#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-06-07 11:26:44 +0300 (Thu, 07 Jun 2018) $ #$Revision: 1096 $ #$URL: svn://172.16.1.111/rod/cif/1/00/05/1000532.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_1000532 loop_ _publ_author_name Kharisun 'Taylor, M. R.' 'Bevan, D. J. M.' 'Pring, A.' _publ_section_title ; The crystal structure of carminite: refinement and bond valence calculations Locality: Broken Hill, NSW, Australia ; _journal_name_full 'Mineralogical Magazine' _journal_page_first 805 _journal_page_last 811 _journal_paper_doi 10.1180/minmag.1996.060.402.11 _journal_volume 60 _journal_year 1996 _chemical_compound_source R050528 _chemical_formula_sum 'As2 Fe2 H2 O10 Pb' _chemical_name_mineral Carminite _space_group_IT_number 66 _symmetry_space_group_name_Hall '-C 2 2c' _symmetry_space_group_name_H-M 'C c c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 16.591 _cell_length_b 7.580 _cell_length_c 12.285 _cell_volume 1544.959 _exptl_crystal_density_diffrn 5.423 _cod_original_formula_sum 'Pb Fe2 As2 O10 H2' _cod_database_code 9009500 _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 R050528.rod _rod_data_source.block 3500000 _rod_database.code 1000532 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 9009500 COD http://www.crystallography.net/cod/9009500.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 137.2138 0.0000000E+00 137.6959 0.5549160 138.1780 0.5231480 138.6601 0.2188720 139.1423 0.2852170 139.6244 0.3486020 140.1065 1.378967 140.5886 2.695038 141.0707 4.250397 141.5528 6.043030 142.0350 8.048767 142.5171 10.13748 142.9992 12.76807 143.4813 15.73535 143.9634 19.25903 144.4455 23.67447 144.9277 28.97485 145.4098 34.70367 145.8919 40.12839 146.3740 44.96933 146.8561 49.97787 147.3382 55.66840 147.8204 61.39728 148.3025 66.52579 148.7846 70.90430 149.2667 74.40594 149.7488 76.42734 150.2309 76.85434 150.7131 76.61420 151.1952 75.76883 151.6773 74.48029 152.1594 73.17947 152.6415 71.70148 153.1236 70.68530 153.6058 70.87741 154.0879 72.45581 154.5700 74.69861 155.0521 77.35178 155.5342 80.44989 156.0163 83.05283 156.4985 85.04028 156.9806 86.16104 157.4627 86.08972 157.9448 84.70679 158.4269 82.28326 158.9090 79.02231 159.3912 74.54813 159.8733 70.18378 160.3554 65.69693 160.8375 62.67444 161.3196 61.41386 161.8017 61.60701 162.2839 62.77240 162.7660 63.54500 163.2481 64.82855 163.7302 65.83966 164.2123 66.61594 164.6944 66.97055 165.1766 66.73518 165.6587 65.82236 166.1408 64.21725 166.6229 61.71951 167.1050 57.39914 167.5871 53.20451 168.0693 48.97656 168.5514 45.15460 169.0335 42.53439 169.5156 41.72786 169.9977 42.63911 170.4798 43.56027 170.9620 44.20718 171.4441 45.12109 171.9262 46.59676 172.4083 48.57967 172.8904 50.84303 173.3725 53.35635 173.8547 56.01721 174.3368 58.20512 174.8189 59.71651 175.3010 60.91281 175.7831 62.37273 176.2652 64.15314 176.7474 65.08606 177.2295 64.09366 177.7116 61.53430 178.1937 58.22580 178.6758 54.27913 