#------------------------------------------------------------------------------ #$Date: 2018-04-23 15:09:50 +0300 (Mon, 23 Apr 2018) $ #$Revision: 442 $ #$URL: svn://172.16.1.111/rod/cif/2/00/00/2000000.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_2000000 loop_ _publ_author_name 'Parise, J. B.' 'Hyde, B. G.' _publ_section_title ; The structure of atacamite and its relationship to spinel Locality: Mina La Farola, Chile ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1277 _journal_page_last 1280 _journal_paper_doi 10.1107/S0108270186092570 _journal_volume 42 _journal_year 1986 _chemical_compound_source R050098 _chemical_formula_sum 'Cl Cu2 H3 O3' _chemical_name_mineral Atacamite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 6.030 _cell_length_b 6.865 _cell_length_c 9.120 _cell_volume 377.531 _exptl_crystal_density_diffrn 3.757 _cod_original_formula_sum 'Cu2 Cl O3 H3' _cod_database_code 9007718 _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 R050098.rod _rod_data_source.block 3500000 _rod_database.code 2000000 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 9007718 COD http://www.crystallography.net/cod/9007718.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 90.12158 0.0000000E+00 90.60370 20.90149 91.08582 37.94827 91.56793 34.21948 92.05005 0.2690730 92.53217 6.447784 93.01428 35.93500 93.49640 80.96249 93.97852 102.7386 94.46063 100.2160 94.94275 89.73041 95.42486 83.33371 95.90697 81.18002 96.38909 88.36365 96.87121 113.7292 97.35332 147.7603 97.83544 172.6813 98.31756 181.0853 98.79967 186.4495 99.28179 201.8094 99.76391 226.8315 100.2460 257.3903 100.7281 291.4390 101.2103 327.2331 101.6924 358.0007 102.1745 376.9461 102.6566 398.9584 103.1387 427.0829 103.6208 462.8323 104.1030 499.4776 104.5851 525.7463 105.0672 543.9782 105.5493 547.5195 106.0314 533.2863 106.5135 507.8550 106.9957 477.2703 107.4778 444.4408 107.9599 409.5161 108.4420 379.6332 108.9241 355.9647 109.4062 335.3107 109.8884 311.3661 110.3705 288.0655 110.8526 276.8106 111.3347 290.5486 111.8168 339.0215 112.2989 373.2537 112.7811 380.7804 113.2632 383.3922 113.7453 400.1079 114.2274 435.5960 114.7095 477.2452 115.1916 503.3540 115.6738 508.1945 116.1559 521.5124 116.6380 560.8187 117.1201 614.2337 117.6022 653.8466 118.0843 666.7518 118.5665 662.8936 119.0486 664.3254 119.5307 676.6914 120.0128 682.2787 120.4949 665.0298 120.9770 623.7557 121.4592 576.6814 121.9413 527.5519 122.4234 478.7236 122.9055 432.8734 123.3876 391.8071 123.8697 353.7535 124.3519 313.0268 124.8340 261.3062 125.3161 222.5470 125.7982 211.3564 126.2803 216.0050 126.7624 217.6414 127.2446 201.6361 127.7267 167.8791 128.2088 142.5961 128.6909 129.5803 129.1730 122.4224 129.6551 121.5510 130.1373 130.1620 130.6194 139.9138 131.1015 146.5602 131.5836 155.1074 132.0657 159.5856 132.5478 157.1883 133.0300 153.7125 133.5121 155.7300 133.9942 160.8796 134.4763 166.7310 134.9584 171.2133 135.4405 174.8886 135.9227 182.5935 136.4048 192.3102 136.8869 201.0674 137.3690 211.5374 137.8511 225.7805 138.3332 242.2141 138.8154 256.8749 139.2975 275.8399 139.7796 288.2224 140.2617 282.7524 140.7438 263.1111 141.2259 248.4836 141.7080 252.0879 142.1902 268.8914 142.6723 280.8449 143.1544 280.3617 143.6365 278.9843 144.1186 289.5586 144.6007 314.1266 145.0829 340.9093 145.5650 364.0008 146.0471 383.7984 146.5292 400.1219 147.0113 414.8893 