#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:59:27 +0300 (Thu, 24 May 2018) $ #$Revision: 846 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000333.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_1000333 loop_ _publ_author_name 'Bojar, H. P.' 'Walter, F.' 'Baumgartner, J.' 'Farber, G.' _publ_section_title ; Ammineite, CuCl2(NH3)2, a new species containing an ammine complex: Mineral data and crystal structure Note: T = 100 K ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 1359 _journal_page_last 1371 _journal_paper_doi 10.3749/canmin.48.5.1359 _journal_volume 48 _journal_year 2010 _chemical_compound_source 'Calleta Pabellon de Pica, Tarapaca region, Chile' _chemical_formula_sum 'Cl2 Cu H6 N2' _chemical_name_mineral Ammineite _space_group_IT_number 63 _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.688 _cell_length_b 10.645 _cell_length_c 5.736 _cell_volume 469.427 _exptl_crystal_density_diffrn 2.384 _cod_original_formula_sum 'Cu Cl2 N2 H6' _cod_database_code 9015768 _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 R120154.rod _rod_data_source.block 3500000 _rod_database.code 1000333 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 9015768 COD http://www.crystallography.net/cod/9015768.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 161.6791 0.0000000E+00 162.1613 5.034943 162.6434 8.120880 163.1255 8.889984 163.6076 6.460342 164.0897 2.301445 164.5718 0.6927950 165.0540 2.163696 165.5361 2.769043 166.0182 2.533188 166.5003 0.6216740 166.9824 3.137909 167.4645 8.911469 167.9467 16.76036 168.4288 26.17827 168.9109 38.06447 169.3930 52.68521 169.8751 70.08412 170.3572 91.09521 170.8394 116.0139 171.3215 145.2587 171.8036 179.0222 172.2857 217.7748 172.7678 261.1750 173.2499 308.7061 173.7321 360.7163 174.2142 417.1400 174.6963 481.5248 175.1784 551.5778 175.6605 622.1915 176.1426 691.4757 176.6248 758.8836 177.1069 824.2324 177.5890 888.5256 178.0711 947.3796 178.5532 997.2928 179.0353 1038.618 179.5175 1070.675 179.9996 1093.125 180.4817 1106.319 180.9638 1110.930 181.4459 1106.356 181.9280 1094.928 182.4102 1077.681 182.8923 1055.469 183.3744 1031.723 183.8565 1007.692 184.3386 983.7996 184.8207 961.9829 185.3029 942.2770 185.7850 924.7587 186.2671 908.8060 186.7492 894.5513 187.2313 883.1348 187.7134 875.7220 188.1956 871.9200 188.6777 870.2058 189.1598 870.3838 189.6419 872.4542 190.1240 876.9377 190.6061 883.9843 191.0883 891.4218 191.5704 897.9022 192.0525 903.5134 192.5346 908.5019 193.0167 912.8484 193.4988 915.7969 193.9810 913.7889 194.4631 905.8927 194.9452 897.3517 195.4273 887.4156 195.9094 876.1188 196.3915 864.5706 196.8737 853.1196 197.3558 841.6116 197.8379 829.0999 198.3200 815.5894 198.8021 801.4969 199.2842 787.0909 199.7664 772.2631 200.2485 758.1404 200.7306 744.6907 201.2127 732.0510 201.6948 720.5248 202.1769 709.9514 202.6591 700.8428 203.1412 693.9219 203.6233 689.2496 204.1054 685.6752 204.5875 