#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:28:49 +0300 (Thu, 26 Apr 2018) $ #$Revision: 480 $ #$URL: svn://172.16.1.111/rod/cif/1/00/00/1000037.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_1000037 loop_ _publ_author_name 'Manchetti, S.' 'Sabelli, C.' _publ_section_title ; The crystal structure of klebelsbergite Sb4O4(OH)2SO4 ; _journal_name_full 'American Mineralogist' _journal_page_first 931 _journal_page_last 935 _journal_volume 65 _journal_year 1980 _chemical_compound_source R060157 _chemical_formula_sum 'H2 O10 S Sb4' _chemical_name_mineral Klebelsbergite _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 5.766 _cell_length_b 11.274 _cell_length_c 14.887 _cell_volume 967.743 _exptl_crystal_density_diffrn 4.675 _cod_original_formula_sum 'Sb4 S O10 H2' _cod_database_code 9000781 _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 R060157.rod _rod_data_source.block 3500000 _rod_database.code 1000037 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 9000781 COD http://www.crystallography.net/cod/9000781.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 146.0224 0.0000000E+00 146.5045 0.6354770 146.9866 1.415634 147.4688 1.222501 147.9509 0.3983740 148.4330 8.7967001E-02 148.9151 0.2979800 149.3972 0.3006220 149.8793 1.452753 150.3615 2.745090 150.8436 3.605440 151.3257 3.630860 151.8078 3.171272 152.2899 2.996404 152.7720 3.114391 153.2542 3.525440 153.7363 4.245790 154.2184 5.195790 154.7005 6.281341 155.1826 7.463347 155.6647 8.729007 156.1469 9.938329 156.6290 10.75018 157.1111 11.84626 157.5932 13.56290 158.0753 15.71924 158.5574 17.93843 159.0396 19.94593 159.5217 21.76315 160.0038 23.10838 160.4859 23.64849 160.9680 24.09246 161.4501 24.69963 161.9323 25.48624 162.4144 26.34750 162.8965 27.18011 163.3786 27.99302 163.8607 28.72362 164.3428 29.40932 164.8250 29.99712 165.3071 30.34030 165.7892 30.43955 166.2713 30.59996 166.7534 31.26566 167.2355 32.53632 167.7177 33.55685 168.1998 34.22429 168.6819 34.60162 169.1640 34.81348 169.6461 34.92715 170.1282 34.71592 170.6104 33.78897 171.0925 32.24494 171.5746 30.49219 172.0567 28.65364 172.5388 26.72733 173.0209 24.68716 173.5031 22.45134 173.9852 20.21486 174.4673 18.04039 174.9494 15.94536 175.4315 14.06588 175.9136 12.52190 176.3958 11.30519 176.8779 10.30526 177.3600 9.618850 177.8421 9.077916 178.3242 8.640276 178.8063 8.280955 179.2885 7.924070 179.7706 7.474170 180.2527 6.897522 180.7348 6.366474 181.2169 5.776569 181.6990 5.317457 182.1812 5.132454 182.6633 5.226226 183.1454 5.476028 183.6275 5.713480 184.1096 5.920545 184.5917 6.155736 185.0738 6.496387 185.5560 6.810528 186.0381 6.961367 186.5202 6.931450 187.0023 6.853360 187.4844 6.941664 187.9665 7.123485 188.4487 7.651076 188.9308 8.851960 189.4129 10.21819 189.8950 11.23280 190.3771 11.72616 190.8592 11.98358 191.3414 12.56147 191.8235 13.63762 192.3056 14.69830 192.7877 15.53930 193.2698 16.37424 193.7519 17.54243 194.2341 19.20162 194.7162 21.10504 195.1983 22.74942 195.6804 24.09681 196.1625 25.42362 196.6446 26.85364 197.1268 28.32654 197.6089 29.65432 198.0910 30.65946 198.5731 31.68456 199.0552 33.29689 199.5373 35.57312 200.0195 37.93585 200.5016 40.17639 200.9837 42.26622 201.4658 44.21951 201.9479 46.02181 202.4300 47.57670 202.9122 48.99202 203.3943 50.26260 203.8764 50.84443 204.3585 50.74422 204.8406 49.96556 205.3227 48.95042 205.8048 47.62521 206.2870 