#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-04-26 13:11:20 +0300 (Thu, 26 Apr 2018) $ #$Revision: 456 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100002.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_8100002 loop_ _publ_author_name 'Perchiazzi, N.' _publ_section_title ; Crystal structure determination and Rietveld refinement of rosasite and mcguinnessite ; _journal_name_full 'Zeitschrift fur Kristallographie Supplement' _journal_page_first 505 _journal_page_last 510 _journal_volume 23 _journal_year 2006 _chemical_compound_source 'Ojuela mine, Durango, Mexico' _chemical_formula_sum 'C H2 Cu1.2 O5 Zn0.8' _chemical_name_mineral Rosasite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90 _cell_angle_beta 110.262 _cell_angle_gamma 90 _cell_length_a 12.8976 _cell_length_b 9.3705 _cell_length_c 3.1623 _cell_volume 358.536 _exptl_crystal_density_diffrn 4.124 _cod_original_formula_sum 'Cu1.2 Zn.8 C O5 H2' _cod_database_code 9014823 _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 R050294.rod _rod_data_source.block 3500000 _rod_database.code 8100002 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 9014823 COD http://www.crystallography.net/cod/9014823.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 113.7366 0.0000000E+00 114.2187 0.4739420 114.7008 1.018280 115.1829 0.8672450 115.6650 0.1106530 116.1471 0.6524350 116.6293 1.086082 117.1114 1.201939 117.5935 7.1696997E-02 118.0756 0.5163990 118.5577 0.3920330 119.0398 0.2573780 119.5220 1.163834 120.0041 0.1988370 120.4862 1.117554 120.9683 1.301693 121.4504 1.838528 121.9325 1.645451 122.4147 1.690037 122.8968 2.482971 123.3789 2.873566 123.8610 2.371040 124.3431 2.777470 124.8252 3.068359 125.3074 3.162228 125.7895 3.131054 126.2716 3.110161 126.7537 3.066963 127.2358 3.101681 127.7179 3.285488 128.2001 3.542652 128.6822 3.777245 129.1643 3.930405 129.6464 4.006229 130.1285 4.057320 130.6106 3.935200 131.0928 3.931839 131.5749 4.153194 132.0570 4.557827 132.5391 5.051418 133.0212 5.561333 133.5033 6.102501 133.9855 6.549038 134.4676 6.776287 134.9497 7.028164 135.4318 7.496262 135.9139 8.175346 136.3960 8.854382 136.8782 9.254738 137.3603 9.288883 137.8424 9.539761 138.3245 10.26930 138.8066 11.14408 139.2887 11.78201 139.7709 12.09548 140.2530 12.18857 140.7351 12.05921 141.2172 11.72649 141.6993 11.58031 142.1814 11.94057 142.6636 12.65921 143.1457 13.18420 143.6278 13.30470 144.1099 13.29159 144.5920 13.40026 145.0741 13.63177 145.5563 13.84779 146.0384 13.88579 146.5205 13.71291 147.0026 13.64729 147.4847 13.91095 147.9668 14.19162 148.4490 14.27722 148.9311 14.13581 149.4132 13.94403 149.8953 14.01252 150.3774 14.60884 150.8595 14.90109 151.3417 14.73688 151.8238 14.35728 152.3059 13.88960 152.7880 13.39681 153.2701 12.93649 153.7522 12.66593 154.2344 12.81630 154.7165 