#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:35:52 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1177 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100055.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_2100055 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 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 R070581.rod _rod_data_source.block 3500000 _rod_database.code 2100055 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 152.6555 0.0000000E+00 153.1376 14.00195 153.6197 22.35156 154.1018 43.97217 154.5840 76.77393 155.0661 53.11523 155.5482 17.95410 156.0303 5.020996 156.5124 15.08154 156.9945 14.92529 157.4767 6.281738 157.9588 47.43408 158.4409 68.92041 158.9230 39.98682 159.4051 5.105957 159.8872 9.627441 160.3694 0.6230470 160.8515 21.84717 161.3336 47.42578 161.8157 76.81982 162.2978 106.6025 162.7799 136.3018 163.2621 166.2778 163.7442 198.3760 164.2263 233.2964 164.7084 266.9072 165.1905 288.5864 165.6726 278.6025 166.1548 288.0391 166.6369 343.9521 167.1190 413.1694 167.6011 456.1270 168.0832 451.1245 168.5653 411.7646 169.0475 405.4453 169.5296 479.5254 170.0117 538.3906 170.4938 556.5547 170.9759 549.5098 171.4580 545.6182 171.9402 564.5332 172.4223 605.6104 172.9044 637.1060 173.3865 644.2114 173.8686 657.9551 174.3507 698.6147 174.8329 760.1792 175.3150 816.9458 175.7971 846.3325 176.2792 844.8843 176.7613 856.4097 177.2434 898.8779 177.7256 940.7202 178.2077 952.0835 178.6898 931.1812 179.1719 911.6982 179.6540 931.5767 180.1361 992.7563 180.6183 1043.491 181.1004 1067.890 181.5825 1082.871 182.0646 1111.216 182.5467 1159.094 183.0289 1209.815 183.5110 1239.652 183.9931 1251.621 184.4752 1269.193 184.9573 1303.517 185.4394 1349.292 185.9216 1395.249 186.4037 1441.290 186.8858 1483.307 187.3679 1510.493 187.8500 1523.506 188.3321 1552.175 188.8143 1629.711 189.2964 1748.063 189.7785 1841.266 190.2606 1878.742 190.7427 1899.978 191.2248 1935.730 191.7070 1988.189 192.1891 2046.954 192.6712 2103.293 193.1533 2156.910 193.6354 2210.489 194.1175 2271.140 194.5997 2328.077 195.0818 2375.157 195.5639 2411.035 196.0460 2436.848 196.5281 2448.561 197.0102 2434.858 197.4924 2442.042 197.9745 2486.015 198.4566 2547.331 198.9387 2617.274 199.4208 2693.430 199.9029 2768.035 200.3851 2825.371 200.8672 2854.072 201.3493 2885.218 201.8314 2925.217 202.3135 2968.478 202.7956 3009.467 203.2778 3045.580 203.7599 3079.004 204.2420 3116.647 204.7241 3165.200 205.2062 3209.177 205.6883 3248.544 206.1705 3281.981 206.6526 3309.308 207.1347 3330.598 207.6168 3344.362 208.0989 3343.009 208.5810 3301.836 209.0632 3271.546 209.5453 3270.076 210.0274 3282.990 210.5095 3282.044 210.9916 3253.607 211.4737 3202.749 211.9559 3175.851 212.4380 3199.351 212.9201 3215.787 213.4022 3205.335 213.8843 3175.137 214.3664 3144.543 214.8486 3127.446 215.3307 3122.714 215.8128 3101.906 216.2949 3045.383 216.7770 2995.559 217.2591 2967.488 217.7413 2960.540 218.2234 2969.668 218.7055 2993.229 219.1876 3031.179 219.6697 3068.170 220.1518 3106.826 220.6340 3142.531 221.1161 3171.050 221.5982 3194.012 222.0803 3220.918 222.5624 3259.393 