#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:22:55 +0300 (Thu, 24 May 2018) $ #$Revision: 694 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100024.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_2100024 loop_ _publ_author_name 'Hawthorne, F. C.' 'Ferguson, R. B.' _publ_section_title ; Refinement of the crystal structure of krohnkite Locality: Chuquicamata, Chile ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 1753 _journal_page_last 1755 _journal_paper_doi 10.1107/S0567740875006048 _journal_volume 31 _journal_year 1975 _chemical_compound_source R060111 _chemical_formula_sum 'Cu H4 Na2 O10 S2' _chemical_name_mineral Krohnkite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 108.32 _cell_angle_gamma 90 _cell_length_a 5.807 _cell_length_b 12.656 _cell_length_c 5.517 _cell_volume 384.912 _exptl_crystal_density_diffrn 2.914 _cod_original_cell_volume 384.913 _cod_original_formula_sum 'Na2 Cu S2 O10 H4' _cod_database_code 9007608 _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 R060111.rod _rod_data_source.block 3500000 _rod_database.code 2100024 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 9007608 COD http://www.crystallography.net/cod/9007608.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 144.7429 0.0000000E+00 145.2250 0.3511660 145.7072 2.993683 146.1893 6.490662 146.6714 10.76343 147.1535 14.96095 147.6356 18.69994 148.1178 21.77023 148.5999 25.34785 149.0820 30.79915 149.5641 36.07794 150.0462 38.79916 150.5283 37.33710 151.0105 34.85574 151.4926 29.34233 151.9747 22.27675 152.4568 16.68149 152.9389 12.90102 153.4210 10.53363 153.9032 8.967422 154.3853 8.342087 154.8674 8.814835 155.3495 9.812576 155.8316 11.35966 156.3137 13.51100 156.7959 16.52254 157.2780 19.98793 157.7601 23.21651 158.2422 26.69038 158.7243 29.43294 159.2065 31.03569 159.6886 31.47444 160.1707 30.76527 160.6528 28.51495 161.1349 25.08902 161.6170 21.43983 162.0992 17.82059 162.5813 14.14714 163.0634 10.27892 163.5455 5.440994 164.0276 1.404404 164.5097 0.7975920 164.9919 1.328094 165.4740 1.108978 165.9561 0.1315770 166.4382 2.134140 166.9203 4.260529 167.4024 6.727615 167.8846 9.479324 168.3667 12.20596 168.8488 14.38655 169.3309 15.96141 169.8130 16.56860 170.2952 16.80090 170.7773 17.31404 171.2594 18.65997 171.7415 20.21143 172.2236 21.46849 172.7057 22.46152 173.1879 23.48825 173.6700 24.69839 174.1521 26.10156 174.6342 27.70691 175.1163 29.86301 175.5984 32.06488 176.0806 33.63734 176.5627 34.58394 177.0448 35.33701 177.5269 36.43883 178.0090 37.65227 178.4911 38.42947 178.9733 38.49728 179.4554 38.00336 179.9375 37.16991 180.4196 36.02052 180.9017 34.48320 181.3838 32.45509 181.8660 29.98859 182.3481 27.15868 182.8302 23.86671 183.3123 20.27611 183.7944 16.70312 184.2766 13.09006 184.7587 9.663788 185.2408 6.590851 185.7229 3.894608 186.2050 1.522186 186.6871 0.6245420 187.1693 2.484100 187.6514 3.569168 188.1335 3.784058 188.6156 3.594528 