#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:27:04 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1101 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100046.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_8100046 loop_ _publ_author_name 'Bacon, G. E.' 'Titterton, D. H.' _publ_section_title ; Neutron-diffraction studies of CuSO4*5(H2O) and CuSO4*5(D2O) ; _journal_name_full 'Zeitschrift fur Kristallographie' _journal_page_first 330 _journal_page_last 341 _journal_paper_doi 10.1524/zkri.1975.141.5-6.330 _journal_volume 141 _journal_year 1975 _chemical_compound_source R060018 _chemical_formula_sum 'Cu H10 O9 S' _chemical_name_mineral Chalcanthite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.27 _cell_angle_beta 107.43 _cell_angle_gamma 102.67 _cell_formula_units_Z 2 _cell_length_a 6.141 _cell_length_b 10.736 _cell_length_c 5.986 _cell_volume 366.361 _exptl_crystal_density_diffrn 2.263 _cod_original_formula_sum 'Cu S O9 H10' _cod_database_code 9008253 _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 R060018.rod _rod_data_source.block 3500000 _rod_database.code 8100046 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 9008253 COD http://www.crystallography.net/cod/9008253.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 101.7418 0.0000000E+00 102.2239 8.8983998E-02 102.7061 1.610502 103.1882 5.878990 103.6703 8.963587 104.1524 9.017227 104.6345 7.366444 105.1166 6.617599 105.5988 7.060625 106.0809 7.664421 106.5630 7.284807 107.0451 5.680492 107.5272 4.613636 108.0093 5.488544 108.4915 6.967266 108.9736 7.831985 109.4557 7.488327 109.9378 6.443251 110.4199 6.165739 110.9020 7.525326 111.3842 8.425745 111.8663 7.657633 112.3484 6.217140 112.8305 5.581745 113.3126 6.882488 113.7947 10.19374 114.2769 12.97447 114.7590 15.61976 115.2411 17.47202 115.7232 17.72463 116.2053 16.69940 116.6874 15.76795 117.1696 16.38840 117.6517 19.13485 118.1338 21.04810 118.6159 21.44928 119.0980 21.46055 119.5801 22.08985 120.0623 23.56878 120.5444 25.33619 121.0265 26.76173 121.5086 27.92653 121.9907 28.50476 122.4728 28.28241 122.9550 27.38667 123.4371 26.03791 123.9192 23.89191 124.4013 21.83672 124.8834 20.83226 125.3655 20.91554 125.8477 21.54193 126.3298 21.97199 126.8119 22.44517 127.2940 22.37127 127.7761 21.49560 128.2582 20.04659 128.7404 18.67547 129.2225 16.61966 129.7046 13.72139 130.1867 11.32290 130.6688 9.978382 131.1509 9.643940 131.6331 11.28809 132.1152 12.72898 132.5973 13.48645 133.0794 13.21432 133.5615 11.54935 134.0436 10.38910 134.5258 10.43119 135.0079 10.40699 135.4900 10.08405 135.9721 9.582619 136.4542 9.125457 136.9363 9.013436 137.4185 9.031110 137.9006 9.000512 138.3827 9.453884 138.8648 9.597601 139.3469 8.794439 139.8290 7.185676 140.3112 5.658381 140.7933 5.062393 141.2754 5.281269 141.7575 5.047204 142.2396 3.667521 142.7217 2.115970 143.2039 1.526721 143.6860 2.110562 144.1681 3.009750 144.6502 3.562284 145.1323 