#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:41:42 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1234 $ #$URL: svn://172.16.1.111/rod/cif/1/00/06/1000646.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_1000646 loop_ _publ_author_name 'Wildner, M.' 'Giester, G.' 'Lengauer, C. L.' 'McCammon, C. A.' _publ_section_title ; Structure and crystal chemistry of vivianite-type compounds: Crystal structures of erythrite and annabergite with a Mossbauer study of erythrite ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 187 _journal_page_last 192 _journal_volume 8 _journal_year 1996 _chemical_compound_source R060564 _chemical_formula_sum 'As2 Co2.01 Fe0.74 H16 Ni0.25 O16' _chemical_name_mineral Erythrite _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 104.98 _cell_angle_gamma 90 _cell_length_a 10.251 _cell_length_b 13.447 _cell_length_c 4.764 _cell_volume 634.377 _exptl_crystal_density_diffrn 3.122 _cod_original_cell_volume 634.378 _cod_original_formula_sum 'Co2.01 Fe.74 Ni.25 As2 O16 H16' _cod_database_code 9005271 _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 R060564.rod _rod_data_source.block 3500000 _rod_database.code 1000646 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 9005271 COD http://www.crystallography.net/cod/9005271.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 93.48840 0.0000000E+00 93.97052 7.039978 94.45264 6.800903 94.93475 4.753998 95.41687 3.281250 95.89898 4.397797 96.38110 5.647064 96.86321 6.021576 97.34533 4.819458 97.82745 1.476929 98.30956 0.2831730 98.79168 0.1268920 99.27380 1.234375 99.75591 2.136932 100.2380 2.752167 100.7201 3.370758 101.2023 4.684174 101.6844 6.649353 102.1665 7.754822 102.6486 7.243805 103.1307 5.784851 103.6128 4.617767 104.0950 3.664124 104.5771 3.258545 105.0592 3.569489 105.5413 4.167145 106.0234 4.794952 106.5055 5.565369 106.9877 6.561584 107.4698 8.102051 107.9519 11.07980 108.4340 13.44620 108.9161 14.73126 109.3982 14.89450 109.8804 14.15570 110.3625 11.89352 110.8446 7.328522 111.3267 5.013580 111.8088 5.617645 112.2909 7.053894 112.7731 9.322479 113.2552 12.24164 113.7373 15.79178 114.2194 20.59181 114.7015 26.20996 115.1836 31.55275 115.6658 36.25743 116.1479 40.48590 116.6300 44.35863 117.1121 48.31068 117.5942 52.46494 118.0763 56.99840 118.5584 61.64316 119.0406 67.06589 119.5227 74.16800 120.0048 82.25771 120.4869 89.70795 120.9690 96.31552 121.4511 101.2377 121.9333 103.7921 122.4154 104.3080 122.8975 101.9626 123.3796 95.13174 123.8617 83.36661 124.3438 71.15543 124.8260 60.12167 125.3081 49.91403 125.7902 40.16321 126.2723 30.60532 126.7544 21.74979 127.2365 14.97446 127.7187 11.05739 128.2008 8.117859 128.6829 5.477173 129.1650 3.259995 129.6471 1.738159 130.1292 1.185211 130.6114 0.3323940 131.0935 0.2823652 131.5756 0.2696840 132.0577 0.7793120 132.5398 1.433243 133.0219 1.815720 133.5041 2.290680 133.9862 3.245392 134.4683 4.869751 134.9504 5.863678 135.4325 