#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 10:42:30 +0300 (Thu, 07 Jun 2018) $ #$Revision: 942 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100037.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_2100037 loop_ _publ_author_name 'Susse P' _publ_section_title ; Die kristallstruktur des botryogens Locality: Rammelsberg mine near Goslar, Germany ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 760 _journal_page_last 767 _journal_paper_doi 10.1107/S0567740868003171 _journal_volume 24 _journal_year 1968 _chemical_compound_source R070581 _chemical_formula_sum 'Fe1.08 H11.25 Mg0.2 Mn0.25 O16 S2 Zn0.47' _chemical_name_mineral Zincobotryogen _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 100.13 _cell_angle_gamma 90 _cell_length_a 10.526 _cell_length_b 17.872 _cell_length_c 7.136 _cell_volume 1321.502 _cod_original_formula_sum 'Zn.47 Mn.25 Mg.2 Fe1.08 S2 O16 H11.25' _cod_database_code 9007502 _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 R070581.rod _rod_data_source.block 3500000 _rod_database.code 2100037 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 9007502 COD http://www.crystallography.net/cod/9007502.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 154.9511 0.0000000E+00 155.4332 31.73877 155.9154 41.27148 156.3975 15.96729 156.8796 0.6860350 157.3617 49.46973 157.8438 67.53711 158.3259 67.64062 158.8080 13.77002 159.2902 25.71436 159.7723 31.07568 160.2544 2.921387 160.7365 29.86572 161.2186 67.33350 161.7007 101.8359 162.1829 125.5112 162.6650 121.0825 163.1471 116.6812 163.6292 126.5928 164.1113 155.1450 164.5934 182.1890 165.0756 195.1460 165.5577 201.0151 166.0398 212.3945 166.5219 236.0981 167.0040 265.8262 167.4861 300.4482 167.9683 350.1138 168.4504 384.6934 168.9325 367.1440 169.4146 313.5410 169.8967 280.7168 170.3788 323.8726 170.8610 395.7188 171.3431 445.8037 171.8252 445.3677 172.3073 431.1201 172.7894 431.6514 173.2715 446.0352 173.7537 463.8643 174.2358 476.6484 174.7179 487.9990 175.2000 504.0503 175.6821 525.6177 176.1642 554.0454 176.6464 595.2969 177.1285 650.8940 177.6106 704.1948 178.0927 740.2402 178.5748 761.4648 179.0569 775.3149 179.5390 774.9326 180.0212 771.9653 180.5033 790.7930 180.9854 840.4531 181.4675 893.9497 181.9496 914.4023 182.4317 905.7759 182.9139 891.5464 183.3960 885.2095 183.8781 884.4443 184.3602 882.3438 184.8423 874.5444 185.3244 868.1479 185.8066 878.1094 186.2887 904.1021 186.7708 933.1772 187.2529 951.8271 187.7350 962.9834 188.2171 978.6675 188.6993 1001.221 189.1814 1031.072 189.6635 1073.373 190.1456 1130.402 190.6277 1187.326 191.1098 1222.840 191.5920 1239.373 192.0741 1264.124 192.5562 1312.288 193.0383 1379.725 193.5204 1441.214 194.0025 1497.302 194.4847 1547.927 194.9668 1589.551 195.4489 1621.645 195.9310 1658.731 196.4131 1711.046 196.8952 1777.322 197.3774 1837.904 197.8595 1889.598 198.3416 1936.756 198.8237 1988.397 199.3058 2043.838 199.7879 2102.064 200.2701 2162.046 200.7522 2223.628 201.2343 2286.074 201.7164 2349.729 202.1985 2413.734 202.6806 2474.250 203.1628 2529.010 203.6449 2586.052 204.1270 