147.4934 426.1805 147.9756 427.5381 148.4577 416.0776 148.9398 399.0227 149.4219 382.9626 149.9040 366.0862 150.3861 342.8756 150.8683 304.4351 151.3504 249.3269 151.8325 206.7574 152.3146 190.8508 152.7967 178.3796 153.2788 159.9122 153.7610 135.1555 154.2431 109.7986 154.7252 90.41504 155.2073 78.04062 155.6894 69.93719 156.1715 66.05075 156.6537 65.49997 157.1358 69.63785 157.6179 78.29865 158.1000 88.08197 158.5821 91.39496 159.0642 83.77017 159.5464 74.51935 160.0285 61.45258 160.5106 47.83154 160.9927 37.00009 161.4748 30.57709 161.9569 27.89935 162.4391 26.76041 162.9212 26.51199 163.4033 28.32898 163.8854 36.33981 164.3675 46.72876 164.8496 51.29559 165.3318 44.10233 165.8139 26.96066 166.2960 15.02423 166.7781 10.42618 167.2602 8.217651 167.7423 8.067017 168.2245 9.212067 168.7066 6.834839 169.1887 5.554382 169.6708 25.64474 170.1529 35.75647 170.6350 29.71527 171.1172 16.24463 171.5993 1.422577 172.0814 15.04956 172.5635 27.60684 173.0456 27.74579 173.5277 19.20291 174.0099 12.11124 174.4920 12.74316 174.9741 16.48724 175.4562 12.74673 175.9383 3.188690 176.4204 19.19888 176.9025 26.05182 177.3847 25.15387 177.8668 21.52747 178.3489 17.22174 178.8310 12.32999 179.3131 7.033569 179.7952 1.721954 180.2774 7.291809 180.7595 3.457336 181.2416 8.695404 181.7237 20.32727 182.2058 23.06839 182.6879 15.96332 183.1701 8.129028 183.6522 4.001038 184.1343 13.33704 184.6164 13.84183 185.0985 5.316132 185.5806 4.832855 186.0628 5.602539 186.5449 8.229218 187.0270 17.20944 187.5091 17.68613 187.9912 14.55679 188.4733 9.671844 188.9555 3.933746 189.4376 0.8856510 189.9197 0.8171690 190.4018 9.161957 190.8839 16.02542 191.3660 17.51544 191.8482 16.39801 192.3303 14.59616 192.8124 12.95789 193.2945 12.21066 193.7766 14.56155 194.2587 26.33530 194.7409 34.26102 195.2230 35.88354 195.7051 33.51324 196.1872 30.00665 196.6693 26.84109 197.1514 23.87973 197.6336 20.36069 198.1157 11.93808 198.5978 7.672668 199.0799 11.32779 199.5620 20.67953 200.0441 31.18475 200.5263 39.87808 201.0084 47.21042 201.4905 57.93030 201.9726 81.69000 202.4547 98.86240 202.9368 97.79028 203.4190 82.00253 203.9011 64.39218 204.3832 53.20312 204.8653 48.65109 205.3474 46.10898 205.8295 46.03796 206.3117 47.38254 206.7938 50.82483 207.2759 55.97482 207.7580 59.28961 208.2401 57.22354 208.7222 50.19238 209.2044 45.24231 209.6865 45.44754 210.1686 46.12549 210.6507 41.18726 211.1328 29.88815 211.6149 20.74893 212.0970 23.33817 212.5792 35.02905 213.0613 43.54883 213.5434 47.35898 214.0255 46.55832 214.5076 38.27072 214.9897 19.75809 215.4719 4.444763 215.9540 5.757294 216.4361 19.76270 216.9182 39.12256 217.4003 71.63565 217.8824 106.1885 218.3646 116.3841 218.8467 88.86890 219.3288 62.10678 219.8109 74.82196 220.2930 114.9306 220.7751 144.4501 221.2573 137.8044 221.7394 105.3275 222.2215 81.39346 222.7036 70.20435 223.1857 65.82687 223.6678 64.46588 224.1500 65.71066 224.6321 68.13483 225.1142 73.28824 225.5963 79.98746 226.0784 79.56604 226.5605 64.59805 227.0427 50.31824 227.5248 45.61319 228.0069 49.38757 228.4890 55.07730 228.9711 57.76370 229.4532 57.58459 229.9354 57.72626 230.4175 57.87430 230.8996 58.73325 231.3817 61.48096 231.8638 65.62241 232.3459 69.05493 232.8281 69.40790 233.3102 66.40729 233.7923 64.27438 234.2744 61.38937 234.7565 60.32474 235.2386 61.77094 235.7208 66.38766 236.2029 75.50348 236.6850 95.15866 237.1671 129.6105 