#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:00:49 +0300 (Thu, 26 Apr 2018) $ #$Revision: 598 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000137.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_1000137 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 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 R110211.rod _rod_data_source.block 3500000 _rod_database.code 1000137 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 123.4232 0.0000000E+00 123.9053 0.4152980 124.3875 0.5889740 124.8696 0.2361450 125.3517 0.1634830 125.8338 1.018738 126.3159 2.744370 126.7980 4.471817 127.2802 6.250839 127.7623 8.396164 128.2444 11.28406 128.7265 14.95566 129.2086 18.61662 129.6907 22.25511 130.1729 25.81789 130.6550 29.20944 131.1371 32.43803 131.6192 35.61650 132.1013 39.00064 132.5834 43.24022 133.0656 46.32919 133.5477 47.97179 134.0298 48.84943 134.5119 49.38478 134.9940 49.74873 135.4761 49.94569 135.9583 50.00986 136.4404 49.67978 136.9225 49.54262 137.4046 49.72978 137.8867 50.11153 138.3688 50.50211 138.8510 50.81177 139.3331 51.08147 139.8152 51.43985 140.2973 51.83128 140.7794 52.35277 141.2615 53.20790 141.7437 54.29276 142.2258 55.10284 142.7079 55.11571 143.1900 54.81879 143.6721 55.23262 144.1542 56.70403 144.6364 58.52658 145.1185 60.00311 145.6006 61.13300 146.0827 62.45807 146.5648 64.28967 147.0469 66.30255 147.5291 68.27304 148.0112 70.16620 148.4933 71.87733 148.9754 73.17480 149.4575 74.04245 149.9396 74.49603 150.4218 74.61073 150.9039 74.39790 151.3860 73.88927 151.8681 73.11113 152.3502 72.02353 152.8323 70.44664 153.3145 68.18465 153.7966 65.53722 154.2787 62.40083 154.7608 58.89999 155.2429 55.20157 155.7250 51.38046 156.2072 47.41995 156.6893 43.75040 157.1714 40.58653 157.6535 37.43483 158.1356 33.89923 158.6177 30.09447 159.0999 26.52200 159.5820 23.68474 160.0641 21.71786 160.5462 19.66472 161.0283 17.46617 161.5104 15.24005 161.9926 13.03114 162.4747 10.85423 162.9568 8.790451 163.4389 6.967270 163.9210 5.373123 164.4031 3.942642 164.8853 2.701736 165.3674 1.611267 165.8495 0.6404880 166.3316 0.2250520 166.8137 0.9523770 167.2958 1.581177 167.7780 2.096954 168.2601 2.319550 168.7422 2.142395 169.2243 1.596268 169.7064 0.7568210 170.1885 0.5938260 170.6707 1.958679 171.1528 2.896530 171.6349 3.517029 172.1170 4.289520 172.5991 5.620911 173.0812 7.544846 173.5634 9.551651 174.0455 11.56264 174.5276 13.80495 175.0097 16.44566 175.4918 19.48935 175.9739 22.86626 176.4561 26.46004 176.9382 30.14905 177.4203 34.25444 177.9024 39.20633 178.3845 44.34163 178.8666 49.14041 179.3488 53.28894 179.8309 57.35735 180.3130 61.88214 180.7951 66.88393 181.2772 71.73428 181.7593 76.60542 182.2415 81.39247 182.7236 86.06618 183.2057 90.62119 183.6878 94.91365 184.1699 98.71744 184.6520 101.7386 185.1342 104.7952 185.6163 107.9820 186.0984 111.1678 186.5805 114.2838 187.0626 117.3246 187.5447 120.1304 188.0269 122.2737 188.5090 123.5439 188.9911 125.1336 189.4732 127.3988 189.9553 130.1379 190.4374 133.0223 190.9196 136.0339 191.4017 139.0526 191.8838 141.8916 192.3659 144.5146 192.8480 147.2464 193.3301 150.4579 193.8123 153.9489 194.2944 157.0369 194.7765 159.6264 195.2586 161.5722 195.7407 163.0087 196.2228 163.9373 196.7050 164.0861 197.1871 163.1313 197.6692 161.1028 198.1513 158.6386 198.6334 155.6329 199.1155 152.3776 199.5977 149.1299 200.0798 145.8849 200.5619 142.4316 201.0440 138.4979 201.5261 133.9934 202.0082 129.4482 202.4904 124.7973 202.9725 