#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:21:59 +0300 (Thu, 24 May 2018) $ #$Revision: 678 $ #$URL: svn://172.16.1.111/rod/cif/2/10/00/2100020.rod $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2100020 loop_ _publ_author_name 'Ghose, S.' 'Wan, C.' _publ_section_title ; Structural chemistry of copper and zinc minerals. II. Stereochemistry of copper(II) and iodine(V) in bellingerite, 3Cu(IO3)2.2H2O Locality: Chuquicamata, Chile ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 965 _journal_page_last 974 _journal_paper_doi 10.1107/S0567740874004110 _journal_volume 30 _journal_year 1974 _chemical_compound_source R050607 _chemical_formula_sum 'Cu3 H4 I6 O20' _chemical_name_mineral Bellingerite _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.096 _cell_angle_beta 92.945 _cell_angle_gamma 96.952 _cell_length_a 7.2560 _cell_length_b 7.9503 _cell_length_c 7.8559 _cell_volume 432.702 _exptl_crystal_density_diffrn 4.897 _cod_original_formula_sum 'Cu3 I6 O20 H4' _cod_database_code 9007588 _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 R050607.rod _rod_data_source.block 3500000 _rod_database.code 2100020 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 9007588 COD http://www.crystallography.net/cod/9007588.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 149.9335 0.0000000E+00 150.4157 35.68018 150.8978 29.59131 151.3799 19.30566 151.8620 2.791016 152.3441 87.10498 152.8262 234.1128 153.3084 410.1602 153.7905 623.6309 154.2726 854.7954 154.7547 1099.023 155.2368 1354.523 155.7189 1613.728 156.2011 1892.776 156.6832 2180.895 157.1653 2439.026 157.6474 2676.134 158.1295 2866.457 158.6116 2996.941 159.0938 3060.310 159.5759 3071.148 160.0580 3009.840 160.5401 2893.187 161.0222 2779.391 161.5044 2662.536 161.9865 2579.240 162.4686 2552.053 162.9507 2576.527 163.4328 2662.157 163.9149 2811.226 164.3971 3015.602 164.8792 3260.234 165.3613 3555.507 165.8434 3881.643 166.3255 4222.568 166.8076 4614.859 167.2898 4981.418 167.7719 5310.283 168.2540 5595.541 168.7361 5774.919 169.2182 5820.727 169.7003 5739.899 170.1825 5540.308 170.6646 5175.971 171.1467 4729.397 171.6288 4233.406 172.1109 3699.896 172.5931 3208.198 173.0752 2818.797 173.5573 2537.508 174.0394 2332.057 174.5215 2189.340 175.0036 2109.528 175.4858 2084.304 175.9679 2097.352 176.4500 2129.808 176.9321 2171.740 177.4142 2214.160 177.8963 2245.654 178.3785 2258.347 178.8606 2279.196 179.3427 2326.413 179.8248 2406.376 180.3069 2512.350 180.7890 2638.239 181.2712 2783.013 181.7533 2942.681 182.2354 3130.628 182.7175 3329.856 183.1996 3506.274 183.6818 3664.780 184.1639 3781.114 184.6460 3841.606 185.1281 3843.532 185.6102 3774.556 186.0923 3607.761 186.5745 3362.940 187.0566 3097.159 187.5387 2801.894 188.0208 2514.687 188.5029 2276.194 188.9850 2085.750 189.4672 1923.835 189.9493 1785.763 190.4314 1669.582 190.9135 1563.514 191.3956 1471.856 191.8777 1379.001 192.3599 1255.229 192.8420 1100.796 