237.6492 144.9937 238.1313 118.6635 238.6135 88.69653 239.0956 68.31134 239.5777 59.33734 240.0598 58.18542 240.5419 62.03485 241.0240 72.23679 241.5062 76.99152 241.9883 69.22260 242.4704 61.14841 242.9525 59.42090 243.4346 63.36700 243.9167 68.10135 244.3989 67.02100 244.8810 55.74481 245.3631 51.94305 245.8452 63.97012 246.3273 76.21866 246.8094 80.34177 247.2915 75.77805 247.7737 68.09595 248.2558 63.54581 248.7379 62.69183 249.2200 61.75818 249.7021 60.25528 250.1842 59.08652 250.6664 57.90695 251.1485 57.18472 251.6306 58.51532 252.1127 63.81097 252.5948 73.60147 253.0770 86.06079 253.5591 111.1074 254.0412 130.8629 254.5233 131.3952 255.0054 113.6888 255.4875 91.69083 255.9697 82.21884 256.4518 90.59399 256.9339 96.72452 257.4160 99.94266 257.8981 100.4408 258.3802 97.31744 258.8624 91.56964 259.3445 87.25476 259.8266 89.94421 260.3087 103.8580 260.7908 110.6555 261.2729 107.2746 261.7551 101.7418 262.2372 96.56085 262.7193 90.80023 263.2014 86.10495 263.6835 82.84833 264.1656 80.91629 264.6477 81.41641 265.1299 88.08020 265.6120 93.47488 266.0941 93.92258 266.5762 89.05307 267.0583 79.95093 267.5404 66.36951 268.0226 44.48145 268.5047 35.89874 268.9868 50.82532 269.4689 67.63815 269.9510 75.46686 270.4331 73.83026 270.9153 66.52673 271.3974 55.96471 271.8795 39.41379 272.3616 35.06207 272.8437 54.66888 273.3258 73.27409 273.8080 77.91272 274.2901 69.56166 274.7722 57.33372 275.2543 48.61220 275.7364 43.55411 276.2185 39.01077 276.7007 37.27786 277.1828 34.02530 277.6649 24.25912 278.1470 10.32547 278.6291 5.9264999E-02 279.1112 0.7361600 279.5934 13.42638 280.0755 23.19250 280.5576 29.91312 281.0397 34.52094 281.5218 37.49034 282.0039 38.64340 282.4861 36.42479 282.9682 28.47672 283.4503 14.50427 283.9324 13.48738 284.4145 43.12514 284.8966 65.83737 285.3788 64.69460 285.8609 45.91534 286.3430 24.78981 286.8251 11.48291 287.3072 5.687027 287.7893 3.408112 288.2715 7.312027 288.7536 11.52858 289.2357 15.54579 289.7178 18.67825 290.1999 19.83287 290.6820 18.19826 291.1642 14.18384 291.6463 10.52254 292.1284 7.243820 292.6105 4.303986 293.0926 0.3567200 293.5747 4.311798 294.0569 2.593842 294.5390 7.983047 295.0211 23.96320 295.5032 30.95905 295.9853 21.05714 296.4674 10.61414 296.9496 4.293625 297.4317 17.26283 297.9138 18.11885 298.3959 2.100067 298.8780 23.39194 299.3601 37.57959 299.8423 26.22813 300.3244 20.70746 300.8065 27.61145 301.2886 38.54170 301.7707 44.92435 302.2528 43.60138 302.7350 37.37225 303.2171 31.93542 303.6992 28.79416 304.1813 24.05789 304.6634 14.99817 305.1455 5.965958 305.6277 0.5953670 306.1098 0.1513370 306.5919 2.291656 307.0740 6.131058 307.5561 13.65521 308.0382 17.74289 308.5204 16.36273 309.0025 13.58629 309.4846 11.70532 309.9667 11.27762 310.4488 11.98460 310.9309 13.78989 311.4131 17.77979 311.8952 19.29692 312.3773 18.42525 312.8594 15.43938 313.3415 7.743683 313.8236 2.969635 314.3058 10.71136 314.7879 8.629196 315.2700 5.173447 315.7521 14.86430 316.2342 17.95557 316.7163 19.31146 317.1985 21.81677 317.6806 24.20792 318.1627 22.15196 318.6448 10.03355 319.1269 11.51703 319.6090 19.24728 320.0912 5.939102 320.5733 25.50906 321.0554 25.31149 321.5375 12.77943 322.0196 1.715622 322.5017 0.7948610 322.9839 7.960434 323.4660 13.35397 323.9481 17.87361 324.4302 18.91206 324.9123 13.38885 325.3944 5.190155 325.8766 1.665848 326.3587 5.860626 326.8408 6.045700 327.3229 