223.0446 3312.499 223.5267 3378.770 224.0088 3459.657 224.4909 3541.850 224.9730 3610.714 225.4551 3670.735 225.9373 3739.222 226.4194 3842.050 226.9015 3976.471 227.3836 4092.083 227.8657 4174.381 228.3478 4250.131 228.8300 4340.022 229.3121 4444.103 229.7942 4566.216 230.2763 4728.213 230.7584 4918.647 231.2405 5075.707 231.7227 5172.306 232.2048 5239.569 232.6869 5313.396 233.1690 5397.400 233.6511 5478.357 234.1332 5536.314 234.6154 5580.567 235.0975 5639.789 235.5796 5754.963 236.0617 5877.225 236.5438 5925.895 237.0259 5883.289 237.5081 5818.610 237.9902 5786.468 238.4723 5772.857 238.9544 5748.354 239.4365 5705.502 239.9186 5645.015 240.4008 5564.201 240.8829 5456.786 241.3650 5343.885 241.8471 5239.711 242.3292 5141.190 242.8113 5041.109 243.2935 4939.787 243.7756 4834.141 244.2577 4716.136 244.7398 4584.019 245.2219 4442.312 245.7040 4290.271 246.1862 4131.180 246.6683 3973.352 247.1504 3824.017 247.6325 3678.840 248.1146 3521.743 248.5967 3342.552 249.0789 3172.951 249.5610 3039.682 250.0431 2928.950 250.5252 2810.660 251.0073 2663.083 251.4894 2496.164 251.9716 2345.016 252.4537 2214.791 252.9358 2092.688 253.4179 1970.715 253.9000 1850.597 254.3821 1735.971 254.8643 1628.492 255.3464 1528.597 255.8285 1436.165 256.3106 1348.376 256.7927 1275.049 257.2748 1224.921 257.7570 1189.283 258.2391 1151.160 258.7212 1096.471 259.2033 1032.169 259.6854 986.3140 260.1675 967.4419 260.6497 954.9224 261.1318 940.6250 261.6139 925.6523 262.0960 911.5928 262.5781 897.9243 263.0602 886.1587 263.5424 883.7119 264.0245 894.8403 264.5066 909.4717 264.9887 934.9678 265.4708 959.4639 265.9529 961.9062 266.4351 922.8320 266.9172 856.9541 267.3993 822.4780 267.8814 845.1826 268.3635 859.0859 268.8456 843.3511 269.3278 806.3306 269.8099 758.0063 270.2920 700.2749 270.7741 637.9297 271.2562 589.7188 271.7383 568.3125 272.2205 540.1963 272.7026 494.1582 273.1847 437.0186 273.6668 376.4702 274.1489 315.2046 274.6310 255.2778 275.1132 202.7681 275.5953 158.2036 276.0774 121.7158 276.5595 99.90869 277.0416 82.69434 277.5237 56.43506 278.0059 13.14600 278.4880 37.06934 278.9701 69.13623 279.4522 72.44482 279.9343 76.60254 280.4164 105.8755 280.8986 164.0229 281.3807 114.6904 281.8628 83.22461 282.3449 68.65527 282.8270 121.3979 283.3091 87.37500 283.7913 88.22314 284.2734 90.56494 284.7555 44.52148 285.2376 57.42432 285.7198 73.04541 286.2019 97.13281 286.6840 102.1479 287.1661 78.93506 287.6482 60.33838 288.1303 54.64258 288.6125 54.06982 289.0946 53.75195 289.5767 52.26709 290.0588 49.50732 290.5409 45.20410 291.0230 39.03906 291.5052 32.21826 291.9873 26.01660 292.4694 18.46973 292.9515 5.739746 293.4336 12.31543 293.9157 28.12451 294.3979 29.25000 294.8800 10.64209 295.3621 1.459961 295.8442 14.89258 296.3263 32.02295 296.8084 42.46484 297.2906 45.31006 297.7727 47.30273 298.2548 56.73633 298.7369 75.02637 299.2190 88.54590 299.7011 89.31689 300.1833 90.57617 300.6654 101.5103 301.1475 120.5562 301.6296 137.0522 302.1117 139.8901 302.5938 128.7793 303.0760 120.3979 303.5581 113.3579 304.0402 111.6328 304.5223 121.5127 305.0044 139.1748 305.4865 152.5581 305.9687 146.2603 