189.0977 3.589417 189.5798 3.752853 190.0620 3.955002 190.5441 4.267639 191.0262 4.610916 191.5083 4.397125 191.9904 3.506332 192.4725 2.289154 192.9547 1.342316 193.4368 0.6725010 193.9189 1.3641000E-02 194.4010 0.7046360 194.8831 1.494247 195.3652 2.611786 195.8474 4.122467 196.3295 5.891922 196.8116 7.670914 197.2937 9.449524 197.7758 11.28419 198.2579 13.10408 198.7401 14.90065 199.2222 17.14619 199.7043 19.94989 200.1864 23.09190 200.6685 26.18520 201.1507 29.25955 201.6328 32.06647 202.1149 34.31551 202.5970 36.09207 203.0791 38.18925 203.5612 40.69807 204.0434 43.52246 204.5255 46.37817 205.0076 49.22723 205.4897 52.23294 205.9718 55.59842 206.4539 59.43274 206.9361 62.97353 207.4182 66.14105 207.9003 68.97456 208.3824 71.64951 208.8645 74.13954 209.3466 76.55846 209.8288 79.05933 210.3109 81.74670 210.7930 84.06538 211.2751 85.95828 211.7572 87.44803 212.2393 88.66960 212.7215 89.64142 213.2036 90.28534 213.6857 90.51598 214.1678 90.25139 214.6499 89.83443 215.1320 89.28954 215.6142 88.60344 216.0963 87.80688 216.5784 87.05807 217.0605 85.91803 217.5426 84.03964 218.0247 81.24277 218.5069 78.30405 218.9890 75.22878 219.4711 72.06384 219.9532 69.00797 220.4353 66.16574 220.9175 63.21609 221.3996 59.81892 221.8817 55.67635 222.3638 51.92552 222.8459 48.79819 223.3280 46.17494 223.8102 43.59093 224.2923 40.89604 224.7744 38.32155 225.2565 36.06795 225.7386 34.30457 226.2207 32.47461 226.7029 30.60482 227.1850 28.64130 227.6671 26.36402 228.1492 23.49427 228.6313 20.70962 229.1134 18.46236 229.5956 16.97401 230.0777 15.45507 230.5598 13.67442 231.0419 11.78743 231.5240 10.57468 232.0062 10.44468 232.4883 10.43513 232.9704 9.898376 233.4525 8.354118 233.9346 7.373444 234.4167 7.313438 234.8989 7.940681 235.3810 8.129326 235.8631 7.566795 236.3452 6.970627 236.8273 6.724495 237.3094 6.862877 237.7916 7.280426 238.2737 8.053871 238.7558 9.105392 239.2379 10.10880 239.7200 10.98251 240.2021 11.91641 240.6843 13.02611 241.1664 14.38440 241.6485 15.75223 242.1306 17.06212 242.6127 18.36544 243.0948 19.81823 243.5770 21.28488 244.0591 23.05341 244.5412 25.24052 245.0233 28.07893 245.5054 30.88070 245.9876 33.66917 246.4697 36.47871 246.9518 39.41588 247.4339 42.49376 247.9160 45.66631 248.3981 48.87572 248.8803 52.14629 249.3624 55.47093 249.8445 58.89847 250.3266 62.43799 250.8087 66.01698 251.2908 69.40179 251.7730 73.10192 252.2551 77.38831 252.7372 82.66210 253.2193 87.48403 253.7014 91.58790 254.1835 95.31268 254.6657 99.41504 255.1478 104.0784 255.6299 108.8002 256.1120 113.4240 256.5941 117.8851 257.0763 122.3351 257.5584 126.7519 258.0405 131.2226 258.5226 135.9077 259.0047 141.0410 259.4868 145.9932 259.9690 150.4140 260.4511 154.1235 260.9332 158.2170 261.4153 163.1800 261.8974 168.2051 262.3795 171.7440 262.8617 173.4066 263.3438 174.4837 263.8259 175.4730 264.3080 176.4927 264.7901 176.6060 265.2722 175.9258 265.7544 174.3260 266.2365 171.5379 266.7186 