120.1930 203.4546 115.7535 203.9367 111.4664 204.4188 107.1488 204.9009 102.5244 205.3831 97.39036 205.8652 92.60667 206.3473 88.34483 206.8294 84.30125 207.3115 80.28159 207.7936 76.28479 208.2758 72.47681 208.7579 69.18872 209.2400 66.87299 209.7221 64.08308 210.2042 60.21853 210.6863 56.39027 211.1685 53.41768 211.6506 51.42342 212.1327 49.87047 212.6148 47.96366 213.0969 45.46912 213.5790 43.12903 214.0612 40.98639 214.5433 38.96535 215.0254 37.04897 215.5075 35.23109 215.9896 33.34880 216.4717 31.17390 216.9539 28.50081 217.4360 25.98372 217.9181 23.59483 218.4002 21.37946 218.8823 19.39470 219.3644 17.66283 219.8466 16.07482 220.3287 14.51221 220.8108 12.97393 221.2929 11.41406 221.7750 9.655731 222.2571 7.937622 222.7393 6.620949 223.2214 5.822464 223.7035 5.188263 224.1856 4.273445 224.6677 3.098602 225.1498 1.952965 225.6320 0.8804320 226.1141 0.1032330 226.5962 0.9733050 227.0783 1.722801 227.5604 2.333984 228.0425 2.798279 228.5247 3.139252 229.0068 3.373016 229.4889 3.476006 229.9710 3.473778 230.4531 3.394524 230.9352 3.176857 231.4174 3.019630 231.8995 3.130325 232.3816 3.425507 232.8637 3.680702 233.3458 3.931702 233.8279 4.075974 234.3101 3.683983 234.7922 2.352783 235.2743 1.155693 235.7564 0.9300690 236.2385 1.267288 236.7206 1.331009 237.2028 0.5276410 237.6849 0.9350970 238.1670 2.157623 238.6491 2.930038 239.1312 3.775894 239.6133 4.911560 240.0955 6.255920 240.5776 7.713142 241.0597 9.299988 241.5418 10.93269 242.0239 12.13609 242.5060 12.49971 242.9882 12.98901 243.4703 13.89721 243.9524 15.09705 244.4345 16.42564 244.9166 17.81740 245.3987 19.23391 245.8809 20.46936 246.3630 21.47135 246.8451 22.32941 247.3272 22.84374 247.8093 23.29399 248.2914 24.03617 248.7736 25.27084 249.2557 26.90847 249.7378 28.57024 250.2199 30.20475 250.7020 31.94866 251.1841 33.66953 251.6663 35.54489 252.1484 37.81995 252.6305 40.63113 253.1126 43.79549 253.5947 46.80333 254.0768 49.34377 254.5590 52.07299 255.0411 55.04781 255.5232 58.22386 256.0053 61.55042 256.4874 64.99651 256.9695 68.62292 257.4517 72.57143 257.9338 77.62074 258.4159 82.06108 258.8980 85.87605 259.3801 89.08903 259.8622 91.79463 260.3444 94.01868 260.8265 95.65570 261.3086 96.50302 261.7907 96.39017 262.2728 95.58797 262.7549 94.20174 263.2371 92.07317 263.7192 88.86208 264.2013 84.50129 264.6834 79.56795 265.1655 74.87126 265.6476 70.47027 266.1298 66.26154 266.6119 62.07958 267.0940 58.15828 267.5761 54.80199 268.0582 52.04190 268.5403 49.58394 269.0225 47.01225 269.5046 44.19022 269.9867 42.16585 270.4688 41.40065 270.9509 41.17995 271.4330 40.88882 271.9152 40.45848 272.3973 40.20082 272.8794 40.41886 273.3615 41.17061 273.8436 42.10043 274.3257 43.24967 274.8079 44.54539 275.2900 45.87746 275.7721 47.25778 276.2542 48.84056 276.7363 50.74983 277.2184 53.00204 277.7006 55.46205 278.1827 58.33520 278.6648 61.23606 279.1469 63.72656 279.6290 65.87948 280.1111 68.34222 280.5933 71.57690 281.0754 75.41965 281.5575 79.14838 282.0396 82.58428 282.5217 86.10107 283.0038 89.93924 283.4860 94.05238 283.9681 98.29021 284.4502 102.6203 284.9323 107.0385 285.4144 111.5513 285.8965 116.2966 286.3787 120.8399 286.8608 124.5686 287.3429 127.8093 287.8250 131.9528 288.3071 137.9088 288.7892 144.3439 289.2714 149.3176 289.7535 152.7213 290.2356 155.7048 290.7177 158.8788 291.1998 162.0511 291.6819 164.7639 292.1641 166.9439 292.6462 168.7244 293.1283 170.2137 293.6104 171.3767 294.0925 172.0750 294.5746 172.2493 295.0568 172.0043 