#\#CIF_2.0 #------------------------------------------------------------------------------ #$Date: 2018-05-24 15:48:09 +0300 (Thu, 24 May 2018) $ #$Revision: 783 $ #$URL: svn://172.16.1.111/rod/cif/1/00/02/1000280.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_1000280 loop_ _publ_author_name 'Effenberger, H.' _publ_section_title ; Die kristallstruktur des minerals paralstonite, BaCa(CO3)2 Locality: Cave-in-Rock District, Illinois, USA ; _journal_name_full 'Neues Jahrbuch fur Mineralogie, Monatshefte' _journal_page_first 353 _journal_page_last 363 _journal_volume 1980 _journal_year 1980 _chemical_compound_source R090049 _chemical_formula_sum 'C2 Ba Ca O6' _chemical_name_mineral Paralstonite _space_group_IT_number 150 _symmetry_space_group_name_Hall 'P 3 2"' _symmetry_space_group_name_H-M 'P 3 2 1' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 8.692 _cell_length_b 8.692 _cell_length_c 6.148 _cell_volume 402.257 _exptl_crystal_density_diffrn 3.683 _cod_original_formula_sum 'Ba Ca C2 O6' _cod_database_code 9009294 _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 R090049.rod _rod_data_source.block 3500000 _rod_database.code 1000280 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 9009294 COD http://www.crystallography.net/cod/9009294.html ; XRD analysis data was done. ; loop_ _raman_spectrum.raman_shift _raman_spectrum.intensity 122.5655 0.0000000E+00 123.0476 12.75464 123.5298 6.871094 124.0119 2.589355 124.4940 17.95862 124.9761 48.41919 125.4582 86.07629 125.9404 126.9398 126.4225 164.9735 126.9046 193.8994 127.3867 218.0310 127.8688 243.1602 128.3509 268.4022 128.8331 297.2836 129.3152 331.6576 129.7973 372.2189 130.2794 421.8103 130.7615 479.9948 131.2436 547.7440 131.7258 628.6573 132.2079 723.5623 132.6900 828.9679 133.1721 940.7222 133.6542 1058.231 134.1364 1181.280 134.6185 1311.590 135.1006 1449.593 135.5827 1589.818 136.0648 1732.806 136.5469 1878.125 137.0291 2026.799 137.5112 2179.276 137.9933 2328.720 138.4754 2474.506 138.9575 2616.636 139.4396 2747.400 139.9218 2866.509 140.4039 2972.888 140.8860 3058.550 141.3681 3121.824 141.8502 3165.988 142.3323 3190.904 142.8145 3193.178 143.2966 3185.703 143.7787 3168.079 144.2608 3140.333 144.7429 3114.145 145.2250 3089.317 145.7072 3065.896 146.1893 3044.046 146.6714 3025.635 147.1535 3006.629 147.6356 2988.412 148.1178 2972.776 148.5999 2946.848 149.0820 2917.816 149.5641 2875.078 150.0462 2806.344 150.5283 2695.026 151.0105 2575.208 151.4926 2413.280 151.9747 2244.550 152.4568 2085.198 152.9389 1934.164 153.4210 1793.947 153.9032 1665.556 154.3853 1548.151 154.8674 1445.237 155.3495 1358.593 155.8316 1288.750 156.3137 1230.221 156.7959 1182.999 157.2780 1145.886 157.7601 1117.002 158.2422 1097.064 158.7243 1083.621 159.2065 1075.128 159.6886 1071.039 160.1707 1072.014 160.6528 1078.889 161.1349 1090.884 161.6170 1106.104 162.0992 1125.612 162.5813 1146.990 163.0634 1168.655 163.5455 1190.041 164.0276 1211.915 164.5097 1235.885 164.9919 1261.065 165.4740 1283.981 165.9561 1301.558 166.4382 1316.751 166.9203 1332.402 167.4024 1349.883 167.8846 1367.472 168.3667 1384.207 168.8488 1400.193 169.3309 1416.051 169.8130 1438.927 170.2952 1462.685 170.7773 1477.462 171.2594 1480.630 171.7415 1472.934 172.2236 