2654.325 204.6091 2736.870 205.0912 2811.522 205.5733 2873.416 206.0555 2923.840 206.5376 2973.265 207.0197 3024.423 207.5018 3070.095 207.9839 3101.060 208.4660 3113.814 208.9482 3127.358 209.4303 3147.261 209.9124 3173.846 210.3945 3198.613 210.8766 3221.624 211.3587 3242.680 211.8409 3261.248 212.3230 3276.255 212.8051 3287.557 213.2872 3299.494 213.7693 3311.767 214.2514 3326.478 214.7336 3343.375 215.2157 3363.421 215.6978 3388.852 216.1799 3424.471 216.6620 3454.855 217.1441 3470.418 217.6263 3465.496 218.1084 3465.930 218.5905 3469.792 219.0726 3479.231 219.5547 3504.735 220.0368 3559.998 220.5190 3607.662 221.0011 3620.204 221.4832 3571.165 221.9653 3556.998 222.4474 3595.583 222.9295 3677.100 223.4117 3745.726 223.8938 3801.137 224.3759 3848.788 224.8580 3889.840 225.3401 3918.746 225.8222 3959.094 226.3043 4010.701 226.7865 4074.372 227.2686 4169.752 227.7507 4313.415 228.2328 4466.812 228.7149 4594.896 229.1970 4683.688 229.6792 4775.827 230.1613 4883.246 230.6434 5006.879 231.1255 5119.043 231.6076 5207.580 232.0897 5291.316 232.5719 5393.752 233.0540 5522.698 233.5361 5655.429 234.0182 5791.396 234.5003 5935.159 234.9824 6061.334 235.4646 6168.010 235.9467 6256.196 236.4288 6326.234 236.9109 6367.224 237.3930 6410.332 237.8751 6471.692 238.3573 6569.137 238.8394 6628.731 239.3215 6643.299 239.8036 6623.540 240.2857 6587.759 240.7678 6527.740 241.2500 6464.981 241.7321 6412.632 242.2142 6395.405 242.6963 6322.430 243.1784 6164.575 243.6605 5957.374 244.1427 5795.081 244.6248 5705.752 245.1069 5621.570 245.5890 5510.450 246.0711 5361.969 246.5532 5208.087 247.0353 5049.694 247.5175 4885.924 247.9996 4716.616 248.4817 4535.632 248.9638 4356.297 249.4459 4187.488 249.9280 4037.403 250.4102 3880.410 250.8923 3709.703 251.3744 3527.898 251.8565 3363.703 252.3386 3223.340 252.8207 3088.881 253.3029 2948.184 253.7850 2798.374 254.2671 2647.582 254.7492 2495.271 255.2313 2341.887 255.7134 2199.997 256.1956 2071.311 256.6777 1953.841 257.1598 1844.655 257.6419 1741.397 258.1240 1651.854 258.6061 1581.993 259.0883 1530.514 259.5704 1459.604 260.0525 1345.710 260.5346 1242.242 261.0167 1212.073 261.4988 1300.273 261.9810 1350.349 262.4631 1317.776 262.9452 1200.585 263.4273 1122.882 263.9094 1098.713 264.3915 1096.020 264.8737 1077.764 265.3558 1032.468 265.8379 1004.135 266.3200 1010.764 266.8021 1054.655 267.2842 1073.132 267.7664 1053.488 268.2485 1025.537 268.7306 1029.167 269.2127 1078.302 269.6948 1117.039 270.1769 1129.681 270.6591 1115.284 271.1412 1090.825 271.6233 1055.625 272.1054 1011.369 272.5875 955.8203 273.0696 884.8101 273.5518 818.6245 274.0339 764.9116 274.5160 724.9380 274.9981 681.8057 275.4802 636.7588 275.9623 586.5225 276.4445 524.1045 276.9266 445.1152 277.4087 374.1055 277.8908 324.8179 278.3729 298.3306 278.8550 259.5479 279.3372 205.8755 279.8193 144.2661 280.3014 80.69531 280.7835 11.96924 281.2656 37.94287 281.7477 49.50146 282.2298 21.64502 282.7119 16.76123 283.1941 39.94141 283.6762 76.70020 284.1583 107.3994 284.6404 132.7959 285.1225 145.9722 285.6046 136.8662 286.0868 107.5098 