295.5389 171.4100 296.0210 170.3467 296.5031 169.0924 296.9852 167.7534 297.4673 166.3954 297.9495 165.2248 298.4316 164.4840 298.9137 163.9046 299.3958 162.9463 299.8779 161.4556 300.3600 160.2746 300.8422 160.1841 301.3243 160.7722 301.8064 161.3619 302.2885 161.6925 302.7706 162.0988 303.2527 162.9675 303.7349 164.3074 304.2170 165.9281 304.6991 167.8476 305.1812 169.9771 305.6633 172.1741 306.1454 174.3946 306.6276 176.7621 307.1097 179.3448 307.5918 182.1433 308.0739 185.2446 308.5560 188.7318 309.0381 192.4256 309.5203 196.1121 310.0024 199.8227 310.4845 203.5677 310.9666 207.4711 311.4487 211.4313 311.9308 214.9000 312.4130 217.5569 312.8951 219.9355 313.3772 222.7832 313.8593 225.9642 314.3414 228.3941 314.8235 229.4921 315.3057 229.4844 315.7878 228.8950 316.2699 227.7617 316.7520 225.9958 317.2341 223.5728 317.7162 220.5206 318.1984 216.7249 318.6805 212.1511 319.1626 206.8615 319.6447 200.7958 320.1268 193.8438 320.6089 186.6301 321.0911 179.4121 321.5732 172.1473 322.0553 164.7788 322.5374 157.2005 323.0195 149.4765 323.5016 141.7727 323.9838 134.0656 324.4659 126.5030 324.9480 119.0338 325.4301 111.8934 325.9122 105.3884 326.3943 99.49464 326.8765 93.96490 327.3586 88.64397 327.8407 83.52069 328.3228 78.67019 328.8049 74.15200 329.2870 69.87589 329.7692 65.73430 330.2513 61.73401 330.7334 57.90965 331.2155 54.21008 331.6976 50.71896 332.1797 47.70563 332.6619 45.31906 333.1440 43.07218 333.6261 40.48887 334.1082 37.73015 334.5903 35.17221 335.0724 32.95827 335.5546 31.01170 336.0367 29.25705 336.5188 27.70489 337.0009 26.31573 337.4830 25.21748 337.9651 24.22276 338.4473 22.96356 338.9294 21.22675 339.4115 19.49641 339.8936 18.23218 340.3757 17.36823 340.8578 16.43424 341.3400 15.17053 341.8221 13.83936 342.3042 12.85517 342.7863 12.26836 343.2684 11.69309 343.7505 10.94254 344.2327 10.06358 344.7148 9.123131 345.1969 8.077911 345.6790 7.128632 346.1611 6.576973 346.6432 6.360039 347.1254 6.181473 347.6075 6.074600 348.0896 5.912727 348.5717 5.438927 349.0538 4.613594 349.5359 3.924927 350.0181 3.846489 350.5002 4.222038 350.9823 4.298599 351.4644 3.783142 351.9465 3.175240 352.4286 2.826408 352.9108 2.687500 353.3929 2.496445 353.8750 2.089767 354.3571 1.594490 354.8392 1.321747 355.3214 1.298904 355.8035 1.386345 356.2856 1.752922 356.7677 2.158211 357.2498 2.073303 357.7319 1.287422 358.2141 0.3178480 358.6962 9.0492003E-02 359.1783 0.1695330 359.6604 0.2951580 360.1425 5.8235001E-02 360.6246 0.2667850 361.1068 0.4032360 361.5889 0.3353420 362.0710 0.2421260 362.5531 0.2613300 363.0352 0.3987050 363.5173 0.5982060 363.9995 0.9161610 364.4816 1.236076 364.9637 1.591904 365.4458 1.911079 365.9279 1.974091 366.4100 1.626953 366.8922 1.040054 367.3743 0.7796400 367.8564 1.097488 368.3385 1.360313 368.8206 1.505440 369.3027 1.548012 369.7849 1.478401 370.2670 1.299309 370.7491 1.070755 371.2312 0.8606720 371.7133 0.6256640 372.1954 0.5737760 372.6776 0.8697810 373.1597 1.195564 373.6418 1.388245 374.1239 1.431290 374.6060 1.350739 375.0881 1.144341 375.5703 0.8204730 376.0524 0.6639940 376.5345 0.8392870 377.0166 0.9880750 377.4987 0.9856030 377.9808 0.9186940 378.4630 0.9740300 378.9451 1.239861 379.4272 1.535049 379.9093 1.393768 380.3914 0.3284760 380.8735 0.3579790 381.3557 0.4780430 381.8378 0.3488160 382.3199 5.7815999E-02 382.8020 0.3006360 383.2841 0.4711610 383.7662 7.7583000E-02 384.2484 1.024323 384.7305 1.683151 385.2126 1.370415 385.6947 1.108200 386.1768 1.251831 