#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:50:47 +0300 (Thu, 24 May 2018) $ #$Revision: 824 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000313.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_1000313 loop_ _publ_author_name 'Effenberger, H.' 'Pertlik, F.' 'Zemann, J.' _publ_section_title ; Refinement of the crystal structure of krausite: a mineral with an interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond ; _journal_name_full 'American Mineralogist' _journal_page_first 202 _journal_page_last 205 _journal_volume 71 _journal_year 1986 _chemical_compound_source R110211 _chemical_formula_sum 'Fe H2 K O9 S2' _chemical_name_mineral Krausite _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90 _cell_angle_beta 102.76 _cell_angle_gamma 90 _cell_length_a 7.920 _cell_length_b 5.146 _cell_length_c 9.014 _cell_volume 358.305 _exptl_crystal_density_diffrn 2.828 _cod_original_formula_sum 'K Fe S2 O9 H2' _cod_database_code 9000986 _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 R110211.rod _rod_data_source.block 3500000 _rod_database.code 1000313 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 9000986 COD http://www.crystallography.net/cod/9000986.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 179.2017 0.0000000E+00 179.6838 0.9232790 180.1659 0.2277830 180.6480 6.993103 181.1301 16.78125 181.6122 28.37994 182.0944 41.24194 182.5765 54.61163 183.0586 68.18274 183.5407 81.82788 184.0228 96.76379 184.5049 113.0627 184.9871 128.6500 185.4692 140.4985 185.9513 149.2147 186.4334 157.1496 186.9155 165.0320 187.3976 172.8759 187.8798 181.4100 188.3619 190.8596 188.8440 199.8690 189.3261 205.5213 189.8082 208.1337 190.2903 211.7101 190.7725 218.6205 191.2546 228.6290 191.7367 239.3925 192.2188 250.9147 192.7009 262.8126 193.1830 274.5497 193.6652 286.0125 194.1473 296.7122 194.6294 306.1649 195.1115 314.4073 195.5936 322.0259 196.0757 329.1548 196.5579 335.5737 197.0400 341.1430 197.5221 345.9807 198.0042 349.0392 198.4863 349.4572 198.9684 347.2355 199.4506 344.1184 199.9327 340.0640 200.4148 335.4894 200.8969 331.9280 201.3790 330.0040 201.8611 327.1688 202.3433 321.6245 202.8254 313.2607 203.3075 306.1850 203.7896 301.5450 204.2717 298.5765 204.7538 292.3888 205.2360 283.7611 205.7181 274.9547 206.2002 266.0576 206.6823 258.5355 207.1644 251.9133 207.6465 245.8138 208.1287 239.7126 208.6108 231.6997 209.0929 220.6723 209.5750 208.9457 210.0571 197.8719 210.5392 187.3559 211.0214 178.5366 211.5035 172.2964 211.9856 167.6283 212.4677 160.4278 212.9498 149.5390 213.4319 138.6992 213.9140 130.3255 214.3962 125.2682 214.8783 119.6158 215.3604 113.0089 215.8425 105.5795 216.3246 98.08017 216.8067 90.31854 217.2889 82.70932 217.7710 75.31207 218.2531 67.84384 218.7352 61.36783 219.2173 56.12207 219.6994 51.84509 220.1816 47.70346 220.6637 43.83377 221.1458 39.71689 221.6279 34.97791 222.1100 29.18561 222.5921 23.76968 223.0743 18.74765 