179.1579 49.68408 179.6401 44.23839 180.1222 37.74783 180.6043 31.02518 181.0864 24.19127 181.5685 17.51006 182.0506 11.56618 182.5328 6.693390 183.0149 2.746399 183.4970 0.8052980 183.9791 4.168076 184.4612 6.664474 184.9433 7.993332 185.4255 8.417007 185.9076 8.407135 186.3897 8.311234 186.8718 8.072540 187.3539 7.071472 187.8360 4.874969 188.3182 2.264374 188.8003 0.4950560 189.2824 3.478729 189.7645 6.893311 190.2466 10.92815 190.7287 15.62445 191.2109 20.31035 191.6930 24.89673 192.1751 29.59613 192.6572 34.55151 193.1393 39.67740 193.6214 44.78915 194.1036 49.68405 194.5857 54.34489 195.0678 58.93253 195.5499 63.91180 196.0320 68.65163 196.5141 72.58954 196.9963 75.89621 197.4784 79.34183 197.9605 83.65173 198.4426 88.97604 198.9247 94.11691 199.4068 99.17696 199.8890 103.9958 200.3711 108.4352 200.8532 112.5015 201.3353 116.3255 201.8174 120.0437 202.2995 123.6375 202.7817 126.9934 203.2638 130.3201 203.7459 133.2851 204.2280 135.3783 204.7101 136.5148 205.1922 137.5533 205.6744 139.4342 206.1565 141.9550 206.6386 144.1027 207.1207 145.5559 207.6028 146.5762 208.0849 147.6026 208.5671 148.7764 209.0492 149.5408 209.5313 149.1929 210.0134 148.0999 210.4955 146.9496 210.9776 146.0809 211.4598 145.3109 211.9419 144.2814 212.4240 143.0992 212.9061 141.3923 213.3882 138.7880 213.8703 135.5778 214.3525 132.2730 214.8346 129.3807 215.3167 126.5938 215.7988 122.7216 216.2809 116.9134 216.7630 111.2857 217.2451 106.6828 217.7273 102.8578 218.2094 99.35054 218.6915 95.86963 219.1736 92.46593 219.6557 89.55249 220.1378 87.70615 220.6200 85.67880 221.1021 83.01331 221.5842 79.94029 222.0663 76.84155 222.5484 74.00703 223.0305 71.38589 223.5127 68.46103 223.9948 64.38965 224.4769 60.95827 224.9590 58.68686 225.4411 57.29292 225.9232 56.26897 226.4054 55.26694 226.8875 54.32675 227.3696 53.80109 227.8517 53.75275 228.3338 54.07977 228.8159 54.71397 229.2981 55.72331 229.7802 57.27357 230.2623 59.50864 230.7444 62.36520 231.2265 65.10149 231.7086 67.85625 232.1908 70.36028 232.6729 72.22752 233.1550 73.80287 233.6371 75.72708 234.1192 78.38844 234.6013 81.72668 235.0835 85.36057 235.5656 89.87024 236.0477 94.01981 236.5298 97.14191 237.0119 99.60944 237.4940 102.2861 237.9762 105.6717 238.4583 109.6170 238.9404 113.4210 239.4225 117.1766 239.9046 120.7194 240.3867 123.8232 240.8689 126.6466 241.3510 129.5843 241.8331 132.8257 242.3152 136.1247 242.7973 138.8182 243.2794 140.8999 243.7616 142.7061 244.2437 144.3583 244.7258 145.8397 245.2079 147.1015 245.6900 148.1274 246.1721 148.9560 246.6543 149.7473 247.1364 150.5915 247.6185 150.9410 248.1006 150.4469 248.5827 149.2278 249.0648 147.6011 249.5470 145.4357 250.0291 143.1373 250.5112 141.3082 250.9933 139.9624 251.4754 138.7605 251.9576 137.3943 252.4397 135.9729 252.9218 134.9771 253.4039 134.7767 253.8860 134.7466 254.3681 134.0775 254.8503 132.7772 255.3324 131.7086 255.8145 131.6658 256.2966 132.4097 256.7787 132.6999 257.2608 132.2033 257.7430 