682.8497 205.0696 680.8202 205.5518 680.0747 206.0339 680.3553 206.5160 682.3439 206.9981 686.7903 207.4802 693.7147 207.9623 702.5106 208.4445 712.9214 208.9266 724.9998 209.4087 739.2834 209.8908 755.8507 210.3729 774.5017 210.8550 795.1294 211.3372 817.5267 211.8193 841.8440 212.3014 868.4830 212.7835 897.2108 213.2656 926.3685 213.7477 955.9694 214.2299 986.2010 214.7120 1016.891 215.1941 1048.436 215.6762 1079.812 216.1583 1110.574 216.6404 1140.334 217.1226 1171.731 217.6047 1204.863 218.0868 1239.095 218.5689 1273.994 219.0510 1309.304 219.5331 1344.967 220.0153 1382.635 220.4974 1422.381 220.9795 1465.214 221.4616 1511.326 221.9437 1560.754 222.4258 1614.446 222.9080 1671.929 223.3901 1734.045 223.8722 1800.350 224.3543 1871.883 224.8364 1944.435 225.3185 2018.084 225.8007 2091.721 226.2828 2166.133 226.7649 2245.157 227.2470 2316.608 227.7291 2377.947 228.2112 2431.405 228.6934 2465.099 229.1755 2481.076 229.6576 2475.870 230.1397 2444.753 230.6218 2385.144 231.1039 2303.406 231.5861 2200.325 232.0682 2072.641 232.5503 1936.484 233.0324 1787.033 233.5145 1633.878 233.9966 1486.125 234.4788 1342.308 234.9609 1208.155 235.4430 1084.972 235.9251 972.7839 236.4072 870.7756 236.8893 779.3111 237.3715 697.5035 237.8536 624.8050 238.3357 561.5952 238.8178 505.4232 239.2999 455.9199 239.7820 413.8606 240.2642 375.7277 240.7463 341.9328 241.2284 311.6571 241.7105 283.9650 242.1926 259.0000 242.6747 236.4005 243.1569 216.4212 243.6390 199.1301 244.1211 183.4318 244.6032 169.5897 245.0853 156.9790 245.5674 144.8082 246.0496 132.5794 246.5317 121.6653 247.0138 112.5314 247.4959 105.3019 247.9780 98.10928 248.4601 90.62070 248.9423 83.42154 249.4244 77.22304 249.9065 72.45062 250.3886 67.84760 250.8707 63.06674 251.3528 58.13568 251.8350 53.72607 252.3171 50.06526 252.7992 46.68373 253.2813 43.05377 253.7634 38.88474 254.2455 35.22214 254.7277 32.38644 255.2098 30.37251 255.6919 28.18840 256.1740 25.64349 256.6561 23.16325 257.1382 21.25954 257.6204 20.20966 258.1025 19.02252 258.5846 17.46967 259.0667 15.56737 259.5488 13.88638 260.0309 12.58707 260.5131 11.34793 260.9952 9.886017 261.4773 8.039703 261.9594 6.419678 262.4415 5.183380 262.9236 4.282150 263.4058 3.422211 263.8879 2.574203 264.3700 1.781525 264.8521 1.083984 265.3342 0.5908050 265.8163 0.1682430 266.2985 1.421356 266.7806 2.989029 267.2627 3.795670 267.7448 3.511459 268.2269 3.156693 268.7090 3.620926 269.1912 5.230469 269.6733 6.295990 270.1554 6.390503 270.6375 5.822784 271.1196 5.910950 271.6017 6.908875 272.0839 7.909775 272.5660 8.196060 273.0481 7.642761 273.5302 7.244064 274.0123 7.116394 274.4944 7.179657 274.9766 7.248108 275.4587 7.334381 275.9408 7.331329 276.4229 7.115829 276.9050 6.669250 277.3871 6.339844 277.8693 6.139114 278.3514 6.050995 278.8335 6.116241 279.3156 6.392929 279.7977 6.520706 280.2798 6.213562 280.7620 5.466309 281.2441 4.988342 281.7262 4.860138 282.2083 4.901703 282.6904 