3.881016 145.6144 4.171650 146.0966 4.575499 146.5787 5.020018 147.0608 5.338150 147.5429 5.777267 148.0250 5.647245 148.5071 3.948926 148.9893 1.300943 149.4714 0.5910300 149.9535 0.2743170 150.4356 4.227156 150.9177 6.522742 151.3998 4.717413 151.8820 3.085832 152.3641 3.863878 152.8462 6.713763 153.3283 9.379958 153.8104 9.035325 154.2925 4.143870 154.7747 0.4692310 155.2568 2.137683 155.7389 3.747635 156.2210 4.128480 156.7031 3.348766 157.1852 1.927264 157.6673 0.6335290 158.1495 0.7123740 158.6316 1.508948 159.1137 1.642642 159.5958 1.327818 160.0779 0.4889490 160.5600 0.8967100 161.0422 2.295745 161.5243 2.388401 162.0064 0.4143420 162.4885 0.9164020 162.9706 0.4032140 163.4527 1.133222 163.9349 2.039744 164.4170 1.567273 164.8991 0.1990100 165.3812 0.6243100 165.8633 0.8658640 166.3454 1.187135 166.8276 2.092190 167.3097 3.491383 167.7918 4.752346 168.2739 5.750493 168.7560 6.360364 169.2381 6.500693 169.7203 6.145464 170.2024 5.362009 170.6845 3.946970 171.1666 1.707412 171.6487 1.5052000E-02 172.1308 0.4947940 172.6130 0.3196860 173.0951 0.3271890 173.5772 1.418386 174.0593 2.760739 174.5414 4.195660 175.0235 6.275879 175.5057 7.159883 175.9878 5.693552 176.4699 3.434552 176.9520 1.747075 177.4341 1.252712 177.9162 1.727524 178.3984 2.519431 178.8805 4.289476 179.3626 5.505025 179.8447 5.275091 180.3268 4.602823 180.8089 4.986256 181.2911 7.356226 181.7732 11.09522 182.2553 12.64481 182.7374 9.068168 183.2195 6.543870 183.7016 7.432722 184.1838 10.14546 184.6659 11.45999 185.1480 9.104736 185.6301 3.693233 186.1122 1.637412 186.5943 5.627378 187.0765 9.391441 187.5586 10.22316 188.0407 8.707435 188.5228 6.988161 189.0049 6.359055 189.4870 6.788289 189.9692 7.479081 190.4513 9.265128 190.9334 10.62236 191.4155 10.14029 191.8976 7.935812 192.3797 5.903442 192.8619 5.439878 193.3440 6.108461 193.8261 6.546816 194.3082 6.481955 194.7903 6.221605 195.2724 5.841410 195.7546 5.216535 196.2367 5.286287 196.7188 7.946743 197.2009 11.46747 197.6830 13.34810 198.1651 11.86091 198.6473 8.994361 199.1294 8.558902 199.6115 11.83032 200.0936 14.32354 200.5757 13.30626 201.0578 10.51415 201.5400 7.931919 202.0221 6.256313 202.5042 5.556607 202.9863 6.293685 203.4684 9.939099 203.9505 12.56599 204.4327 12.80265 204.9148 11.45835 205.3969 9.493950 205.8790 7.238892 206.3611 4.939589 206.8432 3.830937 207.3254 4.667492 207.8075 5.927533 208.2896 7.670194 208.7717 9.448169 209.2538 10.67505 209.7359 10.93966 210.2181 10.34034 210.7002 9.773175 211.1823 9.421550 211.6644 8.907605 212.1465 7.927699 212.6286 6.740211 213.1108 5.704794 213.5929 5.251612 214.0750 5.379225 214.5571 5.003095 215.0392 2.999801 215.5213 1.797172 216.0035 2.496057 216.4856 4.479761 216.9677 6.535805 217.4498 7.925910 217.9319 8.651641 218.4140 8.797857 218.8962 7.701285 219.3783 6.862753 219.8604 7.724365 220.3425 9.515863 220.8246 9.854198 221.3067 6.646883 221.7889 0.7307340 222.2710 2.155024 222.7531 