6.202530 135.9146 6.101318 136.3968 5.561478 136.8789 4.644699 137.3610 3.556763 137.8431 2.545914 138.3252 1.664444 138.8073 0.4711910 139.2895 1.161621 139.7716 3.048996 140.2537 5.224167 140.7358 7.847107 141.2179 10.10527 141.7000 10.69067 142.1821 9.787140 142.6643 8.659409 143.1464 7.728210 143.6285 6.957855 144.1106 6.197693 144.5927 5.271606 145.0748 4.506454 145.5570 4.072693 146.0391 3.965942 146.5212 4.249039 147.0033 5.181366 147.4854 6.864014 147.9675 8.210556 148.4497 8.397537 148.9318 8.582001 149.4139 9.438736 149.8960 11.09747 150.3781 13.18130 150.8602 15.05319 151.3424 17.74318 151.8245 21.05984 152.3066 25.00722 152.7887 29.52281 153.2708 34.60515 153.7529 40.24165 154.2351 46.39334 154.7172 52.93069 155.1993 59.48657 155.6814 66.99828 156.1635 75.93945 156.6456 85.74319 157.1278 95.77225 157.6099 105.7449 158.0920 115.5829 158.5741 124.9044 159.0562 135.5893 159.5383 143.8674 160.0205 149.3640 160.5026 151.7666 160.9847 150.1179 161.4668 143.3919 161.9489 132.2516 162.4310 120.9014 162.9131 108.5064 163.3953 96.74864 163.8774 86.54651 164.3595 77.85239 164.8416 70.47150 165.3237 64.69508 165.8058 60.19305 166.2880 55.98727 166.7701 51.94237 167.2522 48.13728 167.7343 44.71416 168.2164 41.70412 168.6985 38.84969 169.1807 36.05237 169.6628 33.37492 170.1449 30.89008 170.6270 28.68597 171.1091 26.66666 171.5912 24.62622 172.0734 22.54382 172.5555 20.48280 173.0376 18.25490 173.5197 16.08163 174.0018 14.29575 174.4839 13.17708 174.9661 12.60851 175.4482 11.87152 175.9303 10.69147 176.4124 9.639252 176.8945 8.922073 177.3766 8.432587 177.8588 7.964478 178.3409 7.335342 178.8230 6.540161 179.3051 6.106796 179.7872 6.292603 180.2693 6.581589 180.7515 6.865952 181.2336 7.132599 181.7157 7.405518 182.1978 7.709564 182.6799 8.052963 183.1620 8.312576 183.6441 8.181396 184.1263 8.202194 184.6084 8.696198 185.0905 9.620667 185.5726 10.72537 186.0547 11.77029 186.5368 12.74332 187.0190 13.77023 187.5011 15.22032 187.9832 16.48828 188.4653 17.10695 188.9474 17.00999 189.4296 16.49644 189.9117 15.80664 190.3938 14.96761 190.8759 14.10416 191.3580 13.17249 191.8401 12.21185 192.3223 11.28908 192.8044 10.48012 193.2865 9.658447 193.7686 8.498505 194.2507 7.183792 194.7328 6.340225 195.2150 6.361649 195.6971 6.950439 196.1792 7.477036 196.6613 7.777252 197.1434 8.346802 197.6255 9.506653 198.1077 11.14987 198.5898 13.05731 199.0719 15.03716 199.5540 17.15799 200.0361 19.74803 200.5182 22.93228 201.0004 26.49806 201.4825 30.11751 201.9646 33.92836 202.4467 38.23657 202.9288 43.36252 203.4109 49.27443 203.8930 55.26189 204.3752 61.52838 204.8573 67.63293 205.3394 73.55962 205.8215 79.18703 206.3036 84.32407 206.7857 88.78522 207.2679 92.56479 207.7500 95.88148 208.2321 98.92570 208.7142 101.2922 209.1963 102.5658 209.6784 102.9690 210.1606 103.0369 210.6427 103.1968 211.1248 103.4348 211.6069 103.9242 212.0890 104.6160 212.5711 105.5318 213.0533 106.7195 213.5354 108.1523 