#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:50:03 +0300 (Thu, 24 May 2018) $ #$Revision: 812 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000302.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_1000302 loop_ _publ_author_name 'Lo, K.' 'Chen, Z.' 'Ma, Z.' _publ_section_title ; The crystal structure of clinochalcomenite Note: reported coordinates do not produce the reported bond lengths ; _journal_name_full 'Kexue Tongbao' _journal_page_first 352 _journal_page_last 355 _journal_volume 29 _journal_year 1984 _chemical_compound_source 'Gansu Province, China' _chemical_formula_sum 'Cu H4 O5 Se' _chemical_name_mineral Clinochalcomenite _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90 _cell_angle_beta 97.27 _cell_angle_gamma 90 _cell_length_a 8.177 _cell_length_b 8.611 _cell_length_c 6.290 _cell_volume 439.332 _exptl_crystal_density_diffrn 3.425 _cod_original_formula_sum 'Cu Se O5 H4' _cod_database_code 9015556 _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 R110125.rod _rod_data_source.block 3500000 _rod_database.code 1000302 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 9015556 COD http://www.crystallography.net/cod/9015556.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 176.3090 0.0000000E+00 176.7911 6.0851999E-02 177.2732 2.563568 177.7553 4.916840 178.2374 6.386749 178.7195 7.778076 179.2017 8.971863 179.6838 10.35657 180.1659 12.65280 180.6480 15.90073 181.1301 19.42764 181.6122 22.83170 182.0944 26.05984 182.5765 28.87564 183.0586 30.86234 183.5407 32.42023 184.0228 34.62277 184.5049 37.55707 184.9871 40.72476 185.4692 43.23877 185.9513 45.24490 186.4334 47.64883 186.9155 50.90964 187.3976 54.90521 187.8798 59.44482 188.3619 64.60236 188.8440 69.89240 189.3261 74.50375 189.8082 78.51593 190.2903 82.42206 190.7725 87.03387 191.2546 92.04587 191.7367 95.25781 192.2188 96.61942 192.7009 96.74762 193.1830 96.43765 193.6652 96.00046 194.1473 94.31927 194.6294 90.67169 195.1115 85.41702 195.5936 79.51074 196.0757 72.91245 196.5579 65.85126 197.0400 58.46402 197.5221 50.65308 198.0042 43.51840 198.4863 37.71170 198.9684 33.26688 199.4506 29.14246 199.9327 25.30789 200.4148 21.76523 200.8969 18.65491 201.3790 16.01422 201.8611 13.44781 202.3433 10.51273 202.8254 7.102905 203.3075 4.616608 203.7896 3.342773 204.2717 3.122345 204.7538 3.440521 205.2360 3.664398 205.7181 3.538422 206.2002 2.935974 206.6823 1.836517 207.1644 0.9812620 207.6465 2.3987001E-02 208.1287 0.7902220 208.6108 1.196381 209.0929 1.066437 209.5750 0.8912960 210.0571 1.055023 210.5392 1.709869 211.0214 1.974945 211.5035 1.694946 211.9856 0.9981990 212.4677 0.2964780 212.9498 0.4415280 213.4319 1.135712 213.9140 1.761871 214.3962 2.347076 214.8783 2.774170 215.3604 2.957336 215.8425 2.987915 216.3246 3.190826 216.8067 3.512604 217.2889 4.102478 217.7710 5.200867 218.2531 7.197876 218.7352 8.482544 219.2173 8.623810 219.6994 7.945435 220.1816 8.028351 220.6637 9.185242 221.1458 10.54108 221.6279 11.57349 222.1100 12.27756 222.5921 12.67740 223.0743 12.70737 223.5564 12.43774 224.0385 12.22632 224.5206 12.28290 225.0027 12.09622 225.4848 11.28503 225.9670 9.534149 226.4491 7.958527 226.9312 6.655182 227.4133 5.595490 227.8954 4.555756 228.3775 3.504150 228.8597 2.550232 229.3418 1.776123 229.8239 1.213531 230.3060 0.7774350 230.7881 0.6194150 231.2702 0.5960390 231.7524 4.6356000E-02 232.2345 1.834320 232.7166 3.497345 233.1987 4.232880 233.6808 3.623016 