#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:15:48 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1039 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100035.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_8100035 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 R050354 _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 _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 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 R050354.rod _rod_data_source.block 3500000 _rod_database.code 8100035 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 112.1203 0.0000000E+00 112.6024 1.077431 113.0845 2.269447 113.5667 8.5525997E-02 114.0488 1.067894 114.5309 0.3371200 115.0130 2.894928 115.4951 7.134201 115.9772 11.87194 116.4594 17.10967 116.9415 23.15860 117.4236 30.21027 117.9057 38.04582 118.3878 46.39565 118.8699 55.15991 119.3521 64.48456 119.8342 74.82382 120.3163 86.28465 120.7984 97.66527 121.2805 108.1881 121.7626 118.1228 122.2448 127.9386 122.7269 138.1572 123.2090 148.2062 123.6911 157.4417 124.1732 165.6865 124.6553 173.5508 125.1375 181.4147 125.6196 189.3128 126.1017 197.3604 126.5838 206.4747 127.0659 215.6503 127.5480 222.8515 128.0302 227.2924 128.5123 230.8360 128.9944 235.7418 129.4765 241.9749 129.9586 249.2220 130.4407 257.7483 130.9229 267.2440 131.4050 276.4277 131.8871 284.5718 132.3692 292.4518 132.8513 302.0485 133.3334 312.7821 133.8156 321.3045 134.2977 326.6435 134.7798 330.4943 135.2619 332.9576 135.7440 334.3654 136.2261 334.4688 136.7083 331.5702 137.1904 325.1676 137.6725 317.5090 138.1546 310.8980 138.6367 305.5956 139.1188 299.7687 139.6010 292.7547 140.0831 284.5826 140.5652 276.3528 141.0473 267.4253 141.5294 259.0973 142.0115 253.4673 142.4937 251.6002 142.9758 249.7247 143.4579 246.6851 143.9400 242.2549 144.4221 237.7076 144.9042 232.5206 145.3864 227.4688 145.8685 224.1191 146.3506 223.7049 146.8327 223.2424 147.3148 221.8136 147.7969 219.3780 148.2791 216.1008 148.7612 211.6715 149.2433 206.4689 149.7254 201.2608 150.2075 196.1658 150.6896 191.0078 151.1718 185.8417 151.6539 181.4022 152.1360 175.8432 152.6181 168.8348 153.1002 160.7054 153.5823 152.4320 154.0645 143.6953 154.5466 135.1541 155.0287 127.0694 155.5108 120.0019 155.9929 112.7442 156.4750 104.6063 156.9572 95.78419 157.4393 87.66116 157.9214 81.20903 158.4035 75.40553 158.8856 69.30548 159.3677 62.92670 159.8499 56.64146 160.3320 50.52832 160.8141 44.76372 161.2962 39.38840 161.7783 35.34421 162.2604 32.07260 162.7426 28.82771 163.2247 25.65457 163.7068 22.70200 164.1889 20.10155 164.6710 17.97495 165.1531 16.05367 165.6353 13.58844 166.1174 11.08495 166.5995 9.235336 167.0816 8.674469 167.5637 8.703812 168.0458 9.068924 168.5280 9.744492 169.0101 10.18347 169.4922 10.37738 169.9743 10.19057 170.4564 10.17259 170.9385 10.72678 171.4207 11.30653 171.9028 11.22058 172.3849 10.43674 172.8670 9.940430 173.3491 11.14897 173.8312 13.17780 174.3134 14.33673 174.7955 12.86121 175.2776 10.53223 175.7597 9.426102 176.2418 9.689117 176.7239 10.72609 177.2061 12.35571 177.6882 14.38136 178.1703 16.23857 178.6524 17.52403 179.1345 18.51961 179.6166 19.87302 180.0988 21.76868 180.5809 23.29813 181.0630 23.15471 181.5451 21.65669 182.0272 20.09409 182.5093 19.33246 182.9915 18.97249 183.4736 17.98129 183.9557 16.17180 184.4378 14.11609 184.9199 12.38391 185.4020 11.01396 185.8842 10.04314 186.3663 9.870895 186.8484 10.19472 187.3305 9.944885 187.8126 9.022003 188.2947 7.551270 188.7769 5.374268 189.2590 2.542419 