#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:37 +0300 (Thu, 26 Apr 2018) $ #$Revision: 477 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100007.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_2100007 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 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 R060111.rod _rod_data_source.block 3500000 _rod_database.code 2100007 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 145.0582 0.0000000E+00 145.5403 0.3614390 146.0224 0.4582210 146.5045 0.1376150 146.9866 1.4456000E-02 147.4688 0.1439950 147.9509 0.4082780 148.4330 0.6141170 148.9151 0.7707460 149.3972 0.8471450 149.8793 0.7382870 150.3615 0.5636600 150.8436 0.4645730 151.3257 0.5141580 151.8078 0.7040600 152.2899 0.9441810 152.7720 1.238737 153.2542 1.373856 153.7363 1.176037 154.2184 0.8096920 154.7005 0.5143030 155.1826 0.4645560 155.6647 0.6317810 156.1469 0.7793430 156.6290 0.9546410 157.1111 1.003180 157.5932 0.8079410 158.0753 0.4649520 158.5574 0.1634200 159.0396 6.7171000E-02 159.5217 0.2034420 160.0038 0.4027670 160.4859 0.8262540 160.9680 1.183798 161.4501 1.267637 161.9323 1.117035 162.4144 0.9151040 162.8965 0.8265060 163.3786 0.8869920 163.8607 0.8883860 164.3428 0.7899780 164.8250 0.6978570 165.3071 0.6311150 165.7892 0.6221990 166.2713 0.8340490 166.7534 1.053596 167.2355 1.098141 167.7177 1.093640 168.1998 1.209699 168.6819 1.368049 169.1640 1.461153 169.6461 1.390806 170.1282 1.217834 170.6104 1.119249 171.0925 1.072374 171.5746 1.015143 172.0567 0.9450850 172.5388 0.8673260 173.0209 0.7761630 173.5031 0.6143420 173.9852 0.4916390 174.4673 0.5643000 174.9494 0.8127000 175.4315 1.034723 175.9136 1.005622 176.3958 0.7413440 176.8779 0.6350120 177.3600 0.9412600 177.8421 1.253490 178.3242 1.318794 178.8063 1.140144 179.2885 0.8992050 179.7706 0.7835290 180.2527 0.8187430 180.7348 0.8702610 181.2169 0.9747530 181.6990 1.059776 182.1812 1.095337 182.6633 1.073374 183.1454 0.9925190 183.6275 0.8229610 184.1096 0.4306010 184.5917 0.2492280 185.0738 0.5086710 185.5560 0.7886920 186.0381 0.7510600 186.5202 0.3288280 187.0023 0.2500590 187.4844 0.5991700 187.9665 0.6023550 188.4487 0.5234970 188.9308 0.3042870 189.4129 3.6398001E-02 189.8950 0.2195450 190.3771 0.4408230 190.8592 0.6006310 191.3414 0.6349330 191.8235 0.4782040 192.3056 0.3189470 192.7877 9.7746000E-02 193.2698 9.3215004E-02 193.7519 8.3429001E-02 194.2341 0.2194530 194.7162 0.6281080 195.1983 0.7129510 195.6804 0.3887210 196.1625 0.1349050 196.6446 0.1332750 197.1268 0.3072710 197.6089 0.4958310 198.0910 0.6661550 198.5731 0.7941760 199.0552 0.8501940 199.5373 0.8360580 200.0195 0.7707620 200.5016 0.5724910 200.9837 0.2938280 201.4658 0.2259340 201.9479 0.5717070 202.4300 1.056972 202.9122 1.430285 203.3943 1.666967 203.8764 1.733027 204.3585 1.489790 204.8406 0.9376840 205.3227 0.5757270 205.8048 0.6406060 206.2870 0.8612660 206.7691 1.095969 207.2512 1.324239 207.7333 1.481009 208.2154 1.433432 208.6975 1.119140 209.1797 0.9733220 209.6618 1.332075 210.1439 1.703954 210.6260 1.773277 211.1081 1.503098 211.5902 1.137652 212.0724 1.000504 212.5545 1.174581 213.0366 1.332262 213.5187 1.441686 214.0008 1.535206 214.4829 1.665575 214.9651 