#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 16:08:38 +0300 (Thu, 24 May 2018) $ #$Revision: 877 $ #$URL: svn://172.16.1.111/rod/cif/1/00/03/1000358.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_1000358 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 2' _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 R120155.rod _rod_data_source.block 3500000 _rod_database.code 1000358 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 163.1255 0.0000000E+00 163.6076 1.385784 164.0897 1.557808 164.5718 2.383606 165.0540 3.308144 165.5361 1.515121 166.0182 0.3407670 166.5003 1.407036 166.9824 1.194031 167.4645 1.2169000E-02 167.9467 1.822945 168.4288 3.786324 168.9109 6.487770 169.3930 10.16046 169.8751 14.81044 170.3572 20.82555 170.8394 28.56275 171.3215 37.92446 171.8036 48.58347 172.2857 60.58041 172.7678 73.79961 173.2499 88.15618 173.7321 103.7942 174.2142 120.3504 174.6963 138.5203 175.1784 157.7560 175.6605 176.8499 176.1426 195.3540 176.6248 213.1147 177.1069 230.0156 177.5890 246.2713 178.0711 260.9547 178.5532 273.4468 179.0353 283.7595 179.5175 291.4471 179.9996 295.7814 180.4817 297.4543 180.9638 297.8376 181.4459 297.0311 181.9280 295.0969 182.4102 291.5768 182.8923 286.7385 183.3744 281.9008 183.8565 277.9415 184.3386 274.6537 184.8207 271.4790 185.3029 268.1595 185.7850 265.2043 186.2671 263.4606 186.7492 262.9120 187.2313 262.9904 187.7134 263.3391 188.1956 263.9908 188.6777 265.0571 189.1598 266.5369 189.6419 268.4875 190.1240 271.3518 190.6061 275.2191 191.0883 278.8481 191.5704 281.1440 192.0525 282.2535 192.5346 283.4942 193.0167 285.2113 193.4988 286.8358 193.9810 286.2949 194.4631 283.2490 194.9452 279.7231 195.4273 275.5710 195.9094 270.8112 196.3915 265.9809 196.8737 261.1702 197.3558 256.3962 197.8379 251.6150 198.3200 246.8650 198.8021 242.0673 199.2842 237.0061 199.7664 231.6062 200.2485 226.9702 200.7306 223.4476 201.2127 220.8449 201.6948 217.9103 202.1769 214.4782 202.6591 211.2254 203.1412 208.7953 203.6233 207.1876 204.1054 206.1442 204.5875 205.5562 205.0696 205.4435 205.5518 206.0753 206.0339 207.4360 206.5160 209.5133 206.9981 212.3212 207.4802 215.8364 207.9623 219.9797 208.4445 224.7039 208.9266 230.0280 209.4087 235.9821 209.8908 242.4977 210.3729 249.7841 210.8550 258.3266 211.3372 268.4391 211.8193 278.3771 212.3014 287.6269 212.7835 296.1110 213.2656 305.1432 213.7477 314.9030 214.2299 325.0614 214.7120 335.0773 215.1941 344.9156 215.6762 354.6557 216.1583 364.3939 216.6404 374.0041 217.1226 383.9208 217.6047 394.3060 218.0868 405.0384 218.5689 416.0773 219.0510 427.5040 219.5331 439.2055 220.0153 451.1431 220.4974 463.2563 220.9795 476.2016 221.4616 490.5420 221.9437 506.0997 222.4258 523.0067 222.9080 541.3195 223.3901 560.6380 223.8722 580.6137 224.3543 601.5527 224.8364 622.6398 225.3185 644.4287 225.8007 665.5386 226.2828 684.8730 226.7649 703.2706 227.2470 718.0288 227.7291 728.6196 228.2112 735.4980 228.6934 736.0810 229.1755 730.7575 229.6576 718.8882 230.1397 699.5446 230.6218 670.9348 231.1039 637.5857 231.5861 600.3819 232.0682 558.2466 232.5503 516.1946 233.0324 473.3745 233.5145 431.4913 233.9966 392.0971 234.4788 355.5149 234.9609 321.2920 235.4430 289.1083 235.9251 258.7419 236.4072 231.8813 236.8893 209.0556 237.3715 189.2603 237.8536 171.4126 238.3357 155.6173 238.8178 141.1374 239.2999 127.7073 239.7820 115.3992 240.2642 104.5065 240.7463 95.18532 241.2284 87.15224 241.7105 80.15131 242.1926 74.60359 