193.3241 938.3787 193.8062 776.4270 194.2883 614.2266 194.7704 457.5344 195.2526 304.3813 195.7347 160.6797 196.2168 36.32446 196.6989 68.69629 197.1810 155.5544 197.6632 219.4121 198.1453 260.7629 198.6274 305.4985 199.1095 358.0364 199.5916 410.4082 200.0737 446.3860 200.5559 465.6245 201.0380 472.1067 201.5201 466.1487 202.0022 447.0371 202.4843 424.7734 202.9664 401.0059 203.4486 373.4829 203.9307 337.2874 204.4128 293.1440 204.8949 239.6504 205.3770 176.1709 205.8591 102.6123 206.3413 19.15552 206.8234 73.80469 207.3055 177.2903 207.7876 314.4001 208.2697 465.0498 208.7519 624.8191 209.2340 796.1379 209.7161 985.4629 210.1982 1164.501 210.6803 1334.185 211.1624 1491.215 211.6446 1628.678 212.1267 1748.288 212.6088 1841.602 213.0909 1907.273 213.5730 1948.731 214.0551 1946.627 214.5373 1886.352 215.0194 1787.989 215.5015 1704.406 215.9836 1633.007 216.4657 1581.373 216.9478 1550.296 217.4300 1535.856 217.9121 1554.746 218.3942 1608.916 218.8763 1695.864 219.3584 1807.329 219.8405 1937.427 220.3227 2101.304 220.8048 2306.727 221.2869 2559.806 221.7690 2840.993 222.2511 3149.288 222.7333 3484.685 223.2154 3838.950 223.6975 4224.384 224.1796 4614.824 224.6617 5003.906 225.1438 5405.460 225.6260 5769.392 226.1081 6099.119 226.5902 6388.759 227.0723 6613.051 227.5544 6779.698 228.0365 6873.320 228.5187 6882.509 229.0008 6786.358 229.4829 6652.736 229.9650 6456.944 230.4471 6230.135 230.9292 6050.071 231.4114 5909.887 231.8935 5822.999 232.3756 5794.953 232.8577 5825.976 233.3398 5914.294 233.8220 6064.109 234.3041 6270.061 234.7862 6515.454 235.2683 6802.489 235.7504 7124.518 236.2325 7493.069 236.7147 7935.441 237.1968 8340.974 237.6789 8716.072 238.1610 9052.715 238.6431 9338.150 239.1252 9606.486 239.6074 9777.426 240.0895 9822.287 240.5716 9737.542 241.0537 9535.829 241.5358 9203.624 242.0179 8760.951 242.5001 8237.114 242.9822 7588.648 243.4643 6927.836 243.9464 6284.884 244.4285 5643.604 244.9106 5066.265 245.3928 4548.750 245.8749 4092.978 246.3570 3702.871 246.8391 3381.288 247.3212 3120.754 247.8034 2923.517 248.2855 2797.304 248.7676 2700.214 249.2497 2626.564 249.7318 2585.392 250.2139 2591.258 250.6961 2651.718 251.1782 2745.121 251.6603 2866.314 252.1424 3016.013 252.6245 3191.560 253.1066 3398.149 253.5888 3624.276 254.0709 3859.358 254.5530 4102.514 255.0351 4357.793 255.5172 4626.106 255.9993 4911.190 256.4815 5202.925 256.9636 5502.389 257.4457 5801.842 257.9278 6098.577 258.4099 6399.992 258.8921 6687.995 259.3742 6964.363 259.8563 7227.279 260.3384 7472.124 260.8205 7697.194 261.3026 7902.900 261.7848 8092.139 262.2669 8261.517 262.7490 8420.066 263.2311 8562.982 263.7132 8693.445 264.1953 8840.445 264.6775 9002.079 265.1596 9176.638 265.6417 9369.840 266.1238 9589.919 266.6059 9795.871 267.0880 9979.912 267.5702 10143.44 268.0523 10292.95 268.5344 10450.74 269.0165 10551.77 269.4986 10551.46 269.9807 10446.65 270.4629 10252.76 270.9450 9970.521 271.4271 