#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:50:18 +0300 (Thu, 24 May 2018) $ #$Revision: 816 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000306.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_1000306 loop_ _publ_author_name 'Arlt, T.' 'Armbruster, T.' _publ_section_title ; Single-crystal X-ray structure refinement of cornwallite, Cu5(AsO4)2(OH)4: A comparison with its polymorph cornubite and the (PO4)-analogue pseudomalachite Locality: Clara mine, Oberwolfach, Black Forest, Germany Note: Biso for O2 and O4 switched to match calculated values ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 468 _journal_page_last 480 _journal_volume 1999 _journal_year 1999 _chemical_compound_source R110146 _chemical_formula_sum 'As1.8 Cu5 H4 O12 P0.2' _chemical_name_mineral Cornwallite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 91.87 _cell_angle_gamma 90 _cell_length_a 4.600 _cell_length_b 5.757 _cell_length_c 17.380 _cell_volume 460.016 _exptl_crystal_density_diffrn 4.727 _cod_original_cell_volume 460.015 _cod_original_formula_sum 'Cu5 (As1.8 P.2) O12 H4' _cod_database_code 9009405 _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 R110146.rod _rod_data_source.block 3500000 _rod_database.code 1000306 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 9009405 COD http://www.crystallography.net/cod/9009405.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 149.7925 0.0000000E+00 150.2747 2.170893 150.7568 1.897835 151.2389 0.3582950 151.7210 0.8238450 152.2031 0.2884560 152.6852 2.787960 153.1674 6.409595 153.6495 11.31578 154.1316 17.82587 154.6137 26.02548 155.0958 35.66358 155.5779 46.63799 156.0601 58.81712 156.5422 72.44304 157.0243 87.84689 157.5064 104.6085 157.9885 121.9282 158.4706 140.4937 158.9528 158.9237 159.4349 176.5478 159.9170 192.9636 160.3991 209.0779 160.8812 225.9362 161.3633 242.7821 161.8455 257.6344 162.3276 270.0778 162.8097 280.0558 163.2918 287.9203 163.7739 294.5953 164.2560 297.7973 164.7382 296.1487 165.2203 290.0666 165.7024 281.1615 166.1845 268.8369 166.6666 254.5814 167.1487 239.8147 167.6309 224.2184 168.1130 208.7418 168.5951 193.8845 169.0772 179.6342 169.5593 166.3266 170.0414 154.3435 170.5236 143.3181 171.0057 132.9582 171.4878 122.8163 171.9699 113.4142 172.4520 105.3347 172.9341 98.51065 173.4163 92.58967 173.8984 87.52482 174.3805 83.13608 174.8626 79.25293 175.3447 75.66953 175.8268 72.56563 176.3090 70.13187 176.7911 68.38240 177.2732 67.19853 177.7553 65.85354 178.2374 64.21577 178.7195 62.80942 179.2017 61.94173 179.6838 61.40793 180.1659 60.74250 180.6480 59.89228 181.1301 59.54812 181.6122 60.62578 182.0944 62.82896 182.5765 65.14780 183.0586 67.09753 183.5407 68.86781 184.0228 70.94044 184.5049 73.29720 184.9871 75.97496 185.4692 78.97147 185.9513 82.30368 186.4334 85.90576 186.9155 89.79035 187.3976 93.93937 187.8798 98.44699 188.3619 103.3619 188.8440 108.3825 189.3261 113.0322 189.8082 117.3639 190.2903 121.4661 190.7725 125.1425 191.2546 128.6541 191.7367 132.6291 192.2188 136.8936 192.7009 142.0748 193.1830 149.1394 193.6652 158.0062 194.1473 168.0628 194.6294 179.3420 