#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 14:00:18 +0300 (Thu, 26 Apr 2018) $ #$Revision: 590 $ #$URL: svn://172.16.1.111/rod/cif/1/00/01/1000130.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_1000130 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 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 R110146.rod _rod_data_source.block 3500000 _rod_database.code 1000130 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 144.1542 0.0000000E+00 144.6364 0.5923690 145.1185 0.8431240 145.6006 0.2089610 146.0827 0.1319890 146.5648 0.6381610 147.0469 1.774986 147.5291 2.487030 148.0112 2.374168 148.4933 1.791573 148.9754 1.532707 149.4575 1.683510 149.9396 2.031227 150.4218 2.272224 150.9039 2.665581 151.3860 3.586143 151.8681 5.308205 152.3502 7.755295 152.8323 10.14807 153.3145 12.65419 153.7966 14.86130 154.2787 16.33195 154.7608 17.42692 155.2429 18.85005 155.7250 21.19942 156.2072 24.54729 156.6893 27.69395 157.1714 30.73792 157.6535 33.55271 158.1356 35.94135 158.6177 37.99440 159.0999 40.16074 159.5820 43.03278 160.0641 46.86593 160.5462 49.10294 161.0283 48.85825 161.5104 47.41947 161.9926 46.49226 162.4747 46.32021 162.9568 45.90408 163.4389 43.93375 163.9210 40.43714 164.4031 37.12038 164.8853 34.30104 165.3674 31.82409 165.8495 29.55359 166.3316 27.49545 166.8137 25.54268 167.2958 23.51019 167.7780 21.44498 168.2601 19.62162 168.7422 18.39091 169.2243 17.56548 169.7064 16.40063 170.1885 14.67082 170.6707 12.75205 171.1528 10.79353 171.6349 8.842186 172.1170 7.044289 172.5991 5.488670 173.0812 4.178032 173.5634 3.140358 174.0455 2.610916 174.5276 2.211811 175.0097 1.903202 175.4918 1.640007 175.9739 1.355541 176.4561 0.8783000 176.9382 6.1099999E-02 177.4203 0.6269680 177.9024 0.2239840 178.3845 0.8128810 178.8666 1.730385 179.3488 2.582317 179.8309 3.263412 180.3130 3.485653 180.7951 3.048302 181.2772 2.686451 181.7593 2.189579 182.2415 1.923409 182.7236 2.215691 183.2057 3.168114 183.6878 4.391487 184.1699 5.268089 184.6520 5.653587 185.1342 5.995914 185.6163 6.197636 186.0984 6.356083 186.5805 6.651337 187.0626 7.091862 187.5447 7.604328 188.0269 8.122875 188.5090 8.651543 188.9911 9.104820 189.4732 9.432320 189.9553 9.683197 190.4374 9.888744 190.9196 9.979332 191.4017 10.18642 191.8838 11.01357 192.3659 12.51515 192.8480 13.68351 193.3301 13.83911 193.8123 13.24205 194.2944 12.85740 194.7765 13.03751 195.2586 13.37333 195.7407 13.50186 196.2228 13.40205 196.7050 13.00788 197.1871 12.01486 197.6692 10.45626 198.1513 9.366322 198.6334 9.439407 199.1155 9.596493 199.5977 9.085232 200.0798 7.893547 200.5619 6.512394 201.0440 5.319801 201.5261 4.294910 202.0082 3.700794 202.4904 4.000916 202.9725 4.355019 203.4546 4.373932 203.9367 3.996319 204.4188 3.384369 204.9009 2.665424 205.3831 1.743595 205.8652 1.021740 206.3473 0.6234400 206.8294 0.3249890 207.3115 2.2503000E-02 207.7936 0.3089640 208.2758 0.6524960 208.7579 1.023113 209.2400 1.636215 209.7221 1.750607 210.2042 0.8115350 210.6863 0.1531220 211.1685 0.3007510 211.6506 0.4666670 212.1327 1.481716 212.6148 1.759686 213.0969 0.7702180 213.5790 0.1068310 214.0612 4.5929998E-03 214.5433 5.7041001E-02 215.0254 1.5079000E-02 215.5075 0.2879260 215.9896 0.7354470 216.4717 1.354336 216.9539 2.337906 217.4360 2.995811 217.9181 3.233879 218.4002 3.184116 218.8823 2.801731 219.3644 2.073360 219.8466 1.474770 220.3287 1.842285 220.8108 3.458630 221.2929 4.401268 221.7750 3.795422 