1453.820 172.7057 1422.881 173.1879 1381.465 173.6700 1324.053 174.1521 1255.594 174.6342 1184.745 175.1163 1110.243 175.5984 1035.010 176.0806 962.0333 176.5627 891.7949 177.0448 829.1764 177.5269 779.0615 178.0090 739.3828 178.4911 703.7720 178.9733 669.7959 179.4554 638.6660 179.9375 612.0063 180.4196 585.3733 180.9017 562.5415 181.3838 544.3289 181.8660 529.8556 182.3481 514.6936 182.8302 496.5791 183.3123 476.4962 183.7944 456.5098 184.2766 436.3608 184.7587 416.9319 185.2408 399.1805 185.7229 383.0520 186.2050 367.0854 186.6871 348.8707 187.1693 329.8373 187.6514 316.9719 188.1335 310.8444 188.6156 308.7772 189.0977 307.2646 189.5798 306.3075 190.0620 306.1331 190.5441 306.7310 191.0262 308.0981 191.5083 310.4987 191.9904 314.0493 192.4725 318.2452 192.9547 322.9832 193.4368 328.3474 193.9189 331.9232 194.4010 332.3795 194.8831 329.8060 195.3652 325.7511 195.8474 321.0234 196.3295 313.7947 196.8116 299.7731 197.2937 278.6633 197.7758 254.5869 198.2579 229.5946 198.7401 203.6613 199.2222 177.0878 199.7043 149.6906 200.1864 122.7097 200.6685 98.39978 201.1507 76.93823 201.6328 57.92395 202.1149 40.65955 202.5970 24.88098 203.0791 13.54663 203.5612 7.466187 204.0434 5.505615 204.5255 5.177246 205.0076 6.562500 205.4897 9.394775 205.9718 13.41626 206.4539 18.49060 206.9361 24.99255 207.4182 33.45203 207.9003 43.37756 208.3824 53.12036 208.8645 62.80530 209.3466 71.55774 209.8288 79.34131 210.3109 86.69434 210.7930 91.20679 211.2751 92.31934 211.7572 90.39233 212.2393 86.61023 212.7215 80.90601 213.2036 73.88843 213.6857 65.82446 214.1678 56.49512 214.6499 46.64709 215.1320 36.35669 215.6142 25.45581 216.0963 13.25574 216.5784 1.102783 217.0605 14.90503 217.5426 26.38684 218.0247 34.90613 218.5069 42.52795 218.9890 49.33740 219.4711 55.36584 219.9532 61.07166 220.4353 66.98938 220.9175 71.84888 221.3996 74.74524 221.8817 74.73560 222.3638 75.15723 222.8459 76.86609 223.3280 79.32605 223.8102 79.29553 224.2923 76.07788 224.7744 71.59473 225.2565 67.15698 225.7386 63.45459 226.2207 58.14709 226.7029 50.77368 227.1850 41.59668 227.6671 32.13025 228.1492 22.54688 228.6313 12.46802 229.1134 1.592651 229.5956 10.66174 230.0777 22.45581 230.5598 33.14966 231.0419 43.24463 231.5240 55.42358 232.0062 70.45386 232.4883 86.56372 232.9704 102.8939 233.4525 119.9421 233.9346 136.0742 234.4167 150.7018 234.8989 164.2206 235.3810 178.3420 235.8631 192.8850 236.3452 208.4359 236.8273 225.6000 237.3094 245.1749 237.7916 264.5276 238.2737 283.7448 238.7558 302.7013 239.2379 321.0721 239.7200 338.0981 240.2021 355.5402 240.6843 374.7357 241.1664 397.2738 241.6485 418.0854 242.1306 436.7471 242.6127 453.6058 243.0948 469.3561 243.5770 483.8926 244.0591 497.5806 244.5412 510.9620 245.0233 526.2667 245.5054 536.5515 245.9876 541.0814 246.4697 540.5548 246.9518 537.1959 247.4339 531.6104 247.9160 522.2441 248.3981 508.3130 248.8803 488.7311 249.3624 466.8048 249.8445 441.9353 250.3266 414.8899 250.8087 387.6710 251.2908 360.7874 251.7730 333.2533 252.2551 304.6206 252.7372 273.2397 253.2193 244.3865 253.7014 218.8478 254.1835 195.7260 254.6657 173.1060 255.1478 149.9885 255.6299 129.0812 256.1120 111.4541 256.5941 98.06299 257.0763 85.31262 257.5584 72.60681 258.0405 60.75830 258.5226 51.77649 