195.1115 191.7621 195.5936 204.2284 196.0757 216.8517 196.5579 229.2045 197.0400 241.1886 197.5221 253.0577 198.0042 262.1121 198.4863 267.1740 198.9684 268.2362 199.4506 265.2444 199.9327 257.9468 200.4148 247.2905 200.8969 234.6042 201.3790 219.3743 201.8611 203.1135 202.3433 186.3268 202.8254 168.9141 203.3075 152.4828 203.7896 137.2030 204.2717 123.1066 204.7538 110.5541 205.2360 99.64197 205.7181 89.84511 206.2002 80.94913 206.6823 73.00105 207.1644 65.57108 207.6465 58.19059 208.1287 51.35281 208.6108 45.34329 209.0929 40.29788 209.5750 35.72420 210.0571 31.29224 210.5392 26.83862 211.0214 23.09720 211.5035 20.27991 211.9856 18.17242 212.4677 15.87516 212.9498 13.14737 213.4319 10.75845 213.9140 9.255661 214.3962 8.912560 214.8783 8.456924 215.3604 7.701859 215.8425 6.766724 216.3246 6.153870 216.8067 5.904472 217.2889 5.881790 217.7710 6.013123 218.2531 6.314629 218.7352 6.725380 219.2173 7.276306 219.6994 7.937019 220.1816 8.495605 220.6637 8.810776 221.1458 9.274437 221.6279 10.17046 222.1100 11.71115 222.5921 13.15073 223.0743 14.48894 223.5564 15.68653 224.0385 16.59657 224.5206 17.10093 225.0027 17.47968 225.4848 17.98033 225.9670 18.92735 226.4491 19.20537 226.9312 18.65434 227.4133 17.37273 227.8954 15.73107 228.3775 13.60003 228.8597 11.34687 229.3418 9.210487 229.8239 7.236328 230.3060 5.262970 230.7881 3.195770 231.2702 1.105461 231.7524 0.5555500 232.2345 1.611160 232.7166 2.469917 233.1987 3.352608 233.6808 4.377419 234.1629 5.169510 234.6451 5.761452 235.1272 6.094910 235.6093 5.941353 236.0914 5.115021 236.5735 4.027985 237.0556 2.941826 237.5378 2.010323 238.0199 0.8049470 238.5020 0.7912220 238.9841 2.692245 239.4662 4.500168 239.9483 6.240952 240.4305 7.835251 240.9126 9.261879 241.3947 10.60970 241.8768 11.50729 242.3589 11.86780 242.8410 11.82834 243.3232 11.83359 243.8053 12.09809 244.2874 12.11900 244.7695 11.57722 245.2516 10.17735 245.7337 8.846176 246.2159 7.743484 246.6980 6.736061 247.1801 5.346642 247.6622 3.183022 248.1443 1.202850 248.6264 5.9455998E-02 249.1086 0.2057950 249.5907 0.6343230 250.0728 1.527725 250.5549 2.670929 251.0370 3.512833 251.5191 4.078819 252.0013 4.298546 252.4834 4.095985 252.9655 3.294296 253.4476 2.532753 253.9297 1.823662 254.4118 1.148239 254.8940 0.4841160 255.3761 4.2702001E-02 255.8582 0.7837910 256.3403 1.879517 256.8224 3.354813 257.3046 5.100937 257.7867 7.200241 258.2688 9.495071 258.7509 11.66118 259.2330 13.58873 259.7151 15.56082 260.1973 17.69347 260.6794 19.95773 261.1615 22.31348 261.6436 24.65051 262.1257 27.14584 262.6078 30.08914 263.0900 33.47511 263.5721 37.27638 264.0542 41.53726 264.5363 46.41254 265.0184 51.04089 265.5005 55.33388 265.9827 59.58286 266.4648 64.30959 266.9469 69.58373 267.4290 75.05678 267.9111 80.77580 268.3932 86.74982 268.8754 92.32468 269.3575 97.30756 269.8396 102.1701 270.3217 107.4827 270.8038 113.3512 271.2859 119.1927 271.7681 124.9241 272.2502 130.5038 272.7323 135.5282 273.2144 140.0293 273.6965 143.7297 274.1786 146.3469 274.6608 147.9151 275.1429 148.3235 275.6250 147.4856 276.1071 145.4642 276.5892 142.5759 277.0714 138.8363 277.5535 134.3185 