222.2571 2.616451 222.7393 2.145096 223.2214 2.710392 223.7035 3.603191 224.1856 3.993439 224.6677 3.930725 225.1498 3.689255 225.6320 2.995869 226.1141 2.248581 226.5962 2.298183 227.0783 3.552891 227.5604 4.791882 228.0425 4.454021 228.5247 2.930145 229.0068 1.778839 229.4889 1.918007 229.9710 2.821632 230.4531 3.265404 230.9352 2.932659 231.4174 2.564835 231.8995 2.798428 232.3816 3.454029 232.8637 4.067646 233.3458 4.431282 233.8279 4.610062 234.3101 4.744785 234.7922 4.771156 235.2743 4.683235 235.7564 4.483395 236.2385 4.286156 236.7206 4.300278 237.2028 4.805328 237.6849 5.597160 238.1670 5.793999 238.6491 4.943546 239.1312 4.192432 239.6133 4.013088 240.0955 4.233456 240.5776 4.579872 241.0597 4.953384 241.5418 5.345207 242.0239 5.508759 242.5060 5.314148 242.9882 5.000488 243.4703 4.575474 243.9524 4.098988 244.4345 3.645966 244.9166 3.259724 245.3987 2.931255 245.8809 2.606819 246.3630 2.033092 246.8451 1.827801 247.3272 2.443069 247.8093 3.383297 248.2914 3.952347 248.7736 3.738918 249.2557 3.013187 249.7378 2.900909 250.2199 4.334953 250.7020 5.228531 251.1841 4.865124 251.6663 3.973930 252.1484 3.442787 252.6305 3.702503 253.1126 4.503002 253.5947 5.072205 254.0768 5.595745 254.5590 5.584972 255.0411 4.430611 255.5232 2.959240 256.0053 2.069576 256.4874 2.144783 256.9695 2.912556 257.4517 3.715462 257.9338 4.766018 258.4159 5.584412 258.8980 6.174950 259.3801 6.531116 259.8622 6.565033 260.3444 6.259731 260.8265 5.824200 261.3086 5.652401 261.7907 5.933620 262.2728 6.201244 262.7549 6.377411 263.2371 6.569538 263.7192 6.970955 264.2013 7.622456 264.6834 8.242825 265.1655 8.385143 265.6476 7.770889 266.1298 7.289124 266.6119 6.955177 267.0940 6.742294 267.5761 6.722057 268.0582 6.959583 268.5403 7.320427 269.0225 7.614658 269.5046 7.794846 269.9867 7.773441 270.4688 7.414734 270.9509 7.091106 271.4330 7.111526 271.9152 7.460331 272.3973 7.770271 272.8794 7.692699 273.3615 7.193623 273.8436 6.740761 274.3257 6.181015 274.8079 5.777222 275.2900 5.966305 275.7721 6.698868 276.2542 7.118397 276.7363 6.398392 277.2184 4.700520 277.7006 3.673061 278.1827 3.784592 278.6648 4.228317 279.1469 4.573063 279.6290 4.787094 280.1111 4.747379 280.5933 4.247242 281.0754 3.485550 281.5575 3.125385 282.0396 3.521915 282.5217 3.879395 283.0038 3.583668 283.4860 2.761848 283.9681 2.104862 284.4502 2.001133 284.9323 2.207829 285.4144 2.151222 285.8965 1.685211 286.3787 1.292583 286.8608 1.394932 287.3429 1.836163 287.8250 1.987949 288.3071 1.537201 288.7892 0.8339770 289.2714 0.4111140 289.7535 0.3014340 290.2356 0.1852460 290.7177 0.2301940 291.1998 0.7731060 291.6819 0.9189410 292.1641 0.3964080 292.6462 0.2412610 293.1283 0.3132480 293.6104 0.1076350 294.0925 0.4599380 294.5746 0.5570450 295.0568 0.4268300 295.5389 4.0295001E-02 296.0210 0.7198750 296.5031 1.386600 296.9852 1.496555 297.4673 1.192551 297.9495 0.7839390 298.4316 8.6906001E-02 298.9137 0.5483670 299.3958 0.4611890 299.8779 0.5072250 300.3600 1.486244 300.8422 1.908653 301.3243 1.939846 301.8064 1.799656 302.2885 1.417061 302.7706 0.9958380 303.2527 0.7308430 303.7349 0.6182560 304.2170 0.7064020 304.6991 1.192902 305.1812 1.829281 305.6633 2.265701 306.1454 2.419289 306.6276 2.455578 307.1097 2.489929 307.5918 2.525768 308.0739 2.579014 308.5560 2.606888 309.0381 2.692753 309.5203 2.972076 310.0024 3.476898 310.4845 3.904964 310.9666 3.857414 311.4487 3.487637 311.9308 3.632923 312.4130 