259.0047 46.42261 259.4868 42.15649 259.9690 37.98145 260.4511 33.58667 260.9332 30.80640 261.4153 30.03296 261.8974 30.45483 262.3795 30.62463 262.8617 30.02417 263.3438 30.39062 263.8259 32.72107 264.3080 37.50012 264.7901 40.49597 265.2722 40.80957 265.7544 40.39575 266.2365 42.38000 266.7186 47.66797 267.2007 52.53088 267.6828 55.40247 268.1649 56.08801 268.6471 58.72443 269.1292 63.92645 269.6113 70.13403 270.0934 75.31366 270.5755 79.13428 271.0576 83.34277 271.5398 88.48047 272.0219 94.54932 272.5040 100.7263 272.9861 107.1481 273.4682 113.2800 273.9503 118.2188 274.4325 121.4061 274.9146 125.1853 275.3967 130.5681 275.8788 137.3091 276.3610 142.4209 276.8431 145.7657 277.3252 147.9404 277.8073 149.3578 278.2894 150.0100 278.7715 149.9021 279.2537 148.8704 279.7358 147.4798 280.2179 147.8597 280.7000 150.4507 281.1821 152.2288 281.6642 150.4875 282.1464 145.4244 282.6285 140.9382 283.1106 137.6511 283.5927 135.3489 284.0748 133.6656 284.5569 132.6957 285.0391 132.5686 285.5212 133.7333 286.0033 136.0444 286.4854 137.9327 286.9675 139.3464 287.4496 140.1586 287.9318 139.1835 288.4139 136.0518 288.8960 133.4702 289.3781 133.6525 289.8602 135.9791 290.3423 137.1885 290.8245 136.8732 291.3066 135.7671 291.7887 135.4423 292.2708 135.7283 292.7529 134.8156 293.2350 130.2404 293.7172 123.5515 294.1993 120.0568 294.6814 120.3342 295.1635 122.0693 295.6456 122.7319 296.1277 122.4594 296.6099 121.8257 297.0920 120.6592 297.5741 119.4153 298.0562 119.2248 298.5383 120.1803 299.0204 121.3054 299.5026 122.0920 299.9847 122.3456 300.4668 121.4570 300.9489 117.6956 301.4311 113.4678 301.9132 112.7081 302.3953 115.2960 302.8774 118.4520 303.3595 120.3820 303.8416 121.2905 304.3238 121.4534 304.8059 120.3013 305.2880 119.1049 305.7701 119.1810 306.2522 120.4388 306.7343 122.3325 307.2165 124.6776 307.6986 127.4288 308.1807 130.4660 308.6628 133.9996 309.1449 137.4302 309.6270 140.5172 310.1092 143.2128 310.5913 145.2748 311.0734 145.7927 311.5555 146.0121 312.0376 147.2734 312.5197 150.4411 313.0019 152.9655 313.4840 153.0303 313.9661 151.4437 314.4482 149.8679 314.9303 148.9585 315.4124 148.0538 315.8946 146.9287 316.3767 145.6796 316.8588 143.7375 317.3409 140.7384 317.8230 136.9528 318.3051 132.7340 318.7873 128.0999 319.2694 123.3160 319.7515 118.5589 320.2336 113.8231 320.7157 108.7470 321.1978 103.0448 321.6800 97.26050 322.1621 91.91510 322.6442 87.40387 323.1263 82.72864 323.6084 77.26184 324.0905 71.21008 324.5727 66.33337 325.0548 63.69073 325.5369 61.68799 326.0190 59.34839 326.5012 56.87994 326.9833 54.00250 327.4654 50.29608 327.9475 46.04156 328.4296 42.52924 328.9117 40.02295 329.3939 38.01135 329.8760 36.36865 330.3581 35.52472 330.8402 34.17761 331.3223 31.92072 331.8044 29.17511 332.2866 26.88055 332.7687 25.38403 333.2508 23.84125 333.7329 21.72955 334.2150 18.63855 334.6971 17.02448 335.1793 18.00092 335.6614 19.36487 336.1435 17.89990 336.6256 12.19653 337.1077 7.369080 337.5898 4.430176 338.0720 3.386841 338.5541 5.876770 339.0362 13.70044 339.5183 21.15594 340.0004 22.26947 340.4825 16.08276 340.9647 10.44611 341.4468 6.460205 341.9289 4.054138 342.4110 3.524353 342.8931 5.201660 343.3752 6.548950 343.8574 5.005859 344.3395 0.8267820 344.8216 1.235107 345.3037 