306.4508 124.0264 306.9329 123.9199 307.4150 163.5146 307.8971 202.7837 308.3792 221.9180 308.8614 226.8081 309.3435 230.5850 309.8256 241.9028 310.3077 257.8945 310.7898 267.3237 311.2719 265.7036 311.7541 265.6558 312.2362 267.6660 312.7183 275.5088 313.2004 297.2197 313.6825 343.2856 314.1646 399.5693 314.6468 436.1558 315.1289 448.2734 315.6110 453.3735 316.0931 450.3315 316.5752 447.6729 317.0573 456.5479 317.5395 483.1016 318.0216 517.8296 318.5037 547.7021 318.9858 571.8467 319.4679 596.1182 319.9500 619.6929 320.4322 646.2954 320.9143 682.1167 321.3964 730.9468 321.8785 779.2280 322.3606 809.8164 322.8427 822.5474 323.3249 841.0376 323.8070 874.3799 324.2891 915.4424 324.7712 955.5020 325.2533 993.5547 325.7354 1035.387 326.2176 1089.561 326.6997 1153.121 327.1818 1206.905 327.6639 1241.011 328.1460 1271.680 328.6281 1317.980 329.1103 1379.546 329.5924 1439.498 330.0745 1488.671 330.5566 1530.411 331.0387 1571.442 331.5208 1610.188 332.0030 1654.475 332.4851 1718.626 332.9672 1798.333 333.4493 1869.808 333.9314 1924.410 334.4135 1967.212 334.8957 1998.509 335.3778 2015.808 335.8599 2043.836 336.3420 2110.248 336.8241 2206.083 337.3062 2282.092 337.7884 2322.618 338.2705 2346.886 338.7526 2365.708 339.2347 2386.965 339.7168 2416.646 340.1989 2459.530 340.6811 2509.253 341.1632 2559.269 341.6453 2621.017 342.1274 2667.510 342.6095 2676.611 343.0916 2656.884 343.5738 2645.284 344.0559 2660.130 344.5380 2693.634 345.0201 2720.698 345.5022 2744.733 345.9843 2758.287 346.4665 2751.564 346.9486 2734.761 347.4307 2726.854 347.9128 2735.419 348.3949 2745.893 348.8770 2731.575 349.3592 2678.541 349.8413 2628.600 350.3234 2589.638 350.8055 2552.142 351.2876 2504.123 351.7697 2443.993 352.2519 2383.737 352.7340 2339.320 353.2161 2318.758 353.6982 2284.024 354.1803 2233.957 354.6624 2171.741 355.1446 2091.140 355.6267 1999.405 356.1088 1916.173 356.5909 1853.589 357.0730 1809.002 357.5551 1774.849 358.0373 1771.755 358.5194 1763.300 359.0015 1734.697 359.4836 1691.469 359.9657 1644.081 360.4478 1596.589 360.9300 1550.964 361.4121 1516.755 361.8942 1500.875 362.3763 1489.246 362.8584 1486.684 363.3405 1483.488 363.8227 1466.949 364.3048 1433.492 364.7869 1397.271 365.2690 1384.466 365.7511 1405.212 366.2333 1419.605 366.7154 1417.184 367.1975 1411.492 367.6796 1411.589 368.1617 1418.951 368.6439 1429.542 369.1260 1438.982 369.6081 1447.077 370.0902 1458.609 370.5723 1480.970 371.0544 1499.461 371.5366 1500.856 372.0187 1490.943 372.5008 1488.243 372.9829 1503.904 373.4650 1536.266 373.9471 1582.750 374.4293 1654.654 374.9114 1716.419 375.3935 1736.336 375.8756 1736.933 376.3577 1754.444 376.8398 1808.639 377.3220 1876.625 377.8041 1932.874 378.2862 1977.683 378.7683 2004.685 379.2504 1999.514 379.7325 1980.253 380.2147 1974.319 380.6968 1986.293 381.1789 2003.750 381.6610 2018.513 382.1431 2032.120 382.6252 2053.104 383.1074 2089.832 383.5895 2123.729 384.0716 2124.764 384.5537 2092.468 385.0358 2055.567 385.5179 2014.317 386.0001 1976.098 386.4822 1955.649 386.9643 1955.262 387.4464 1951.455 387.9285 1921.146 388.4106 1860.865 388.8928 1803.167 389.3749 