189.7411 0.1425480 190.2232 1.202545 190.7053 1.569244 191.1874 1.393814 191.6696 0.5582120 192.1517 0.5135500 192.6338 1.016739 193.1159 0.9368440 193.5980 0.7071990 194.0801 0.6473240 194.5623 0.7287450 195.0444 0.4495240 195.5265 0.3408050 196.0086 1.359573 196.4907 1.948975 196.9728 2.057007 197.4550 2.183182 197.9371 2.765137 198.4192 3.817261 198.9013 4.454010 199.3834 4.573959 199.8655 4.265564 200.3477 3.631317 200.8298 2.588120 201.3119 1.599442 201.7940 0.8231200 202.2761 0.2220150 202.7582 0.3676300 203.2404 1.662933 203.7225 3.474365 204.2046 3.872879 204.6867 2.512878 205.1688 0.9230960 205.6509 8.4853999E-02 206.1331 0.1112820 206.6152 7.4738003E-02 207.0973 0.2053680 207.5794 0.5467380 208.0615 0.1746220 208.5436 1.325584 209.0258 2.451187 209.5079 1.889313 209.9900 0.9816890 210.4721 2.498795 210.9542 1.902527 211.4363 8.6852998E-02 211.9185 0.9281850 212.4006 0.1616740 212.8827 0.7515340 213.3648 0.8146290 213.8469 0.3101650 214.3290 1.018196 214.8112 1.042397 215.2933 0.5948100 215.7754 0.4453350 216.2575 0.6695400 216.7396 1.052856 217.2217 1.546509 217.7038 2.320366 218.1860 2.662300 218.6681 2.410263 219.1502 1.707672 219.6323 1.053078 220.1144 0.4180760 220.5965 0.1166530 221.0787 0.4982600 221.5608 0.7071610 222.0429 0.8244780 222.5250 0.8649900 223.0071 0.8172380 223.4892 0.5486830 223.9714 0.3506700 224.4535 0.8308940 224.9356 0.1514050 225.4177 2.508934 225.8998 4.297516 226.3819 4.755821 226.8641 4.291016 227.3462 4.275055 227.8283 4.783363 228.3104 5.623505 228.7925 6.714561 229.2746 8.154030 229.7568 9.650146 230.2389 11.18936 230.7210 12.78837 231.2031 14.44869 231.6852 16.11084 232.1673 17.91634 232.6495 19.94105 233.1316 22.28912 233.6137 24.61358 234.0958 26.82046 234.5779 28.99356 235.0600 31.35040 235.5422 34.00876 236.0243 36.71677 236.5064 39.33855 236.9885 41.68918 237.4706 44.40439 237.9527 47.74784 238.4349 51.35537 238.9170 54.23091 239.3991 55.93159 239.8812 57.55994 240.3633 59.55928 240.8454 61.99185 241.3276 64.69792 241.8097 68.02702 242.2918 71.46722 242.7739 73.77216 243.2560 74.23997 243.7381 74.65790 244.2203 75.71537 244.7024 77.64776 245.1845 79.52787 245.6666 81.13804 246.1487 82.79713 246.6308 85.28286 247.1130 89.38318 247.5951 93.02473 248.0772 95.29530 248.5593 95.72881 249.0414 96.55607 249.5235 97.71304 250.0057 99.31227 250.4878 101.6205 250.9699 104.9173 251.4520 108.4424 251.9341 111.9884 252.4162 115.6244 252.8984 119.0233 253.3805 122.1675 253.8626 125.0788 254.3447 127.6349 254.8268 129.4541 255.3089 131.8185 255.7911 135.1264 256.2732 139.4702 256.7553 143.8335 257.2374 148.0772 257.7195 152.5725 258.2017 158.0313 258.6838 165.4717 259.1659 171.6275 259.6480 174.9815 260.1301 175.2838 260.6122 178.7168 261.0944 186.7101 261.5765 195.9435 262.0586 202.8826 262.5407 206.6790 263.0228 210.8301 263.5049 215.9894 263.9871 222.1318 264.4692 228.4325 264.9513 234.8621 265.4334 241.6062 265.9155 249.1097 266.3976 257.5009 266.8798 265.4804 267.3619 272.6536 267.8440 279.3227 268.3261 286.4933 268.8082 294.1381 269.2903 302.2605 269.7725 310.9436 270.2546 320.2788 270.7367 329.7206 271.2188 339.1819 271.7009 348.5000 272.1830 357.4471 272.6652 365.9808 273.1473 374.2254 273.6294 382.3792 274.1115 390.4773 274.5936 397.9945 275.0757 404.8330 275.5579 411.1418 276.0400 417.4279 276.5221 423.9616 277.0042 429.5414 277.4863 433.6292 277.9684 436.2576 278.4506 436.9206 278.9327 435.4627 279.4148 432.1422 279.8969 427.2564 280.3790 420.6798 280.8611 413.4220 281.3433 406.2499 281.8254 