131.3315 258.2251 130.5521 258.7072 129.8141 259.1893 128.7780 259.6714 127.2541 260.1535 125.2678 260.6357 122.8817 261.1178 120.0464 261.5999 116.8644 262.0820 113.3055 262.5641 109.4765 263.0462 105.7026 263.5284 102.3002 264.0105 99.18094 264.4926 95.69978 264.9747 91.71886 265.4568 87.53384 265.9389 83.25798 266.4211 78.87781 266.9032 74.43050 267.3853 69.94516 267.8674 65.41884 268.3495 60.83296 268.8316 56.06694 269.3138 51.44579 269.7959 46.92879 270.2780 42.64395 270.7601 38.79640 271.2422 35.54984 271.7243 32.75420 272.2065 29.92856 272.6886 26.76631 273.1707 24.18494 273.6528 22.63850 274.1349 21.61972 274.6170 20.54707 275.0992 19.12880 275.5813 17.60615 276.0634 16.62126 276.5455 16.44939 277.0276 16.32361 277.5097 16.18787 277.9919 15.97935 278.4740 15.59409 278.9561 14.99384 279.4382 14.32951 279.9203 13.91795 280.4024 14.01350 280.8846 13.81561 281.3667 13.06084 281.8488 12.15316 282.3309 11.43078 282.8130 10.96188 283.2951 10.52417 283.7773 9.729370 284.2594 8.286682 284.7415 7.223907 285.2236 6.766609 285.7057 6.481842 286.1878 6.103691 286.6700 5.613029 287.1521 5.173126 287.6342 5.005432 288.1163 5.234749 288.5984 5.254662 289.0805 4.898354 289.5627 4.501305 290.0448 4.160759 290.5269 3.908272 291.0090 3.780075 291.4911 3.840538 291.9732 4.120575 292.4554 4.196815 292.9375 3.832466 293.4196 3.502388 293.9017 3.406731 294.3838 3.469261 294.8659 3.506897 295.3481 3.391441 295.8302 3.129463 296.3123 2.832626 296.7944 2.438644 297.2765 2.074150 297.7586 1.747963 298.2408 1.471123 298.7229 1.298805 299.2050 1.274086 299.6871 1.315292 300.1692 1.104599 300.6513 0.4320220 301.1335 0.2598650 301.6156 1.034286 302.0977 1.761978 302.5798 2.308685 303.0619 2.618919 303.5440 2.747612 304.0262 2.806442 304.5083 2.681900 304.9904 2.657936 305.4725 2.849556 305.9546 3.067101 306.4367 3.182678 306.9189 3.155983 307.4010 2.997520 307.8831 2.708138 308.3652 2.216042 308.8473 1.775993 309.3294 1.506386 309.8116 1.187393 310.2937 0.6156540 310.7758 0.1722110 311.2579 0.9394070 311.7400 1.436081 312.2221 1.615746 312.7043 1.868355 313.1864 2.317360 313.6685 2.708542 314.1506 2.898193 314.6327 2.942520 315.1148 2.995041 315.5970 3.172356 316.0791 3.462090 316.5612 3.690788 317.0433 4.099205 317.5254 4.178963 318.0075 3.633186 318.4897 2.726921 318.9718 1.827293 319.4539 1.119095 319.9360 0.5803380 320.4181 0.1362230 320.9002 0.1214450 321.3824 0.3848340 321.8645 0.8308330 322.3466 1.208138 322.8287 1.224915 323.3108 0.7966160 323.7929 0.1323850 324.2751 0.3854830 324.7572 0.4884110 325.2393 0.9935070 325.7214 2.015648 326.2035 3.293121 326.6856 4.687363 327.1678 6.161827 327.6499 7.717369 328.1320 9.328148 328.6141 10.91805 329.0962 12.99530 329.5783 15.77474 330.0605 18.76367 330.5426 21.71030 331.0247 24.69044 331.5068 27.91809 331.9889 31.56788 332.4710 35.62199 332.9532 39.79024 333.4353 44.31063 333.9174 48.72858 334.3995 53.04359 334.8816 57.16917 335.3637 60.95913 335.8459 64.30946 