4.803253 283.1725 4.563675 283.6547 4.294876 284.1368 4.091446 284.6189 3.932739 285.1010 3.582825 285.5831 3.022003 286.0652 2.369278 286.5474 1.750702 287.0295 1.161438 287.5116 0.6667330 287.9937 0.2828220 288.4758 2.7252000E-02 288.9579 5.4184001E-02 289.4401 6.7443997E-02 289.9222 0.2205200 290.4043 0.2079320 290.8864 3.9413001E-02 291.3685 0.1553500 291.8506 0.3175200 292.3328 0.4637760 292.8149 0.6475220 293.2970 0.8591770 293.7791 1.171432 294.2612 1.818054 294.7433 2.681610 295.2255 3.278183 295.7076 3.358978 296.1897 3.122665 296.6718 2.911423 297.1539 2.729507 297.6360 2.632507 298.1182 2.666946 298.6003 2.827194 299.0824 3.092361 299.5645 3.511307 300.0466 3.974854 300.5287 4.360840 301.0109 4.667435 301.4930 4.859436 301.9751 4.748779 302.4572 4.537476 302.9393 4.628387 303.4214 5.233032 303.9036 5.923859 304.3857 6.190887 304.8678 6.134949 305.3499 6.113037 305.8320 6.424637 306.3141 6.866699 306.7963 7.231293 307.2784 7.514069 307.7605 7.617111 308.2426 7.196747 308.7247 6.507385 309.2068 6.160324 309.6890 6.834427 310.1711 7.770599 310.6532 8.276733 311.1353 8.204376 311.6174 8.073578 312.0995 8.185059 312.5817 8.465958 313.0638 8.791321 313.5459 8.930939 314.0280 9.230560 314.5101 10.11459 314.9922 11.66759 315.4744 12.81432 315.9565 12.71252 316.4386 12.03378 316.9207 11.55346 317.4028 11.86735 317.8849 12.09983 318.3671 11.80020 318.8492 10.98599 319.3313 10.28833 319.8134 9.906296 320.2955 9.726471 320.7776 9.667603 321.2598 9.794724 321.7419 9.940445 322.2240 10.17123 322.7061 10.42941 323.1882 10.42159 323.6703 9.807838 324.1525 9.081306 324.6346 8.503365 325.1167 8.036461 325.5988 7.855698 326.0809 8.292870 326.5630 9.034523 327.0452 9.242195 327.5273 8.374367 328.0094 7.458794 328.4915 6.860237 328.9736 6.674698 329.4557 6.500824 329.9379 6.426292 330.4200 6.361946 330.9021 6.158257 331.3842 5.763535 331.8663 5.261002 332.3484 4.584595 332.8306 3.671013 333.3127 3.095825 333.7948 3.063599 334.2769 3.201469 334.7590 3.097183 335.2411 2.648659 335.7233 2.150993 336.2054 1.609505 336.6875 1.028244 337.1696 0.7006380 337.6517 0.7423320 338.1339 0.8601150 338.6160 0.7999500 339.0981 0.4956820 339.5802 0.2607420 340.0623 0.1656420 340.5444 0.1554340 341.0266 8.7970002E-03 341.5087 0.3201900 341.9908 0.5884550 342.4729 0.5945740 342.9550 0.3311390 343.4371 0.1493300 343.9193 6.8953998E-02 344.4014 9.0880997E-02 344.8835 0.3529280 345.3656 0.8555680 345.8477 1.072586 346.3298 0.4701160 346.8120 0.6911390 347.2941 1.215248 347.7762 1.008835 348.2583 0.5434570 348.7404 0.2533800 349.2225 0.1524350 349.7047 0.2984470 350.1868 0.8873670 350.6689 1.658508 351.1510 2.141434 351.6331 2.341904 352.1152 2.469345 352.5974 2.591393 353.0795 2.758064 353.5616 3.100395 354.0437 3.798569 354.5258 4.484398 355.0079 4.688118 355.4901 4.515366 355.9722 4.432205 356.4543 4.809097 356.9364 5.389969 357.4185 5.933105 357.9006 6.412415 358.3828 6.799828 358.8649 6.972130 