#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:21:09 +0300 (Thu, 24 May 2018) $ #$Revision: 665 $ #$URL: svn://172.16.1.111/rod/cif/8/10/00/8100015.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_8100015 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 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 R050294.rod _rod_data_source.block 3500000 _rod_database.code 8100015 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 114.0488 0.0000000E+00 114.5309 1.591923 115.0130 1.529724 115.4951 0.3168870 115.9772 0.6109010 116.4594 0.5124740 116.9415 2.066772 117.4236 3.506477 117.9057 5.128517 118.3878 7.248978 118.8699 10.08727 119.3521 13.35661 119.8342 17.11175 120.3163 21.39235 120.7984 25.51957 121.2805 29.22266 121.7626 32.46721 122.2448 35.20251 122.7269 37.35530 123.2090 38.99675 123.6911 40.12733 124.1732 40.68359 124.6553 40.96863 125.1375 40.93819 125.6196 40.77634 126.1017 41.07266 126.5838 42.35274 127.0659 44.29816 127.5480 46.36269 128.0302 48.49492 128.5123 50.69304 128.9944 52.87679 129.4765 55.06699 129.9586 57.48266 130.4407 60.38379 130.9229 63.67129 131.4050 66.90122 131.8871 69.70269 132.3692 72.55695 132.8513 76.61348 133.3334 81.62850 133.8156 86.24085 134.2977 89.80532 134.7798 93.03831 135.2619 96.86206 135.7440 101.6262 136.2261 107.0844 136.7083 112.7521 137.1904 118.8718 137.6725 124.5669 138.1546 128.9991 138.6367 132.1092 139.1188 134.5453 139.6010 136.5308 140.0831 138.0695 140.5652 138.8443 141.0473 138.7325 141.5294 138.0682 142.0115 137.3113 142.4937 136.5898 142.9758 135.4458 143.4579 133.5546 143.9400 130.6345 144.4221 128.3297 144.9042 126.6017 145.3864 125.4727 145.8685 125.1210 146.3506 126.3654 146.8327 127.2628 147.3148 127.1786 147.7969 125.8268 148.2791 124.1605 148.7612 122.2479 149.2433 120.0391 149.7254 117.3571 150.2075 113.7816 150.6896 110.1303 151.1718 106.7586 151.6539 104.3127 152.1360 101.2094 152.6181 96.87583 153.1002 91.78194 153.5823 87.35480 154.0645 84.33664 154.5466 81.48061 155.0287 78.21189 155.5108 74.01884 155.9929 69.87936 156.4750 65.81700 156.9572 61.88191 157.4393 58.39297 157.9214 55.54724 158.4035 53.04407 158.8856 50.68602 159.3677 48.20770 159.8499 46.07935 160.3320 44.61186 160.8141 43.70669 161.2962 42.77291 161.7783 41.25475 162.2604 39.79327 162.7426 38.91698 163.2247 39.44377 163.7068 40.00673 164.1889 39.84853 164.6710 39.06601 165.1531 38.55394 165.6353 38.86219 166.1174 39.51945 166.5995 40.06325 167.0816 39.87199 167.5637 39.85263 168.0458 40.70471 168.5280 42.42726 169.0101 44.31715 169.4922 45.95412 169.9743 47.45944 170.4564 48.99345 170.9385 50.16612 171.4207 51.66324 171.9028 54.03242 172.3849 57.64909 172.8670 61.35923 173.3491 64.06548 173.8312 66.28915 174.3134 68.98758 174.7955 72.95918 175.2776 77.42860 175.7597 81.39071 176.2418 84.77221 176.7239 88.11343 177.2061 92.08440 177.6882 96.52464 178.1703 100.9153 178.6524 104.9279 179.1345 108.8061 179.6166 112.9416 180.0988 117.4361 180.5809 121.9793 181.0630 126.2101 181.5451 130.2233 182.0272 134.2216 182.5093 138.0750 182.9915 142.0204 183.4736 146.6340 183.9557 152.0732 184.4378 157.8963 184.9199 163.7047 185.4020 169.4236 185.8842 175.2330 186.3663 181.2086 186.8484 187.3159 187.3305 193.1985 187.8126 198.8322 188.2947 204.3661 188.7769 210.4092 189.2590 216.9142 189.7411 222.6613 190.2232 226.7682 