2.935455 327.8050 28.90941 328.2871 47.23135 328.7693 48.47221 329.2514 42.45746 329.7335 38.18896 330.2156 38.76459 330.6977 39.46753 331.1798 31.11723 331.6620 9.766312 332.1441 4.590179 332.6262 3.960114 333.1083 3.059631 333.5904 13.39487 334.0725 26.24307 334.5546 37.44849 335.0367 42.09933 335.5189 39.93100 336.0010 37.31956 336.4831 34.16994 336.9652 31.71786 337.4473 31.14775 337.9294 32.14410 338.4116 32.93365 338.8937 30.46414 339.3758 25.99547 339.8579 27.65883 340.3400 40.24515 340.8221 52.74863 341.3043 57.88121 341.7864 56.86865 342.2685 53.30186 342.7506 45.87619 343.2327 37.50656 343.7148 34.95076 344.1970 39.50040 344.6791 46.23262 345.1612 53.23895 345.6433 60.02124 346.1254 65.49886 346.6075 68.95580 347.0897 71.22714 347.5718 73.08829 348.0539 74.51900 348.5360 75.75912 349.0181 76.28854 349.5002 76.97601 349.9824 79.35568 350.4645 82.85365 350.9466 88.86618 351.4287 103.8228 351.9108 124.3100 352.3929 131.9914 352.8751 114.8710 353.3572 85.72702 353.8393 70.20047 354.3214 70.63901 354.8035 74.88481 355.2856 79.44330 355.7678 85.12918 356.2499 95.63162 356.7320 112.4278 357.2141 125.6967 357.6962 117.7172 358.1783 80.50000 358.6605 57.68613 359.1426 63.78709 359.6247 80.94861 360.1068 93.95148 360.5889 100.0297 361.0710 101.2456 361.5532 98.11346 362.0353 89.52097 362.5174 79.28946 362.9995 57.98289 363.4816 43.34625 363.9637 50.90511 364.4459 75.34229 364.9280 98.25537 365.4101 106.7751 365.8922 101.7019 366.3743 92.64264 366.8564 73.36763 367.3386 57.35449 367.8207 46.50336 368.3028 41.43878 368.7849 44.62167 369.2670 55.81680 369.7491 71.49341 370.2313 79.27017 370.7134 73.76799 371.1955 67.50266 371.6776 59.35240 372.1597 51.29716 372.6418 47.00667 373.1240 47.35971 373.6061 48.01379 374.0882 42.74586 374.5703 26.11537 375.0524 17.25847 375.5345 24.09691 376.0167 32.67734 376.4988 35.48158 376.9809 31.77332 377.4630 26.80226 377.9451 25.80310 378.4272 27.51834 378.9094 32.92216 379.3915 49.88690 379.8736 59.91217 380.3557 50.07539 380.8378 29.37067 381.3199 14.60521 381.8021 15.74290 382.2842 27.23610 382.7663 37.15300 383.2484 45.36737 383.7305 52.08514 384.2126 57.68253 384.6948 61.91148 385.1769 63.68271 385.6590 61.04909 386.1411 59.11079 386.6232 64.72272 387.1053 77.31523 387.5875 87.20624 388.0696 91.16428 388.5517 91.32349 389.0338 91.35486 389.5159 91.60458 389.9980 87.98709 390.4802 77.30933 390.9623 62.61830 391.4444 46.95445 391.9265 29.23669 392.4086 17.90967 392.8907 25.88068 393.3729 52.03874 393.8550 71.19157 394.3371 76.53708 394.8192 76.07333 395.3013 76.38388 395.7834 77.49023 396.2656 75.85959 396.7477 68.32660 397.2298 55.91928 397.7119 46.85333 398.1940 41.57809 398.6761 38.54242 399.1583 39.72047 399.6404 42.37674 400.1225 40.94919 400.6046 32.83737 401.0867 22.61003 401.5688 18.07742 402.0510 22.61101 402.5331 27.75089 403.0152 35.93951 403.4973 43.56470 403.9794 46.43793 404.4615 44.60042 404.9436 42.81468 405.4258 47.27852 405.9079 60.36447 406.3900 67.71530 406.8721 64.15872 407.3542 60.40904 407.8363 60.70877 408.3185 63.88939 408.8006 66.93825 409.2827 68.37723 409.7648 67.79050 410.2469 62.48917 410.7290 47.80902 411.2112 37.24643 411.6933 35.85110 412.1754 39.52457 412.6575 45.32645 413.1396 52.92200 413.6217 58.90706 414.1039 58.30540 414.5860 50.84694 415.0681 42.90436 415.5502 34.81960 416.0323 27.83427 416.5144 24.04730 416.9966 23.32927 417.4787 