223.5564 14.18103 224.0385 10.11227 224.5206 6.681152 225.0027 3.685272 225.4848 1.048706 225.9670 1.113464 226.4491 3.088135 226.9312 4.748596 227.4133 6.214111 227.8954 8.381226 228.3775 12.10757 228.8597 15.21667 229.3418 16.06992 229.8239 13.17715 230.3060 11.57651 230.7881 12.26300 231.2702 14.61829 231.7524 15.50671 232.2345 13.95459 232.7166 12.33746 233.1987 12.22607 233.6808 14.79709 234.1629 16.26593 234.6451 16.16760 235.1272 14.78391 235.6093 13.33414 236.0914 11.82239 236.5735 10.23831 237.0556 8.315247 237.5378 6.774963 238.0199 4.106445 238.5020 0.1113280 238.9841 5.480743 239.4662 10.32379 239.9483 14.68109 240.4305 18.47244 240.9126 21.48602 241.3947 22.75912 241.8768 25.43686 242.3589 30.14313 242.8410 36.30096 243.3232 41.95316 243.8053 46.73059 244.2874 51.47144 244.7695 56.53879 245.2516 62.02399 245.7337 67.67120 246.2159 73.54550 246.6980 79.57413 247.1801 85.42645 247.6622 91.08029 248.1443 96.64703 248.6264 102.0577 249.1086 107.0557 249.5907 112.5658 250.0728 118.6580 250.5549 125.2544 251.0370 132.1317 251.5191 139.2195 252.0013 146.7339 252.4834 154.8044 252.9655 163.2063 253.4476 172.6136 253.9297 183.3265 254.4118 194.9009 254.8940 206.5200 255.3761 217.8560 255.8582 229.8729 256.3403 243.0603 256.8224 257.8539 257.3046 272.2278 257.7867 286.0171 258.2688 299.3405 258.7509 312.5855 259.2330 326.3457 259.7151 338.5273 260.1973 348.4261 260.6794 355.8286 261.1615 361.2877 261.6436 365.2139 262.1257 366.8092 262.6078 364.4905 263.0900 357.6398 263.5721 348.4519 264.0542 337.5463 264.5363 324.6188 265.0184 311.0245 265.5005 296.2923 265.9827 281.2203 266.4648 266.2837 266.9469 250.9421 267.4290 237.7305 267.9111 228.0955 268.3932 222.4286 268.8754 213.8221 269.3575 200.5195 269.8396 186.9635 270.3217 179.2415 270.8038 178.4185 271.2859 179.3106 271.7681 180.7345 272.2502 182.6760 272.7323 185.2686 273.2144 188.5523 273.6965 192.3139 274.1786 196.0519 274.6608 199.5370 275.1429 204.4774 275.6250 211.5176 276.1071 220.4003 276.5892 229.4638 277.0714 238.4069 277.5535 247.9967 278.0356 259.2051 278.5177 272.2037 278.9998 284.9195 279.4819 296.6148 279.9641 307.7978 280.4462 320.2390 280.9283 334.1110 281.4104 348.6127 281.8925 363.0877 282.3746 377.4998 282.8568 392.9908 283.3389 409.9793 283.8210 427.9525 284.3031 445.2942 284.7852 461.9800 285.2673 479.2130 285.7495 498.5040 286.2316 519.5639 286.7137 539.5925 287.1958 558.1708 287.6779 576.2742 288.1600 595.4465 288.6422 615.5640 289.1243 635.6080 289.6064 655.3106 290.0885 674.6586 290.5706 691.6445 291.0527 705.7295 291.5349 717.7193 292.0170 729.6171 292.4991 741.2342 292.9812 750.9328 293.4633 757.3578 293.9454 761.0195 294.4276 763.1912 294.9097 763.7971 295.3918 763.5017 295.8739 763.2118 296.3560 762.9359 296.8381 762.2011 297.3203 760.1405 297.8024 757.4240 298.2845 755.4572 298.7666 754.2830 299.2487 753.5866 299.7308 752.8454 300.2130 752.2808 300.6951 752.5370 301.1772 753.6040 