9600.257 271.9092 9146.069 272.3913 8595.772 272.8734 7996.046 273.3556 7366.250 273.8377 6699.818 274.3198 6047.520 274.8019 5400.126 275.2840 4772.869 275.7661 4199.239 276.2483 3682.943 276.7304 3209.369 277.2125 2782.732 277.6946 2401.884 278.1768 2053.881 278.6589 1737.664 279.1410 1454.399 279.6231 1208.711 280.1052 999.5942 280.5873 819.8945 281.0695 671.0493 281.5516 552.1377 282.0337 447.7417 282.5158 356.9922 282.9979 281.6724 283.4800 225.9067 283.9622 189.9546 284.4443 166.8716 284.9264 153.2329 285.4085 149.4863 285.8906 160.7368 286.3727 188.2173 286.8549 225.9336 287.3370 264.6353 287.8191 304.7598 288.3012 356.4917 288.7833 422.5649 289.2654 502.5039 289.7476 596.8149 290.2297 705.7251 290.7118 827.3359 291.1939 961.0171 291.6760 1105.464 292.1581 1260.097 292.6403 1425.216 293.1224 1599.800 293.6045 1785.470 294.0866 1980.670 294.5687 2188.295 295.0508 2417.661 295.5330 2663.483 296.0151 2903.744 296.4972 3139.360 296.9793 3364.602 297.4614 3567.021 297.9435 3747.920 298.4257 3901.489 298.9078 4026.047 299.3899 4119.384 299.8720 4172.259 300.3541 4180.739 300.8362 4154.928 301.3184 4099.251 301.8005 4017.162 302.2826 3925.281 302.7647 3817.930 303.2469 3711.312 303.7290 3625.857 304.2111 3564.638 304.6932 3525.760 305.1753 3502.361 305.6574 3500.023 306.1396 3533.328 306.6217 3609.703 307.1038 3725.515 307.5859 3875.343 308.0680 4059.589 308.5501 4283.416 309.0323 4550.898 309.5144 4860.763 309.9965 5209.524 310.4786 5591.283 310.9607 6018.793 311.4428 6512.236 311.9250 7072.586 312.4071 7674.285 312.8892 8295.275 313.3713 8937.053 313.8534 9606.517 314.3355 10339.01 314.8177 11060.72 315.2998 11761.11 315.7819 12426.81 316.2640 13006.58 316.7461 13522.07 317.2282 13909.66 317.7104 14128.11 318.1925 14165.84 318.6746 14031.51 319.1567 13695.18 319.6388 13183.24 320.1209 12575.24 320.6031 11819.28 321.0852 11030.45 321.5673 10252.60 322.0494 9473.084 322.5315 8757.979 323.0136 8120.552 323.4958 7555.841 323.9779 7055.762 324.4600 6623.990 324.9421 6250.500 325.4242 5936.723 325.9064 5681.146 326.3885 5481.332 326.8706 5335.057 327.3527 5245.842 327.8348 5214.875 328.3170 5262.617 328.7991 5347.577 329.2812 5466.665 329.7633 5620.458 330.2454 5797.007 330.7275 6000.005 331.2097 6220.435 331.6918 6452.840 332.1739 6709.147 332.6560 6960.259 333.1381 7207.153 333.6202 7445.838 334.1024 7651.355 334.5845 7834.431 335.0666 7965.215 335.5487 8028.972 336.0308 8025.803 336.5129 7952.473 336.9951 7795.409 337.4772 7578.354 337.9593 7338.021 338.4414 7069.713 338.9235 6790.399 339.4056 6494.267 339.8878 6180.219 340.3699 5903.031 340.8520 5661.764 341.3341 5457.496 341.8162 5280.167 342.2983 5129.704 342.7805 5023.183 343.2626 4972.796 343.7447 4971.472 344.2268 4986.155 344.7089 5015.887 345.1910 5066.244 345.6732 5146.354 346.1553 5254.287 346.6374 5370.577 347.1195 5496.497 347.6016 5623.828 348.0837 5739.929 348.5659 5845.425 349.0480 5935.306 349.5301 6008.923 350.0122 