12.91463 155.1986 12.92327 155.6807 12.87661 156.1628 12.81063 156.6449 12.74083 157.1271 12.67514 157.6092 12.65034 158.0913 12.63335 158.5734 12.68036 159.0555 12.79978 159.5376 12.99488 160.0198 13.28907 160.5019 13.72855 160.9840 14.26112 161.4661 14.68527 161.9482 14.92164 162.4303 15.14040 162.9125 15.41929 163.3946 15.75706 163.8767 16.21543 164.3588 16.86593 164.8409 17.68549 165.3230 18.62361 165.8052 19.70179 166.2873 20.77289 166.7694 21.57113 167.2515 21.93651 167.7336 22.58945 168.2157 24.05247 168.6979 26.02206 169.1800 28.08026 169.6621 30.15252 170.1442 32.23066 170.6263 34.19965 171.1084 35.92185 171.5906 37.53070 172.0727 39.00399 172.5548 40.46941 173.0369 42.13467 173.5190 44.15969 174.0011 46.50096 174.4833 48.62055 174.9654 50.39612 175.4475 52.02276 175.9296 53.44121 176.4117 54.74649 176.8938 56.09880 177.3760 57.62410 177.8581 59.32879 178.3402 60.94228 178.8223 62.19749 179.3044 63.62482 179.7865 65.50636 180.2687 67.74763 180.7508 70.03220 181.2329 72.07130 181.7150 73.83974 182.1971 75.77016 182.6792 78.05238 183.1614 80.31326 183.6435 82.35211 184.1256 84.15266 184.6077 85.79428 185.0898 87.29048 185.5719 88.63476 186.0540 90.17245 186.5362 92.16002 187.0183 94.19569 187.5004 95.86218 187.9825 97.10666 188.4646 98.24683 188.9467 99.70972 189.4289 101.3551 189.9110 102.5734 190.3931 103.3209 190.8752 103.5314 191.3573 103.0559 191.8394 101.8012 192.3216 100.0611 192.8037 98.17157 193.2858 96.03905 193.7679 93.30288 194.2500 89.60497 194.7321 85.16654 195.2143 80.63999 195.6964 76.11726 196.1785 71.37399 196.6606 66.09901 197.1427 60.52223 197.6248 55.20166 198.1070 50.52887 198.5891 46.45463 199.0712 42.48121 199.5533 38.54429 200.0354 34.80281 200.5175 31.26353 200.9997 27.97109 201.4818 25.02748 201.9639 22.56808 202.4460 20.60086 202.9281 18.72047 203.4102 16.96806 203.8924 15.28746 204.3745 13.60721 204.8566 11.97546 205.3387 10.55531 205.8208 9.513844 206.3029 8.898571 206.7851 8.179613 207.2672 7.228891 207.7493 6.304205 208.2314 5.515200 208.7135 4.853909 209.1956 4.252581 209.6778 3.647495 210.1599 3.029951 210.6420 2.505508 211.1241 2.069204 211.6062 1.709814 212.0883 1.451910 212.5705 1.279440 213.0526 1.125736 213.5347 0.9308550 214.0168 0.6886670 214.4989 0.4573460 214.9810 0.2124690 215.4632 5.5069998E-03 215.9453 0.1796700 216.4274 0.3065070 216.9095 0.3675820 217.3916 0.3189540 217.8737 0.1622030 218.3559 0.1017990 218.8380 0.1882340 219.3201 0.3421420 219.8022 0.5435520 220.2843 0.7905600 220.7664 0.9513490 221.2486 0.8490700 221.7307 0.5546320 222.2128 0.3769780 222.6949 0.4683360 223.1770 0.6408600 223.6591 0.6629730 224.1413 0.5072230 224.6234 0.3507560 225.1055 0.3344520 225.5876 0.4075700 226.0697 0.4895990 226.5518 0.6227320 227.0340 0.7207430 227.5161 0.6146950 227.9982 0.2400820 228.4803 0.1138130 228.9624 0.2867130 