301.6593 755.7509 302.1414 759.4394 302.6235 764.6281 303.1057 771.1074 303.5878 779.0556 304.0699 788.1269 304.5520 797.4750 305.0341 806.9679 305.5162 816.5898 305.9984 826.0078 306.4805 835.3440 306.9626 845.9186 307.4447 858.6115 307.9268 873.0425 308.4089 888.7076 308.8911 905.9733 309.3732 923.5394 309.8553 940.9496 310.3374 957.8776 310.8195 973.5637 311.3016 986.4450 311.7838 998.1956 312.2659 1010.716 312.7480 1025.240 313.2301 1038.426 313.7122 1048.919 314.1943 1056.770 314.6765 1061.865 315.1586 1063.545 315.6407 1062.907 316.1228 1061.232 316.6049 1059.450 317.0870 1053.313 317.5692 1039.730 318.0513 1021.029 318.5334 1000.508 319.0155 980.0467 319.4976 957.2512 319.9797 930.5629 320.4619 899.6051 320.9440 868.2955 321.4261 838.5971 321.9082 808.9584 322.3903 778.0244 322.8724 744.6455 323.3546 710.9460 323.8367 677.2263 324.3188 643.4597 324.8009 610.0082 325.2830 576.8286 325.7651 544.5123 326.2473 513.5233 326.7294 483.8497 327.2115 455.6016 327.6936 428.1525 328.1757 402.0797 328.6578 378.9566 329.1400 361.1724 329.6221 344.3329 330.1042 326.3446 330.5863 305.2281 331.0684 286.1550 331.5505 269.7408 332.0327 255.3340 332.5148 241.6769 332.9969 228.4330 333.4790 216.3305 333.9611 205.7022 334.4432 197.1350 334.9254 187.4708 335.4075 176.1490 335.8896 164.2877 336.3717 153.3524 336.8538 143.3862 337.3359 134.4783 337.8180 126.8394 338.3001 120.4877 338.7823 114.6890 339.2644 109.6968 339.7465 104.9098 340.2286 99.76938 340.7107 94.30087 341.1928 88.58612 341.6750 82.55249 342.1571 76.39157 342.6392 71.21881 343.1213 67.06454 343.6034 63.51743 344.0855 60.74100 344.5677 58.68356 345.0498 54.99167 345.5319 48.82327 346.0140 41.87201 346.4961 37.59390 346.9782 35.91458 347.4604 34.62173 347.9425 32.37354 348.4246 29.48672 348.9067 27.28796 349.3888 25.93716 349.8709 24.82526 350.3531 23.18451 350.8352 21.14230 351.3173 19.18463 351.7994 17.48676 352.2815 15.99121 352.7636 14.68231 353.2458 13.55481 353.7279 12.31165 354.2100 10.21478 354.6921 7.894531 355.1742 6.517151 355.6563 7.077667 356.1385 8.016907 356.6206 7.873383 357.1027 6.785156 357.5848 5.468506 358.0669 4.086395 358.5490 2.801453 359.0312 1.833618 359.5133 1.391968 359.9954 0.8687440 360.4775 0.5315250 360.9596 2.270477 361.4417 3.188385 361.9239 1.845825 362.4060 0.3090520 362.8881 0.2409670 363.3702 0.4687190 363.8523 1.345764 364.3344 2.009460 364.8166 2.661957 365.2987 3.543152 365.7808 5.316345 366.2629 6.686737 366.7450 7.113098 367.2271 6.597961 367.7093 6.287292 368.1914 6.646362 368.6735 7.047241 369.1556 7.080566 369.6377 6.131500 370.1198 5.575378 370.6020 5.731171 371.0841 6.360046 371.5662 6.587952 372.0483 6.256592 372.5304 5.719879 373.0125 5.076996 373.4947 4.221222 373.9768 3.573578 374.4589 3.115814 374.9410 2.874756 375.4231 2.961182 375.9052 3.539246 376.3874 3.966614 376.8695 3.999023 377.3516 3.642822 377.8337 3.409912 378.3158 3.375763 378.7979 3.230865 379.2801 2.446381 