4.745052 312.8951 5.990585 313.3772 6.634197 313.8593 6.735138 314.3414 6.595066 314.8235 6.139153 315.3057 5.561756 315.7878 5.439774 316.2699 6.002655 316.7520 6.611523 317.2341 6.554737 317.7162 6.168755 318.1984 6.216751 318.6805 7.394337 319.1626 8.963825 319.6447 9.587250 320.1268 9.072777 320.6089 8.715736 321.0911 9.536591 321.5732 10.89714 322.0553 11.93604 322.5374 12.41482 323.0195 12.61986 323.5016 12.86867 323.9838 13.16814 324.4659 13.41780 324.9480 13.40782 325.4301 13.25999 325.9122 13.17693 326.3943 13.20577 326.8765 13.40931 327.3586 13.86468 327.8407 14.46533 328.3228 14.91366 328.8049 15.03311 329.2870 15.11464 329.7692 15.47227 330.2513 16.08149 330.7334 16.70584 331.2155 17.41171 331.6976 18.03362 332.1797 18.02829 332.6619 17.08125 333.1440 16.23419 333.6261 16.78642 334.1082 18.14190 334.5903 18.84407 335.0724 17.81992 335.5546 16.22469 336.0367 15.62743 336.5188 16.11991 337.0009 16.72331 337.4830 16.95428 337.9651 16.89981 338.4473 16.72666 338.9294 16.41218 339.4115 16.04494 339.8936 15.54418 340.3757 14.96983 340.8578 14.88197 341.3400 15.85312 341.8221 17.02377 342.3042 17.04061 342.7863 15.73002 343.2684 14.35542 343.7505 13.53311 344.2327 13.10129 344.7148 12.67436 345.1969 12.16350 345.6790 11.66682 346.1611 11.44411 346.6432 11.43418 347.1254 11.04667 347.6075 9.631920 348.0896 8.002174 348.5717 7.226551 349.0538 7.399204 349.5359 7.850441 350.0181 8.239346 350.5002 8.530483 350.9823 8.615398 351.4644 8.504425 351.9465 8.135792 352.4286 7.269867 352.9108 6.059128 353.3929 5.209316 353.8750 5.159660 354.3571 5.545982 354.8392 5.432693 355.3214 4.533833 355.8035 3.842983 356.2856 3.963966 356.7677 4.451740 357.2498 4.565121 357.7319 4.079308 358.2141 3.363346 358.6962 2.989529 359.1783 3.040359 359.6604 2.889534 360.1425 1.990654 360.6246 1.150459 361.1068 1.328793 361.5889 2.543518 362.0710 3.827499 362.5531 4.441669 363.0352 4.353249 363.5173 3.842411 363.9995 2.249779 364.4816 0.9217190 364.9637 0.6923030 365.4458 1.256050 365.9279 1.811291 366.4100 1.951122 366.8922 1.779697 367.3743 1.622925 367.8564 1.478661 368.3385 1.350021 368.8206 1.260338 369.3027 1.176414 369.7849 1.004864 370.2670 0.7320060 370.7491 0.5429420 371.2312 0.7494280 371.7133 1.655746 372.1954 1.979874 372.6776 1.301540 373.1597 0.4426800 373.6418 0.1566160 374.1239 0.4668160 374.6060 0.6500050 375.0881 0.8465770 375.5703 0.8074650 376.0524 0.6126480 376.5345 0.4588780 377.0166 5.7739001E-02 377.4987 0.5658260 377.9808 0.9509620 378.4630 0.9807090 378.9451 0.5445020 379.4272 8.5339002E-02 379.9093 0.2044110 380.3914 0.9471740 380.8735 1.304417 381.3557 8.9069996E-03 381.8378 1.490128 382.3199 1.915310 382.8020 1.193413 383.2841 0.1960450 383.7662 2.1805000E-02 384.2484 0.7381820 384.7305 0.8762780 385.2126 0.4982300 385.6947 1.654346 386.1768 1.895203 386.6589 1.503490 387.1411 1.105232 387.6232 1.071167 388.1053 1.311077 388.5874 1.520039 389.0695 1.745758 389.5516 1.839409 390.0338 1.635441 390.5159 1.376068 390.9980 1.303055 391.4801 1.481743 391.9622 1.746788 392.4443 1.888268 392.9265 1.889107 393.4086 1.935257 393.8907 2.131649 394.3728 2.298267 394.8549 2.256901 395.3370 2.073612 395.8192 2.006454 396.3013 2.329788 396.7834 2.893280 397.2655 3.158810 397.7476 3.002949 398.2297 2.868843 398.7119 3.026871 399.1940 3.334255 399.6761 3.611996 400.1582 3.793205 400.6403 3.982567 401.1224 4.360386 401.6046 4.908215 402.0867 5.260544 402.5688 5.283180 