336.3280 67.36189 336.8101 70.43502 337.2922 73.52664 337.7743 76.66821 338.2564 79.82320 338.7386 83.05911 339.2206 86.41738 339.7028 89.92548 340.1849 93.55490 340.6670 97.25405 341.1491 100.9371 341.6312 104.8989 342.1133 109.4912 342.5955 114.0089 343.0776 117.9410 343.5597 121.3688 344.0418 124.8048 344.5239 128.7591 345.0060 133.2699 345.4882 137.6318 345.9703 141.6810 346.4524 145.7401 346.9345 149.8617 347.4166 154.0565 347.8987 158.4404 348.3809 163.1545 348.8630 167.9646 349.3451 171.8084 349.8272 174.4259 350.3093 176.4363 350.7914 178.4493 351.2736 179.7473 351.7557 179.5814 352.2378 177.7061 352.7199 174.4887 353.2020 170.5065 353.6841 165.7601 354.1663 160.1426 354.6484 152.7655 355.1305 145.2491 355.6126 138.3429 356.0947 132.1861 356.5768 126.7321 357.0590 121.9931 357.5411 118.0050 358.0232 114.4329 358.5053 111.1041 358.9874 108.4710 359.4695 106.7683 359.9517 105.8563 360.4338 105.4699 360.9159 105.5319 361.3980 105.9798 361.8801 106.5839 362.3622 107.2766 362.8444 108.3154 363.3265 109.9390 363.8086 111.8379 364.2907 113.6862 364.7728 115.3806 365.2549 117.1527 365.7371 119.4057 366.2192 122.2384 366.7013 124.8637 367.1834 127.0063 367.6655 128.9231 368.1476 130.8053 368.6298 132.6841 369.1119 134.4865 369.5940 136.2279 370.0761 137.8505 370.5582 139.0773 371.0403 139.7953 371.5225 140.2757 372.0046 140.6273 372.4867 140.8931 372.9688 141.1924 373.4509 141.7266 373.9330 142.2255 374.4152 142.2092 374.8973 141.6243 375.3794 140.9813 375.8615 140.4626 376.3436 140.0531 376.8257 139.7392 377.3079 139.5463 377.7900 139.3788 378.2721 139.3103 378.7542 139.2570 379.2363 138.7847 379.7184 137.6642 380.2006 136.2251 380.6827 134.9811 381.1648 133.9739 381.6469 132.6543 382.1290 130.6551 382.6111 128.2669 383.0933 126.0261 383.5754 124.0124 384.0575 121.7948 384.5396 118.9490 385.0217 115.5130 385.5038 112.0232 385.9860 108.5123 386.4681 104.9508 386.9502 101.4351 387.4323 97.88441 387.9144 93.97088 388.3965 89.52145 388.8787 84.67518 389.3608 79.75443 389.8429 74.61612 390.3250 69.65152 390.8071 64.88602 391.2892 60.35724 391.7714 56.24117 392.2535 52.56098 392.7356 48.87454 393.2177 44.63583 393.6998 39.64261 394.1819 35.09303 394.6641 30.97460 395.1462 27.24255 395.6283 23.91690 396.1104 20.97816 396.5925 18.45727 397.0746 16.38614 397.5568 14.70699 398.0389 13.02806 398.5210 11.20919 399.0031 9.579391 399.4852 8.228699 399.9673 7.058281 400.4495 5.935760 400.9316 4.828003 401.4137 3.816406 401.8958 3.033310 402.3779 2.537560 402.8600 2.124855 403.3422 1.922745 403.8243 1.676842 404.3064 1.233482 404.7885 0.6244810 405.2706 2.0226000E-02 405.7527 0.5993500 406.2349 1.126244 406.7170 1.699242 407.1991 2.497932 407.6812 3.066307 408.1633 3.183144 408.6454 3.088463 409.1276 3.059258 409.6097 3.197311 410.0918 3.363228 410.5739 3.287552 411.0560 2.881805 411.5381 2.716415 412.0203 3.220833 412.5024 3.703316 412.9845 3.775185 413.4666 3.452812 413.9487 2.955406 414.4308 2.321129 