229.4445 0.3358710 229.9267 0.3120960 230.4088 0.2062780 230.8909 5.9912000E-02 231.3730 6.1121002E-02 231.8551 0.1794830 232.3372 0.2083910 232.8194 4.3219000E-02 233.3015 0.2003380 233.7836 0.3880840 234.2657 0.4578970 234.7478 0.4519180 235.2299 0.4661180 235.7121 0.5188160 236.1942 0.5533770 236.6763 0.5491810 237.1584 0.5232300 237.6405 0.4892460 238.1227 0.4508860 238.6048 0.4138160 239.0869 0.3946710 239.5690 0.4074540 240.0511 0.4133190 240.5332 0.3824490 241.0154 0.3514580 241.4975 0.3568700 241.9796 0.4141280 242.4617 0.5139310 242.9438 0.6291040 243.4259 0.7204400 243.9081 0.9003960 244.3902 1.290707 244.8723 1.712815 245.3544 1.977583 245.8365 2.015160 246.3186 1.927554 246.8007 1.951716 247.2829 2.217838 247.7650 2.410420 248.2471 2.488190 248.7292 2.506065 249.2113 2.490032 249.6934 2.454663 250.1756 2.438419 250.6577 2.518000 251.1398 2.756586 251.6219 3.011306 252.1040 3.387537 252.5861 3.722860 253.0683 3.819170 253.5504 3.633293 254.0325 3.349427 254.5146 3.265739 254.9967 3.469482 255.4788 3.752225 255.9610 4.218218 256.4431 4.701544 256.9252 5.049650 257.4073 5.229819 257.8894 5.326887 258.3716 5.449488 258.8537 5.601904 259.3358 5.779894 259.8179 5.970671 260.3000 6.194823 260.7821 6.501658 261.2643 6.892973 261.7464 7.267717 262.2285 7.500154 262.7106 7.543413 263.1927 7.682499 263.6748 7.940859 264.1570 8.284076 264.6391 8.711199 265.1212 9.215138 265.6033 9.728172 266.0854 10.18912 266.5675 10.59149 267.0497 10.96231 267.5318 11.23545 268.0139 11.52167 268.4960 11.90060 268.9781 12.37555 269.4602 12.93590 269.9424 13.62167 270.4245 14.39921 270.9066 15.04389 271.3887 15.42981 271.8708 15.77403 272.3529 16.22649 272.8351 16.78602 273.3172 17.39688 273.7993 18.02944 274.2814 18.69535 274.7635 19.40446 275.2456 20.16140 275.7278 20.97388 276.2099 21.84579 276.6920 22.76408 277.1741 23.69137 277.6562 24.59023 278.1383 25.49777 278.6204 26.46361 279.1025 27.51408 279.5847 28.65304 280.0668 29.86800 280.5489 31.14662 281.0310 32.48605 281.5131 33.91394 281.9952 35.41298 282.4774 36.97323 282.9595 38.62181 283.4416 40.11206 283.9237 41.09400 284.4058 41.73022 284.8879 42.79236 285.3701 44.69236 285.8522 46.81099 286.3343 48.45124 286.8164 49.62193 287.2985 50.75648 287.7806 52.03579 288.2628 53.45518 288.7449 54.99194 289.2270 56.66320 289.7091 58.42762 290.1912 60.34752 290.6733 62.37384 291.1555 64.32861 291.6376 66.12224 292.1197 67.76030 292.6018 69.24918 293.0839 70.50222 293.5660 71.79195 294.0482 73.41325 294.5303 75.18482 295.0124 76.79461 295.4945 78.10832 295.9766 79.18224 296.4587 80.07906 296.9409 80.75050 297.4230 81.39803 297.9051 82.40749 298.3872 83.38430 298.8693 83.80983 299.3514 83.46587 299.8336 82.64380 300.3157 81.72418 300.7978 80.73735 301.2799 79.48637 301.7620 77.80290 302.2441 75.83613 302.7263 73.66816 303.2084 71.30064 