234.1629 3.154205 234.6451 2.717743 235.1272 2.335022 235.6093 2.041229 236.0914 1.863434 236.5735 1.747650 237.0556 1.733215 237.5378 2.138519 238.0199 1.922211 238.5020 0.8270570 238.9841 0.9432370 239.4662 2.549011 239.9483 4.068573 240.4305 5.335938 240.9126 6.194427 241.3947 6.232452 241.8768 6.785919 242.3589 8.000336 242.8410 9.758850 243.3232 11.71774 243.8053 13.99585 244.2874 16.29794 244.7695 18.43063 245.2516 20.25317 245.7337 22.24011 246.2159 24.46954 246.6980 26.86404 247.1801 29.14990 247.6622 31.35422 248.1443 33.43048 248.6264 35.25870 249.1086 36.51312 249.5907 38.34268 250.0728 40.97238 250.5549 44.12912 251.0370 47.09674 251.5191 49.83319 252.0013 52.46414 252.4834 55.09247 252.9655 57.76520 253.4476 60.20593 253.9297 62.09897 254.4118 63.90085 254.8940 66.85474 255.3761 71.81284 255.8582 76.42780 256.3403 79.58331 256.8224 80.73669 257.3046 82.20316 257.7867 84.11816 258.2688 86.23480 258.7509 88.10541 259.2330 89.75598 259.7151 91.06235 260.1973 92.01389 260.6794 92.64966 261.1615 92.63998 261.6436 91.76837 262.1257 90.44714 262.6078 89.42847 263.0900 88.98111 263.5721 88.23831 264.0542 86.84961 264.5363 84.68643 265.0184 82.63959 265.5005 80.64786 265.9827 78.77573 266.4648 77.15744 266.9469 75.92297 267.4290 74.68985 267.9111 73.28598 268.3932 71.67468 268.8754 70.24243 269.3575 69.05206 269.8396 67.99500 270.3217 66.89111 270.8038 65.66226 271.2859 64.61642 271.7681 63.93942 272.2502 63.61398 272.7323 62.98901 273.2144 62.02386 273.6965 60.88568 274.1786 59.76953 274.6608 58.67365 275.1429 57.57016 275.6250 56.46225 276.1071 55.29358 276.5892 53.48495 277.0714 50.89981 277.5535 48.25650 278.0356 46.37140 278.5177 45.35699 278.9998 44.01462 279.4819 41.96933 279.9641 39.41357 280.4462 37.17728 280.9283 35.33719 281.4104 33.52243 281.8925 31.37900 282.3746 28.90274 282.8568 26.40829 283.3389 23.89102 283.8210 21.44812 284.3031 19.37012 284.7852 17.67715 285.2673 16.18042 285.7495 14.64027 286.2316 13.09447 286.7137 12.10742 287.1958 11.95718 287.6779 12.09822 288.1600 11.15417 288.6422 9.101135 289.1243 7.341614 289.6064 7.026520 290.0885 7.794769 290.5706 8.146545 291.0527 7.950317 291.5349 7.487305 292.0170 7.039978 292.4991 6.605011 292.9812 6.172424 293.4633 5.665237 293.9454 5.140671 294.4276 4.766815 294.9097 4.528732 295.3918 4.522858 295.8739 5.207520 296.3560 6.439117 296.8381 7.381790 297.3203 7.161179 297.8024 6.392548 298.2845 6.487000 298.7666 7.548447 299.2487 8.700485 299.7308 8.916351 300.2130 8.492172 300.6951 8.277023 301.1772 8.721771 301.6593 9.511719 302.1414 10.25974 302.6235 10.95882 303.1057 11.58279 303.5878 12.05795 304.0699 12.44270 304.5520 12.83315 305.0341 13.22458 305.5162 13.66904 305.9984 14.32809 306.4805 15.15117 306.9626 15.82498 307.4447 15.90536 307.9268 15.77477 308.4089 15.94995 308.8911 16.70256 309.3732 17.58153 309.8553 18.23207 310.3374 18.70538 310.8195 19.18523 311.3016 19.70834 311.7838 20.31227 312.2659 21.10460 312.7480 22.27179 313.2301 23.21265 313.7122 23.62292 314.1943 23.55658 314.6765 23.11754 315.1586 21.98363 315.6407 20.75665 316.1228 19.83900 316.6049 19.36569 317.0870 18.86917 317.5692 18.19896 318.0513 17.37546 318.5334 16.43036 319.0155 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7.999664 345.5319 8.912704 346.0140 10.02504 346.4961 11.08318 346.9782 12.08389 347.4604 13.05374 347.9425 13.82420 348.4246 14.54414 348.9067 15.71558 349.3888 17.36600 349.8709 19.46069 