190.7053 229.4047 191.1874 231.8836 191.6696 234.4219 192.1517 236.7230 192.6338 238.4996 193.1159 239.7789 193.5980 239.8288 194.0801 238.3210 194.5623 235.2802 195.0444 230.5637 195.5265 224.0896 196.0086 216.0398 196.4907 206.6768 196.9728 195.9555 197.4550 184.2911 197.9371 171.5565 198.4192 157.7281 198.9013 144.4000 199.3834 131.6505 199.8655 119.6019 200.3477 108.3034 200.8298 97.75715 201.3119 88.05177 201.7940 79.12768 202.2761 70.97797 202.7582 63.71553 203.2404 57.46216 203.7225 52.01724 204.2046 46.82296 204.6867 41.83389 205.1688 37.22885 205.6509 33.14908 206.1331 29.56735 206.6152 26.59033 207.0973 24.43210 207.5794 22.77789 208.0615 20.59750 208.5436 17.70764 209.0258 14.76128 209.5079 12.13687 209.9900 9.840469 210.4721 7.879539 210.9542 6.281029 211.4363 5.007912 211.9185 3.977928 212.4006 3.272278 212.8827 2.623016 213.3648 1.881729 213.8469 1.002548 214.3290 0.1384660 214.8112 0.7848280 215.2933 1.664093 215.7754 2.143929 216.2575 2.131020 216.7396 1.897232 217.2217 1.559700 217.7038 1.047020 218.1860 0.6582870 218.6681 0.4558560 219.1502 0.3853910 219.6323 0.2712020 220.1144 0.1644590 220.5965 7.6782003E-02 221.0787 0.5922850 221.5608 1.577461 222.0429 2.285133 222.5250 2.539894 223.0071 2.499504 223.4892 2.765762 223.9714 3.509377 224.4535 4.293465 224.9356 4.851616 225.4177 4.985710 225.8998 5.373741 226.3819 6.085045 226.8641 7.069153 227.3462 8.166771 227.8283 9.491966 228.3104 10.75389 228.7925 11.81239 229.2746 12.72626 229.7568 13.32003 230.2389 13.57745 230.7210 13.51570 231.2031 13.16224 231.6852 12.38002 232.1673 11.50970 232.6495 10.73657 233.1316 10.17396 233.6137 9.449257 234.0958 8.511765 234.5779 7.427330 235.0600 6.395943 235.5422 5.415314 236.0243 4.470581 236.5064 3.541245 236.9885 2.572380 237.4706 1.750374 237.9527 1.154198 238.4349 0.6964190 238.9170 0.1498490 239.3991 0.6208720 239.8812 1.279083 240.3633 1.662788 240.8454 1.639809 241.3276 1.661980 241.8097 1.697868 242.2918 1.786797 242.7739 2.037262 243.2560 2.593605 243.7381 3.089172 244.2203 3.385040 244.7024 3.441154 245.1845 3.398590 245.6666 3.188438 246.1487 2.911880 246.6308 2.789024 247.1130 2.974602 247.5951 3.059738 248.0772 2.860397 248.5593 2.257027 249.0414 1.814445 249.5235 1.594727 250.0057 1.497169 250.4878 1.350021 250.9699 1.096771 251.4520 0.8987730 251.9341 0.8393170 252.4162 0.9786830 252.8984 0.9597700 253.3805 0.7415540 253.8626 0.3962170 254.3447 2.3697000E-02 254.8268 0.3914490 255.3089 0.8084030 255.7911 1.227608 256.2732 1.659889 256.7553 1.981979 257.2374 2.049973 257.7195 2.151253 258.2017 2.708008 258.6838 4.018715 259.1659 5.093750 259.6480 5.552963 260.1301 5.350952 260.6122 5.752129 261.0944 7.018166 261.5765 8.567886 262.0586 9.743645 262.5407 10.33449 263.0228 11.15405 263.5049 12.51969 263.9871 14.39841 264.4692 15.58920 264.9513 15.74911 265.4334 15.78429 265.9155 16.61693 266.3976 18.51355 266.8798 20.26244 267.3619 21.59054 267.8440 22.56787 268.3261 23.66526 268.8082 24.86758 269.2903 26.21525 269.7725 27.71250 270.2546 29.31456 270.7367 31.22462 271.2188 33.59609 271.7009 36.25679 272.1830 38.43771 272.6652 39.92522 273.1473 41.44124 273.6294 43.54462 274.1115 46.33925 274.5936 49.18249 275.0757 52.01549 275.5579 54.88231 276.0400 57.76707 276.5221 60.60804 277.0042 63.68915 277.4863 67.24990 277.9684 71.32465 278.4506 