242.6747 69.28671 243.1569 63.94490 243.6390 58.52052 244.1211 53.37480 244.6032 48.34145 245.0853 43.68762 245.5674 39.76228 246.0496 36.81831 246.5317 34.16446 247.0138 31.62923 247.4959 29.18501 247.9780 26.92246 248.4601 24.83858 248.9423 22.92368 249.4244 21.19128 249.9065 19.74763 250.3886 18.29278 250.8707 16.70769 251.3528 14.99238 251.8350 13.51630 252.3171 12.32935 252.7992 11.32610 253.2813 10.42243 253.7634 9.675278 254.2455 8.927612 254.7277 8.156288 255.2098 7.357765 255.6919 6.530197 256.1740 5.593071 256.6561 4.709442 257.1382 4.060326 257.6204 3.692474 258.1025 3.445679 258.5846 3.374725 259.0667 3.458588 259.5488 3.230904 260.0309 2.552765 260.5131 1.775406 260.9952 1.245415 261.4773 1.072304 261.9594 0.8278270 262.4415 0.4271090 262.9236 0.1125640 263.4058 0.5745620 263.8879 0.9418260 264.3700 1.267769 264.8521 1.660851 265.3342 2.209732 265.8163 2.507179 266.2985 2.389664 266.7806 1.948280 267.2627 1.717621 267.7448 1.712219 268.2269 1.880234 268.7090 2.289322 269.1912 3.095741 269.6733 3.483582 270.1554 3.193298 270.6375 2.440002 271.1196 2.126114 271.6017 2.409454 272.0839 2.786873 272.5660 2.893677 273.0481 2.679245 273.5302 2.484947 274.0123 2.318169 274.4944 2.174248 274.9766 2.058189 275.4587 1.997032 275.9408 1.977089 276.4229 2.019295 276.9050 2.126381 277.3871 2.093719 277.8693 1.849564 278.3514 1.489708 278.8335 1.258232 279.3156 1.196884 279.7977 1.106964 280.2798 0.8132250 280.7620 0.3101350 281.2441 2.2476001E-02 281.7262 3.5805002E-02 282.2083 0.1626970 282.6904 2.8199999E-04 283.1725 0.4788590 283.6547 0.8172990 284.1368 0.6892780 284.6189 0.1464460 285.1010 0.2530210 285.5831 0.4827040 286.0652 0.5669020 286.5474 0.5119710 287.0295 0.3230820 287.5116 8.8004999E-02 287.9937 0.2320250 288.4758 0.5891110 288.9579 0.6728740 289.4401 0.4374850 289.9222 0.1588520 290.4043 0.2341690 290.8864 0.6163250 291.3685 0.9064790 291.8506 0.9224700 292.3328 0.7371900 292.8149 0.5652240 293.2970 0.4054950 293.7791 0.2362370 294.2612 5.1842000E-02 294.7433 0.3933180 295.2255 0.5044940 295.7076 0.1806490 296.1897 0.3729860 296.6718 0.8091890 297.1539 1.127525 297.6360 1.288864 298.1182 1.107536 298.6003 0.7374420 299.0824 0.5649950 299.5645 0.7660370 300.0466 1.135223 300.5287 1.412544 301.0109 1.602882 301.4930 1.736382 301.9751 1.898232 302.4572 2.006989 302.9393 1.886986 303.4214 1.381721 303.9036 0.8488390 304.3857 0.6875760 304.8678 0.8335720 305.3499 1.043953 305.8320 1.252434 306.3141 1.413101 306.7963 1.459808 307.2784 1.357056 307.7605 1.205658 308.2426 1.022720 308.7247 0.8482510 309.2068 0.7788620 309.6890 0.9051210 310.1711 1.131706 310.6532 1.411194 311.1353 1.759308 311.6174 2.039261 312.0995 2.080963 312.5817 2.007057 313.0638 2.013317 313.5459 2.285934 314.0280 2.581600 314.5101 2.748520 314.9922 2.772690 315.4744 2.757168 315.9565 2.686459 316.4386 2.626343 316.9207 2.655216 317.4028 2.897259 317.8849 3.140839 318.3671 3.333679 318.8492 3.470512 319.3313 3.493813 319.8134 3.305782 320.2955 3.035431 320.7776 2.788330 321.2598 2.446339 321.7419 2.263756 322.2240 2.434223 322.7061 2.865658 323.1882 3.090458 323.6703 2.926102 324.1525 2.618965 324.6346 2.305782 325.1167 1.925148 325.5988 1.612206 326.0809 1.427166 326.5630 1.309982 327.0452 1.100006 327.5273 0.5946240 328.0094 0.2225690 328.4915 0.1744190 328.9736 0.6482770 329.4557 0.9337120 329.9379 1.011776 330.4200 0.9107250 330.9021 0.6549640 331.3842 6.5770000E-03 331.8663 0.4985280 