379.7622 0.9554440 380.2443 0.1922300 380.7264 0.7466130 381.2085 1.938049 381.6906 1.772339 382.1728 0.2298280 382.6549 1.378174 383.1370 1.927673 383.6191 1.740265 384.1012 2.094666 384.5833 3.157074 385.0655 4.634186 385.5476 6.283600 386.0297 8.055664 386.5118 9.702728 386.9939 10.75311 387.4760 11.76755 387.9582 13.85788 388.4403 17.07455 388.9224 20.03928 389.4045 21.41992 389.8866 21.89264 390.3687 22.38678 390.8509 22.96072 391.3330 23.92209 391.8151 25.67130 392.2972 28.06207 392.7793 30.50858 393.2614 32.68015 393.7436 34.81296 394.2257 37.08563 394.7078 39.44864 395.1899 42.10745 395.6720 45.06845 396.1541 48.37616 396.6363 52.10385 397.1184 56.60159 397.6005 61.20700 398.0826 65.91257 398.5647 70.81802 399.0468 74.88889 399.5290 76.66711 400.0111 78.33142 400.4932 81.64346 400.9753 87.92435 401.4574 94.11227 401.9395 99.85291 402.4217 105.2664 402.9038 110.7766 403.3859 116.3112 403.8680 122.0539 404.3501 128.1440 404.8322 134.6119 405.3144 141.1234 405.7965 147.5277 406.2786 154.0643 406.7607 161.0817 407.2428 168.6090 407.7249 176.5056 408.2071 184.8183 408.6892 193.4547 409.1713 201.4792 409.6534 208.8138 410.1355 216.1642 410.6176 223.9558 411.0998 232.2664 411.5819 241.6234 412.0640 252.6431 412.5461 263.9011 413.0282 273.1510 413.5103 280.5934 413.9925 287.6368 414.4746 294.9707 414.9567 302.5541 415.4388 310.3675 415.9209 318.5377 416.4030 326.3742 416.8852 333.4530 417.3673 339.8741 417.8494 345.8285 418.3315 352.2600 418.8136 357.4868 419.2957 360.1290 419.7779 360.6062 420.2600 360.9262 420.7421 362.2340 421.2242 363.4611 421.7063 363.8476 422.1884 363.2180 422.6706 361.8904 423.1527 359.8087 423.6348 357.0172 424.1169 353.7318 424.5990 350.8919 425.0811 346.8152 425.5633 340.0846 426.0454 329.8870 426.5275 322.5049 427.0096 320.2370 427.4917 318.9745 427.9738 315.2823 428.4560 308.4206 428.9381 300.4648 429.4202 291.4152 429.9023 281.6424 430.3844 271.9932 430.8665 262.9128 431.3487 252.8741 431.8308 240.7372 432.3129 226.4248 432.7950 212.5271 433.2771 199.1104 433.7592 186.0386 434.2414 172.8601 434.7235 159.6537 435.2056 146.9689 435.6877 134.5367 436.1698 123.0535 436.6519 113.9433 437.1341 107.2175 437.6162 102.1592 438.0983 98.56265 438.5804 95.98880 439.0625 93.64349 439.5446 91.30414 440.0268 89.87900 440.5089 89.83539 440.9910 91.19717 441.4731 94.05078 441.9552 100.0051 442.4373 106.2315 442.9195 110.3557 443.4016 112.4016 443.8837 115.7990 444.3658 122.8934 444.8479 131.4055 445.3300 139.4553 445.8122 145.8363 446.2943 152.9072 446.7764 161.3809 447.2585 170.8658 447.7406 180.3605 448.2227 189.0453 448.7049 198.4985 449.1870 209.3226 449.6691 221.5484 450.1512 234.4267 450.6333 247.7590 451.1154 261.7985 451.5976 276.7777 452.0797 292.5569 452.5618 309.3755 453.0439 327.6882 453.5260 346.7886 454.0081 365.7184 454.4903 384.6261 454.9724 402.9020 455.4545 420.7444 455.9366 437.8692 456.4187 453.6211 456.9008 467.9791 457.3830 480.3349 