167.3544 267.2007 162.5835 267.6828 157.4273 268.1649 151.7951 268.6471 146.0007 269.1292 139.8825 269.6113 133.7565 270.0934 127.9956 270.5755 122.5655 271.0576 117.3622 271.5398 112.2685 272.0219 107.2491 272.5040 102.8785 272.9861 99.32618 273.4682 96.22565 273.9503 93.08561 274.4325 89.81355 274.9146 87.12067 275.3967 85.24235 275.8788 84.09473 276.3610 83.28158 276.8431 82.88531 277.3252 82.56641 277.8073 81.83579 278.2894 80.60152 278.7715 80.07314 279.2537 80.63286 279.7358 82.06632 280.2179 83.49268 280.7000 84.95087 281.1821 86.25633 281.6642 87.07889 282.1464 87.41290 282.6285 88.27704 283.1106 89.96241 283.5927 92.17788 284.0748 94.14487 284.5569 95.84467 285.0391 97.49107 285.5212 99.21770 286.0033 101.0255 286.4854 102.9950 286.9675 105.2464 287.4496 107.4849 287.9318 108.9847 288.4139 109.7421 288.8960 110.5043 289.3781 111.9437 289.8602 113.8679 290.3423 115.2119 290.8245 115.7876 291.3066 116.0095 291.7887 116.5595 292.2708 117.4022 292.7529 118.1359 293.2350 118.5896 293.7172 118.7603 294.1993 118.6270 294.6814 118.1866 295.1635 117.4741 295.6456 116.4848 296.1277 115.2463 296.6099 113.8796 297.0920 112.5852 297.5741 111.1925 298.0562 109.4074 298.5383 107.2448 299.0204 104.6785 299.5026 101.6864 299.9847 98.28979 300.4668 94.41928 300.9489 89.97315 301.4311 85.14538 301.9132 80.23815 302.3953 75.21607 302.8774 70.27383 303.3595 65.46600 303.8416 60.82493 304.3238 56.26447 304.8059 51.78342 305.2880 47.47134 305.7701 43.52803 306.2522 39.90063 306.7343 36.51709 307.2165 33.26564 307.6986 30.20501 308.1807 27.39321 308.6628 24.77623 309.1449 22.45518 309.6270 20.57460 310.1092 19.03255 310.5913 17.56847 311.0734 16.05584 311.5555 14.54014 312.0376 13.05122 312.5197 11.53132 313.0019 10.20143 313.4840 9.275330 313.9661 8.606384 314.4482 7.884605 314.9303 6.939072 315.4124 5.927429 315.8946 4.905838 316.3767 3.836815 316.8588 2.967987 317.3409 2.610382 317.8230 2.450073 318.3051 2.075409 318.7873 0.9825820 319.2694 2.5177000E-02 319.7515 0.6005170 320.2336 0.7038270 320.7157 0.6737980 321.1978 0.3167040 321.6800 1.1980000E-03 322.1621 5.2689001E-02 322.6442 0.9644320 323.1263 1.822609 323.6084 2.471420 324.0905 2.904518 324.5727 3.100815 325.0548 2.757751 325.5369 2.364952 326.0190 2.218323 326.5012 2.574295 326.9833 2.904030 327.4654 3.249695 327.9475 3.560547 328.4296 3.625549 328.9117 3.200882 329.3939 2.745018 329.8760 2.445061 330.3581 2.413727 330.8402 2.332352 331.3223 2.178551 331.8044 1.982521 332.2866 1.810974 332.7687 1.727219 333.2508 1.578850 333.7329 1.289894 334.2150 0.8068470 334.6971 0.4573140 335.1793 0.3330150 335.6614 0.2489320 336.1435 5.1879998E-02 336.6256 0.6607210 337.1077 1.248123 337.5898 1.664017 338.0720 1.937202 338.5541 2.581123 339.0362 3.753014 339.5183 4.962784 340.0004 5.645050 340.4825 5.688583 340.9647 6.077629 341.4468 7.090744 341.9289 8.500381 342.4110 9.517113 342.8931 10.06141 343.3752 10.67333 343.8574 11.84316 