303.6905 68.80414 304.1726 66.25902 304.6547 63.67111 305.1368 60.83250 305.6190 57.43364 306.1011 53.96569 306.5832 50.81742 307.0653 48.01067 307.5474 45.33753 308.0295 42.62162 308.5117 39.88330 308.9938 37.27555 309.4759 34.75231 309.9580 32.48030 310.4401 30.62100 310.9222 29.10670 311.4044 27.66809 311.8865 26.16814 312.3686 24.60748 312.8507 22.95573 313.3328 21.07168 313.8149 19.36469 314.2971 18.05583 314.7792 17.03833 315.2613 16.12088 315.7434 15.22889 316.2255 14.36849 316.7076 13.53596 317.1898 12.69219 317.6719 11.97046 318.1540 11.63575 318.6361 11.37079 319.1182 10.75821 319.6003 9.568009 320.0825 8.283426 320.5646 7.621744 321.0467 7.687761 321.5288 7.709456 322.0109 7.438068 322.4930 7.023619 322.9752 6.527564 323.4573 5.957229 323.9394 5.442067 324.4215 5.149414 324.9036 5.075352 325.3857 4.923873 325.8679 4.593099 326.3500 4.219360 326.8321 3.881373 327.3142 3.583638 327.7963 3.334171 328.2784 3.134582 328.7606 2.986270 329.2427 2.909525 329.7248 2.957671 330.2069 2.987389 330.6890 2.906130 331.1711 2.745890 331.6533 2.568710 332.1354 2.385914 332.6175 2.212065 333.0996 2.086230 333.5817 2.024952 334.0638 1.955769 334.5460 1.858327 335.0281 1.727281 335.5102 1.535376 335.9923 1.243867 336.4744 0.9604350 336.9565 0.8194670 337.4387 0.8286040 337.9208 0.8600190 338.4029 0.8934340 338.8850 0.9164200 339.3671 0.9165310 339.8492 0.8919110 340.3314 0.8548210 340.8135 0.8018050 341.2956 0.7384190 341.7777 0.7150860 342.2598 0.7888020 342.7419 0.8322170 343.2241 0.6950620 343.7062 0.4161850 344.1883 0.1974750 344.6704 0.1947300 345.1525 0.3091390 345.6346 0.3043390 346.1168 0.1261270 346.5989 3.4556001E-02 347.0810 1.6381999E-02 347.5631 0.1770800 348.0452 0.2680100 348.5273 0.1888830 349.0095 7.0056997E-02 349.4916 6.4291000E-02 349.9737 0.1738020 350.4558 0.3041050 350.9379 0.4542310 351.4200 0.5705820 351.9022 0.5681110 352.3843 0.4105570 352.8664 0.2242890 353.3485 5.2972000E-02 353.8306 8.7366000E-02 354.3127 0.1195840 354.7949 1.0588000E-02 355.2770 0.2027090 355.7591 0.3638490 356.2412 0.5001190 356.7233 0.5232030 357.2054 0.3077580 357.6876 1.0943000E-02 358.1697 0.2204280 358.6518 0.2888680 359.1339 0.2829110 359.6160 0.2274960 360.0981 0.1365230 360.5803 8.6778000E-02 361.0624 0.1477260 361.5445 0.2079320 362.0266 0.1471170 362.5087 1.8067000E-02 362.9908 0.1420160 363.4730 0.1251570 363.9551 2.1357000E-02 364.4372 7.5860000E-03 364.9193 0.1726790 365.4014 0.2745440 365.8835 0.1480680 366.3657 0.1054420 366.8478 0.2759590 367.3299 0.2867030 367.8120 0.2222510 368.2941 0.2219090 368.7762 0.3140750 369.2584 0.3419100 369.7405 0.2467280 370.2226 9.9312000E-02 370.7047 5.7732001E-02 371.1868 0.2121050 371.6689 0.3115880 372.1511 0.2955640 372.6332 0.1572490 373.1153 8.0729999E-02 373.5974 0.1167010 374.0795 0.1572890 374.5616 0.1440030 375.0438 9.2784002E-02 