2.9727001E-02 223.2352 2.943582 223.7173 4.652538 224.1994 5.251991 224.6816 5.427887 225.1637 5.560126 225.6458 5.545008 226.1279 5.115805 226.6100 3.519967 227.0921 2.246081 227.5743 2.540259 228.0564 4.266541 228.5385 6.085082 229.0206 7.564798 229.5027 8.441672 229.9848 8.243951 230.4670 6.062532 230.9491 4.105816 231.4312 4.944529 231.9133 8.593382 232.3954 11.03245 232.8775 9.207233 233.3597 5.670696 233.8418 3.647070 234.3239 3.628909 234.8060 4.864642 235.2881 6.995158 235.7702 10.20842 236.2524 12.61048 236.7345 13.07728 237.2166 12.52079 237.6987 11.49268 238.1808 9.996636 238.6629 8.513128 239.1451 7.390945 239.6272 6.464088 240.1093 6.764095 240.5914 10.11835 241.0735 14.11874 241.5556 17.03519 242.0378 18.26689 242.5199 18.39804 243.0020 17.88179 243.4841 16.48857 243.9662 15.30575 244.4483 13.98788 244.9305 13.29386 245.4126 14.39786 245.8947 17.39491 246.3768 20.43172 246.8589 20.42459 247.3410 15.88664 247.8232 12.41971 248.3053 10.51979 248.7874 9.824568 249.2695 10.88438 249.7516 13.47350 250.2337 16.05676 250.7159 16.00430 251.1980 11.39448 251.6801 9.199000 252.1622 11.89114 252.6443 14.91423 253.1264 15.43460 253.6086 13.25254 254.0907 10.23125 254.5728 8.666424 255.0549 9.091009 255.5370 9.691717 256.0191 10.93147 256.5013 11.81001 256.9834 11.23699 257.4655 9.436111 257.9476 7.814123 258.4297 8.033698 258.9118 10.77874 259.3940 12.58075 259.8761 13.73469 260.3582 13.93439 260.8403 12.32506 261.3224 9.360097 261.8045 6.639253 262.2867 5.737802 262.7688 6.976261 263.2509 7.961790 263.7330 8.304417 264.2151 8.798169 264.6972 10.17475 265.1794 12.14295 265.6615 13.64322 266.1436 13.69036 266.6257 12.18683 267.1078 11.55426 267.5899 12.44682 268.0721 13.35891 268.5542 14.02487 269.0363 14.22492 269.5184 13.40147 270.0005 10.98704 270.4826 7.144679 270.9648 4.455582 271.4469 2.570139 271.9290 1.887226 272.4111 3.358377 272.8932 6.206871 273.3753 8.727920 273.8575 10.00281 274.3396 10.09665 274.8217 9.252043 275.3038 6.076969 275.7859 3.732793 276.2680 3.788446 276.7502 5.362169 277.2323 6.625584 277.7144 6.714106 278.1965 5.991961 278.6786 5.482835 279.1607 5.127203 279.6429 5.006747 280.1250 5.309225 280.6071 5.941199 281.0892 6.214579 281.5713 5.924632 282.0534 5.171117 282.5356 3.894212 283.0177 1.658784 283.4998 0.3473290 283.9819 0.8668450 284.4640 2.485578 284.9461 4.297533 285.4283 6.165869 285.9104 7.662539 286.3925 7.964426 286.8746 7.001143 287.3567 6.080959 287.8388 5.712276 288.3210 5.431289 288.8031 4.503869 289.2852 2.734116 289.7673 0.8657260 290.2494 0.4159450 290.7315 1.166124 291.2137 1.167225 291.6958 0.1566240 292.1779 1.970043 292.6600 3.439732 293.1421 4.484281 293.6242 5.264236 294.1064 5.978178 294.5885 6.527482 295.0706 6.480471 295.5527 5.204762 296.0348 3.722229 296.5169 3.150099 296.9991 3.457771 297.4812 3.296187 297.9633 1.221297 298.4454 1.789412 298.9275 2.801935 299.4096 0.4016720 299.8918 2.533210 300.3739 3.982523 300.8560 