1740.485 389.8570 1686.551 390.3391 1657.622 390.8212 1646.533 391.3033 1627.793 391.7855 1584.012 392.2676 1520.326 392.7497 1470.434 393.2318 1455.312 393.7139 1427.815 394.1960 1367.625 394.6782 1293.948 395.1603 1233.705 395.6424 1196.711 396.1245 1171.776 396.6066 1137.993 397.0887 1096.395 397.5709 1042.905 398.0530 960.2930 398.5351 880.2378 399.0172 825.6597 399.4993 797.4028 399.9814 780.1265 400.4636 760.9575 400.9457 740.5903 401.4278 710.1875 401.9099 656.5054 402.3920 606.1123 402.8741 570.6279 403.3563 544.7476 403.8384 516.2407 404.3205 476.8184 404.8026 431.5713 405.2847 394.2920 405.7668 365.7725 406.2490 343.3726 406.7311 336.4355 407.2132 330.2153 407.6953 307.9316 408.1774 263.1260 408.6595 213.5059 409.1417 176.0376 409.6238 150.2681 410.1059 126.9634 410.5880 103.1870 411.0701 82.29980 411.5522 71.79639 412.0344 71.38379 412.5165 60.82471 412.9986 15.82031 413.4807 40.00781 413.9628 60.28955 414.4449 36.34961 414.9271 11.26514 415.4092 22.65381 415.8913 66.75293 416.3734 99.86914 416.8555 118.9438 417.3376 127.5791 417.8198 124.0791 418.3019 111.2749 418.7840 97.19189 419.2661 85.63428 419.7482 75.94092 420.2303 66.13916 420.7125 50.54297 421.1946 42.61377 421.6767 52.61719 422.1588 66.77295 422.6409 70.89355 423.1230 61.48682 423.6052 43.52246 424.0873 22.56689 424.5694 2.477051 425.0515 26.50635 425.5336 52.89307 426.0157 75.39209 426.4979 84.77441 426.9800 87.50098 427.4621 99.29785 427.9442 131.7749 428.4263 181.7192 428.9084 233.7397 429.3906 288.9121 429.8727 345.0396 430.3548 397.3735 430.8369 452.3203 431.3190 518.3120 431.8011 598.7871 432.2833 682.9775 432.7654 752.9287 433.2475 807.4272 433.7296 875.9961 434.2117 970.0679 434.6938 1074.258 435.1760 1173.173 435.6581 1267.930 436.1402 1372.351 436.6223 1492.039 437.1044 1626.144 437.5865 1777.508 438.0687 1948.032 438.5508 2122.643 439.0329 2292.716 439.5150 2457.705 439.9971 2617.040 440.4792 2758.196 440.9614 2905.347 441.4435 3072.064 441.9256 3256.230 442.4077 3452.160 442.8898 3660.897 443.3719 3876.421 443.8541 4087.544 444.3362 4288.721 444.8183 4498.636 445.3004 4729.018 445.7825 4963.180 446.2646 5193.131 446.7468 5415.064 447.2289 5621.712 447.7110 5804.838 448.1931 5964.334 448.6753 6119.432 449.1574 6312.479 449.6395 6454.198 450.1216 6493.087 450.6037 6474.269 451.0858 6465.393 451.5680 6499.377 452.0501 6547.516 452.5322 6553.417 453.0143 6510.571 453.4964 6446.967 453.9785 6352.478 454.4607 6248.750 454.9428 6152.315 455.4249 6063.146 455.9070 5959.838 456.3891 5827.516 456.8712 5669.676 457.3534 5490.127 457.8355 5279.223 458.3176 5075.234 458.7997 4913.832 459.2818 4778.221 459.7639 4631.569 460.2461 4460.411 460.7282 4284.343 461.2103 4116.446 461.6924 3954.668 462.1745 3789.820 462.6566 3616.420 463.1388 3444.935 463.6209 3296.924 464.1030 3181.643 464.5851 3055.665 465.0672 2899.119 465.5493 2741.020 466.0315 2607.618 466.5136 2500.935 466.9957 2405.929 467.4778 2310.447 467.9599 2214.794 468.4420 2118.782 468.9242 2016.771 469.4063 1921.225 469.8884 1836.213 470.3705 1759.001 470.8526 1687.506 471.3347 1619.380 471.8169 1549.776 472.2990 1463.418 472.7811 