286.5689 90.70850 287.0510 88.90283 287.5331 96.01562 288.0152 105.2920 288.4973 116.6694 288.9795 123.5400 289.4616 120.2100 289.9437 108.3457 290.4258 97.38477 290.9079 86.68896 291.3900 79.45166 291.8722 86.27832 292.3543 105.8691 292.8364 116.8555 293.3185 102.2778 293.8006 68.83105 294.2827 41.96387 294.7649 23.51318 295.2470 11.08398 295.7291 2.507813 296.2112 2.556152 296.6933 6.649414 297.1754 12.45410 297.6576 18.35938 298.1397 17.32910 298.6218 5.729492 299.1039 2.752441 299.5860 15.32617 300.0681 54.45166 300.5503 90.63525 301.0324 111.7520 301.5145 120.3379 301.9966 118.2466 302.4787 103.4907 302.9608 86.32910 303.4430 76.73877 303.9251 74.03906 304.4072 76.01367 304.8893 84.84424 305.3714 96.42578 305.8535 104.7007 306.3357 108.1162 306.8178 111.4819 307.2999 121.3115 307.7820 134.9819 308.2641 145.5757 308.7462 143.9683 309.2284 140.1870 309.7105 145.7925 310.1926 163.9282 310.6747 184.0493 311.1568 195.8560 311.6389 203.5664 312.1211 216.2393 312.6032 248.6548 313.0853 281.4468 313.5674 296.2026 314.0495 285.1323 314.5316 277.5640 315.0138 291.0078 315.4959 319.6372 315.9780 352.9526 316.4601 392.6758 316.9422 430.8398 317.4243 461.5522 317.9065 482.8428 318.3886 503.2036 318.8707 522.3975 319.3528 543.5801 319.8349 571.8486 320.3170 620.7661 320.7992 667.1816 321.2813 696.6343 321.7634 700.2192 322.2455 716.3384 322.7276 768.9995 323.2097 837.4092 323.6919 892.6509 324.1740 906.1724 324.6561 924.3164 325.1382 965.7451 325.6203 1038.538 326.1024 1106.203 326.5845 1164.634 327.0667 1215.073 327.5488 1259.230 328.0309 1288.870 328.5130 1319.802 328.9951 1354.279 329.4772 1390.512 329.9594 1438.027 330.4415 1508.514 330.9236 1585.485 331.4057 1649.229 331.8878 1679.457 332.3699 1722.248 332.8521 1794.807 333.3342 1904.896 333.8163 1983.437 334.2984 2006.073 334.7805 2016.544 335.2626 2064.996 335.7448 2181.580 336.2269 2278.131 336.7090 2329.149 337.1911 2333.404 337.6732 2364.360 338.1553 2431.121 338.6375 2512.030 339.1196 2587.138 339.6017 2659.834 340.0838 2727.881 340.5659 2790.007 341.0480 2843.880 341.5302 2881.708 342.0123 2898.522 342.4944 2913.572 342.9765 2944.466 343.4586 2992.970 343.9407 3054.218 344.4229 3134.071 344.9050 3220.347 345.3871 3259.727 345.8692 3246.387 346.3513 3225.760 346.8334 3241.450 347.3156 3289.708 347.7977 3325.173 348.2798 3335.308 348.7619 3331.876 349.2440 3344.306 349.7261 3371.346 350.2083 3389.776 350.6904 3376.947 351.1725 3343.904 351.6546 3321.518 352.1367 3319.759 352.6188 3320.977 353.1010 3298.499 353.5831 3255.555 354.0652 3211.031 354.5473 3173.664 355.0294 3143.151 355.5115 3122.217 355.9937 3117.901 356.4758 3105.297 356.9579 3056.297 357.4400 2981.312 357.9221 2906.157 358.4042 2834.038 358.8864 2774.128 359.3685 2740.878 359.8506 2744.192 360.3327 2743.369 360.8148 2702.580 361.2969 2642.554 361.7791 2600.913 362.2612 2614.522 362.7433 2634.755 363.2254 2629.396 363.7075 2586.942 364.1896 2551.034 364.6718 2539.459 365.1539 2544.453 365.6360 2555.471 366.1181 2568.028 366.6002 2584.393 367.0823 2606.162 367.5645 2634.604 368.0466 2664.406 368.5287 