0.3763430 345.7858 2.055725 346.2679 4.057373 346.7501 5.628723 347.2322 6.687561 347.7143 7.422119 348.1964 7.624573 348.6785 6.291687 349.1607 3.132996 349.6428 0.1479490 350.1249 1.672791 350.6070 1.761108 351.0891 1.435486 351.5713 0.9018550 352.0534 0.2817380 352.5355 0.3585210 353.0176 1.005920 353.4997 1.382751 353.9818 0.9739380 354.4640 0.2236940 354.9461 0.1569210 355.4282 0.3044430 355.9103 0.8773190 356.3924 0.8646850 356.8745 0.3939820 357.3567 3.9000999E-02 357.8388 0.1172490 358.3209 5.3833000E-02 358.8030 1.5747000E-02 359.2851 0.1525270 359.7672 6.0364000E-02 360.2494 0.8447880 360.7315 2.058228 361.2136 2.640747 361.6957 2.116943 362.1778 0.9920650 362.6599 1.058655 363.1421 4.364197 363.6242 5.963318 364.1063 3.248169 364.5884 0.9399410 365.0705 3.675781 365.5526 3.505249 366.0348 2.753174 366.5169 1.726440 366.9990 0.4669190 367.4811 0.6430660 367.9632 1.268982 368.4453 1.937012 368.9275 2.966614 369.4096 5.538879 369.8917 6.829712 370.3738 6.123230 370.8559 4.125977 371.3380 2.778198 371.8202 2.076355 372.3023 2.034790 372.7844 2.989136 373.2665 5.601318 373.7487 6.383972 374.2308 4.552979 374.7129 1.699280 375.1950 3.1189000E-02 375.6771 0.3974000 376.1592 0.5798950 376.6414 0.9761350 377.1235 1.475159 377.6056 1.061890 378.0877 0.4384160 378.5698 1.967407 379.0519 2.562195 379.5341 2.233032 380.0162 2.162231 380.4983 2.690491 380.9804 3.374451 381.4625 2.750061 381.9446 0.8442380 382.4268 0.7231450 382.9089 0.5856930 383.3910 0.7034910 383.8731 1.318848 384.3552 1.044922 384.8373 0.4120480 385.3195 0.2954100 385.8016 0.9121090 386.2837 0.9418330 386.7658 0.3930050 387.2479 2.159119 387.7300 3.160339 388.2122 3.410095 388.6943 3.437195 389.1764 3.724365 389.6585 3.980347 390.1406 3.767822 390.6227 2.503967 391.1049 1.399780 391.5870 1.286499 392.0691 1.976807 392.5512 2.943909 393.0333 4.500671 393.5154 5.909912 393.9976 6.626404 394.4797 6.363464 394.9618 5.889771 395.4439 5.002869 395.9260 4.226379 396.4081 4.269409 396.8903 6.519531 397.3724 8.458801 397.8545 9.233398 398.3366 8.742737 398.8188 8.197754 399.3009 7.763428 399.7830 7.263550 400.2651 6.571533 400.7472 5.076904 401.2293 4.386414 401.7115 4.858459 402.1936 6.077271 402.6757 6.878845 403.1578 7.116943 403.6399 7.414978 404.1220 8.130310 404.6042 9.453918 405.0863 9.974304 405.5684 9.482483 406.0505 8.489868 406.5326 7.439880 407.0147 6.218018 407.4969 5.764648 407.9790 6.801453 408.4611 8.747314 408.9432 8.688049 409.4253 6.468872 409.9074 4.380493 410.3896 4.391113 410.8717 6.082397 411.3538 7.742493 411.8359 9.100281 412.3180 10.23700 412.8001 11.42261 413.2823 12.49561 413.7644 12.75580 414.2465 11.10767 414.7286 8.751709 415.2107 7.282837 415.6928 6.802124 416.1750 6.641235 416.6571 6.291321 417.1392 6.017883 417.6213 6.097168 418.1034 7.157715 418.5855 7.885498 419.0677 7.354370 419.5498 5.880798 420.0319 4.453003 420.5140 2.735962 420.9961 1.696838 421.4782 2.243652 421.9604 5.507263 422.4425 7.696838 422.9246 6.977051 423.4067 4.921753 423.8889 3.668579 424.3710 4.438599 424.8531 5.086426 425.3352 4.951416 425.8173 4.013916 426.2994 3.707764 426.7816 4.434937 427.2637 5.392578 427.7458 6.110840 428.2279 6.696045 428.7100 6.756470 429.1921 6.016724 429.6743 4.853760 430.1564 4.380493 430.6385 