359.3470 7.039825 359.8291 7.223869 360.3112 7.635818 360.7933 8.188034 361.2755 8.915436 361.7576 9.863556 362.2397 10.63750 362.7218 10.81505 363.2039 10.83061 363.6860 11.17496 364.1682 12.18510 364.6503 13.34476 365.1324 14.57478 365.6145 15.86606 366.0966 16.95098 366.5787 17.60980 367.0609 18.14978 367.5430 18.78948 368.0251 19.45107 368.5072 20.32929 368.9893 21.55222 369.4714 23.00595 369.9536 24.29989 370.4357 25.37100 370.9178 26.35811 371.3999 27.26427 371.8820 27.94624 372.3641 28.95924 372.8463 30.42025 373.3284 32.11177 373.8105 33.72346 374.2926 35.24105 374.7747 36.71745 375.2568 38.19099 375.7390 39.66698 376.2211 40.97725 376.7032 42.03698 377.1853 43.10701 377.6674 44.51601 378.1495 46.31676 378.6317 48.06476 379.1138 49.72166 379.5959 51.26013 380.0780 52.55167 380.5601 53.55878 381.0422 54.68889 381.5244 56.34200 382.0065 58.40993 382.4886 60.18005 382.9707 61.53915 383.4528 62.77814 383.9349 64.33086 384.4171 66.17494 384.8992 68.10612 385.3813 70.07390 385.8634 72.04619 386.3455 73.99704 386.8276 75.92501 387.3098 77.93489 387.7919 80.06825 388.2740 82.38273 388.7561 84.95535 389.2382 87.87513 389.7203 91.00944 390.2025 94.33862 390.6846 97.77800 391.1667 101.0799 391.6488 103.8303 392.1309 106.5269 392.6130 109.5751 393.0952 113.0134 393.5773 116.7674 394.0594 120.9042 394.5415 125.2935 395.0236 129.7101 395.5057 134.0692 395.9879 138.4967 396.4700 142.9165 396.9521 147.2274 397.4342 152.1056 397.9163 157.7866 398.3984 164.0361 398.8806 170.6273 399.3627 177.4214 399.8448 184.6834 400.3269 192.4442 400.8090 200.7563 401.2911 209.5270 401.7733 218.6285 402.2554 228.3842 402.7375 238.9231 403.2196 250.1558 403.7017 262.3639 404.1838 275.3409 404.6660 289.4747 405.1481 305.2181 405.6302 322.7873 406.1123 341.3723 406.5944 360.5898 407.0765 380.5717 407.5587 402.1273 408.0408 425.4978 408.5229 449.9647 409.0050 475.2312 409.4871 501.1200 409.9692 526.4913 410.4514 550.8708 410.9335 575.0854 411.4156 600.7946 411.8977 627.7668 412.3798 656.0485 412.8619 684.9788 413.3441 714.9577 413.8262 747.0648 414.3083 781.5233 414.7904 818.1597 415.2725 856.7526 415.7546 897.5975 416.2368 942.3112 416.7189 992.3787 417.2010 1045.389 417.6831 1100.587 418.1652 1157.408 418.6473 1215.332 419.1295 1275.915 419.6116 1336.070 420.0937 1392.343 420.5758 1446.393 421.0579 1493.826 421.5400 1537.593 422.0222 1574.371 422.5043 1597.224 422.9864 1606.878 423.4685 1600.009 423.9506 1575.511 424.4327 1533.366 424.9149 1473.022 425.3970 1388.162 425.8791 1289.297 426.3612 1184.666 426.8433 1069.161 427.3254 956.8138 427.8076 848.3466 428.2897 743.7016 428.7718 648.8982 429.2539 565.2194 429.7360 490.9401 430.2181 426.7108 430.7003 373.1289 431.1824 325.8141 431.6645 285.0026 432.1466 249.7864 432.6287 220.0300 433.1108 196.0309 433.5930 174.8039 434.0751 155.3895 434.5572 137.9019 435.0393 122.9463 435.5214 110.6020 436.0035 99.83134 436.4857 89.94730 436.9678 81.09219 437.4499 