386.6589 1.691002 387.1411 2.157303 387.6232 2.490143 388.1053 2.734367 388.5874 3.044472 389.0695 3.421692 389.5516 3.868912 390.0338 4.468300 390.5159 5.085297 390.9980 5.594162 391.4801 5.961342 391.9622 6.243866 392.4443 6.490334 392.9265 6.692101 393.4086 6.938911 393.8907 7.217773 394.3728 7.575836 394.8549 7.997238 395.3370 8.506516 395.8192 9.185959 396.3013 10.19099 396.7834 11.40613 397.2655 12.42752 397.7476 13.19125 398.2297 13.92204 398.7119 14.74220 399.1940 15.60005 399.6761 16.39481 400.1582 17.02443 400.6403 17.75648 401.1224 18.99249 401.6046 20.70050 402.0867 22.15952 402.5688 23.03030 403.0509 23.69563 403.5330 24.58871 404.0151 25.70635 404.4973 26.96283 404.9794 28.39265 405.4615 29.91682 405.9436 31.37228 406.4257 32.71554 406.9078 34.12991 407.3900 35.81133 407.8721 37.69811 408.3542 39.47966 408.8363 41.01222 409.3184 42.53938 409.8005 44.20197 410.2827 45.98237 410.7648 47.77952 411.2469 49.53115 411.7290 51.51511 412.2111 53.28532 412.6932 55.55582 413.1754 57.76671 413.6575 59.91153 414.1396 61.93727 414.6217 63.75076 415.1038 65.34812 415.5859 66.89629 416.0681 68.58234 416.5502 70.43620 417.0323 72.02432 417.5144 73.00561 417.9965 74.10550 418.4786 75.74584 418.9608 77.69692 419.4429 79.57372 419.9250 81.18549 420.4071 82.46648 420.8892 83.22324 421.3713 83.05066 421.8535 82.91188 422.3356 82.80759 422.8177 82.76205 423.2998 82.92469 423.7819 83.25259 424.2640 83.43169 424.7462 83.07243 425.2283 82.10235 425.7104 81.28870 426.1925 80.74057 426.6746 80.26110 427.1567 80.03815 427.6389 79.80402 428.1210 79.15079 428.6031 77.86665 429.0852 76.13457 429.5673 74.33993 430.0494 72.51713 430.5316 70.42842 431.0137 68.02486 431.4958 65.33670 431.9779 62.37084 432.4600 59.13413 432.9421 55.66835 433.4243 51.78589 433.9064 47.64619 434.3885 43.95036 434.8706 40.77597 435.3527 37.93002 435.8348 35.19431 436.3170 32.69172 436.7991 30.68230 437.2812 29.35293 437.7633 28.40486 438.2454 27.57653 438.7275 26.85542 439.2097 26.47472 439.6918 26.58980 440.1739 26.98396 440.6560 27.31258 441.1381 27.55893 441.6202 28.00217 442.1024 28.70621 442.5845 29.61894 443.0666 30.75492 443.5487 32.09800 444.0308 33.44765 444.5129 34.62877 444.9951 35.67435 445.4772 36.94148 445.9593 38.45258 446.4414 40.11194 446.9235 41.86926 447.4056 43.76411 447.8878 45.83874 448.3699 48.10980 448.8520 50.61821 449.3341 53.46305 449.8162 56.75936 450.2983 60.06709 450.7805 63.14886 451.2626 66.44616 451.7447 70.27309 452.2268 74.52700 452.7089 78.92886 453.1910 83.27575 453.6732 87.60558 454.1553 92.06602 454.6374 96.85199 455.1195 101.4333 455.6016 105.9815 456.0837 110.1557 456.5659 113.7912 457.0480 116.8245 457.5301 118.9286 458.0122 119.6571 458.4943 119.0284 458.9764 117.9029 459.4586 116.3014 459.9407 114.1672 460.4228 111.2740 460.9049 107.9375 461.3870 104.6869 461.8691 101.6457 462.3513 98.86853 462.8334 96.43349 463.3155 94.34103 463.7976 92.52882 464.2797 90.73973 464.7618 89.56367 465.2440 89.82155 465.7261 91.49452 466.2082 93.42004 466.6903 95.47145 467.1724 97.47397 467.6545 99.03748 468.1367 100.1509 468.6188 101.4618 469.1009 103.4568 469.5830 105.9920 470.0651 108.3591 470.5472 110.7790 471.0294 112.8146 471.5115 114.3113 471.9936 115.3008 472.4757 115.9535 472.9578 116.2958 473.4399 116.0905 473.9221 114.7737 474.4042 112.2519 474.8863 109.4156 475.3684 106.6683 475.8505 103.2721 476.3326 98.84595 476.8148 93.75614 477.2969 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