403.0509 5.077538 403.5330 4.699028 404.0151 4.137630 404.4973 3.760990 404.9794 3.891171 405.4615 4.265030 405.9436 4.362263 406.4257 4.081955 406.9078 3.850639 407.3900 3.949978 407.8721 4.402290 408.3542 5.209087 408.8363 7.045902 409.3184 8.631428 409.8005 8.925922 410.2827 8.221714 410.7648 7.513290 411.2469 7.221375 411.7290 7.205872 412.2111 7.182377 412.6932 7.187630 413.1754 7.101082 413.6575 6.887280 414.1396 6.579994 414.6217 6.075859 415.1038 5.406555 415.5859 4.971935 416.0681 5.208855 416.5502 6.192291 417.0323 7.072567 417.5144 8.043224 417.9965 8.733479 418.4786 8.899422 418.9608 8.684399 419.4429 8.314049 419.9250 7.890919 420.4071 7.505112 420.8892 7.415443 421.3713 7.850883 421.8535 8.255589 422.3356 8.767849 422.8177 9.142185 423.2998 8.928131 423.7819 8.229496 424.2640 7.830780 424.7462 8.704872 425.2283 10.99394 425.7104 12.47491 426.1925 12.20241 426.6746 12.10738 427.1567 12.64570 427.6389 13.74105 428.1210 15.32966 428.6031 17.46005 429.0852 19.75511 429.5673 21.42777 430.0494 22.33649 430.5316 23.04997 431.0137 23.40197 431.4958 23.80809 431.9779 24.65622 432.4600 25.92874 432.9421 27.10658 433.4243 27.61077 433.9064 27.67081 434.3885 28.30501 434.8706 29.76071 435.3527 31.36266 435.8348 32.83092 436.3170 34.15104 436.7991 35.22925 437.2812 35.79978 437.7633 36.43173 438.2454 38.00011 438.7275 40.29367 439.2097 41.72691 439.6918 41.39253 440.1739 40.36324 440.6560 40.33662 441.1381 41.39554 441.6202 42.17471 442.1024 42.17433 442.5845 41.73711 443.0666 41.15386 443.5487 40.43340 444.0308 39.80521 444.5129 39.47522 444.9951 39.40168 445.4772 39.15770 445.9593 38.78238 446.4414 38.22597 446.9235 37.54885 447.4056 36.65803 447.8878 35.32484 448.3699 33.48183 448.8520 31.44714 449.3341 29.68228 449.8162 28.23060 450.2983 26.97713 450.7805 26.05472 451.2626 25.17901 451.7447 24.08042 452.2268 22.89202 452.7089 22.02414 453.1910 21.81321 453.6732 22.02050 454.1553 21.59510 454.6374 19.99442 455.1195 18.67771 455.6016 17.90199 456.0837 17.44930 456.5659 17.26399 457.0480 17.28411 457.5301 17.24042 458.0122 16.83072 458.4943 16.05948 458.9764 15.24787 459.4586 14.36983 459.9407 13.50630 460.4228 12.70150 460.9049 11.94016 461.3870 11.19767 461.8691 10.47330 462.3513 9.752312 462.8334 8.986576 463.3155 8.181980 463.7976 7.489723 464.2797 6.950985 464.7618 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1.200165 491.2783 1.250099 491.7604 1.112576 492.2425 0.7322390 492.7246 0.2425920 493.2067 0.1703870 493.6888 0.4406050 494.1710 0.5782430 494.6531 0.6109770 495.1352 0.6113240 495.6173 0.2338180 496.0994 0.8626020 496.5815 1.951309 497.0637 2.865028 497.5458 3.477676 498.0279 3.548912 498.5100 2.903069 498.9921 1.841068 499.4742 1.102608 499.9564 0.7619820 500.4385 0.5696220 500.9206 0.6186980 501.4027 0.7000620 501.8848 0.6299400 502.3669 0.4457820 502.8491 0.3895260 503.3312 0.7761340 503.8133 1.429539 504.2954 1.798946 504.7775 1.833935 505.2596 1.992279 505.7418 2.629795 506.2239 3.382420 506.7060 3.796711 507.1881 3.831631 507.6702 3.656796 508.1523 3.182686 508.6345 2.610928 509.1166 2.381275 509.5987 2.535759 510.0808 2.587654 510.5629 2.228134 511.0450 1.526741 511.5272 1.246746 512.0093 1.821255 512.4914 2.251167 512.9735 2.032234 513.4556 1.569008 513.9377 1.552258 514.4199 2.146500 514.9020 2.797520 515.3841 2.760067 515.8662 1.822632 516.3483 1.407352 516.8304 2.298985 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