350.3531 22.19885 350.8352 25.41534 351.3173 28.48778 351.7994 31.06958 352.2815 33.38376 352.7636 35.76790 353.2458 38.22028 353.7279 40.80238 354.2100 43.56680 354.6921 46.49477 355.1742 49.57147 355.6563 53.05267 356.1385 56.42326 356.6206 58.90767 357.1027 60.75346 357.5848 63.07877 358.0669 67.08977 358.5490 71.50485 359.0312 75.11777 359.5133 77.42694 359.9954 79.68907 360.4775 82.46091 360.9596 85.67941 361.4417 89.23688 361.9239 93.29626 362.4060 97.54697 362.8881 101.7808 363.3702 105.9454 363.8523 110.5079 364.3344 115.9873 364.8166 121.7586 365.2987 127.2066 365.7808 131.9109 366.2629 136.5224 366.7450 141.3309 367.2271 146.2354 367.7093 150.3901 368.1914 153.9057 368.6735 156.6857 369.1556 158.5781 369.6377 159.2399 370.1198 159.2302 370.6020 158.7905 371.0841 157.7339 371.5662 155.3184 372.0483 151.1811 372.5304 146.1660 373.0125 140.5533 373.4947 134.3005 373.9768 127.6463 374.4589 120.4307 374.9410 112.8667 375.4231 105.3128 375.9052 97.57111 376.3874 90.26028 376.8695 83.66385 377.3516 77.69922 377.8337 72.10030 378.3158 66.80188 378.7979 61.85513 379.2801 57.43925 379.7622 53.53583 380.2443 49.74472 380.7264 45.82133 381.2085 42.04596 381.6906 39.27135 382.1728 37.51865 382.6549 35.95155 383.1370 33.92480 383.6191 31.58371 384.1012 29.62245 384.5833 28.12918 385.0655 26.88474 385.5476 25.63170 386.0297 24.38538 386.5118 23.25780 386.9939 22.53754 387.4760 21.85648 387.9582 20.49211 388.4403 18.41339 388.9224 16.49185 389.4045 15.58452 389.8866 15.21109 390.3687 14.77039 390.8509 14.25940 391.3330 13.58006 391.8151 12.39568 392.2972 10.86348 392.7793 9.651917 393.2614 9.294968 393.7436 9.204346 394.2257 9.060410 394.7078 8.918610 395.1899 8.555481 395.6720 7.600296 396.1541 6.389664 396.6363 5.495514 397.1184 5.199295 397.6005 5.121033 398.0826 5.242218 398.5647 5.610977 399.0468 5.691635 399.5290 5.143661 400.0111 4.447052 400.4932 3.983231 400.9753 3.804169 401.4574 3.804703 401.9395 4.130203 402.4217 4.663498 402.9038 4.820297 403.3859 4.426559 403.8680 3.914047 404.3501 3.455338 404.8322 3.018906 405.3144 2.771561 405.7965 2.752518 406.2786 2.877655 406.7607 3.083450 407.2428 3.424469 407.7249 3.527786 408.2071 3.152328 408.6892 2.406967 409.1713 2.026779 409.6534 2.051041 410.1355 2.201904 410.6176 2.308456 411.0998 2.348495 411.5819 2.143219 412.0640 1.553940 412.5461 0.8766330 413.0282 0.6861270 413.5103 0.8950810 413.9925 0.9870610 414.4746 0.3441010 414.9567 0.5052800 415.4388 0.5523680 415.9209 0.3789980 416.4030 1.209213 416.8852 0.8100280 417.3673 0.2526700 417.8494 1.055405 418.3315 1.126465 418.8136 0.9202880 419.2957 0.5698550 419.7779 0.1259610 420.2600 0.1033480 420.7421 0.2563930 421.2242 0.7390750 421.7063 0.9663090 422.1884 0.6232450 422.6706 0.4917300 423.1527 1.116516 423.6348 2.038986 424.1169 2.402267 424.5990 1.222763 425.0811 0.2955780 425.5633 0.3748020 426.0454 1.702988 426.5275 2.356750 427.0096 2.062759 427.4917 1.322617 427.9738 0.4806370 428.4560 0.7148590 428.9381 1.450241 429.4202 1.479950 429.9023 1.009125 430.3844 0.7522430 430.8665 0.7722320 431.3487 0.8298490 431.8308 0.7951810 432.3129 0.6618650 432.7950 0.5589900 433.2771 0.4523320 433.7592 0.4820100 434.2414 1.062256 434.7235 2.115417 435.2056 2.632935 435.6877 2.024124 436.1698 0.8759160 436.6519 0.4063720 437.1341 0.6000520 437.6162 1.079147 438.0983 1.857819 438.5804 2.670013 439.0625 2.924423 439.5446 2.333466 440.0268 1.829544 440.5089 2.493393 440.9910 