278.0356 129.0321 278.5177 122.9497 278.9998 116.3538 279.4819 109.2085 279.9641 101.5891 280.4462 94.04907 280.9283 86.52264 281.4104 79.25798 281.8925 72.36137 282.3746 65.83475 282.8568 59.62329 283.3389 53.69473 283.8210 48.09930 284.3031 42.99593 284.7852 38.38182 285.2673 34.15826 285.7495 30.23150 286.2316 26.59996 286.7137 23.22987 287.1958 20.11053 287.6779 17.25835 288.1600 14.73799 288.6422 12.54992 289.1243 10.54644 289.6064 8.606377 290.0885 6.752403 290.5706 5.315788 291.0527 4.389717 291.5349 3.700188 292.0170 2.857300 292.4991 1.880997 292.9812 0.8690570 293.4633 0.2004240 293.9454 1.229897 294.4276 1.931252 294.9097 2.258766 295.3918 2.391693 295.8739 2.553566 296.3560 2.723854 296.8381 2.769386 297.3203 2.683105 297.8024 2.412613 298.2845 1.735100 298.7666 0.6031800 299.2487 0.5293880 299.7308 1.178230 300.2130 1.464218 300.6951 1.717712 301.1772 1.785500 301.6593 2.033691 302.1414 3.140320 302.6235 5.080559 303.1057 7.208061 303.5878 8.914337 304.0699 10.42506 304.5520 12.12795 305.0341 14.23718 305.5162 16.50655 305.9984 18.75876 306.4805 20.96136 306.9626 23.10013 307.4447 24.79435 307.9268 26.48242 308.4089 28.76840 308.8911 32.10355 309.3732 35.66195 309.8553 38.71429 310.3374 41.42906 310.8195 44.41171 311.3016 47.88667 311.7838 51.77303 312.2659 56.07300 312.7480 60.84059 313.2301 65.83431 313.7122 70.95038 314.1943 76.23113 314.6765 81.69437 315.1586 87.42204 315.6407 93.28226 316.1228 99.18916 316.6049 105.0309 317.0870 111.3007 317.5692 118.4218 318.0513 125.9961 318.5334 133.4279 319.0155 140.4146 319.4976 147.3321 319.9797 154.3408 320.4619 161.4653 320.9440 168.3803 321.4261 174.9736 321.9082 181.2587 322.3903 187.2211 322.8724 192.7782 323.3546 198.0510 323.8367 202.8710 324.3188 207.2709 324.8009 212.0038 325.2830 217.2888 325.7651 222.8363 326.2473 228.4474 326.7294 233.7100 327.2115 239.4901 327.6936 246.0642 328.1757 253.2671 328.6578 260.5264 329.1400 268.6005 329.6221 276.0627 330.1042 282.4173 330.5863 287.5376 331.0684 291.9183 331.5505 295.6674 332.0327 298.6311 332.5148 300.4405 332.9969 301.1338 333.4790 300.5758 333.9611 298.6689 334.4432 295.2886 334.9254 290.8869 335.4075 285.0929 335.8896 278.6230 336.3717 272.5404 336.8538 267.2567 337.3359 261.4582 337.8180 254.6335 338.3001 246.8396 338.7823 239.6663 339.2644 233.3609 339.7465 227.3568 340.2286 221.0811 340.7107 214.5219 341.1928 208.0897 341.6750 201.9671 342.1571 196.0799 342.6392 190.5804 343.1213 185.5002 343.6034 180.4093 344.0855 174.8365 344.5677 168.8528 345.0498 163.0350 345.5319 157.5268 346.0140 152.1649 346.4961 146.6007 346.9782 140.8667 347.4604 135.1828 347.9425 129.5523 348.4246 124.0480 348.9067 119.2343 349.3888 115.1875 349.8709 111.6011 350.3531 108.2309 350.8352 105.0293 351.3173 101.8495 351.7994 98.38786 352.2815 94.98079 352.7636 92.23909 353.2458 90.17085 353.7279 88.32270 354.2100 86.40005 354.6921 84.42912 355.1742 82.48844 355.6563 80.85358 356.1385 79.00570 356.6206 76.22691 357.1027 72.68510 357.5848 69.26623 358.0669 66.56589 358.5490 64.16357 359.0312 61.69437 359.5133 59.12016 359.9954 56.39793 360.4775 53.32501 360.9596 50.05404 