20.58704 417.9608 7.328888 418.4429 9.076416 418.9250 8.914291 419.4071 13.49651 419.8893 35.72470 420.3714 37.59477 420.8535 22.98274 421.3356 11.59380 421.8177 7.133804 422.2998 5.274948 422.7820 2.458633 423.2641 0.6916660 423.7462 0.3842010 424.2283 6.685104 424.7104 16.81310 425.1925 17.53308 425.6747 3.160416 426.1568 13.95773 426.6389 0.4620360 427.1210 21.76173 427.6031 33.99965 428.0852 31.83730 428.5674 24.91154 429.0495 26.89980 429.5316 44.27470 430.0137 47.41461 430.4958 23.96069 430.9779 0.4692080 431.4601 9.675171 431.9422 8.513535 432.4243 4.696167 432.9064 4.260132 433.3885 6.237732 433.8706 4.783798 434.3528 3.548126 434.8349 9.976120 435.3170 11.57391 435.7991 10.97649 436.2812 10.04057 436.7633 9.228455 437.2455 10.77405 437.7276 20.46483 438.2097 39.47911 438.6918 49.47830 439.1739 39.53848 439.6560 27.37077 440.1382 27.77809 440.6203 39.30034 441.1024 49.38193 441.5845 49.31369 442.0666 44.00412 442.5487 43.61798 443.0309 49.37659 443.5130 55.17036 443.9951 56.62534 444.4772 54.92368 444.9593 54.43082 445.4414 55.19907 445.9236 57.41107 446.4057 61.47563 446.8878 67.06479 447.3699 73.42708 447.8520 80.29393 448.3341 87.76907 448.8163 96.82147 449.2984 112.9697 449.7805 117.9763 450.2626 103.7870 450.7447 83.25209 451.2268 64.01663 451.7090 48.03891 452.1911 35.89896 452.6732 28.09235 453.1553 24.58908 453.6374 26.84540 454.1195 45.24013 454.6017 58.27695 455.0838 58.14796 455.5659 50.98305 456.0480 46.30338 456.5301 48.42761 457.0122 50.95671 457.4944 39.67352 457.9765 8.754303 458.4586 12.34410 458.9407 12.07938 459.4228 5.234436 459.9049 0.3791350 460.3871 4.235962 460.8692 8.512985 461.3513 17.96562 461.8334 28.80228 462.3155 27.51233 462.7976 9.574738 463.2798 5.089813 463.7619 1.328461 464.2440 20.14748 464.7261 30.03133 465.2082 22.78174 465.6903 13.22638 466.1725 10.24957 466.6546 12.44321 467.1367 16.51508 467.6188 21.74030 468.1009 26.60106 468.5830 28.15654 469.0652 24.37878 469.5473 22.61757 470.0294 26.14200 470.5115 29.55415 470.9936 28.11969 471.4757 22.28113 471.9579 15.87906 472.4400 11.86008 472.9221 10.06236 473.4042 8.592865 473.8863 7.371475 474.3684 6.638153 474.8505 6.182739 475.3326 6.328537 475.8148 7.604752 476.2969 9.621353 476.7790 12.19476 477.2611 15.03430 477.7432 17.63852 478.2253 19.43530 478.7075 18.63319 479.1896 18.97684 479.6717 23.20209 480.1538 30.83365 480.6359 38.93091 481.1180 47.03180 481.6002 53.95877 482.0823 56.57217 482.5644 54.74091 483.0465 51.69763 483.5286 47.96112 484.0107 43.93753 484.4929 43.18472 484.9750 45.68948 485.4571 48.82068 485.9392 52.15668 486.4213 55.41017 486.9034 58.06979 487.3856 60.05177 487.8677 61.81055 488.3498 63.62477 488.8319 65.24997 489.3140 68.47781 489.7961 74.30321 490.2783 81.41019 490.7604 90.74210 491.2425 100.3604 491.7246 106.5736 492.2067 107.4197 492.6888 106.7654 493.1710 114.8059 493.6531 136.4996 494.1352 153.6816 494.6173 163.2301 495.0994 167.4836 495.5815 163.5860 496.0637 154.1551 496.5458 148.5001 497.0279 156.6690 497.5100 173.0500 497.9921 181.4647 498.4742 180.2245 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1274.682 43.03534 1275.164 45.69098 1275.646 38.72017 1276.128 31.49902 1276.610 26.90309 1277.092 22.78952 1277.574 16.31436 1278.057 12.06209 1278.539 16.78618 1279.021 24.01376 1279.503 19.40100 1279.985 3.054138 1280.467 0.1494900 1280.949 10.92047 1281.431 0.0000000E+00