399.0880 282.3075 390.3284 282.7896 379.9035 283.2717 368.1508 283.7538 355.2179 284.2360 341.0675 284.7181 326.3141 285.2002 310.7517 285.6823 294.5662 286.1644 279.4380 286.6465 265.5375 287.1287 252.5773 287.6108 240.5437 288.0929 229.3899 288.5750 218.2707 289.0571 206.7124 289.5392 194.8723 290.0214 183.6446 290.5035 173.0967 290.9856 162.9602 291.4677 152.8204 291.9498 142.7651 292.4319 133.6803 292.9141 126.0847 293.3962 119.4291 293.8783 112.2023 294.3604 104.4160 294.8425 97.11478 295.3246 91.28282 295.8068 86.59720 296.2889 82.16618 296.7710 77.82761 297.2531 73.52645 297.7352 69.11627 298.2173 64.65245 298.6995 60.37508 299.1816 56.26022 299.6637 52.51944 300.1458 49.90033 300.6279 48.86326 301.1100 48.16568 301.5922 46.05307 302.0743 42.85361 302.5564 39.91424 303.0385 38.43684 303.5206 37.61916 304.0027 36.18229 304.4849 33.79868 304.9670 31.35575 305.4491 29.78759 305.9312 28.84344 306.4133 27.94312 306.8954 27.00854 307.3776 25.90139 307.8597 24.33307 308.3418 22.22157 308.8239 20.30334 309.3060 19.22536 309.7881 18.67039 310.2703 18.17453 310.7524 17.48119 311.2345 16.81645 311.7166 16.44659 312.1987 16.35815 312.6808 16.12844 313.1630 15.24725 313.6451 14.18763 314.1272 13.44906 314.6093 13.61518 315.0914 13.77960 315.5735 13.31259 316.0557 12.36949 316.5378 11.77879 317.0199 12.30410 317.5020 13.07697 317.9841 13.43644 318.4662 12.84544 318.9484 12.40321 319.4305 12.75855 319.9126 13.56652 320.3947 13.91953 320.8768 13.01381 321.3589 11.99670 321.8411 11.42915 322.3232 11.48350 322.8053 11.75820 323.2874 12.38220 323.7695 13.14388 324.2516 13.70829 324.7338 13.98828 325.2159 14.09669 325.6980 14.00039 326.1801 13.61630 326.6622 13.40113 327.1443 13.49178 327.6265 13.71803 328.1086 13.91201 328.5907 14.33730 329.0728 14.42719 329.5549 13.95966 330.0370 12.92511 330.5192 12.11316 331.0013 11.71511 331.4834 11.37139 331.9655 10.79497 332.4476 9.602081 332.9297 8.865723 333.4119 8.986061 333.8940 9.668716 334.3761 9.554077 334.8582 8.246040 335.3403 6.777710 335.8224 5.667282 336.3046 5.013916 336.7867 4.398376 337.2688 3.741646 337.7509 3.165649 338.2330 3.004257 338.7151 3.455559 339.1973 3.700470 339.6794 3.329041 340.1615 2.307785 340.6436 1.504089 341.1257 0.9542920 341.6078 0.5605240 342.0899 0.2060170 342.5721 0.1051710 343.0542 0.3314740 343.5363 0.4083480 344.0184 0.3903120 344.5005 0.5566860 344.9826 0.9296340 345.4648 1.313179 345.9469 1.532936 346.4290 1.602585 346.9111 1.601410 347.3932 1.529091 347.8753 1.419281 348.3575 1.273903 348.8396 1.109238 349.3217 1.099869 349.8038 1.387909 350.2859 1.921028 350.7680 2.664337 351.2502 3.701309 351.7323 4.612587 352.2144 4.897507 352.6965 4.656281 353.1786 4.184204 353.6607 3.362610 354.1429 2.514519 354.6250 2.127518 355.1071 2.233856 355.5892 2.350494 356.0713 1.965576 356.5534 1.378471 357.0356 1.035744 357.5177 1.358078 357.9998 1.762405 358.4819 1.838417 358.9640 1.623825 359.4461 1.324059 359.9283 0.7182540 360.4104 0.2491460 360.8925 0.3709180 361.3746 1.692734 361.8567 2.738159 362.3388 2.772942 362.8210 2.086876 363.3031 1.337624 363.7852 0.6212390 364.2673 2.3712000E-02 364.7494 0.5949020 365.2315 1.115334 365.7137 1.477333 366.1958 1.604744 366.6779 1.576614 367.1600 1.488342 367.6421 1.333382 368.1242 1.137245 368.6064 0.9042360 369.0885 0.6336900 369.5706 0.3197100 370.0527 0.2789610 370.5348 0.7355040 371.0169 0.7472230 371.4991 4.4838000E-02 371.9812 0.6713560 372.4633 1.043571 372.9454 1.209572 373.4275 1.322342 373.9096 1.377243 374.3918 1.393539 374.8739 