46.21672 206.7691 44.91768 207.2512 43.73564 207.7333 42.48707 208.2154 40.98185 208.6975 39.19847 209.1797 37.57441 209.6618 36.31085 210.1439 35.13966 210.6260 33.82979 211.1081 32.37437 211.5902 31.07635 212.0724 30.40765 212.5545 30.63251 213.0366 30.70622 213.5187 30.24513 214.0008 29.81378 214.4829 29.79249 214.9651 30.27092 215.4472 31.04306 215.9293 31.73955 216.4114 32.10326 216.8935 32.96820 217.3756 34.65621 217.8578 36.48869 218.3399 38.06212 218.8220 39.27746 219.3041 40.28198 219.7862 41.22846 220.2683 42.05228 220.7505 42.86353 221.2326 43.81831 221.7147 44.68249 222.1968 45.33789 222.6789 45.73514 223.1610 45.79856 223.6432 45.39157 224.1253 44.24131 224.6074 43.11116 225.0895 42.06630 225.5716 41.00758 226.0537 39.84787 226.5358 38.56477 227.0180 37.19706 227.5001 35.74844 227.9822 34.09526 228.4643 32.82676 228.9464 32.14396 229.4285 31.78915 229.9107 31.59179 230.3928 31.52358 230.8749 31.39945 231.3570 30.81686 231.8391 29.66719 232.3212 29.19176 232.8034 30.26962 233.2855 31.86832 233.7676 32.57692 234.2497 32.05037 234.7318 31.19677 235.2139 31.11203 235.6961 31.68840 236.1782 32.06714 236.6603 31.87659 237.1424 31.40707 237.6245 31.17251 238.1066 31.33353 238.5888 31.38351 239.0709 30.76275 239.5530 29.63251 240.0351 28.37390 240.5172 27.02090 240.9993 25.63706 241.4815 24.29675 241.9636 22.90845 242.4457 21.80906 242.9278 21.64278 243.4099 21.95141 243.8920 21.73905 244.3742 20.38217 244.8563 18.25374 245.3384 16.11341 245.8205 13.82803 246.3026 11.86006 246.7847 10.63087 247.2668 9.841661 247.7490 9.025617 248.2311 7.905630 248.7132 6.659177 249.1953 5.725575 249.6774 5.253553 250.1595 4.810160 250.6417 4.224473 251.1238 3.554683 251.6059 2.866377 252.0880 2.176948 252.5701 1.502376 253.0522 0.8479240 253.5344 0.1333140 254.0165 0.3752490 254.4986 0.4976500 254.9807 0.4467670 255.4628 0.4422490 255.9449 0.5738370 256.4271 0.8146360 256.9092 1.121116 257.3913 1.075393 257.8734 0.6361590 258.3555 0.2583670 258.8376 5.8940999E-02 259.3198 0.3503940 259.8019 0.6297560 260.2840 0.8143220 260.7661 0.6774890 261.2482 9.7485997E-02 261.7303 0.5810390 262.2125 0.4574580 262.6946 0.1707590 263.1767 0.1031640 263.6588 0.3703200 264.1409 0.7983400 264.6230 0.7160620 265.1052 0.3374070 265.5873 0.3511130 266.0694 0.5497670 266.5515 0.3749480 267.0336 0.9103320 267.5157 0.9434780 267.9979 0.6677070 268.4800 0.3359260 268.9621 0.1451020 269.4442 0.4670580 269.9263 0.5562250 270.4084 0.5757140 270.8906 0.5434140 271.3727 0.3495160 271.8548 0.2181400 272.3369 0.3367690 272.8190 0.1642560 273.3011 0.1089720 273.7833 6.1868001E-02 274.2654 0.3418250 274.7475 0.2602230 275.2296 1.9296000E-02 275.7117 0.1301070 276.1938 0.1305680 276.6760 7.7225000E-02 277.1581 5.1587000E-02 277.6402 0.4401990 278.1223 0.8950150 278.6044 1.037976 279.0865 0.9202480 279.5686 0.7506160 280.0508 0.6691900 280.5329 0.6714150 281.0150 1.027276 281.4971 2.091440 281.9792 3.073856 282.4613 3.618698 282.9435 3.841823 283.4256 4.077350 283.9077 4.560461 284.3898 5.235887 284.8719 5.580618 285.3540 5.151062 285.8362 4.935905 286.3183 5.408395 286.8004 6.255841 287.2825 6.884565 287.7646 6.971916 288.2467 6.691713 288.7289 6.645938 289.2110 6.833064 289.6931 7.208639 290.1752 7.966564 290.6573 8.872664 291.1394 9.557983 291.6216 9.871889 292.1037 10.01185 292.5858 10.38762 293.0679 11.15474 293.5500 11.86742 294.0321 12.35674 294.5143 