4.941040 431.1206 4.999878 431.6027 3.388550 432.0848 0.2301030 432.5670 0.5808110 433.0491 1.476929 433.5312 3.765015 434.0133 2.928589 434.4954 0.5024410 434.9775 2.883789 435.4597 3.026978 435.9418 1.957031 436.4239 1.597534 436.9060 1.789063 437.3881 1.466797 437.8702 0.8262940 438.3524 3.767700 438.8345 5.268799 439.3166 4.925171 439.7987 4.290283 440.2808 4.567261 440.7629 5.371338 441.2451 6.077148 441.7272 6.391846 442.2093 6.545166 442.6914 6.900269 443.1735 7.323486 443.6556 6.966675 444.1378 4.435791 444.6199 1.815063 445.1020 0.4410400 445.5841 1.008911 446.0662 1.862427 446.5483 3.275513 447.0305 4.767334 447.5126 5.502686 447.9947 4.412842 448.4768 3.875488 448.9590 4.965210 449.4411 7.748535 449.9232 8.099487 450.4053 4.360596 450.8874 0.5622560 451.3695 2.4536001E-02 451.8517 3.670898 452.3338 6.457275 452.8159 7.972046 453.2980 8.325195 453.7801 7.119019 454.2622 4.208740 454.7444 2.104004 455.2265 2.193359 455.7086 4.046143 456.1907 6.303589 456.6728 9.105591 457.1549 10.93152 457.6371 9.609131 458.1192 6.291382 458.6013 3.747925 459.0834 2.778076 459.5655 2.645630 460.0476 2.734009 460.5298 3.029175 461.0119 3.478394 461.4940 4.591797 461.9761 5.509644 462.4582 5.429199 462.9403 4.227905 463.4225 2.951416 463.9046 1.908203 464.3867 1.192993 464.8688 0.9067380 465.3509 1.463745 465.8330 1.585449 466.3152 0.8359380 466.7973 0.4528810 467.2794 1.393921 467.7615 2.223389 468.2436 2.405640 468.7257 1.488403 469.2079 0.9594730 469.6900 2.241455 470.1721 1.570557 470.6542 0.5698240 471.1363 1.231201 471.6184 4.251709 472.1006 6.131226 472.5827 6.103882 473.0648 4.641602 473.5469 2.879761 474.0291 0.7530520 474.5112 0.8615720 474.9933 1.306885 475.4754 0.7818600 475.9575 1.8798999E-02 476.4396 1.023438 476.9218 1.925781 477.4039 2.893066 477.8860 3.643677 478.3681 3.375244 478.8502 0.9687500 479.3323 1.514648 479.8145 2.140381 480.2966 1.142334 480.7787 0.6085210 481.2608 3.644531 481.7429 6.583008 482.2250 8.545776 482.7072 9.429443 483.1893 9.325439 483.6714 7.526367 484.1535 5.081177 484.6356 3.057007 485.1177 1.570679 485.5999 0.5850830 486.0820 0.1031490 486.5641 0.1365970 487.0462 0.8304440 487.5283 2.914917 488.0104 4.709595 488.4926 5.401978 488.9747 4.698242 489.4568 4.995361 489.9389 6.858887 490.4210 8.674194 490.9031 8.296387 491.3853 5.516479 491.8674 3.533691 492.3495 3.134521 492.8316 3.615967 493.3137 3.654907 493.7958 3.331787 494.2780 3.133423 494.7601 3.113281 495.2422 3.468628 495.7243 4.887085 496.2064 7.409180 496.6885 9.648193 497.1707 10.42126 497.6528 10.29333 498.1349 10.06641 498.6170 10.22205 499.0992 9.959595 499.5813 8.234619 500.0634 5.734131 500.5455 4.135864 501.0276 4.425903 501.5097 5.333008 501.9919 6.724487 502.4740 8.813965 502.9561 9.657593 503.4382 7.702026 503.9203 5.484253 504.4024 4.808716 504.8846 6.698975 505.3667 8.047363 505.8488 8.638672 506.3309 8.610840 506.8130 8.003052 507.2951 6.523438 507.7773 5.863647 508.2594 7.384888 508.7415 10.36255 509.2236 10.12073 509.7057 6.448853 510.1878 2.615967 510.6700 1.403076 511.1521 2.188721 511.6342 3.232300 512.1163 4.351929 512.5984 5.318481 513.0806 5.608154 513.5627 5.568970 514.0448 5.934937 514.5269 8.223633 515.0090 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