332.3484 0.6445240 332.8306 0.3942640 333.3127 9.7717002E-02 333.7948 0.3550640 334.2769 0.7506520 334.7590 0.8171350 335.2411 0.3840030 335.7233 3.6242999E-02 336.2054 6.7047000E-02 336.6875 4.7497001E-02 337.1696 4.1949999E-02 337.6517 0.1177520 338.1339 0.3175240 338.6160 0.4636990 339.0981 0.5623890 339.5802 0.6572570 340.0623 0.7796750 340.5444 0.8849720 341.0266 0.7990380 341.5087 0.4938390 341.9908 0.2066960 342.4729 0.1337170 342.9550 0.2796970 343.4371 0.3460460 343.9193 0.2821430 344.4014 0.1567840 344.8835 0.1294820 345.3656 0.1968080 345.8477 0.1701160 346.3298 0.1316990 346.8120 0.6160280 347.2941 0.8783530 347.7762 0.8841020 348.2583 0.8058740 348.7404 0.8363270 349.2225 0.9502680 349.7047 1.055668 350.1868 1.058445 350.6689 1.051895 351.1510 1.232189 351.6331 1.594887 352.1152 1.975071 352.5974 2.228203 353.0795 2.412643 353.5616 2.643650 354.0437 2.994377 354.5258 3.352467 355.0079 3.618477 355.4901 3.793190 355.9722 3.900768 356.4543 3.839718 356.9364 3.772533 357.4185 3.894424 357.9006 4.294304 358.3828 4.741970 358.8649 5.078907 359.3470 5.359760 359.8291 5.699139 360.3112 6.251171 360.7933 6.795776 361.2755 7.181747 361.7576 7.369175 362.2397 7.536915 362.7218 7.651733 363.2039 7.834061 363.6860 8.215084 364.1682 9.176838 364.6503 9.999367 365.1324 10.32623 365.6145 10.18083 366.0966 10.20845 366.5787 10.74521 367.0609 11.34845 367.5430 11.74010 368.0251 11.41858 368.5072 11.46366 368.9893 12.12694 369.4714 13.23175 369.9536 14.19882 370.4357 14.92559 370.9178 15.62195 371.3999 16.36275 371.8820 17.14695 372.3641 18.00272 372.8463 19.03045 373.3284 20.05040 373.8105 20.75533 374.2926 20.98265 374.7747 21.26403 375.2568 21.76529 375.7390 22.49001 376.2211 23.20312 376.7032 23.87594 377.1853 24.60538 377.6674 25.55033 378.1495 26.74759 378.6317 27.82059 379.1138 28.66593 379.5959 29.36531 380.0780 30.20921 380.5601 31.21138 381.0422 32.23671 381.5244 33.12469 382.0065 33.92906 382.4886 34.96154 382.9707 36.32230 383.4528 37.73548 383.9349 38.72929 384.4171 39.40155 384.8992 40.24517 385.3813 41.69920 385.8634 43.41809 386.3455 44.82676 386.8276 45.91875 387.3098 46.94476 387.7919 48.01445 388.2740 49.18793 388.7561 50.56339 389.2382 52.14854 389.7203 53.94152 390.2025 56.11478 390.6846 58.58319 391.1667 60.89514 391.6488 62.54315 392.1309 64.03485 392.6130 65.80247 393.0952 67.94695 393.5773 70.23861 394.0594 72.54884 394.5415 74.94951 395.0236 77.54177 395.5057 80.42918 395.9879 83.43340 396.4700 86.43810 396.9521 89.39270 397.4342 92.65816 397.9163 96.41133 398.3984 100.4418 398.8806 104.5680 399.3627 108.6478 399.8448 113.0013 400.3269 117.5887 400.8090 122.4439 401.2911 127.7248 401.7733 133.5441 402.2554 139.7208 402.7375 146.0894 403.2196 152.3534 403.7017 159.5934 404.1838 167.8923 404.6660 177.0934 405.1481 186.6856 405.6302 196.6671 406.1123 207.2137 406.5944 218.5141 407.0765 230.5849 407.5587 242.5005 408.0408 254.2204 408.5229 266.1619 409.0050 279.0516 409.4871 292.7534 409.9692 305.9046 410.4514 317.9561 410.9335 329.6897 411.4156 342.7181 411.8977 356.8896 412.3798 371.8456 412.8619 387.1993 413.3441 402.9878 413.8262 419.3871 414.3083 436.4171 414.7904 454.3261 415.2725 473.6657 415.7546 494.1594 416.2368 515.7336 416.7189 538.8372 417.2010 562.3445 417.6831 586.0551 418.1652 609.6842 418.6473 632.3860 419.1295 654.0162 419.6116 674.1498 420.0937 692.2386 420.5758 709.9774 421.0579 723.3306 421.5400 732.3004 422.0222 736.1641 422.5043 733.3945 