6064.724 350.4944 6097.587 350.9765 6108.771 351.4586 6091.978 351.9407 6038.651 352.4228 5950.746 352.9049 5834.348 353.3871 5693.053 353.8692 5524.829 354.3513 5321.081 354.8334 5080.257 355.3155 4827.152 355.7976 4574.101 356.2798 4320.642 356.7619 4062.985 357.2440 3772.901 357.7261 3502.354 358.2082 3292.806 358.6903 3139.991 359.1725 3014.711 359.6546 2907.582 360.1367 2817.168 360.6188 2744.921 361.1009 2701.975 361.5830 2661.704 362.0652 2626.593 362.5473 2586.785 363.0294 2517.899 363.5115 2422.418 363.9936 2287.130 364.4757 2101.127 364.9579 1848.877 365.4400 1588.489 365.9221 1317.267 366.4042 1047.220 366.8863 793.5503 367.3684 549.6802 367.8506 331.3125 368.3327 142.2600 368.8148 15.67188 369.2969 150.3423 369.7790 261.5532 370.2611 351.4121 370.7433 421.2151 371.2254 465.1619 371.7075 495.8896 372.1896 513.5574 372.6717 519.5222 373.1538 515.6538 373.6360 497.9985 374.1181 475.7466 374.6002 455.7109 375.0823 444.2993 375.5645 413.7764 376.0466 360.5923 376.5287 292.5046 377.0108 221.6489 377.4929 149.6104 377.9750 72.64111 378.4572 9.588867 378.9393 97.23047 379.4214 189.3613 379.9035 283.9800 380.3856 387.7600 380.8677 507.4900 381.3499 642.9531 381.8320 784.6731 382.3141 929.7456 382.7962 1083.163 383.2783 1258.806 383.7604 1455.774 384.2426 1668.386 384.7247 1894.760 385.2068 2133.440 385.6889 2392.768 386.1710 2673.048 386.6531 2968.892 387.1353 3279.302 387.6174 3602.991 388.0995 3938.322 388.5816 4289.946 389.0637 4652.806 389.5458 5023.359 390.0280 5404.897 390.5101 5805.253 390.9922 6233.564 391.4743 6681.165 391.9564 7143.521 392.4385 7608.734 392.9207 8098.077 393.4028 8619.150 393.8849 9168.291 394.3670 9739.830 394.8491 10327.53 395.3312 10934.36 395.8134 11563.68 396.2955 12220.52 396.7776 12889.15 397.2597 13574.39 397.7418 14259.51 398.2239 14928.18 398.7061 15597.82 399.1882 16224.51 399.6703 16814.25 400.1524 17371.05 400.6346 17821.85 401.1167 18169.88 401.5988 18405.27 402.0809 18523.52 402.5630 18544.89 403.0451 18406.49 403.5273 18093.11 404.0094 17622.10 404.4915 17032.99 404.9736 16297.79 405.4557 15506.97 405.9378 14686.28 406.4200 13834.22 406.9021 12960.71 407.3842 12063.33 407.8663 11171.76 408.3484 10323.79 408.8305 9516.390 409.3127 8748.983 409.7948 8021.509 410.2769 7334.173 410.7590 6696.384 411.2411 6105.738 411.7232 5564.757 412.2054 5073.141 412.6875 4623.391 413.1696 4214.771 413.6517 3844.006 414.1338 3501.974 414.6159 3182.578 415.0981 2885.952 415.5802 2615.794 416.0623 2378.066 416.5444 2166.454 417.0265 1986.910 417.5086 1837.201 417.9908 1697.514 418.4729 1556.409 418.9550 1419.240 419.4371 1294.195 419.9192 1182.206 420.4013 1082.109 420.8835 997.4863 421.3656 925.2671 421.8477 854.3181 422.3298 776.1321 422.8119 703.9626 423.2940 644.1528 423.7762 601.5552 424.2583 560.3245 424.7404 515.2131 425.2225 472.8931 425.7047 439.4885 426.1868 420.9075 426.6689 402.0667 427.1510 377.5901 427.6331 347.5898 428.1152 309.0098 428.5974 