361.4417 46.97643 361.9239 44.40070 362.4060 41.91736 362.8881 39.24074 363.3702 36.26291 363.8523 33.52001 364.3344 31.35814 364.8166 29.46270 365.2987 27.45869 365.7808 25.17927 366.2629 22.91505 366.7450 20.72401 367.2271 18.60881 367.7093 16.59428 368.1914 14.71371 368.6735 12.91279 369.1556 11.14135 369.6377 9.189102 370.1198 7.576126 370.6020 6.482735 371.0841 5.764053 371.5662 4.887260 372.0483 3.707924 372.5304 2.555405 373.0125 1.569984 373.4947 0.8179320 373.9768 5.1270001E-02 374.4589 0.7820210 374.9410 1.597015 375.4231 2.226585 375.9052 2.603790 376.3874 2.993073 376.8695 3.499382 377.3516 4.119331 377.8337 4.555084 378.3158 4.773697 378.7979 4.906845 379.2801 5.113640 379.7622 5.404152 380.2443 5.532745 380.7264 5.413162 381.2085 5.133171 381.6906 4.928497 382.1728 4.802979 382.6549 4.666382 383.1370 4.479897 383.6191 4.238678 384.1012 3.932945 384.5833 3.558472 385.0655 3.121429 385.5476 2.719139 386.0297 2.287025 386.5118 1.615234 386.9939 0.4997630 387.4760 0.8851010 387.9582 2.395508 388.4403 4.044373 388.9224 5.520119 389.4045 6.332764 389.8866 6.862534 390.3687 7.668854 390.8509 9.171539 391.3330 10.73892 391.8151 11.83682 392.2972 12.59286 392.7793 13.54436 393.2614 15.02364 393.7436 16.74773 394.2257 18.59728 394.7078 20.64918 395.1899 22.54205 395.6720 23.83923 396.1541 24.94775 396.6363 26.52211 397.1184 29.16765 397.6005 31.88637 398.0826 34.28871 398.5647 36.29339 399.0468 38.51483 399.5290 40.95615 400.0111 43.66827 400.4932 46.69563 400.9753 50.19202 401.4574 53.80708 401.9395 57.44514 402.4217 61.15550 402.9038 65.08391 403.3859 69.17635 403.8680 73.56809 404.3501 78.38947 404.8322 83.71531 405.3144 89.05610 405.7965 94.32000 406.2786 99.63040 406.7607 105.1793 407.2428 111.0081 407.7249 116.8847 408.2071 122.7454 408.6892 128.5719 409.1713 134.0170 409.6534 139.0527 410.1355 143.9937 410.6176 149.3767 411.0998 155.0467 411.5819 159.9515 412.0640 163.8625 412.5461 166.9648 413.0282 169.7259 413.5103 172.0607 413.9925 173.5621 414.4746 173.8076 414.9567 173.1445 415.4388 172.0271 415.9209 170.4582 416.4030 168.6737 416.8852 166.9528 417.3673 165.1205 417.8494 162.8917 418.3315 159.8583 418.8136 156.6297 419.2957 153.1836 419.7779 149.6978 420.2600 147.0857 420.7421 146.2758 421.2242 146.2155 421.7063 146.0862 422.1884 145.1956 422.6706 145.2503 423.1527 146.9482 423.6348 149.8395 424.1169 153.0662 424.5990 156.1419 425.0811 159.9175 425.5633 164.4272 426.0454 169.5087 426.5275 176.3996 427.0096 185.6177 427.4917 196.3110 427.9738 207.8076 428.4560 219.8930 428.9381 233.1404 429.4202 247.5769 429.9023 263.0171 430.3844 279.6592 430.8665 297.3324 431.3487 316.4159 431.8308 336.9853 432.3129 358.9113 432.7950 382.9581 433.2771 409.3389 433.7592 437.1861 434.2414 465.6572 434.7235 494.8148 435.2056 525.4943 435.6877 558.0971 436.1698 592.1885 436.6519 627.4526 437.1341 663.9119 437.6162 701.3726 438.0983 741.2571 438.5804 782.1238 439.0625 821.7589 439.5446 860.0964 440.0268 896.1500 440.5089 929.4795 440.9910 959.9990 441.4731 987.0167 441.9552 1012.474 442.4373 1032.899 442.9195 1046.424 443.4016 1052.976 443.8837 1053.423 444.3658 