422.9864 723.3050 423.4685 706.8448 423.9506 683.9490 424.4327 654.1450 424.9149 619.7104 425.3970 578.6649 425.8791 534.4016 426.3612 489.4161 426.8433 441.9442 427.3254 396.9726 427.8076 355.0683 428.2897 315.9859 428.7718 280.5355 429.2539 249.3210 429.7360 221.3249 430.2181 196.5059 430.7003 175.0072 431.1824 155.7874 431.6645 138.9422 432.1466 124.1749 432.6287 111.5366 433.1108 101.1533 433.5930 91.81554 434.0751 83.08200 434.5572 75.05798 435.0393 68.21228 435.5214 62.58160 436.0035 57.60350 436.4857 52.83633 436.9678 48.41967 437.4499 44.61951 437.9320 41.61970 438.4141 39.01161 438.8962 36.39357 439.3784 33.80505 439.8605 31.36243 440.3426 29.12321 440.8247 27.06139 441.3068 25.09753 441.7889 23.23634 442.2711 21.60193 442.7532 20.46866 443.2353 19.51247 443.7174 18.39515 444.1995 16.62675 444.6816 15.08861 445.1638 14.14824 445.6459 13.68944 446.1280 13.11532 446.6101 12.13781 447.0922 11.17724 447.5743 10.42544 448.0565 10.02631 448.5386 9.525528 449.0207 8.858807 449.5028 8.134052 449.9849 7.495956 450.4670 6.935020 450.9492 6.473721 451.4313 6.134464 451.9134 5.915455 452.3955 5.783516 452.8776 5.773327 453.3597 5.688915 453.8419 5.334820 454.3240 4.743301 454.8061 4.331440 455.2882 4.171028 455.7703 4.109737 456.2524 3.943848 456.7346 3.692333 457.2167 3.464340 457.6988 3.269630 458.1809 3.123699 458.6630 3.108532 459.1451 3.211544 459.6273 3.238255 460.1094 2.894749 460.5915 2.454521 461.0736 2.307793 461.5557 2.669483 462.0378 3.020985 462.5200 2.986458 463.0021 2.699768 463.4842 2.424904 463.9663 2.270283 464.4484 2.158470 464.9305 2.078442 465.4127 2.039871 465.8948 1.998573 466.3769 1.902725 466.8590 1.790672 467.3411 1.692707 467.8232 1.579937 468.3054 1.541668 468.7875 1.608170 469.2696 1.745827 469.7517 1.887512 470.2338 2.072624 470.7159 2.193501 471.1981 2.196548 471.6802 2.072651 472.1623 1.958717 472.6444 1.864796 473.1265 1.778786 473.6086 1.676083 474.0908 1.555614 474.5729 1.474236 475.0550 1.444130 475.5371 1.432899 476.0192 1.418095 476.5013 1.403618 476.9835 1.376774 477.4656 1.321026 477.9477 1.251957 478.4298 1.189285 478.9119 1.122818 479.3940 1.002583 479.8762 0.7561490 480.3583 0.4825670 480.8404 0.3093990 481.3225 0.3109740 481.8046 0.3568040 482.2867 0.3733220 482.7689 0.3811990 483.2510 0.4378430 483.7331 0.7248310 484.2152 0.9278640 484.6973 0.8527340 485.1794 0.4034610 485.6616 0.1076200 486.1437 0.1124820 486.6258 0.2263260 487.1079 0.3146020 487.5900 0.4374500 488.0721 0.4183220 488.5543 0.1660560 489.0364 0.2165720 489.5185 0.4098780 490.0006 0.3608400 490.4827 0.2824130 490.9648 0.2740710 491.4470 0.3337500 491.9291 0.3335630 492.4112 0.2635820 492.8933 0.1733380 493.3754 9.7483002E-02 493.8575 4.0656999E-02 494.3397 2.6796000E-02 494.8218 6.7442000E-02 495.3039 0.1365390 495.7860 0.2134280 496.2681 0.2917900 496.7502 0.3492390 497.2324 0.3664300 497.7145 0.3624760 498.1966 0.3396760 498.6787 0.2999020 499.1608 0.3001710 499.6429 0.4219150 500.1251 0.5718060 500.6072 0.6734700 501.0893 0.7103630 501.5714 0.6943300 502.0535 0.5719070 502.5356 0.3995690 503.0178 0.2948060 503.4999 0.4307310 503.9820 0.5070550 504.4641 0.4190560 504.9462 0.1496580 505.4283 5.0905000E-02 505.9105 0.1159970 506.3926 0.1402230 506.8747 0.2102170 507.3568 0.3476300 507.8389 0.3791160 508.3210 0.2720510 508.8032 8.3728999E-02 509.2853 0.1422500 509.7674 0.3963130 510.2495 0.5061000 510.7316 0.2952610 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