375.5259 5.0310999E-02 376.0080 4.3122999E-02 376.4901 6.0881998E-02 376.9722 6.7500003E-02 377.4543 4.8087001E-02 377.9365 3.6865000E-02 378.4186 2.9095000E-02 378.9007 3.4852002E-02 379.3828 7.1750998E-02 379.8649 0.1427970 380.3470 0.2263230 380.8292 0.2925010 381.3113 0.3369390 381.7934 0.3754630 382.2755 0.3996480 382.7576 0.4260080 383.2397 0.4735900 383.7219 0.5341930 384.2040 0.5732590 384.6861 0.5550740 385.1682 0.4881770 385.6503 0.5120510 386.1324 0.7312960 386.6146 0.9295670 387.0967 1.068773 387.5788 1.165672 388.0609 1.248346 388.5430 1.328213 389.0251 1.390146 389.5073 1.391380 389.9894 1.260865 390.4715 1.222536 390.9536 1.331901 391.4357 1.492356 391.9178 1.662139 392.4000 1.826625 392.8821 1.954856 393.3642 2.005368 393.8463 1.976230 394.3284 1.994383 394.8105 2.085286 395.2927 2.192000 395.7748 2.317112 396.2569 2.445177 396.7390 2.550712 397.2211 2.615805 397.7032 2.661963 398.1854 2.741971 398.6675 2.872553 399.1496 2.986678 399.6317 3.053504 400.1138 3.107699 400.5959 3.174741 401.0780 3.257075 401.5602 3.334946 402.0423 3.404173 402.5244 3.463432 403.0065 3.463820 403.4886 3.356525 403.9707 3.249958 404.4529 3.237812 404.9350 3.290450 405.4171 3.317803 405.8992 3.279830 406.3813 3.194163 406.8634 3.082512 407.3456 2.943059 407.8277 2.794592 408.3098 2.614284 408.7919 2.446627 409.2740 2.373595 409.7561 2.437213 410.2383 2.493219 410.7204 2.429799 411.2025 2.288148 411.6846 2.198188 412.1667 2.213753 412.6488 2.243650 413.1310 2.145711 413.6131 1.924298 414.0952 1.724401 414.5773 1.521194 415.0594 1.381438 415.5415 1.412371 416.0237 1.587501 416.5058 1.746810 416.9879 1.787816 417.4700 1.729661 417.9521 1.664854 418.4342 1.561787 418.9164 1.480054 419.3985 1.461366 419.8806 1.474403 420.3627 1.453368 420.8448 1.369320 421.3269 1.285747 421.8091 1.304286 422.2912 1.482917 422.7733 1.600546 423.2554 1.674473 423.7375 1.677100 424.2196 1.535077 424.7018 1.288665 425.1839 1.072521 425.6660 0.9831740 426.1481 1.001011 426.6302 1.014669 427.1123 1.099846 427.5945 1.096823 428.0766 0.8750020 428.5587 0.6141790 429.0408 0.5111730 429.5229 0.6193670 430.0050 0.8045060 430.4872 0.8778800 430.9693 0.8133960 431.4514 0.7478790 431.9335 0.6889810 432.4156 0.6240850 432.8977 0.5029340 433.3799 0.3690660 433.8620 0.3364550 434.3441 0.5214000 434.8262 0.8198750 435.3083 0.9093000 435.7904 0.7106980 436.2726 0.5206270 436.7547 0.4382690 437.2368 0.4160310 437.7189 0.4380140 438.2010 0.5063480 438.6831 0.5465060 439.1653 0.4461750 439.6474 0.2446500 440.1295 0.1780060 440.6116 0.3505410 441.0937 0.5311890 441.5758 0.4844610 442.0580 0.2784610 442.5401 0.1142050 443.0222 5.6116000E-02 443.5043 5.9039999E-02 443.9864 9.7772002E-02 444.4685 0.1660630 444.9507 0.2145500 445.4328 0.2121490 445.9149 0.1838590 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