1.359444 375.3560 1.249390 375.8381 1.215904 376.3202 1.273720 376.8023 1.385780 377.2845 1.527809 377.7666 1.722221 378.2487 1.790726 378.7308 1.563667 379.2129 1.129593 379.6950 1.059654 380.1772 1.348808 380.6593 2.030006 381.1414 3.462242 381.6235 5.504555 382.1056 6.960266 382.5877 7.510750 383.0699 7.427727 383.5520 7.083611 384.0341 6.500023 384.5162 5.908966 384.9983 5.089638 385.4804 4.415062 385.9626 4.899734 386.4447 6.818962 386.9268 8.948402 387.4089 9.929436 387.8910 10.16761 388.3731 10.54745 388.8553 11.98428 389.3374 13.42010 389.8195 13.46796 390.3016 12.21568 390.7837 11.34703 391.2658 12.06155 391.7480 13.65436 392.2301 15.41676 392.7122 17.32006 393.1943 19.10740 393.6764 20.74244 394.1585 22.17951 394.6407 23.24203 395.1228 23.34438 395.6049 23.48275 396.0870 24.20517 396.5691 25.73594 397.0512 27.36615 397.5334 28.96423 398.0155 30.56248 398.4976 32.19662 398.9797 34.14342 399.4618 35.86256 399.9439 37.10974 400.4261 37.88735 400.9082 39.00908 401.3903 40.69815 401.8724 42.53983 402.3545 44.16542 402.8366 44.95454 403.3188 46.87379 403.8009 50.55109 404.2830 55.21922 404.7651 58.78023 405.2472 60.72667 405.7293 62.93295 406.2115 66.40411 406.6936 71.16547 407.1757 75.04432 407.6578 77.82649 408.1399 80.25368 408.6220 83.17190 409.1042 86.55722 409.5863 90.21873 410.0684 94.36664 410.5505 98.64779 411.0326 102.1896 411.5147 105.0612 411.9969 108.1440 412.4790 112.0494 412.9611 116.6272 413.4432 121.6800 413.9253 127.4370 414.4074 133.0571 414.8896 137.4577 415.3717 140.9691 415.8538 144.4244 416.3359 147.7770 416.8180 151.5621 417.3001 156.5123 417.7823 162.6721 418.2644 168.5425 418.7465 173.8529 419.2286 178.2035 419.7107 181.2126 420.1928 182.5171 420.6750 183.0753 421.1571 182.8461 421.6392 182.0975 422.1213 181.5383 422.6034 181.5965 423.0855 181.6531 423.5677 181.4823 424.0498 181.0749 424.5319 180.4110 425.0140 179.9098 425.4961 178.9506 425.9782 176.8474 426.4604 172.3636 426.9425 168.5579 427.4246 165.9880 427.9067 164.4869 428.3888 163.1077 428.8709 161.9707 429.3531 160.7861 429.8352 159.1422 430.3173 156.7457 430.7994 155.5412 431.2815 155.7745 431.7636 156.8882 432.2458 158.1506 432.7279 159.5796 433.2100 160.7654 433.6921 161.2821 434.1742 161.4857 434.6563 162.7215 435.1385 165.0204 435.6206 167.7939 436.1027 170.5339 436.5848 173.3575 437.0669 176.6358 437.5490 180.5513 438.0312 184.6861 438.5133 188.4608 438.9954 192.0931 439.4775 196.1804 439.9596 200.8568 440.4417 206.2426 440.9239 212.6566 441.4060 220.1194 441.8881 227.7731 442.3702 234.9891 442.8523 242.1325 443.3344 249.6145 443.8166 257.6780 444.2987 265.9269 444.7808 274.2613 445.2629 282.6876 445.7450 291.3004 446.2271 299.4300 446.7093 308.1319 447.1914 318.1404 447.6735 330.3885 448.1556 340.8553 448.6377 347.4597 449.1198 353.5766 449.6020 362.9018 450.0841 377.2243 450.5662 390.6344 451.0483 402.3154 451.5304 412.4460 452.0125 421.3882 452.4947 428.9737 452.9768 436.1230 453.4589 443.5281 453.9410 451.2663 454.4231 458.0812 454.9052 463.9120 455.3874 469.2328 455.8695 474.4434 456.3516 479.6522 456.8337 485.5750 457.3158 493.2311 457.7979 501.1596 458.2801 506.4377 458.7622 509.3471 459.2443 512.0225 459.7264 516.1184 460.2085 520.7552 460.6906 524.4472 461.1728 526.6447 461.6549 529.4689 462.1370 535.4213 462.6191 542.7621 463.1012 548.8063 463.5833 552.0082 464.0655 554.2286 464.5476 556.1123 465.0297 557.6768 465.5118 558.9016 465.9939 560.0012 466.4760 560.4403 466.9582 560.0685 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