75.31708 278.9327 79.04445 279.4148 82.84483 279.8969 87.51290 280.3790 93.13248 280.8611 99.03038 281.3433 104.7268 281.8254 110.2544 282.3075 116.5637 282.7896 123.8316 283.2717 131.6371 283.7538 139.3699 284.2360 147.0281 284.7181 154.6944 285.2002 162.1907 285.6823 169.6117 286.1644 177.9805 286.6465 187.3620 287.1287 197.1639 287.6108 206.4720 288.0929 215.3303 288.5750 224.5824 289.0571 234.5491 289.5392 245.2001 290.0214 256.1733 290.5035 267.3999 290.9856 279.1006 291.4677 291.5808 291.9498 304.8145 292.4319 318.1918 292.9141 331.5692 293.3962 345.0734 293.8783 358.9647 294.3604 373.1913 294.8425 387.9182 295.3246 403.7464 295.8068 420.4308 296.2889 436.7489 296.7710 452.3644 297.2531 467.7685 297.7352 484.0852 298.2173 501.0812 298.6995 517.3136 299.1816 531.8847 299.6637 544.8179 300.1458 555.8311 300.6279 565.0238 301.1100 572.1274 301.5922 577.3577 302.0743 580.3783 302.5564 579.8336 303.0385 574.6670 303.5206 565.5378 304.0027 553.0111 304.4849 537.0535 304.9670 518.4891 305.4491 497.7867 305.9312 475.2539 306.4133 451.6082 306.8954 426.2477 307.3776 400.3751 307.8597 375.5022 308.3418 351.5192 308.8239 328.4885 309.3060 306.3098 309.7881 284.8793 310.2703 264.7548 310.7524 246.0209 311.2345 228.4783 311.7166 212.1138 312.1987 196.9349 312.6808 183.2405 313.1630 171.5191 313.6451 161.1185 314.1272 151.2440 314.6093 141.6288 315.0914 132.5624 315.5735 124.2804 316.0557 116.7793 316.5378 109.9797 317.0199 104.0295 317.5020 98.69358 317.9841 93.74069 318.4662 89.34840 318.9484 85.13663 319.4305 80.95232 319.9126 76.85980 320.3947 73.02322 320.8768 69.41703 321.3589 66.13021 321.8411 63.18813 322.3232 60.61737 322.8053 58.42436 323.2874 56.88750 323.7695 55.68176 324.2516 54.29192 324.7338 52.26864 325.2159 50.38992 325.6980 48.91609 326.1801 47.92106 326.6622 47.03033 327.1443 46.40972 327.6265 45.79172 328.1086 44.89995 328.5907 43.33139 329.0728 41.95201 329.5549 40.94197 330.0370 40.30124 330.5192 39.64930 331.0013 39.01526 331.4834 38.34074 331.9655 37.57471 332.4476 36.67939 332.9297 35.74754 333.4119 34.76025 333.8940 33.74219 334.3761 32.85967 334.8582 32.33685 335.3403 31.63091 335.8224 30.37872 336.3046 28.24905 336.7867 26.57645 337.2688 25.52225 337.7509 24.82156 338.2330 23.89099 338.7151 22.65546 339.1973 21.44840 339.6794 20.37237 340.1615 19.43869 340.6436 18.65089 341.1257 18.07208 341.6078 17.52564 342.0899 16.79162 342.5721 15.88076 343.0542 14.84032 343.5363 13.58759 344.0184 12.23677 344.5005 11.32370 344.9826 10.90339 345.4648 10.58208 345.9469 9.996002 346.4290 9.171986 346.9111 8.394421 347.3932 7.691483 347.8753 7.084915 348.3575 6.666210 348.8396 6.425537 349.3217 6.233364 349.8038 6.088619 350.2859 5.926411 350.7680 5.545803 351.2502 4.876431 351.7323 4.167175 352.2144 3.704220 352.6965 3.434883 353.1786 3.217636 353.6607 3.010250 354.1429 2.801971 354.6250 2.612839 355.1071 2.447849 355.5892 2.185955 356.0713 1.592354 356.5534 0.8722880 357.0356 0.3295480 357.5177 0.1636090 357.9998 0.1370660 358.4819 0.1338960 358.9640 0.1455500 359.4461 0.1254080 359.9283 1.8692000E-02 360.4104 0.1144600 360.8925 0.2268520 361.3746 0.3165470 361.8567 0.3706670 362.3388 0.3108790 362.8210 0.2100910 363.3031 0.2342300 363.7852 0.6270600 364.2673 1.003487 364.7494 1.150352 365.2315 0.9623410 365.7137 0.8531040 366.1958 0.9902730 366.6779 