1047.898 444.8479 1036.500 445.3300 1019.335 445.8122 995.0795 446.2943 966.5493 446.7764 932.7299 447.2585 894.8098 447.7406 855.8369 448.2227 814.7764 448.7049 773.8684 449.1870 733.1180 449.6691 692.7232 450.1512 653.3274 450.6333 614.9013 451.1154 578.0409 451.5976 543.2414 452.0797 510.7072 452.5618 480.6999 453.0439 453.2115 453.5260 428.4524 454.0081 405.6205 454.4903 384.7094 454.9724 365.2822 455.4545 346.8996 455.9366 329.7071 456.4187 313.5057 456.9008 298.3967 457.3830 284.3641 457.8651 272.3815 458.3472 261.7951 458.8293 251.0666 459.3114 239.2334 459.7935 227.3358 460.2757 216.5146 460.7578 206.6798 461.2399 197.1419 461.7220 187.4985 462.2041 177.9239 462.6862 168.6804 463.1684 159.8315 463.6505 151.3076 464.1326 143.1011 464.6147 135.3231 465.0968 127.9749 465.5789 121.4101 466.0611 115.1425 466.5432 108.9329 467.0253 102.8332 467.5074 97.11949 467.9895 92.00124 468.4716 87.13263 468.9538 82.37332 469.4359 77.70430 469.9180 73.30225 470.4001 69.11261 470.8822 65.17693 471.3643 61.54166 471.8465 58.23840 472.3286 55.13795 472.8107 52.21358 473.2928 49.48900 473.7749 46.84221 474.2570 44.27348 474.7392 41.85202 475.2213 39.55898 475.7034 37.42783 476.1855 35.76500 476.6676 34.68729 477.1497 33.79002 477.6319 32.65337 478.1140 31.27744 478.5961 29.66731 479.0782 27.42862 479.5603 25.20258 480.0424 23.82576 480.5246 23.21571 481.0067 22.75513 481.4888 22.15884 481.9709 21.47868 482.4530 20.72369 482.9352 19.79005 483.4173 19.04475 483.8994 18.71007 484.3815 18.63363 484.8636 18.58970 485.3457 18.55916 485.8279 18.52182 486.3100 18.45147 486.7921 18.34891 487.2742 18.32915 487.7563 18.53235 488.2384 18.67753 488.7206 18.57167 489.2027 18.02644 489.6848 17.78618 490.1669 18.01357 490.6490 18.38559 491.1311 18.32037 491.6133 17.74249 492.0954 17.27810 492.5775 17.16170 493.0596 17.29314 493.5417 17.31834 494.0238 17.23355 494.5060 17.07195 494.9881 16.80705 495.4702 16.50713 495.9523 16.32475 496.4344 16.30103 496.9165 16.28514 497.3987 16.15115 497.8808 15.91933 498.3629 15.63969 498.8450 15.29387 499.3271 14.94719 499.8092 14.59074 500.2914 14.21355 500.7735 13.95025 501.2556 14.20012 501.7377 14.40100 502.2198 14.07693 502.7019 12.65963 503.1841 11.70935 503.6662 11.98872 504.1483 12.75330 504.6304 13.06765 505.1125 12.50156 505.5946 12.22002 506.0768 12.54725 506.5589 13.25145 507.0410 13.26738 507.5231 12.39399 508.0052 11.43543 508.4873 10.78198 508.9695 10.44572 509.4516 10.15099 509.9337 9.924744 510.4158 9.602600 510.8979 8.928101 511.3800 7.959953 511.8622 7.027344 512.3443 6.194580 512.8264 5.514259 513.3085 5.086426 513.7906 4.836731 514.2728 4.543625 514.7549 4.078789 515.2370 3.521545 515.7191 2.917206 516.2012 2.278946 516.6833 1.735352 517.1655 1.451210 517.6476 1.189491 518.1297 0.7483900 518.6118 0.2617650 519.0939 1.029320 519.5760 1.398453 520.0582 1.417206 520.5403 1.242172 521.0224 0.6252140 521.5045 0.1709440 521.9866 0.1150740 522.4688 0.4585950 522.9509 0.5790710 523.4330 0.4684300 523.9151 0.1675030 524.3972 0.3427430 524.8793 1.067093 525.3615 1.767937 525.8436 2.417671 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