1.828355 215.4472 1.941659 215.9293 1.856791 216.4114 1.396167 216.8935 1.105541 217.3756 0.9820750 217.8578 0.9990020 218.3399 1.226221 218.8220 1.638171 219.3041 2.048154 219.7862 2.151418 220.2683 1.691751 220.7505 1.412601 221.2326 1.315248 221.7147 1.372707 222.1968 1.696612 222.6789 2.268104 223.1610 2.771917 223.6432 2.704071 224.1253 1.548803 224.6074 0.8862170 225.0895 1.065180 225.5716 1.534994 226.0537 1.821446 226.5358 1.811043 227.0180 1.659200 227.5001 1.580274 227.9822 1.616678 228.4643 1.588054 228.9464 1.352259 229.4285 1.107313 229.9107 1.115474 230.3928 1.442092 230.8749 1.841489 231.3570 1.980150 231.8391 1.833651 232.3212 1.722083 232.8034 1.711394 233.2855 1.755466 233.7676 1.819285 234.2497 1.906005 234.7318 1.949680 235.2139 1.806611 235.6961 1.505359 236.1782 1.335117 236.6603 1.450093 237.1424 1.713900 237.6245 1.942390 238.1066 2.128524 238.5888 2.230737 239.0709 2.119035 239.5530 1.867576 240.0351 1.722897 240.5172 1.837701 240.9993 2.099340 241.4815 2.282035 241.9636 2.336435 242.4457 2.401404 242.9278 2.631401 243.4099 2.953150 243.8920 3.212691 244.3742 3.325449 244.8563 3.310032 245.3384 3.276196 245.8205 3.290609 246.3026 3.205045 246.7847 2.811663 247.2668 2.299047 247.7490 1.967414 248.2311 1.996816 248.7132 2.265287 249.1953 2.501296 249.6774 2.743674 250.1595 2.856701 250.6417 2.696507 251.1238 2.406285 251.6059 2.184231 252.0880 2.129021 252.5701 2.192131 253.0522 2.290762 253.5344 2.498700 254.0165 2.578005 254.4986 2.354558 254.9807 2.033497 255.4628 1.845760 255.9449 1.903640 256.4271 2.095881 256.9092 2.154489 257.3913 1.985980 257.8734 1.865761 258.3555 1.918455 258.8376 1.994332 259.3198 1.905964 259.8019 1.580958 260.2840 1.192030 260.7661 1.115355 261.2482 1.547559 261.7303 1.926501 262.2125 2.280627 262.6946 2.514460 263.1767 2.493412 263.6588 2.192241 264.1409 1.777809 264.6230 1.554070 265.1052 1.604786 265.5873 1.632902 266.0694 1.621783 266.5515 1.594304 267.0336 1.572136 267.5157 1.560233 267.9979 1.507014 268.4800 1.302861 268.9621 0.7619680 269.4442 0.5064150 269.9263 0.7107370 270.4084 1.019388 270.8906 1.244696 271.3727 1.340261 271.8548 1.325439 272.3369 1.199918 272.8190 0.8691680 273.3011 0.7609040 273.7833 1.062229 274.2654 1.386080 274.7475 1.523158 275.2296 1.464487 275.7117 1.309160 276.1938 1.140560 276.6760 0.9396590 277.1581 0.8491250 277.6402 0.8715450 278.1223 0.9720430 278.6044 1.215845 279.0865 1.542467 279.5686 1.772666 280.0508 1.741257 280.5329 1.439583 281.0150 1.313435 281.4971 1.433540 281.9792 1.622173 282.4613 1.900167 282.9435 2.197642 283.4256 2.348769 283.9077 2.223933 284.3898 1.872188 284.8719 1.734578 285.3540 2.017055 285.8362 2.224922 286.3183 2.209952 286.8004 2.045171 287.2825 1.844479 287.7646 1.657145 288.2467 1.500001 288.7289 1.436526 289.2110 1.526064 289.6931 1.629416 290.1752 1.750374 290.6573 1.866696 291.1394 1.953084 291.6216 2.000764 292.1037 2.002905 292.5858 1.937978 293.0679 1.786073 293.5500 1.610370 294.0321 1.313505 294.5143 1.040280 294.9964 0.9988470 295.4785 1.243316 295.9606 1.576187 296.4427 1.721335 296.9248 1.615635 297.4070 1.488342 297.8891 1.280249 298.3712 1.092540 298.8533 1.053713 299.3354 1.171178 299.8175 1.288670 300.2997 