344.3395 13.52785 344.8216 14.87749 345.3037 15.74360 345.7858 16.36665 346.2679 17.09736 346.7501 17.94281 347.2322 18.91963 347.7143 20.13557 348.1964 21.50272 348.6785 22.75642 349.1607 23.90026 349.6428 24.94438 350.1249 25.94773 350.6070 26.88251 351.0891 27.67919 351.5713 28.26997 352.0534 28.71519 352.5355 29.08398 353.0176 29.37412 353.4997 29.65344 353.9818 29.98419 354.4640 30.33490 354.9461 30.68713 355.4282 31.17661 355.9103 31.47740 356.3924 31.16721 356.8745 30.37363 357.3567 29.60964 357.8388 29.18983 358.3209 28.90789 358.8030 28.62185 359.2851 28.37521 359.7672 27.93285 360.2494 26.98495 360.7315 25.76417 361.2136 24.71442 361.6957 24.25211 362.1778 23.78754 362.6599 22.97384 363.1421 21.73113 363.6242 20.55422 364.1063 19.73759 364.5884 18.99495 365.0705 18.03997 365.5526 16.67186 366.0348 15.23944 366.5169 13.66899 366.9990 11.99458 367.4811 10.73855 367.9632 10.42213 368.4453 10.21107 368.9275 9.626877 369.4096 8.233513 369.8917 7.054512 370.3738 6.144493 370.8559 5.456406 371.3380 4.881561 371.8202 4.494919 372.3023 4.114098 372.7844 3.647240 373.2665 3.034088 373.7487 2.592804 374.2308 2.371750 374.7129 2.268013 375.1950 2.164909 375.6771 2.088272 376.1592 1.922974 376.6414 1.554588 377.1235 0.9986190 377.6056 0.7312620 378.0877 0.8460160 378.5698 1.078575 379.0519 1.231644 379.5341 1.299606 380.0162 1.322205 380.4983 1.208725 380.9804 1.059952 381.4625 1.145119 381.9446 1.477493 382.4268 1.811890 382.9089 2.046822 383.3910 2.197456 383.8731 2.289665 384.3552 2.279877 384.8373 2.241425 385.3195 2.279556 385.8016 2.361000 386.2837 2.405640 386.7658 2.296463 387.2479 2.205063 387.7300 2.417053 388.2122 2.899490 388.6943 3.324409 389.1764 3.433914 389.6585 3.351357 390.1406 3.197136 390.6227 2.891960 391.1049 2.678955 391.5870 2.757690 392.0691 3.083122 392.5512 3.474487 393.0333 3.887894 393.5154 4.291176 393.9976 4.684669 394.4797 5.073608 394.9618 5.410927 395.4439 5.548431 395.9260 5.663986 396.4081 5.993813 396.8903 6.856255 397.3724 7.683670 397.8545 8.369270 398.3366 8.908318 398.8188 9.222717 399.3009 8.883873 399.7830 8.605858 400.2651 8.850021 400.7472 10.05514 401.2293 11.10828 401.7115 11.83334 402.1936 12.38567 402.6757 13.25506 403.1578 14.58149 403.6399 15.98909 404.1220 17.30487 404.6042 18.51093 405.0863 19.77209 405.5684 21.07923 406.0505 22.43109 406.5326 23.77785 407.0147 25.09943 407.4969 26.63995 407.9790 28.57529 408.4611 30.76786 408.9432 32.60268 409.4253 34.03637 409.9074 35.47499 410.3896 37.37589 410.8717 39.60255 411.3538 41.51818 411.8359 42.95131 412.3180 44.19093 412.8001 45.58792 413.2823 47.10603 413.7644 48.70973 414.2465 50.41098 414.7286 52.16273 415.2107 53.94250 415.6928 55.73302 416.1750 57.53423 416.6571 59.37377 417.1392 61.19941 417.6213 62.99309 418.1034 64.44568 418.5855 66.16393 419.0677 68.53129 419.5498 71.47049 420.0319 74.59636 420.5140 77.85892 420.9961 81.22479 421.4782 84.65170 421.9604 88.04176 