1.217495 367.1600 1.353146 367.6421 1.365364 368.1242 1.296314 368.6064 1.130325 369.0885 0.8617940 369.5706 0.6028670 370.0527 0.3011970 370.5348 4.7690999E-02 371.0169 8.7364003E-02 371.4991 4.6473999E-02 371.9812 4.0688001E-02 372.4633 0.1757970 372.9454 0.5503540 373.4275 0.9219090 373.9096 1.393192 374.3918 1.686436 374.8739 1.579472 375.3560 0.8909870 375.8381 0.6462750 376.3202 0.9832420 376.8023 1.587818 377.2845 1.961494 377.7666 2.046185 378.2487 2.206291 378.7308 2.580631 379.2129 3.137836 379.6950 3.632065 380.1772 4.054054 380.6593 4.478333 381.1414 4.984428 381.6235 5.562283 382.1056 6.171173 382.5877 6.832947 383.0699 7.473198 383.5520 7.853706 384.0341 8.012962 384.5162 8.311653 384.9983 9.099426 385.4804 10.17926 385.9626 11.14719 386.4447 11.96434 386.9268 12.66347 387.4089 13.21400 387.8910 13.67221 388.3731 14.15352 388.8553 14.65281 389.3374 15.23534 389.8195 15.97059 390.3016 16.84646 390.7837 17.81270 391.2658 18.90734 391.7480 20.03690 392.2301 21.10176 392.7122 22.03066 393.1943 22.95306 393.6764 23.88816 394.1585 24.85578 394.6407 25.89508 395.1228 26.83634 395.6049 28.00417 396.0870 29.66701 396.5691 32.06421 397.0512 34.23384 397.5334 35.82904 398.0155 37.16034 398.4976 38.59219 398.9797 40.13797 399.4618 41.82396 399.9439 43.67509 400.4261 45.68892 400.9082 47.77382 401.3903 50.05172 401.8724 52.28246 402.3545 54.32932 402.8366 56.17671 403.3188 57.83859 403.8009 59.36190 404.2830 60.67939 404.7651 61.59457 405.2472 62.02724 405.7293 62.26707 406.2115 62.45701 406.6936 62.60382 407.1757 62.46356 407.6578 62.04816 408.1399 61.31030 408.6220 60.14624 409.1042 58.56113 409.5863 56.71324 410.0684 54.43447 410.5505 52.09007 411.0326 50.68745 411.5147 50.18425 411.9969 49.46858 412.4790 47.39073 412.9611 44.51525 413.4432 42.25391 413.9253 40.83124 414.4074 39.76247 414.8896 38.66827 415.3717 37.53808 415.8538 36.33128 416.3359 34.87626 416.8180 33.44143 417.3001 32.30982 417.7823 31.46195 418.2644 30.70555 418.7465 29.79149 419.2286 28.96007 419.7107 28.48122 420.1928 28.81521 420.6750 28.99106 421.1571 28.51569 421.6392 27.55972 422.1213 26.63640 422.6034 25.81096 423.0855 25.15620 423.5677 24.75058 424.0498 24.71513 424.5319 24.44503 425.0140 23.71732 425.4961 22.83380 425.9782 22.10278 426.4604 21.74463 426.9425 21.23301 427.4246 20.40975 427.9067 19.33910 428.3888 18.50185 428.8709 17.96376 429.3531 17.50708 429.8352 17.04940 430.3173 16.62887 430.7994 16.10809 431.2815 15.47026 431.7636 14.74269 432.2458 13.94302 432.7279 13.05817 433.2100 12.21224 433.6921 11.44350 434.1742 10.76377 434.6563 10.24543 435.1385 9.884098 435.6206 9.507614 436.1027 8.957684 436.5848 8.280994 437.0669 7.582932 437.5490 6.850986 438.0312 6.174519 438.5133 5.710114 438.9954 5.385349 439.4775 5.000107 439.9596 4.346355 440.4417 3.654213 440.9239 3.128418 441.4060 2.781078 441.8881 2.516972 442.3702 2.401806 442.8523 2.292458 443.3344 2.045017 443.8166 1.421658 444.2987 0.8891450 444.7808 0.5810590 445.2629 0.4709130 445.7450 0.4818460 446.2271 0.7243770 446.7093 0.9754940 447.1914 1.184147 447.6735 1.403961 448.1556 1.377609 448.6377 0.9275930 449.1198 0.3517000 449.6020 6.1145999E-02 450.0841 0.2853980 450.5662 0.3708570 451.0483 0.2577800 451.5304 1.3111000E-02 452.0125 3.8782001E-02 452.4947 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