4.228400 301.3381 4.438759 301.8202 5.621202 302.3023 6.844272 302.7845 6.032745 303.2666 2.161649 303.7487 1.201366 304.2308 1.927948 304.7129 0.4992690 305.1950 1.805934 305.6772 5.392095 306.1593 8.456653 306.6414 7.829115 307.1235 3.084163 307.6056 0.6962530 308.0877 0.8671710 308.5699 1.484958 309.0520 4.188908 309.5341 7.213370 310.0162 9.471138 310.4983 9.306510 310.9804 7.089980 311.4626 4.630542 311.9447 1.644003 312.4268 0.9526970 312.9089 1.473357 313.3910 0.5351030 313.8731 3.167053 314.3553 5.362187 314.8374 6.980639 315.3195 7.396846 315.8016 4.854959 316.2837 2.001338 316.7658 2.109303 317.2480 5.312926 317.7301 8.710536 318.2122 11.01029 318.6943 12.08511 319.1764 11.79546 319.6585 9.292804 320.1407 6.474909 320.6228 4.490853 321.1049 3.348418 321.5870 3.268144 322.0691 4.999792 322.5512 7.299622 323.0334 7.814762 323.5155 5.967922 323.9976 4.238662 324.4797 4.136361 324.9618 5.230579 325.4439 6.319449 325.9261 7.257890 326.4082 7.759813 326.8903 7.211657 327.3724 5.558271 327.8545 4.002271 328.3366 2.591332 328.8188 1.816658 329.3009 2.742341 329.7830 5.643355 330.2651 8.309481 330.7472 7.990556 331.2293 5.340612 331.7115 4.011600 332.1936 6.038984 332.6757 8.881803 333.1578 9.656045 333.6399 8.229174 334.1220 6.753367 334.6042 6.888484 335.0863 8.061378 335.5684 8.077841 336.0505 5.594605 336.5326 3.185629 337.0147 2.987944 337.4969 4.503587 337.9790 5.336246 338.4611 4.062677 338.9432 1.833860 339.4253 1.337672 339.9074 3.295898 340.3896 4.890245 340.8717 4.338233 341.3538 2.729587 341.8359 2.456967 342.3180 4.405394 342.8001 7.078243 343.2823 8.331064 343.7644 8.087989 344.2465 7.793905 344.7286 8.102385 345.2107 8.294779 345.6928 7.306373 346.1750 5.001825 346.6571 2.589810 347.1392 0.9469970 347.6213 0.2098060 348.1034 0.6312590 348.5855 3.811288 349.0677 6.834685 349.5498 7.599813 350.0319 6.352155 350.5140 4.847239 350.9961 4.025939 351.4782 3.828753 351.9604 3.946905 352.4425 4.366784 352.9246 5.045760 353.4067 6.283525 353.8888 7.729680 354.3709 8.732341 354.8531 9.030255 355.3352 8.877212 355.8173 8.830926 356.2994 9.383075 356.7815 8.513665 357.2636 4.503816 357.7458 6.3271999E-02 358.2279 1.797868 358.7100 0.6698870 359.1921 1.335752 359.6742 1.921419 360.1563 0.7578400 360.6385 6.5881997E-02 361.1206 0.2052360 361.6027 0.1169970 362.0848 0.8679240 362.5669 2.499172 363.0490 3.584450 363.5312 3.182862 364.0133 1.544065 364.4954 0.7169850 364.9775 1.527448 365.4596 2.054844 365.9417 1.480004 366.4239 0.7017920 366.9060 0.9534330 367.3881 2.761495 367.8702 5.260358 368.3523 6.679476 368.8344 6.444869 369.3166 5.942960 369.7987 4.894597 370.2808 3.712380 370.7629 2.679591 371.2450 2.044212 371.7271 1.885169 372.2093 2.569928 372.6914 4.431303 373.1735 4.972425 373.6556 2.494814 374.1377 0.4761790 374.6198 0.5758000 375.1020 2.093663 375.5841 3.436330 376.0662 3.569369 376.5483 2.744712 377.0304 2.132336 377.5125 1.631205 377.9947 1.537390 378.4768 