1.236916 300.7818 0.9781290 301.2639 0.7998320 301.7460 0.7720160 302.2281 0.7693150 302.7102 0.6779850 303.1924 0.5108580 303.6745 0.3972780 304.1566 0.4502700 304.6387 0.6612170 305.1208 0.8055690 305.6029 0.9143250 306.0851 0.9380830 306.5672 0.8000010 307.0493 0.5515380 307.5314 0.3163370 308.0135 0.1491130 308.4956 5.8084000E-02 308.9778 8.6952001E-02 309.4599 0.3155560 309.9420 0.5419940 310.4241 0.7667650 310.9062 0.9399810 311.3883 0.9196290 311.8705 0.6157840 312.3526 0.1873280 312.8347 1.7642001E-02 313.3168 0.2341670 313.7989 0.3612550 314.2810 0.1832330 314.7632 9.3604997E-02 315.2453 0.1538930 315.7274 9.7726002E-02 316.2095 0.4205060 316.6916 0.4634830 317.1737 0.1367730 317.6559 6.8921998E-02 318.1380 6.0325000E-02 318.6201 4.8339002E-02 319.1022 0.2109180 319.5843 0.4091530 320.0664 0.5308950 320.5485 0.4385940 321.0306 0.1108520 321.5128 6.3513003E-02 321.9949 0.2463670 322.4770 8.9902997E-02 322.9591 0.2979190 323.4412 0.3674300 323.9233 8.9918002E-02 324.4055 0.1186960 324.8876 5.9797000E-02 325.3697 1.0115000E-02 325.8518 0.2920900 326.3339 9.1555998E-02 326.8160 0.2046120 327.2982 0.2293270 327.7803 0.3782180 328.2624 0.2580920 328.7445 0.2215040 329.2266 0.4612670 329.7087 0.5466980 330.1909 0.3955440 330.6730 0.5520900 331.1551 0.2013180 331.6372 0.2182200 332.1193 0.3547510 332.6014 0.5204570 333.0836 0.5831960 333.5657 0.5006160 334.0478 0.4304130 334.5299 0.3953540 335.0120 0.3639050 335.4941 0.2982290 335.9763 0.1985200 336.4584 0.1080900 336.9405 7.3793001E-02 337.4226 0.1028400 337.9047 9.8433003E-02 338.3868 3.7381999E-02 338.8690 3.1332001E-02 339.3511 9.4232000E-02 339.8332 0.1453660 340.3153 0.1676550 340.7974 0.1467680 341.2795 9.4325997E-02 341.7617 7.9286002E-02 342.2438 0.1937450 342.7259 0.2325360 343.2080 7.3215000E-02 343.6901 0.1722360 344.1722 0.3161970 344.6544 0.2780880 345.1365 0.1617800 345.6186 0.1867200 346.1007 0.5439550 346.5828 0.7594790 347.0649 0.7552110 347.5471 0.6377760 348.0292 0.4436140 348.5113 0.2033650 348.9934 1.4279000E-02 349.4755 1.3110000E-03 349.9576 0.2356650 350.4398 0.3639770 350.9219 0.3262110 351.4040 0.2552420 351.8861 0.1965460 352.3682 0.1629260 352.8503 0.1715720 353.3325 0.2450080 353.8146 0.3743480 354.2967 0.4165530 354.7788 0.2629200 355.2609 0.1466570 355.7430 9.3925998E-02 356.2252 0.1141240 356.7073 0.2519870 357.1894 0.5319010 357.6715 0.8563700 358.1536 0.9736560 358.6357 0.6820200 359.1179 0.4819890 359.5999 0.4447730 360.0821 0.4647520 360.5642 0.4547300 361.0463 0.3984520 361.5284 0.3428760 362.0105 0.3626040 362.4926 0.5096190 362.9748 0.5260040 363.4569 0.2698790 363.9390 2.4662999E-02 364.4211 0.1032670 364.9032 0.1162810 365.3853 4.5899000E-02 365.8675 0.1015330 366.3496 0.3101880 366.8317 0.4222000 367.3138 0.3639200 367.7959 0.2965990 368.2780 0.2058360 368.7602 0.1431420 369.2423 0.1919630 369.7244 0.3929010 370.2065 0.6515560 370.6886 0.7742200 371.1707 0.7000270 371.6529 0.6459240 372.1350 0.6713860 372.6171 0.7000980 373.0992 0.6941540 373.5813 0.6536260 374.0634 0.5716570 374.5456 0.3789560 375.0277 5.8444999E-02 375.5098 1.2214000E-02 375.9919 0.4146330 376.4740 0.8468560 376.9561 1.107978 377.4383 1.199346 377.9204 1.131975 378.4025 