257.8408 429.0795 207.0862 429.5616 165.4954 430.0437 137.2598 430.5258 104.8818 431.0079 66.36597 431.4901 27.22070 431.9722 3.514160 432.4543 25.48120 432.9364 45.27075 433.4185 64.02588 433.9006 79.91455 434.3828 89.93384 434.8649 93.83960 435.3470 92.49438 435.8291 87.19189 436.3112 77.05151 436.7933 60.56250 437.2755 39.79614 437.7576 15.41504 438.2397 15.73901 438.7218 51.70825 439.2039 85.83911 439.6860 109.1692 440.1682 132.0491 440.6503 164.7822 441.1324 208.3706 441.6145 257.0276 442.0966 312.2871 442.5787 368.7361 443.0609 420.4541 443.5430 454.9792 444.0251 495.6716 444.5072 556.0020 444.9893 630.2717 445.4714 698.4885 445.9536 741.3704 446.4357 790.0791 446.9178 860.0686 447.3999 961.9990 447.8820 1059.329 448.3641 1146.781 448.8463 1232.277 449.3284 1325.901 449.8105 1429.848 450.2926 1536.441 450.7747 1644.540 451.2569 1754.710 451.7390 1865.730 452.2211 1976.508 452.7032 2093.502 453.1853 2220.350 453.6674 2358.225 454.1496 2503.164 454.6317 2657.162 455.1138 2814.980 455.5959 2962.947 456.0780 3103.898 456.5602 3256.423 457.0423 3429.508 457.5244 3616.191 458.0065 3803.890 458.4886 3991.988 458.9707 4191.823 459.4529 4405.361 459.9350 4637.526 460.4171 4887.053 460.8992 5156.488 461.3813 5448.697 461.8634 5766.755 462.3456 6110.743 462.8277 6473.612 463.3098 6860.084 463.7919 7263.522 464.2740 7679.031 464.7561 8107.230 465.2383 8558.039 465.7204 9036.176 466.2025 9536.965 466.6846 10052.59 467.1667 10574.02 467.6488 11121.05 468.1310 11709.72 468.6131 12322.38 469.0952 12946.06 469.5773 13581.09 470.0594 14223.92 470.5415 14882.09 471.0237 15552.43 471.5058 16223.78 471.9879 16901.60 472.4700 17571.07 472.9521 18218.23 473.4342 18846.79 473.9164 19442.60 474.3985 20016.29 474.8806 20545.35 475.3627 21003.78 475.8448 21390.73 476.3270 21698.65 476.8091 21935.88 477.2912 22085.03 477.7733 22106.63 478.2554 22001.97 478.7375 21790.47 479.2197 21483.52 479.7018 21078.15 480.1839 20565.82 480.6660 19931.11 481.1481 19236.57 481.6302 18509.24 482.1124 17752.52 482.5945 16972.41 483.0766 16133.24 483.5587 15302.22 484.0408 14510.24 484.5229 13761.21 485.0051 13041.46 485.4872 12345.20 485.9693 11678.15 486.4514 11049.52 486.9335 10448.69 487.4156 9896.084 487.8978 9395.028 488.3799 8943.178 488.8620 8520.036 489.3441 8122.102 489.8262 7758.862 490.3083 7432.383 490.7905 7140.216 491.2726 6874.742 491.7547 6635.292 492.2368 6417.586 492.7189 6226.659 493.2010 6058.594 493.6832 5903.801 494.1653 5760.631 494.6474 5628.384 495.1295 5508.653 495.6116 5398.334 496.0938 5285.854 496.5759 5161.205 497.0580 5034.714 497.5401 4927.476 498.0222 4832.914 498.5044 4723.839 498.9865 4570.063 499.4686 4403.145 499.9507 4249.967 500.4328 4120.116 500.9149 3982.719 501.3971 3824.740 501.8792 3653.388 502.3613 3477.072 502.8434 3283.757 503.3255 3098.283 503.8076 2925.244 504.2898 2763.201 504.7719 2605.621 505.2540 2451.242 505.7361 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