73.43890 437.9320 67.20489 438.4141 61.85347 438.8962 57.02750 439.3784 52.63551 439.8605 48.40108 440.3426 43.81517 440.8247 39.57438 441.3068 36.36561 441.7889 34.35342 442.2711 32.43398 442.7532 29.95353 443.2353 27.32103 443.7174 24.96207 444.1995 23.08131 444.6816 21.38747 445.1638 19.81290 445.6459 18.36632 446.1280 17.00537 446.6101 15.60453 447.0922 14.38100 447.5743 13.46093 448.0565 13.03356 448.5386 12.45335 449.0207 11.61256 449.5028 10.69523 449.9849 9.956909 450.4670 9.427086 450.9492 8.989037 451.4313 8.638649 451.9134 8.375427 452.3955 8.211685 452.8776 8.212730 453.3597 8.111542 453.8419 7.637199 454.3240 6.812035 454.8061 6.262543 455.2882 6.096725 455.7703 6.130722 456.2524 6.101944 456.7346 6.003059 457.2167 5.889816 457.6988 5.789314 458.1809 5.739746 458.6630 5.816277 459.1451 5.986755 459.6273 6.019302 460.1094 5.630386 460.5915 5.134071 461.0736 4.967194 461.5557 5.358688 462.0378 5.699188 462.5200 5.483566 463.0021 4.981987 463.4842 4.719948 463.9663 5.246109 464.4484 5.703865 464.9305 5.609779 465.4127 4.912529 465.8948 4.313019 466.3769 3.907158 466.8590 3.718010 467.3411 3.758682 467.8232 4.275299 468.3054 4.572105 468.7875 4.529167 469.2696 4.286903 469.7517 4.167274 470.2338 4.245583 470.7159 4.326370 471.1981 4.375595 471.6802 4.414467 472.1623 4.209190 472.6444 3.604385 473.1265 3.148483 473.6086 3.664742 474.0908 5.110695 474.5729 5.863693 475.0550 5.495087 475.5371 4.572868 476.0192 3.970589 476.5013 3.645470 476.9835 3.492416 477.4656 3.707153 477.9477 4.044716 478.4298 3.965576 478.9119 3.414986 479.3940 2.868881 479.8762 2.792191 480.3583 2.969627 480.8404 3.113945 481.3225 3.224014 481.8046 3.211617 482.2867 2.866776 482.7689 2.304817 483.2510 1.889076 483.7331 1.978485 484.2152 2.077415 484.6973 1.945526 485.1794 1.515190 485.6616 1.121223 486.1437 0.6016240 486.6258 0.2472920 487.1079 0.3338170 487.5900 1.438759 488.0721 1.955078 488.5543 1.488503 489.0364 0.3900830 489.5185 0.2588650 490.0006 0.3592530 490.4827 0.2703250 490.9648 5.0041001E-02 491.4470 0.2922820 491.9291 0.3345030 492.4112 2.1706000E-02 492.8933 0.4154360 493.3754 0.8071400 493.8575 1.120266 494.3397 1.172401 494.8218 0.8199010 495.3039 0.3817140 495.7860 0.3695300 496.2681 0.6629910 496.7502 0.8517270 497.2324 0.5316960 497.7145 0.1244390 498.1966 6.2771000E-02 498.6787 0.3717420 499.1608 0.6882440 499.6429 0.8564000 500.1251 0.9316830 500.6072 0.9727860 501.0893 1.014904 501.5714 0.9895170 502.0535 0.8117900 502.5356 0.5563470 503.0178 0.3952940 503.4999 0.4972230 503.9820 0.5574300 504.4641 0.4883190 504.9462 0.2805370 505.4283 4.5155000E-02 505.9105 0.2679060 506.3926 0.4810600 506.8747 0.3830380 507.3568 0.1054380 507.8389 0.3150600 508.3210 0.1002200 508.8032 0.2784160 509.2853 0.3061680 509.7674 1.0212000E-02 510.2495 0.1484680 510.7316 0.1708830 511.2137 0.6872100 511.6959 0.7343030 512.1780 0.3411830 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