1348.904 473.2632 1264.827 473.7453 1245.757 474.2274 1233.846 474.7096 1196.354 475.1917 1136.094 475.6738 1075.722 476.1559 1025.496 476.6380 985.5879 477.1201 958.0459 477.6023 944.4478 478.0844 933.7764 478.5665 919.0063 479.0486 903.6035 479.5307 896.0884 480.0128 906.0264 480.4950 907.8555 480.9771 874.6313 481.4592 827.5928 481.9413 809.9326 482.4234 834.7490 482.9055 878.5903 483.3877 913.5371 483.8698 936.8428 484.3519 958.8999 484.8340 963.8452 485.3161 982.1802 485.7982 1041.688 486.2804 1127.981 486.7625 1205.878 487.2446 1254.174 487.7267 1280.854 488.2088 1311.818 488.6909 1344.755 489.1731 1386.599 489.6552 1446.431 490.1373 1508.337 490.6194 1556.076 491.1015 1589.522 491.5836 1625.892 492.0658 1687.447 492.5479 1769.105 493.0300 1831.626 493.5121 1870.065 493.9942 1896.926 494.4763 1914.455 494.9585 1926.459 495.4406 1940.614 495.9227 1967.852 496.4048 1984.145 496.8869 1963.135 497.3690 1913.526 497.8512 1868.365 498.3333 1839.336 498.8154 1813.337 499.2975 1770.122 499.7796 1704.823 500.2617 1642.797 500.7439 1595.198 501.2260 1543.293 501.7081 1469.637 502.1902 1378.799 502.6723 1290.470 503.1544 1218.327 503.6366 1156.861 504.1187 1083.758 504.6008 989.6592 505.0829 897.7266 505.5650 807.6479 506.0471 722.3398 506.5293 645.1416 507.0114 576.3096 507.4935 512.9126 507.9756 449.3672 508.4577 386.9980 508.9398 342.6050 509.4220 327.2134 509.9041 309.8325 510.3862 262.6245 510.8683 203.5439 511.3504 165.4907 511.8326 170.1045 512.3147 174.5400 512.7968 134.4795 513.2789 64.21533 513.7610 11.20752 514.2432 10.50928 514.7253 10.81836 515.2074 2.844727 515.6895 37.92773 516.1716 49.21973 516.6537 17.51758 517.1359 22.29541 517.6180 54.35449 518.1001 76.56250 518.5822 86.42627 519.0643 81.54834 519.5464 68.59473 520.0286 69.80225 520.5107 102.0898 520.9928 116.2402 521.4749 96.48096 521.9570 68.31396 522.4391 47.27734 522.9213 35.31689 523.4034 27.48047 523.8855 21.67871 524.3676 17.00635 524.8497 8.887207 525.3318 4.629883 525.8140 14.71436 526.2961 9.080566 526.7782 0.4160160 527.2603 10.70312 527.7424 49.05420 528.2245 88.46631 528.7067 112.8848 529.1888 129.2852 529.6709 150.1924 530.1530 178.1919 530.6351 207.0918 531.1172 228.7529 531.5994 241.5459 532.0815 273.5522 532.5636 347.4448 533.0457 412.0244 533.5278 443.7998 534.0099 457.9526 534.4921 476.2295 534.9742 507.0894 535.4563 545.5156 535.9384 583.6489 536.4205 620.0640 536.9026 662.3638 537.3848 711.1782 537.8669 766.2852 538.3490 828.3130 538.8311 896.4126 539.3132 969.0698 539.7953 1049.141 540.2775 1130.080 540.7596 1200.940 541.2417 1262.934 541.7238 1329.222 542.2059 1401.511 542.6880 1484.439 543.1702 1590.645 543.6523 1725.786 544.1344 1847.597 544.6165 1935.854 545.0986 2020.405 545.5807 2117.593 546.0629 2230.658 546.5450 2364.125 547.0271 2522.113 547.5092 2696.314 547.9913 2861.279 548.4734 3004.974 548.9556 3158.782 549.4377 3333.777 549.9198 3511.011 550.4019 3673.876 550.8840 3823.923 551.3661 3981.252 551.8483 4162.708 552.3304 4361.947 552.8125 4562.780 553.2946 4769.076 553.7767 4961.634 554.2589 5119.429 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