12.82712 294.9964 13.57778 295.4785 14.69108 295.9606 15.86230 296.4427 16.63513 296.9248 16.80902 297.4070 17.18024 297.8891 17.98560 298.3712 18.86540 298.8533 19.47729 299.3354 19.78064 299.8175 20.02826 300.2997 20.53125 300.7818 21.38497 301.2639 21.78222 301.7460 21.42370 302.2281 20.82972 302.7102 20.24194 303.1924 19.71840 303.6745 19.38837 304.1566 19.43263 304.6387 19.80858 305.1208 19.74312 305.6029 18.85593 306.0851 17.92659 306.5672 17.46491 307.0493 17.33510 307.5314 16.91720 308.0135 15.78793 308.4956 14.16746 308.9778 13.13993 309.4599 13.03987 309.9420 13.01083 310.4241 12.85861 310.9062 12.61957 311.3883 12.36859 311.8705 12.13313 312.3526 11.87491 312.8347 11.52993 313.3168 11.06043 313.7989 10.63311 314.2810 10.22394 314.7632 9.857985 315.2453 9.614488 315.7274 9.525284 316.2095 9.551078 316.6916 9.696807 317.1737 9.969842 317.6559 10.07576 318.1380 9.923284 318.6201 9.667487 319.1022 9.410957 319.5843 9.102547 320.0664 8.902877 320.5485 8.980892 321.0306 9.391973 321.5128 9.438236 321.9949 8.745692 322.4770 8.055596 322.9591 7.875208 323.4412 8.074799 323.9233 8.186333 324.4055 7.946168 324.8876 7.402412 325.3697 7.066708 325.8518 7.119370 326.3339 7.205106 326.8160 7.201118 327.2982 7.092834 327.7803 6.871938 328.2624 6.499437 328.7445 6.087990 329.2266 5.965463 329.7087 6.378680 330.1909 6.552029 330.6730 6.187789 331.1551 5.573947 331.6372 5.014351 332.1193 4.594608 332.6014 4.345972 333.0836 4.328637 333.5657 4.684403 334.0478 4.761789 334.5299 4.213312 335.0120 3.581590 335.4941 3.419871 335.9763 3.718306 336.4584 3.986528 336.9405 3.724075 337.4226 2.860496 337.9047 2.354472 338.3868 2.442399 338.8690 2.622805 339.3511 2.690112 339.8332 2.633017 340.3153 2.485977 340.7974 2.265696 341.2795 1.978206 341.7617 1.657933 342.2438 1.075026 342.7259 0.7314930 343.2080 0.9815300 343.6901 1.483629 344.1722 1.698570 344.6544 1.399105 345.1365 0.8150060 345.6186 0.4173390 346.1007 0.2705800 346.5828 0.2450850 347.0649 0.5014500 347.5471 0.7863880 348.0292 0.8410840 348.5113 0.6336930 348.9934 0.3597330 349.4755 0.2598520 349.9576 0.3919540 350.4398 0.4615330 350.9219 0.4505770 351.4040 0.4039950 351.8861 0.3242050 352.3682 0.2258580 352.8503 0.1386340 353.3325 8.5405998E-02 353.8146 6.4423002E-02 354.2967 5.2119002E-02 354.7788 3.6109000E-02 355.2609 4.1783001E-02 355.7430 0.1136140 356.2252 0.2001370 356.7073 0.2457660 357.1894 0.2248680 357.6715 0.1197560 358.1536 0.1323730 358.6357 0.4612770 359.1179 0.8412540 359.5999 0.7949500 360.0821 0.5857130 360.5642 0.3933210 361.0463 0.2682060 361.5284 0.1948250 362.0105 0.1693600 362.4926 0.2308800 362.9748 0.1827310 363.4569 0.2095960 363.9390 3.5062000E-02 364.4211 0.2179700 364.9032 0.1416700 365.3853 0.5124850 365.8675 0.4798170 366.3496 8.2268998E-02 366.8317 0.3150420 367.3138 0.2718940 367.7959 0.6070570 368.2780 0.4063990 368.7602 2.3131000E-02 369.2423 0.2982640 369.7244 0.2496290 370.2065 2.6280999E-02 370.6886 6.0610998E-02 371.1707 9.5342003E-02 371.6529 0.1152120 372.1350 0.3209700 372.6171 0.7123530 373.0992 0.6359650 373.5813 7.9843998E-02 374.0634 0.4273320 374.5456 0.2918600 375.0277 0.3573970 375.5098 0.2922780 375.9919 0.1561020 376.4740 0.2589220 376.9561 5.1380000E-03 377.4383 0.4211860 377.9204 0.1614200 378.4025 0.3538790 378.8846 0.2476850 379.3667 4.6356998E-02 379.8488 0.3522910 380.3310 0.5761800 380.8131 0.2600260 381.2952 0.2080410 