2681.591 369.0108 2703.812 369.4929 2748.418 369.9750 2856.752 370.4571 2945.334 370.9392 2992.032 371.4214 2994.353 371.9035 3015.680 372.3856 3064.049 372.8677 3122.473 373.3498 3179.716 373.8319 3237.420 374.3141 3290.303 374.7962 3335.144 375.2783 3373.730 375.7604 3418.789 376.2425 3471.271 376.7246 3528.743 377.2068 3591.891 377.6889 3665.501 378.1710 3724.883 378.6531 3760.236 379.1352 3784.098 379.6173 3838.793 380.0995 3933.322 380.5816 4019.469 381.0637 4061.384 381.5458 4061.062 382.0279 4081.679 382.5100 4134.177 382.9922 4197.031 383.4743 4234.247 383.9564 4246.394 384.4385 4251.494 384.9206 4263.157 385.4027 4275.123 385.8849 4265.146 386.3670 4228.272 386.8491 4188.789 387.3312 4186.939 387.8133 4208.007 388.2954 4207.554 388.7776 4154.022 389.2597 4073.643 389.7418 3995.554 390.2239 3921.112 390.7060 3845.659 391.1881 3764.957 391.6703 3680.174 392.1524 3593.775 392.6345 3502.367 393.1166 3412.032 393.5987 3329.617 394.0808 3254.189 394.5630 3175.679 395.0451 3095.100 395.5272 3005.927 396.0093 2904.278 396.4914 2764.810 396.9735 2638.784 397.4557 2548.838 397.9378 2486.900 398.4199 2417.962 398.9020 2329.405 399.3841 2236.392 399.8662 2146.544 400.3484 2062.903 400.8305 1979.069 401.3126 1892.117 401.7947 1804.912 402.2768 1724.317 402.7589 1657.868 403.2411 1588.480 403.7232 1508.705 404.2053 1413.094 404.6874 1329.243 405.1695 1263.053 405.6516 1203.062 406.1338 1131.282 406.6159 1042.458 407.0980 957.4302 407.5801 881.3862 408.0622 813.8271 408.5443 759.0376 409.0265 720.5908 409.5086 681.7778 409.9907 618.6465 410.4728 531.5254 410.9549 461.2217 411.4370 422.0542 411.9192 402.7505 412.4013 375.8691 412.8834 341.6714 413.3655 304.1118 413.8476 265.4238 414.3297 225.9722 414.8119 185.6353 415.2939 143.9448 415.7761 101.8936 416.2582 52.70312 416.7403 0.8364260 417.2224 36.30615 417.7045 34.83252 418.1866 21.14746 418.6688 23.92188 419.1509 50.05908 419.6330 79.04492 420.1151 104.0977 420.5972 122.3643 421.0793 129.4106 421.5615 106.1235 422.0436 85.58203 422.5257 89.26514 423.0078 121.0176 423.4899 142.7163 423.9720 135.4678 424.4542 116.9634 424.9363 103.2773 425.4184 105.8003 425.9005 102.9868 426.3826 88.43311 426.8647 63.05469 427.3469 41.32373 427.8290 24.39014 428.3111 9.880859 428.7932 1.883301 429.2753 2.099609 429.7574 18.87305 430.2396 58.06982 430.7217 112.6406 431.2038 163.7881 431.6859 209.7593 432.1680 258.6465 432.6501 317.4741 433.1323 387.3232 433.6144 445.8857 434.0965 490.0864 434.5786 530.0249 435.0607 571.9478 435.5428 617.0464 436.0250 686.0137 436.5071 803.7197 436.9892 946.8599 437.4713 1046.874 437.9534 1103.118 438.4355 1161.828 438.9177 1268.402 439.3998 1407.365 439.8819 1545.315 440.3640 1676.054 440.8461 1800.846 441.3282 1915.067 441.8104 2022.458 442.2925 2137.896 442.7746 2268.455 443.2567 2411.926 443.7388 2566.393 444.2209 2736.030 444.7031 2906.978 445.1852 3070.196 445.6673 3231.133 446.1494 3399.939 446.6315 3589.386 447.1136 3775.455 447.5958 3945.656 448.0779 4092.108 448.5600 4254.054 449.0421 4460.971 449.5242 4668.219 450.0063 4835.371 450.4885 4930.428 