214.0175 109.7373 214.4996 111.3494 214.9817 112.9071 215.4638 115.1946 215.9460 118.6581 216.4281 122.2825 216.9102 125.4768 217.3923 128.3042 217.8744 131.3624 218.3565 135.2843 218.8387 140.2410 219.3208 144.2929 219.8029 147.2525 220.2850 149.6080 220.7671 151.5630 221.2492 153.1636 221.7314 154.4667 222.2135 155.4754 222.6956 156.1597 223.1777 156.8629 223.6598 158.1040 224.1419 158.9954 224.6240 158.8642 225.1062 157.6845 225.5883 155.8735 226.0704 153.8824 226.5525 151.5219 227.0346 147.9079 227.5167 142.2213 227.9989 135.7218 228.4810 129.5969 228.9631 123.9262 229.4452 118.1799 229.9273 111.9046 230.4094 105.2881 230.8916 98.81168 231.3737 92.55434 231.8558 86.49637 232.3379 80.62379 232.8200 74.94069 233.3021 69.43210 233.7843 63.83466 234.2664 58.44235 234.7485 53.79237 235.2306 50.19380 235.7127 47.25316 236.1948 44.33758 236.6770 41.29946 237.1591 38.84418 237.6412 37.59858 238.1233 37.05414 238.6054 36.72394 239.0875 36.44370 239.5697 36.33754 240.0518 36.61113 240.5339 37.30412 241.0160 38.26923 241.4981 39.40741 241.9802 40.78954 242.4624 42.56817 242.9445 44.84389 243.4266 47.37569 243.9087 49.73584 244.3908 51.82483 244.8729 54.00595 245.3550 56.37161 245.8372 58.86157 246.3193 61.48297 246.8014 64.25182 247.2835 67.01060 247.7656 69.59631 248.2477 72.16629 248.7299 74.10686 249.2120 75.62906 249.6941 76.40237 250.1762 76.15790 250.6583 74.81383 251.1404 72.46877 251.6226 69.09918 252.1047 64.20695 252.5868 59.41154 253.0689 54.80380 253.5510 50.38182 254.0331 46.07231 254.5153 41.88326 254.9974 37.90189 255.4795 34.20406 255.9616 30.73185 256.4437 27.76712 256.9258 25.34596 257.4080 23.31645 257.8901 21.55637 258.3722 20.03227 258.8543 18.78476 259.3364 17.90001 259.8185 17.50955 260.3007 17.17212 260.7828 16.80483 261.2649 16.52753 261.7470 16.39425 262.2291 16.41746 262.7112 16.60654 263.1934 16.98289 263.6755 17.59439 264.1576 18.23562 264.6397 19.19055 265.1218 19.93871 265.6039 20.05023 266.0861 19.60733 266.5682 19.08475 267.0503 18.95569 267.5324 19.30334 268.0145 19.53633 268.4966 19.41966 268.9788 19.42294 269.4609 19.90295 269.9430 20.75420 270.4251 21.55190 270.9072 21.92953 271.3893 21.86743 271.8715 21.97379 272.3536 22.38706 272.8357 22.83453 273.3178 22.98723 273.7999 23.02705 274.2820 23.49164 274.7642 24.78833 275.2463 26.83338 275.7284 28.73226 276.2105 30.40365 276.6926 32.07734 277.1747 33.74719 277.6568 35.49042 278.1389 37.46208 278.6211 39.75775 279.1032 42.30802 279.5853 44.81926 280.0674 47.35219 280.5495 49.81590 281.0316 52.19473 281.5138 54.48367 281.9959 56.69900 282.4780 58.85616 282.9601 60.88605 283.4422 62.55020 283.9243 63.77612 284.4065 64.86791 284.8886 66.03355 285.3707 67.07744 285.8528 67.71316 286.3349 67.84226 286.8170 67.53919 287.2992 66.85578 287.7813 65.72028 288.2634 64.52232 288.7455 63.54012 289.2276 62.44397 289.7097 60.74055 290.1919 58.30128 290.6740 55.63014 291.1561 53.36589 291.6382 51.61455 292.1203 