909 422.1884 33.60303 422.6706 34.46106 423.1527 37.37366 423.6348 41.37671 424.1169 44.56799 424.5990 45.10986 425.0811 46.25903 425.5633 49.15845 426.0454 54.04919 426.5275 58.80066 427.0096 63.56140 427.4917 68.06360 427.9738 72.16138 428.4560 76.07178 428.9381 78.94568 429.4202 80.14307 429.9023 80.29321 430.3844 81.94458 430.8665 85.76660 431.3487 89.14612 431.8308 90.38196 432.3129 89.32251 432.7950 89.54749 433.2771 91.45117 433.7592 93.71118 434.2414 94.60571 434.7235 94.23364 435.2056 93.62329 435.6877 92.95386 436.1698 92.37830 436.6519 92.31470 437.1341 92.74902 437.6162 93.22180 438.0983 93.21326 438.5804 93.07373 439.0625 93.47754 439.5446 94.65771 440.0268 95.98999 440.5089 96.82544 440.9910 97.40894 441.4731 98.22205 441.9552 99.54602 442.4373 101.1116 442.9195 102.9741 443.4016 105.0922 443.8837 106.7036 444.3658 107.1521 444.8479 107.1210 445.3300 107.1049 445.8122 106.4198 446.2943 106.7532 446.7764 109.3745 447.2585 113.2729 447.7406 115.7474 448.2227 115.2577 448.7049 114.7771 449.1870 115.1621 449.6691 116.5459 450.1512 118.2755 450.6333 120.7543 451.1154 123.0217 451.5976 123.9812 452.0797 123.1794 452.5618 123.3667 453.0439 125.4049 453.5260 128.5643 454.0081 130.6450 454.4903 131.4989 454.9724 132.3864 455.4545 133.9105 455.9366 136.1227 456.4187 139.1963 456.9008 143.1143 457.3830 147.1439 457.8651 150.5107 458.3472 153.5134 458.8293 156.7290 459.3114 160.6025 459.7935 164.4016 460.2757 166.8290 460.7578 168.0981 461.2399 169.5603 461.7220 173.1866 462.2041 177.3793 462.6862 180.9076 463.1684 183.5651 463.6505 184.8939 464.1326 183.3210 464.6147 180.7332 465.0968 179.5516 465.5789 182.6174 466.0611 185.1663 466.5432 185.4727 467.0253 183.7719 467.5074 182.6182 467.9895 183.6129 468.4716 184.0474 468.9538 182.5327 469.4359 178.0707 469.9180 173.9365 470.4001 170.0078 470.8822 166.4341 471.3643 163.7017 471.8465 162.2703 472.3286 160.2806 472.8107 157.0947 473.2928 152.9360 473.7749 148.6295 474.2570 144.1045 474.7392 139.7899 475.2213 136.3682 475.7034 133.6005 476.1855 129.6250 476.6676 124.1041 477.1497 117.8672 477.6319 111.8425 478.1140 106.0403 478.5961 100.5438 479.0782 95.32971 479.5603 90.49194 480.0424 86.28247 480.5246 82.62378 481.0067 79.01929 481.4888 75.11987 481.9709 71.14246 482.4530 67.18274 482.9352 62.96851 483.4173 59.47375 483.8994 57.84351 484.3815 56.98083 484.8636 55.23438 485.3457 51.34241 485.8279 47.43787 486.3100 44.16248 486.7921 41.52661 487.2742 38.62708 487.7563 34.96570 488.2384 31.56299 488.7206 29.03223 489.2027 27.64795 489.6848 26.58203 490.1669 26.13635 490.6490 25.70496 491.1311 24.12476 491.6133 21.21399 492.0954 18.45862 492.5775 16.12927 493.0596 14.34033 493.5417 13.73682 494.0238 14.31433 494.5060 15.06116 494.9881 15.48425 495.4702 15.45056 495.9523 14.41321 496.4344 12.05286 496.9165 9.754883 497.3987 9.188965 497.8808 9.644287 498.3629 9.797729 498.8450 8.813843 499.3271 7.638550 499.8092 6.781128 500.2914 6.182373 500.7735 5.758423 501.2556 5.765747 501.7377 5.740234 502.2198 5.445923 502.7019 4.900024 503.1841 4.031128 503.6662 2.168945 504.1483 0.2844240 504.6304 0.4465330 505.1125 0.8746340 505.5946 1.921387 506.0768 2.437012 506.5589 2.400269 507.0410 1.490479 507.5231 0.8693850 508.0052 2.526611 508.4873 1.735840 508.9695 1.512207 509.4516 2.640137 509.9337 1.268555 510.4158 0.8110350 510.8979 1.533081 511.3800 1.173584 511.8622 0.8876950 512.3443 0.8719480 512.8264 1.240479 513.3085 2.775757 513.7906 4.986206 514.2728 6.119995 514.7549 3.720093 515.2370 0.7537840 515.7191 4.7610002E-03 516.2012 1.769653 516.6833 3.556274 517.1655 4.867798 517.6476 5.324707 518.1297 4.563232 518.6118 9.7046003E-02 519.0939 2.749512 519.5760 0.9755860 520.0582 3.358643 520.5403 5.793701 521.0224 5.315308 521.5045 4.320801 521.9866 3.302246 522.4688 2.265381 522.9509 1.511475 523.4330 1.052124 523.9151 0.8771970 524.3972 1.215454 524.8793 2.102051 525.3615 2.290771 525.8436 1.613403 526.3257 0.4085690 526.8078 1.180176 527.2899 2.973755 527.7720 1.195923 528.2542 4.526001 528.7363 6.445679 529.2184 7.030273 529.7005 2.286987 530.1826 4.421265 530.6647 3.797607 531.1469 3.059814 531.6290 6.158813 532.1111 2.184692 532.5932 5.220459 533.0753 5.456299 533.5574 6.972900 534.0396 5.713257 534.5217 5.310913 535.0038 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