422.4425 91.77229 422.9246 95.88202 423.4067 100.3453 423.8889 105.1908 424.3710 110.5726 424.8531 116.1379 425.3352 121.8650 425.8173 127.7493 426.2994 133.2070 426.7816 137.8923 427.2637 142.4448 427.7458 147.3153 428.2279 152.7963 428.7100 157.9650 429.1921 162.8357 429.6743 167.2953 430.1564 170.7165 430.6385 172.8951 431.1206 174.8139 431.6027 176.6511 432.0848 178.4574 432.5670 181.1557 433.0491 184.8744 433.5312 189.0032 434.0133 192.7942 434.4954 196.3753 434.9775 200.6246 435.4597 205.8071 435.9418 211.7032 436.4239 217.8590 436.9060 224.2545 437.3881 231.1060 437.8702 238.4713 438.3524 246.3889 438.8345 255.0794 439.3166 264.6644 439.7987 274.3228 440.2808 283.5012 440.7629 292.3387 441.2451 300.9578 441.7272 310.2187 442.2093 318.5378 442.6914 325.0548 443.1735 329.8425 443.6556 333.4571 444.1378 335.9620 444.6199 337.4654 445.1020 337.9515 445.5841 337.0408 446.0662 335.8801 446.5483 334.2365 447.0305 332.5186 447.5126 331.3957 447.9947 330.9381 448.4768 331.0047 448.9590 331.5198 449.4411 332.4767 449.9232 334.2003 450.4053 336.8189 450.8874 340.0314 451.3695 343.4351 451.8517 346.7838 452.3338 351.5469 452.8159 358.0716 453.2980 365.7454 453.7801 373.3513 454.2622 380.7645 454.7444 388.9788 455.2265 398.3895 455.7086 408.9561 456.1907 420.1968 456.6728 432.2785 457.1549 444.6879 457.6371 457.9273 458.1192 471.3095 458.6013 483.6182 459.0834 494.6278 459.5655 504.0822 460.0476 512.2628 460.5298 518.7189 461.0119 521.7579 461.4940 521.3703 461.9761 516.7727 462.4582 507.4667 462.9403 493.3398 463.4225 474.5250 463.9046 449.8527 464.3867 420.9381 464.8688 389.9245 465.3509 354.7667 465.8330 320.1089 466.3152 286.3994 466.7973 253.9545 467.2794 224.0421 467.7615 196.0511 468.2436 170.8469 468.7257 148.7318 469.2079 130.2212 469.6900 113.5114 470.1721 98.42388 470.6542 85.49030 471.1363 75.90545 471.6184 70.79989 472.1006 64.42226 472.5827 55.20793 473.0648 44.41885 473.5469 35.99316 474.0291 30.05530 474.5112 25.15916 474.9933 20.47823 475.4754 16.12476 475.9575 12.74732 476.4396 10.43161 476.9218 8.541054 477.4039 6.443245 477.8860 4.274704 478.3681 2.386971 478.8502 0.9365920 479.3323 0.1977310 479.8145 1.140144 480.2966 1.924057 480.7787 2.561256 481.2608 3.093315 481.7429 3.519989 482.2250 3.807823 482.7072 3.908821 483.1893 3.867973 483.6714 3.655922 484.1535 3.346001 484.6356 3.021637 485.1177 2.998940 485.5999 2.682419 486.0820 1.678665 486.5641 0.2119220 487.0462 0.8139800 487.5283 1.020966 488.0104 1.295815 488.4926 1.982529 488.9747 3.113640 489.4568 4.437744 489.9389 5.990303 490.4210 7.654556 490.9031 9.273155 491.3853 10.84712 491.8674 12.46000 492.3495 14.08221 492.8316 15.79100 493.3137 17.83842 493.7958 20.19859 494.2780 22.50350 494.7601 24.31516 495.2422 25.97095 495.7243 28.13308 496.2064 30.87403 496.6885 33.69530 497.1707 36.32249 497.6528 38.80359 498.1349 41.19627 498.6170 43.44324 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