414.9130 1.620216 415.3951 1.172195 415.8772 1.115967 416.3593 0.9701920 416.8414 0.3242870 417.3235 0.5320430 417.8057 1.199150 418.2878 1.520187 418.7699 1.751396 419.2520 2.058311 419.7341 2.457497 420.2162 3.185417 420.6984 4.547699 421.1805 5.951134 421.6626 6.523659 422.1447 6.272491 422.6268 6.159462 423.1089 6.739456 423.5911 7.565430 424.0732 8.007004 424.5553 7.992401 425.0374 7.856247 425.5195 7.838783 426.0016 7.914871 426.4838 7.906464 426.9659 7.829147 427.4480 7.655006 427.9301 7.338516 428.4122 6.918495 428.8943 6.456772 429.3765 5.968643 429.8586 5.498688 430.3407 5.107353 430.8228 4.705330 431.3049 4.635307 431.7870 5.299896 432.2692 5.999092 432.7513 6.165863 433.2334 5.831734 433.7155 5.412346 434.1976 5.232895 434.6797 5.280098 435.1619 5.362556 435.6440 5.716095 436.1261 5.824844 436.6082 5.359489 437.0903 4.705612 437.5724 4.296928 438.0546 4.287369 438.5367 4.535133 439.0188 4.833847 439.5009 5.186325 439.9830 5.576759 440.4651 5.817520 440.9473 6.269615 441.4294 7.127296 441.9115 8.346352 442.3936 9.766289 442.8757 11.26495 443.3578 12.89172 443.8400 14.76535 444.3221 16.91055 444.8042 19.27067 445.2863 21.98222 445.7684 24.82290 446.2505 27.54512 446.7327 30.08720 447.2148 32.65892 447.6969 35.41115 448.1790 38.32935 448.6611 41.41895 449.1432 44.78433 449.6254 48.09615 450.1075 50.89627 450.5896 53.37313 451.0717 56.17030 451.5538 59.66313 452.0359 63.39539 452.5181 66.91383 453.0002 70.25283 453.4823 73.63145 453.9644 77.17297 454.4465 80.78189 454.9286 84.22466 455.4108 87.39774 455.8929 90.69380 456.3750 94.37865 456.8571 98.13078 457.3392 101.5937 457.8214 104.7250 458.3035 107.7327 458.7856 110.7329 459.2677 113.7250 459.7498 117.4411 460.2319 122.8928 460.7141 127.7941 461.1962 131.3888 461.6783 134.0823 462.1604 136.4256 462.6425 138.6367 463.1246 140.6005 463.6068 142.1709 464.0889 143.4679 464.5710 143.9943 465.0531 143.7426 465.5352 142.7756 466.0173 140.8641 466.4995 138.2635 466.9816 135.5056 467.4637 132.8806 467.9458 130.3896 468.4279 128.0799 468.9100 126.0715 469.3922 123.9542 469.8743 121.4875 470.3564 118.8748 470.8385 116.3582 471.3206 113.9811 471.8027 111.4416 472.2849 108.3410 472.7670 104.8541 473.2491 101.6976 473.7312 98.97595 474.2133 96.40857 474.6954 93.79353 475.1776 91.18086 475.6597 88.74533 476.1418 86.54303 476.6239 84.50814 477.1060 82.54220 477.5881 80.71174 478.0703 79.21852 478.5524 78.18847 479.0345 77.35483 479.5166 76.33775 479.9987 75.06867 480.4808 73.92836 480.9630 72.89780 481.4451 72.04002 481.9272 71.41644 482.4093 71.01190 482.8914 70.79720 483.3735 70.77042 483.8557 70.86837 484.3378 70.85199 484.8199 70.36575 485.3020 70.29360 485.7841 70.88013 486.2662 71.72066 486.7484 72.54627 487.2305 73.30286 487.7126 74.01154 488.1947 74.60107 488.6768 75.11686 489.1589 76.32854 489.6411 78.81406 490.1232 81.08917 490.6053 82.38354 491.0874 83.38967 491.5695 84.96577 492.0516 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