2.519051 378.9589 3.594491 379.4410 3.511940 379.9231 1.915127 380.4052 1.2963000E-02 380.8874 0.2088910 381.3695 2.157161 381.8516 3.521239 382.3337 2.964803 382.8158 1.882931 383.2979 0.6118290 383.7801 0.6260640 384.2622 1.363898 384.7443 0.8467290 385.2264 0.7431020 385.7085 0.9182750 386.1906 2.082056 386.6728 3.904611 387.1549 1.897796 387.6370 2.017776 388.1191 4.918309 388.6012 5.467478 389.0833 4.606356 389.5655 3.895141 390.0476 3.360126 390.5297 2.856176 391.0118 2.417761 391.4939 1.937611 391.9760 1.207979 392.4582 0.1922770 392.9403 0.5893910 393.4224 0.6005110 393.9045 4.4736002E-02 394.3866 0.6234560 394.8687 0.9502400 395.3509 1.345251 395.8330 2.159136 396.3151 3.266593 396.7972 4.259116 397.2793 5.434905 397.7614 6.200400 398.2436 5.229855 398.7257 2.356248 399.2078 3.9793000E-02 399.6899 0.1867710 400.1720 1.094242 400.6541 2.494153 401.1363 4.180159 401.6184 5.563641 402.1005 5.997261 402.5826 5.828549 403.0647 6.193912 403.5468 7.641957 404.0290 9.164248 404.5111 9.001838 404.9932 6.976337 405.4753 5.617634 405.9574 6.042675 406.4395 6.989083 406.9217 7.060555 407.4038 6.227527 407.8859 5.750989 408.3680 6.896523 408.8501 9.393497 409.3322 9.859194 409.8144 6.563025 410.2965 3.490265 410.7786 1.832892 411.2607 1.385339 411.7428 1.947664 412.2249 3.474752 412.7071 5.347521 413.1892 6.291139 413.6713 5.096036 414.1534 5.187598 414.6355 7.852699 415.1176 10.80113 415.5998 12.34971 416.0819 12.31807 416.5640 11.79104 417.0461 11.53617 417.5282 11.49718 418.0103 11.36057 418.4925 10.90870 418.9746 10.56471 419.4567 10.32312 419.9388 10.32208 420.4209 10.91257 420.9030 12.27741 421.3852 13.71982 421.8673 13.46849 422.3494 10.13085 422.8315 8.710466 423.3136 10.98508 423.7957 14.18233 424.2779 17.23494 424.7600 19.77149 425.2421 21.23227 425.7242 20.64648 426.2063 18.30289 426.6884 17.03691 427.1706 17.11801 427.6527 17.89473 428.1348 19.49956 428.6169 21.41479 429.0990 22.91098 429.5811 23.72511 430.0633 24.07550 430.5454 24.02515 431.0275 23.55740 431.5096 23.50994 431.9917 24.24158 432.4738 25.39657 432.9560 26.71856 433.4381 28.20105 433.9202 29.30062 434.4023 29.36952 434.8844 28.94617 435.3665 29.60502 435.8487 31.63373 436.3308 33.39119 436.8129 33.28398 437.2950 31.90334 437.7771 31.81758 438.2592 34.50318 438.7414 36.97287 439.2235 37.07324 439.7056 35.73362 440.1877 35.33992 440.6698 36.85683 441.1519 39.21759 441.6341 40.75023 442.1162 41.34040 442.5983 41.32008 443.0804 40.01619 443.5625 38.58928 444.0446 38.06517 444.5268 38.28613 445.0089 38.28489 445.4910 37.02889 445.9731 34.71213 446.4552 33.36498 446.9373 33.74926 447.4195 33.83372 447.9016 32.62875 448.3837 31.32671 448.8658 31.60128 449.3479 33.82700 449.8300 36.52021 450.3122 37.53859 450.7943 36.50669 451.2764 35.16747 451.7585 32.71378 452.2406 30.73594 452.7227 30.06993 453.2049 30.31384 453.6870 30.58693 454.1691 30.40404 454.6512 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