0.8612660 378.8846 0.4642630 379.3667 0.1368370 379.8488 0.1554560 380.3310 0.2898710 380.8131 0.1438850 381.2952 0.1219330 381.7773 0.3586870 382.2594 0.5453640 382.7415 0.6774900 383.2237 0.7336860 383.7058 0.7167900 384.1879 0.7218170 384.6700 0.8646340 385.1521 0.9507920 385.6342 0.7409110 386.1164 0.2630650 386.5985 9.1604002E-02 387.0806 2.3080001E-03 387.5627 0.3580240 388.0448 0.5731910 388.5269 0.5842010 389.0091 0.5373450 389.4912 0.5354150 389.9733 0.5580540 390.4554 0.5586430 390.9375 0.5305520 391.4196 0.4737930 391.9018 0.3509700 392.3839 0.1754360 392.8660 8.0580004E-02 393.3481 0.1442690 393.8302 0.3064940 394.3123 0.4541570 394.7945 0.5991150 395.2766 0.6989780 395.7587 0.7453730 396.2408 0.7330520 396.7229 0.6130960 397.2050 0.3582190 397.6872 0.1258450 398.1693 0.1144050 398.6514 0.3522470 399.1335 0.5201040 399.6156 0.5548620 400.0977 0.5443940 400.5798 0.5828860 401.0620 0.6640320 401.5441 0.6811990 402.0262 0.5564970 402.5083 0.3205500 402.9904 0.1332590 403.4725 5.7314001E-02 403.9547 0.1429490 404.4368 3.5349999E-03 404.9189 0.2129590 405.4010 0.2711950 405.8831 0.1083680 406.3652 5.9896000E-02 406.8474 0.1206610 407.3295 0.9020360 407.8116 1.284205 408.2937 0.9681290 408.7758 0.5651870 409.2579 0.3957300 409.7401 0.4507920 410.2222 0.5751270 410.7043 0.6604100 411.1864 0.7111140 411.6685 0.7682910 412.1506 0.8581400 412.6328 0.9188240 413.1149 0.9295530 413.5970 0.9130390 414.0791 0.8916600 414.5612 0.8740100 415.0433 0.8590380 415.5255 0.8381400 416.0076 0.7985540 416.4897 0.7975110 416.9718 0.8416240 417.4539 0.9236620 417.9360 1.060730 418.4182 1.238774 418.9003 1.418823 419.3824 1.602295 419.8645 1.763306 420.3466 1.770900 420.8287 1.556884 421.3109 1.327421 421.7930 1.098449 422.2751 0.9207800 422.7572 0.8838250 423.2393 1.027164 423.7214 1.261519 424.2036 1.524555 424.6857 1.811001 425.1678 2.022889 425.6499 2.115491 426.1320 2.151930 426.6141 2.194896 427.0963 2.242152 427.5784 2.271094 428.0605 2.230215 428.5426 2.181097 429.0247 2.225807 429.5068 2.372603 429.9890 2.551986 430.4711 2.722233 430.9532 2.893690 431.4353 3.101366 431.9174 3.428061 432.3995 3.685624 432.8817 3.690640 433.3638 3.543999 433.8459 3.502405 434.3280 3.653165 434.8101 3.887223 435.2922 4.053170 435.7744 4.124466 436.2565 4.234895 436.7386 4.386826 437.2207 4.579570 437.7028 4.891531 438.1849 5.260939 438.6671 5.467497 439.1492 5.282187 439.6313 4.777730 440.1134 4.620147 440.5955 5.209361 441.0776 5.661272 441.5598 5.869674 442.0418 5.900010 442.5240 5.775971 443.0061 5.523991 443.4882 5.235651 443.9703 5.027992 444.4524 4.905092 444.9345 4.825741 445.4167 4.869087 445.8988 4.854972 446.3809 4.649156 446.8630 4.352836 447.3451 4.154191 447.8272 4.175726 448.3094 4.324013 448.7915 4.347989 449.2736 4.180915 449.7557 4.080450 450.2378 4.195165 450.7199 4.341666 451.2021 4.378820 451.6842 4.295291 452.1663 4.200777 452.6484 4.134858 453.1305 4.119497 453.6126 4.311462 454.0948 4.845976 454.5769 5.282670 455.0590 5.143261 455.5411 4.720088 456.0232 4.539553 456.5053 4.845740 456.9875 5.250072 457.4696 5.427420 457.9517 5.419396 458.4338 5.428526 458.9159 5.533934 459.3980 5.648552 459.8802 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