3.853439 441.4731 4.932098 441.9552 5.041656 442.4373 4.931442 442.9195 5.036575 443.4016 5.371719 443.8837 5.823013 444.3658 6.837082 444.8479 7.668335 445.3300 7.686386 445.8122 5.544724 446.2943 4.183975 446.7764 4.565750 447.2585 6.091507 447.7406 7.232758 448.2227 7.732422 448.7049 7.987228 449.1870 8.091110 449.6691 8.035461 450.1512 7.904022 450.6333 7.813675 451.1154 7.530167 451.5976 6.667480 452.0797 4.853378 452.5618 3.794724 453.0439 3.975922 453.5260 4.972824 454.0081 5.467712 454.4903 5.397858 454.9724 5.254868 455.4545 5.333649 455.9366 5.592697 456.4187 5.748917 456.9008 5.783951 457.3830 5.744080 457.8651 5.640015 458.3472 5.492752 458.8293 5.379196 459.3114 5.330353 459.7935 5.312607 460.2757 5.216431 460.7578 5.081726 461.2399 5.117737 461.7220 5.681137 462.2041 6.351395 462.6862 6.639008 463.1684 6.355026 463.6505 6.241959 464.1326 6.788971 464.6147 7.701157 465.0968 8.609344 465.5789 9.587387 466.0611 10.34186 466.5432 10.48558 467.0253 10.13261 467.5074 10.49411 467.9895 12.50034 468.4716 14.62119 468.9538 16.09680 469.4359 16.49704 469.9180 17.14294 470.4001 18.04266 470.8822 19.18271 471.3643 20.60986 471.8465 22.46515 472.3286 24.14172 472.8107 25.35373 473.2928 26.24875 473.7749 27.68018 474.2570 29.68655 474.7392 31.69827 475.2213 33.18063 475.7034 34.21405 476.1855 35.41513 476.6676 36.84952 477.1497 38.54086 477.6319 40.78226 478.1140 43.33682 478.5961 45.39334 479.0782 46.11172 479.5603 46.47357 480.0424 47.49408 480.5246 49.16013 481.0067 51.36050 481.4888 54.79333 481.9709 58.33356 482.4530 60.93594 482.9352 61.96207 483.4173 62.96832 483.8994 64.78049 484.3815 66.88248 484.8636 68.46463 485.3457 69.42776 485.8279 69.81503 486.3100 69.47726 486.7921 68.36462 487.2742 67.13327 487.7563 65.74277 488.2384 64.27194 488.7206 62.80627 489.2027 61.48303 489.6848 59.83871 490.1669 57.86710 490.6490 55.57925 491.1311 52.74283 491.6133 49.23019 492.0954 46.26932 492.5775 44.46457 493.0596 43.41531 493.5417 41.59137 494.0238 38.99146 494.5060 36.35660 494.9881 33.93179 495.4702 31.91724 495.9523 30.93518 496.4344 31.23969 496.9165 31.79803 497.3987 31.46759 497.8808 30.66296 498.3629 30.17352 498.8450 30.48230 499.3271 31.08899 499.8092 31.72302 500.2914 32.38461 500.7735 33.07480 501.2556 33.77142 501.7377 34.54041 502.2198 35.40234 502.7019 36.32224 503.1841 37.47083 503.6662 39.02438 504.1483 40.76395 504.6304 42.41086 505.1125 43.81418 505.5946 45.33139 506.0768 47.02283 506.5589 48.87469 507.0410 50.89572 507.5231 53.16217 508.0052 55.36526 508.4873 57.21353 508.9695 58.67471 509.4516 60.77869 509.9337 63.58572 510.4158 66.79581 510.8979 70.30286 511.3800 74.00302 511.8622 77.25278 512.3443 79.74622 512.8264 81.92258 513.3085 84.43933 513.7906 87.19263 514.2728 89.80646 514.7549 92.00122 515.2370 94.01453 515.7191 96.19995 516.2012 98.62689 516.6833 100.4880 517.1655 101.2742 517.6476 101.4325 518.1297 101.3463 518.6118 101.2918 519.0939 100.7580 519.5760 99.84177 520.0582 98.37213 520.5403 95.94135 521.0224 92.02850 521.5045 87.92557 521.9866 84.05188 522.4688 80.38528 522.9509 76.02298 523.4330 70.64822 523.9151 65.24286 524.3972 60.54327 524.8793 56.57916 525.3615 52.80923 525.8436 49.13245 526.3257 45.69388 526.8078 42.94604 527.2899 40.72928 527.7720 38.32617 528.2542 35.32718 528.7363 32.12344 529.2184 29.12073 529.7005 26.34525 530.1826 23.78922 530.6647 21.24246 531.1469 19.05469 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