49.46443 292.6024 46.45195 293.0846 43.21111 293.5667 40.37746 294.0488 38.01797 294.5309 35.80953 295.0130 33.44250 295.4951 30.91854 295.9773 28.56998 296.4594 26.45753 296.9415 24.48783 297.4236 22.63874 297.9057 20.90051 298.3878 19.14133 298.8700 17.25169 299.3521 15.26199 299.8342 13.36489 300.3163 11.33170 300.7984 9.608345 301.2805 8.636429 301.7627 8.268486 302.2448 7.797653 302.7269 6.824280 303.2090 5.508781 303.6911 4.338181 304.1732 3.262558 304.6554 2.373672 305.1375 1.751617 305.6196 1.349731 306.1017 1.086349 306.5838 0.9858170 307.0659 0.9099880 307.5481 0.5538860 308.0302 0.8004465 308.5123 0.7945180 308.9944 1.216423 309.4765 1.500031 309.9586 1.784721 310.4408 2.108917 310.9229 2.420303 311.4050 2.677658 311.8871 2.901001 312.3692 2.917374 312.8513 2.482323 313.3335 1.919052 313.8156 1.666183 314.2977 1.797981 314.7798 1.948006 315.2619 1.741776 315.7440 1.204552 316.2262 0.7949140 316.7083 0.7082600 317.1904 0.6501460 317.6725 0.3815230 318.1546 0.6760490 318.6367 0.6870960 319.1188 1.343491 319.6010 2.045105 320.0831 2.684761 320.5652 3.271477 321.0473 3.793106 321.5294 4.240471 322.0115 4.616432 322.4937 4.935310 322.9758 5.204384 323.4579 5.416267 323.9400 5.557373 324.4221 5.644821 324.9042 5.648468 325.3864 5.593674 325.8685 5.443810 326.3506 5.080399 326.8327 4.428238 327.3148 3.692337 327.7969 3.252251 328.2791 3.196815 328.7612 2.890694 329.2433 2.000977 329.7254 0.9017790 330.2075 1.9881999E-02 330.6896 0.5715410 331.1718 1.033234 331.6539 1.550667 332.1360 2.126503 332.6181 2.460175 333.1002 2.263985 333.5823 2.030701 334.0645 2.218773 334.5466 2.778679 335.0287 3.229164 335.5108 3.208664 335.9929 2.781128 336.4750 2.482994 336.9572 2.328583 337.4393 2.268555 337.9214 2.389847 338.4035 2.594383 338.8856 2.646622 339.3677 2.431984 339.8499 2.014137 340.3320 1.542717 340.8141 0.9770510 341.2962 0.4411090 341.7783 4.1161001E-02 342.2604 0.4819560 342.7426 0.8340990 343.2247 1.082382 343.7068 1.418823 344.1889 2.159019 344.6710 3.573067 345.1531 4.577698 345.6353 4.864014 346.1174 4.942986 346.5995 5.119179 347.0816 5.454407 347.5637 5.994232 348.0458 6.822029 348.5280 7.963905 349.0101 8.833832 349.4922 9.246315 349.9743 9.623840 350.4564 10.23983 350.9385 10.96239 351.4207 11.47554 351.9028 11.58911 352.3849 11.36194 352.8670 11.03124 353.3491 10.22247 353.8312 9.774826 354.3134 10.11848 354.7955 10.74743 355.2776 11.07764 355.7597 10.90535 356.2418 10.42129 356.7239 9.924408 357.2061 9.304306 357.6882 8.922775 358.1703 9.009010 358.6524 9.138397 359.1345 8.954956 359.6166 8.475266 360.0987 8.016418 360.5808 7.893585 361.0630 8.141838 361.5451 8.389175 362.0272 8.625145 362.5093 8.866951 362.9914 9.126007 363.4735 9.397469 363.9557 9.631981 364.4378 9.781319 364.9199 9.928345 365.4020 10.44590 365.8841 11.78566 366.3662 12.85485 366.8484 13.40591 367.3305 13.70722 367.8126 13.97324 368.2947 14.28085 368.7768 14.65212 369.2589 15.16364 369.7411 15.93648 