381.7773 0.4125510 382.2594 0.2159600 382.7415 0.1067930 383.2237 0.3182800 383.7058 0.4190470 384.1879 0.3042440 384.6700 0.1987550 385.1521 0.7827620 385.6342 1.202067 386.1164 1.454353 386.5985 1.587442 387.0806 1.477324 387.5627 1.278869 388.0448 1.442435 388.5269 2.123192 389.0091 2.761801 389.4912 2.866036 389.9733 2.619485 390.4554 2.402394 390.9375 2.336184 391.4196 2.285247 391.9018 2.045223 392.3839 1.653028 392.8660 1.471641 393.3481 1.721358 393.8302 2.221940 394.3123 2.628532 394.7945 2.954919 395.2766 3.166070 395.7587 3.196982 396.2408 3.116733 396.7229 3.010149 397.2050 2.886026 397.6872 2.815327 398.1693 2.896723 398.6514 3.146788 399.1335 3.355324 399.6156 3.392937 400.0977 3.483589 400.5798 3.911623 401.0620 4.586790 401.5441 5.078625 402.0262 5.099854 402.5083 4.737901 402.9904 4.432496 403.4725 4.032142 403.9547 3.855897 404.4368 4.195001 404.9189 4.722404 405.4010 5.006995 405.8831 4.915540 406.3652 4.589724 406.8474 4.197258 407.3295 3.591866 407.8116 3.400433 408.2937 3.970289 408.7758 4.587825 409.2579 4.849555 409.7401 4.790851 410.2222 4.679037 410.7043 4.724605 411.1864 4.885947 411.6685 4.785235 412.1506 3.998448 412.6328 3.474718 413.1149 3.584893 413.5970 3.928727 414.0791 4.051246 414.5612 3.797098 415.0433 3.353456 415.5255 2.988442 416.0076 2.679980 416.4897 2.440758 416.9718 2.460242 417.4539 2.413382 417.9360 2.042392 418.4182 1.438296 418.9003 0.9369540 419.3824 0.7821470 419.8645 0.9181640 420.3466 1.130590 420.8287 1.497022 421.3109 1.792490 421.7930 1.715514 422.2751 1.594016 422.7572 1.885625 423.2393 2.109513 423.7214 3.088441 424.2036 3.761475 424.6857 4.122058 425.1678 3.261522 425.6499 4.015558 426.1320 4.123050 426.6141 4.197937 427.0963 5.154827 427.5784 4.457706 428.0605 5.419981 428.5426 5.730803 429.0247 6.334150 429.5068 6.286604 429.9890 7.162198 430.4711 7.910279 430.9532 8.328181 431.4353 8.432592 431.9174 7.258116 432.3995 7.701459 432.8817 7.500926 433.3638 7.279004 433.8459 7.953829 434.3280 7.667090 434.8101 7.213818 435.2922 7.842680 435.7744 8.167469 436.2565 8.179906 436.7386 6.943703 437.2207 7.320360 437.7028 7.032081 438.1849 6.703048 438.6671 7.295277 439.1492 6.242055 439.6313 6.832797 440.1134 6.767613 440.5955 7.000391 441.0776 6.571351 441.5598 6.337462 442.0418 6.761836 442.5240 6.839127 443.0061 5.875288 443.4882 5.562001 443.9703 5.561770 444.4524 6.008803 444.9345 6.139990 445.4167 5.705128 445.8988 5.196630 446.3809 4.702695 446.8630 4.273903 447.3451 3.983481 447.8272 3.901101 448.3094 3.923274 448.7915 3.785118 449.2736 3.443306 449.7557 3.062455 450.2378 2.606953 450.7199 2.174011 451.2021 1.816807 451.6842 1.546236 452.1663 1.380729 452.6484 1.435592 453.1305 1.631325 453.6126 1.564401 454.0948 1.084370 454.5769 0.6466980 455.0590 0.6611000 455.5411 0.9198640 456.0232 1.062472 456.5053 0.9366030 456.9875 0.7751210 457.4696 0.7447050 457.9517 0.8399540 458.4338 1.017747 458.9159 1.235191 459.3980 1.589086 459.8802 2.333875 460.3623 3.524410 460.8444 4.529446 461.3265 5.125057 461.8086 5.479112 462.2907 5.644722 462.7729 5.696231 463.2550 5.935054 463.7371 6.604057 464.2192 7.609465 464.7013 8.430705 465.1834 8.745256 465.6656 9.348307 466.1477 10.80274 466.6298 12.37125 467.1119 13.17143 467.5940 13.09935 468.0761 12.86013 468.5583 13.42747 469.0404 15.01512 469.5225 15.98295 470.0046 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