450.9706 5036.291 451.4527 5174.909 451.9348 5337.608 452.4169 5467.172 452.8990 5561.048 453.3812 5630.132 453.8633 5677.691 454.3454 5702.487 454.8275 5719.918 455.3096 5732.287 455.7917 5736.031 456.2739 5725.152 456.7560 5699.701 457.2381 5659.517 457.7202 5604.609 458.2023 5534.721 458.6844 5445.799 459.1666 5334.354 459.6487 5223.458 460.1308 5131.877 460.6129 5056.337 461.0950 4988.106 461.5771 4939.550 462.0592 4886.366 462.5414 4804.052 463.0235 4694.699 463.5056 4571.000 463.9877 4417.473 464.4698 4265.956 464.9519 4144.319 465.4341 4080.305 465.9162 4008.806 466.3983 3904.980 466.8804 3778.397 467.3625 3651.307 467.8446 3516.189 468.3268 3388.960 468.8089 3281.556 469.2910 3205.332 469.7731 3102.090 470.2552 2949.942 470.7373 2785.657 471.2195 2645.938 471.7016 2542.397 472.1837 2438.688 472.6658 2325.158 473.1479 2206.176 473.6300 2108.492 474.1122 2036.250 474.5943 1967.179 475.0764 1883.833 475.5585 1790.570 476.0406 1711.876 476.5227 1652.402 477.0049 1598.971 477.4870 1527.979 477.9691 1443.782 478.4512 1371.705 478.9333 1328.344 479.4154 1306.174 479.8976 1290.593 480.3797 1279.744 480.8618 1271.582 481.3439 1263.237 481.8260 1260.638 482.3081 1270.919 482.7903 1312.269 483.2724 1346.342 483.7545 1340.594 484.2366 1308.975 484.7187 1300.496 485.2008 1349.015 485.6830 1411.244 486.1651 1464.348 486.6472 1498.544 487.1293 1539.421 487.6114 1596.069 488.0935 1659.903 488.5757 1717.822 489.0578 1759.984 489.5399 1810.777 490.0220 1877.184 490.5041 1959.193 490.9862 2044.628 491.4684 2136.444 491.9505 2225.104 492.4326 2302.629 492.9147 2369.650 493.3968 2423.181 493.8789 2456.809 494.3611 2487.198 494.8432 2555.710 495.3253 2658.052 495.8074 2747.539 496.2895 2789.434 496.7716 2804.334 497.2538 2838.988 497.7359 2897.150 498.2180 2941.033 498.7001 2928.485 499.1822 2882.796 499.6643 2838.680 500.1465 2812.938 500.6286 2786.777 501.1107 2758.386 501.5928 2723.743 502.0749 2664.217 502.5570 2561.516 503.0392 2440.586 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1145.218 366.7441 1145.700 358.1201 1146.182 352.1538 1146.665 352.3574 1147.147 359.3281 1147.629 366.8442 1148.111 371.1943 1148.593 373.4160 1149.075 372.9932 1149.557 372.2812 1150.039 375.8574 1150.521 383.7173 1151.004 390.5776 1151.486 396.6465 1151.968 395.1748 1152.450 367.2617 1152.932 339.6934 1153.414 339.5151 1153.896 367.3618 1154.378 378.6772 1154.860 371.4800 1155.343 363.3003 1155.825 361.5186 1156.307 362.2227 1156.789 357.7822 1157.271 353.3018 1157.753 356.8101 1158.235 374.1235 1158.717 392.3521 1159.199 410.7778 1159.682 431.5723 1160.164 458.4229 1160.646 487.8911 1161.128 505.2896 1161.610 517.1738 1162.092 550.8813 1162.574 646.0679 1163.056 720.5845 1163.539 750.2505 1164.021 771.0386 1164.503 837.9243 1164.985 936.9287 1165.467 1017.998 1165.949 1074.130 1166.431 1157.619 1166.913 1318.781 1167.396 1484.934 1167.878 1625.553 1168.360 1748.513 1168.842 1876.582 1169.324 2010.211 1169.806 2155.996 1170.288 2322.467 1170.770 2486.985 1171.252 2633.223 1171.734 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