457.8651 489.9096 458.3472 496.6849 458.8293 500.2153 459.3114 500.6184 459.7935 497.5922 460.2757 489.9081 460.7578 478.0316 461.2399 464.3181 461.7220 448.4150 462.2041 432.2926 462.6862 417.9086 463.1684 405.5948 463.6505 394.9315 464.1326 385.9478 464.6147 378.6281 465.0968 372.8108 465.5789 368.2613 466.0611 365.6858 466.5432 365.6519 467.0253 367.9948 467.5074 371.0456 467.9895 374.6570 468.4716 378.8915 468.9538 383.8780 469.4359 390.2490 469.9180 396.0176 470.4001 401.0964 470.8822 405.6823 471.3643 410.4309 471.8465 416.1554 472.3286 419.4531 472.8107 419.1688 473.2928 415.8243 473.7749 412.0358 474.2570 407.9995 474.7392 402.2302 475.2213 393.6819 475.7034 382.3430 476.1855 368.3904 476.6676 351.5956 477.1497 333.4749 477.6319 315.9333 478.1140 298.8153 478.5961 281.9628 479.0782 265.1854 479.5603 248.8569 480.0424 233.1879 480.5246 218.0892 481.0067 203.8185 481.4888 190.7394 481.9709 178.5233 482.4530 166.8239 482.9352 155.2724 483.4173 144.9356 483.8994 136.9855 484.3815 130.3303 484.8636 123.3969 485.3457 114.9606 485.8279 107.1467 486.3100 100.4132 486.7921 94.73993 487.2742 90.07071 487.7563 87.41470 488.2384 84.74963 488.7206 80.77365 489.2027 74.45639 489.6848 69.73792 490.1669 67.06705 490.6490 65.59052 491.1311 64.14233 491.6133 62.84009 492.0954 60.80255 492.5775 57.51541 493.0596 53.34225 493.5417 49.53094 494.0238 46.09488 494.5060 42.88855 494.9881 39.65149 495.4702 36.58237 495.9523 34.15457 496.4344 32.51273 496.9165 31.23416 497.3987 30.15094 497.8808 29.07816 498.3629 27.72263 498.8450 25.54251 499.3271 23.40540 499.8092 22.09146 500.2914 21.41428 500.7735 20.47626 501.2556 18.51089 501.7377 16.46155 502.2198 14.92935 502.7019 14.21387 503.1841 13.37842 503.6662 12.14838 504.1483 10.80872 504.6304 9.692047 505.1125 8.782318 505.5946 8.171356 506.0768 8.099762 506.5589 8.352936 507.0410 7.617859 507.5231 5.333252 508.0052 3.631836 508.4873 4.052704 508.9695 6.618683 509.4516 8.082153 509.9337 8.357330 510.4158 7.793610 510.8979 6.390808 511.3800 4.365784 511.8622 2.800446 512.3443 2.118683 512.8264 1.819641 513.3085 1.230347 513.7906 0.4345700 514.2728 0.2692570 514.7549 0.7419130 515.2370 1.027924 515.7191 1.019165 516.2012 0.6804200 516.6833 0.6549070 517.1655 1.531158 517.6476 2.693665 518.1297 3.619781 518.6118 4.246704 519.0939 4.572388 519.5760 4.514526 520.0582 4.150543 520.5403 3.671417 521.0224 2.872131 521.5045 2.245911 521.9866 1.910645 522.4688 1.869537 522.9509 2.171326 523.4330 3.014069 523.9151 3.758514 524.3972 3.889435 524.8793 3.396118 525.3615 2.682526 525.8436 1.686005 526.3257 0.7505800 526.8078 0.4586490 527.2899 0.7121580 527.7720 1.062439 528.2542 1.453827 528.7363 1.748108 529.2184 1.544403 529.7005 0.9754030 530.1826 0.7626650 530.6647 1.865845 531.1469 3.200470 531.6290 3.899719 532.1111 3.821899 532.5932 3.156006 533.0753 1.108673 533.5574 1.122314 534.0396 2.263641 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