370.2232 16.52712 370.7053 16.82780 371.1874 17.08876 371.6695 17.48096 372.1516 17.94118 372.6338 18.26067 373.1159 18.25535 373.5980 17.95203 374.0801 17.61836 374.5622 17.09489 375.0443 16.70710 375.5265 16.63763 376.0086 16.76897 376.4907 16.92643 376.9728 17.06258 377.4549 17.09135 377.9370 16.74202 378.4192 15.80529 378.9013 15.08694 379.3834 15.02357 379.8655 15.13037 380.3476 15.01138 380.8297 14.59059 381.3119 14.14398 381.7940 14.00235 382.2761 14.15670 382.7582 14.15076 383.2403 13.73340 383.7224 13.37971 384.2046 13.45340 384.6867 13.86089 385.1688 14.26071 385.6509 14.43259 386.1330 14.47757 386.6151 14.62730 387.0973 14.90102 387.5794 15.19240 388.0615 15.44509 388.5436 15.64436 389.0257 15.77683 389.5078 15.85756 389.9900 15.82050 390.4721 15.54378 390.9542 15.10069 391.4363 14.82645 391.9184 14.85618 392.4005 14.98992 392.8827 15.01657 393.3648 14.97458 393.8469 14.84773 394.3290 14.53651 394.8111 14.13749 395.2932 13.79392 395.7754 13.51141 396.2575 13.31072 396.7396 13.29646 397.2217 13.45010 397.7038 13.40975 398.1859 13.00383 398.6681 12.54846 399.1501 12.19093 399.6323 11.94049 400.1144 11.83421 400.5965 11.91251 401.0786 12.08732 401.5607 12.11063 402.0428 11.85895 402.5250 11.69493 403.0071 11.81146 403.4892 11.98324 403.9713 11.91959 404.4534 11.56561 404.9355 11.12537 405.4177 10.83230 405.8998 10.71698 406.3819 10.61765 406.8640 10.54247 407.3461 10.47421 407.8282 10.43348 408.3104 10.39357 408.7925 10.30860 409.2746 10.15462 409.7567 9.916466 410.2388 9.514511 410.7209 8.630653 411.2031 8.003662 411.6852 7.874809 412.1673 7.924881 412.6494 7.862663 413.1315 7.607872 413.6136 7.251999 414.0958 6.881554 414.5779 6.442329 415.0600 6.202522 415.5421 6.402641 416.0242 6.584427 416.5063 6.479187 416.9885 6.207512 417.4706 6.089912 417.9527 6.364838 418.4348 6.910683 418.9169 7.305779 419.3990 7.476372 419.8812 7.655060 420.3633 7.702095 420.8454 7.897667 421.3275 8.640610 421.8096 10.04302 422.2917 11.47387 422.7739 12.07301 423.2560 11.90533 423.7381 12.40819 424.2202 14.14544 424.7023 16.12685 425.1844 17.54559 425.6666 18.54513 426.1487 19.65929 426.6308 21.13170 427.1129 22.84012 427.5950 24.59286 428.0771 26.39487 428.5593 28.31247 429.0414 30.39763 429.5235 32.61592 430.0056 34.81751 430.4877 36.88832 430.9698 39.20748 431.4520 42.05907 431.9341 45.26514 432.4162 48.53364 432.8983 51.79339 433.3804 54.98331 433.8625 57.95284 434.3447 60.63780 434.8268 63.71669 435.3089 67.19608 435.7910 71.08890 436.2731 75.60912 436.7552 80.57849 437.2374 85.44235 437.7195 89.85307 438.2016 93.95864 438.6837 98.25000 439.1658 102.8062 439.6479 107.4673 440.1301 112.2557 440.6122 117.1116 441.0943 121.9525 441.5764 126.7460 442.0585 131.5792 442.5406 136.5986 443.0227 141.9504 443.5049 146.5096 443.9870 149.8491 444.4691 152.8119 444.9512 155.8313 445.4333 158.5842 445.9154 160.5466 446.3976 161.4109 446.8797 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