S48 Michel R, Kappes M, Adelmann P, Roth G Angewandte Chemie 106 (1994) 1742-1746 Preparation and Crystal Structure of C76(S8)6: A First Step towards the Crystallography of Higher Fullerenes _cod_database_code 1001668 _database_code_amcsd 0011993 CELL PARAMETERS: 10.4100 20.5000 19.4800 90.000 98.800 90.000 SPACE GROUP: Cm X-RAY WAVELENGTH: 1.541838 Cell Volume: 4108.193 Density (g/cm3): 1.988 MAX. ABS. INTENSITY / VOLUME**2: 2.006616029 RIR: 0.329 RIR based on corundum from Acta Crystallographica A38 (1982) 733-739 2-THETA INTENSITY D-SPACING H K L Multiplicity 4.59 31.61 19.2507 0 0 1 1 8.63 3.93 10.2500 0 2 0 2 9.62 1.11 9.1947 1 1 0 2 10.08 4.21 8.7767 -1 1 1 2 11.22 14.41 7.8880 1 1 1 2 12.37 2.34 7.1553 -1 1 2 2 12.62 2.89 7.0166 0 2 2 2 15.57 1.22 5.6920 1 3 0 2 15.72 4.27 5.6362 -1 1 3 2 15.86 2.14 5.5886 -1 3 1 2 16.30 21.28 5.4390 0 2 3 2 16.61 40.97 5.3370 1 3 1 2 17.15 1.65 5.1706 -2 0 1 1 17.24 4.01 5.1437 2 0 0 1 17.30 13.32 5.1250 0 4 0 2 17.42 78.65 5.0919 -1 3 2 2 17.91 50.48 4.9538 1 1 3 2 17.91 5.09 4.9525 0 4 1 2 18.27 68.17 4.8559 -2 0 2 1 18.44 32.71 4.8127 0 0 4 1 18.52 11.83 4.7900 2 0 1 1 18.77 5.79 4.7273 1 3 2 2 19.23 23.15 4.6165 -2 2 1 2 19.31 48.13 4.5973 2 2 0 2 19.62 55.81 4.5257 -1 1 4 2 19.62 1.23 4.5237 0 4 2 2 19.96 21.33 4.4493 -1 3 3 2 20.24 21.70 4.3883 -2 2 2 2 20.39 10.18 4.3564 0 2 4 2 20.41 21.94 4.3515 -2 0 3 1 20.47 8.51 4.3395 2 2 1 2 20.79 11.94 4.2730 2 0 2 1 21.73 35.81 4.0898 1 3 3 2 21.99 4.75 4.0428 1 1 4 2 22.19 41.67 4.0055 -2 2 3 2 22.20 1.31 4.0045 0 4 3 2 22.54 20.99 3.9440 2 2 2 2 23.10 47.43 3.8501 0 0 5 1 23.17 2.92 3.8388 -1 3 4 2 23.30 3.14 3.8177 -2 0 4 1 23.36 1.81 3.8087 1 5 0 2 23.55 8.68 3.7772 -1 5 1 2 23.77 12.67 3.7437 2 0 3 1 23.80 23.84 3.7381 -1 1 5 2 24.07 1.38 3.6966 1 5 1 2 24.46 21.71 3.6399 -2 4 1 2 24.52 100.00 3.6305 2 4 0 2 24.65 6.92 3.6122 -1 5 2 2 24.70 1.18 3.6043 0 2 5 2 24.89 1.89 3.5776 -2 2 4 2 25.22 22.98 3.5307 1 3 4 2 25.27 7.92 3.5249 -2 4 2 2 25.33 7.09 3.5165 2 2 3 2 25.39 5.10 3.5083 0 4 4 2 25.45 10.09 3.4995 2 4 1 2 25.64 1.81 3.4748 1 5 2 2 26.05 9.06 3.4203 -3 1 1 2 26.08 24.09 3.4167 0 6 0 2 26.29 3.67 3.3901 1 1 5 2 26.35 1.78 3.3822 3 1 0 2 26.50 46.19 3.3641 0 6 1 2 26.53 5.28 3.3598 -1 5 3 2 26.58 21.58 3.3531 -3 1 2 2 26.72 3.07 3.3369 -2 0 5 1 26.84 22.99 3.3223 -1 3 5 2 26.88 74.12 3.3171 -2 4 3 2 27.17 9.93 3.2819 2 4 2 2 27.24 36.46 3.2733 2 0 4 1 27.46 1.31 3.2486 3 1 1 2 27.71 7.58 3.2198 0 6 2 2 27.81 14.17 3.2084 0 0 6 1 27.90 32.52 3.1976 -3 1 3 2 27.91 62.15 3.1967 1 5 3 2 28.12 27.82 3.1730 -2 2 5 2 28.18 12.32 3.1670 -1 1 6 2 28.63 4.28 3.1182 2 2 4 2 28.86 7.44 3.0931 -3 3 1 2 29.06 37.95 3.0725 -1 5 4 2 29.08 12.90 3.0708 1 3 5 2 29.14 2.63 3.0649 3 3 0 2 29.17 7.46 3.0619 0 2 6 2 29.17 3.20 3.0616 -2 4 4 2 29.28 27.10 3.0502 3 1 2 2 29.35 5.06 3.0432 -3 3 2 2 29.55 2.92 3.0230 2 4 3 2 29.62 7.91 3.0158 0 6 3 2 29.91 2.95 2.9873 -3 1 4 2 30.15 5.31 2.9645 3 3 1 2 30.50 13.01 2.9311 -2 0 6 1 30.74 3.33 2.9081 1 1 6 2 30.75 4.94 2.9075 1 5 4 2 30.81 3.82 2.9021 -1 3 6 2 31.43 3.10 2.8460 2 6 0 2 31.71 3.08 2.8215 3 1 3 2 31.77 1.28 2.8167 1 7 0 2 31.83 1.36 2.8114 3 3 2 2 32.01 4.26 2.7964 -2 4 5 2 32.11 8.57 2.7878 -1 5 5 2 32.13 1.12 2.7860 0 6 4 2 32.31 1.06 2.7711 2 2 5 2 32.46 7.46 2.7587 2 4 4 2 32.49 2.11 2.7555 -3 1 5 2 32.56 5.70 2.7501 0 0 7 1 32.69 8.11 2.7396 -1 1 7 2 32.75 3.59 2.7343 -1 7 2 2 33.19 1.02 2.6990 1 3 6 2 33.58 5.70 2.6685 2 6 2 2 34.04 9.26 2.6341 1 5 5 2 34.08 1.16 2.6304 3 5 0 2 34.10 2.05 2.6293 3 3 3 2 34.23 3.15 2.6198 -1 7 3 2 34.47 1.55 2.6020 -4 0 1 1 34.55 3.46 2.5960 -2 0 7 1 34.64 2.44 2.5895 3 1 4 2 34.70 1.81 2.5853 -4 0 2 1 34.89 4.44 2.5719 4 0 0 1 34.97 3.09 2.5661 3 5 1 2 35.01 1.28 2.5627 -1 3 7 2 35.12 2.83 2.5555 0 6 5 2 35.27 6.20 2.5443 -2 4 6 2 35.33 1.88 2.5407 -3 5 3 2 35.33 9.61 2.5403 1 7 3 2 35.34 5.43 2.5401 0 8 1 2 35.55 2.11 2.5253 -1 5 6 2 35.56 6.39 2.5243 -4 0 3 1 35.57 1.80 2.5237 2 6 3 2 35.68 3.06 2.5165 -2 2 7 2 35.78 2.47 2.5096 2 4 5 2 35.93 18.79 2.4995 4 0 1 1 36.00 2.03 2.4945 4 2 0 2 36.27 1.53 2.4769 2 2 6 2 36.27 1.27 2.4766 -1 7 4 2 36.28 1.00 2.4762 0 8 2 2 36.45 3.87 2.4649 3 5 2 2 36.66 2.83 2.4511 -4 2 3 2 36.97 1.72 2.4313 -3 5 4 2 37.03 3.93 2.4279 -4 0 4 1 37.10 1.46 2.4233 0 4 7 2 37.31 3.67 2.4100 -1 1 8 2 37.37 3.56 2.4063 0 0 8 1 37.51 2.84 2.3980 1 3 7 2 37.55 2.10 2.3950 4 0 2 1 37.67 2.73 2.3881 1 5 6 2 37.67 2.25 2.3877 1 7 4 2 37.68 2.34 2.3873 -2 6 5 2 37.72 2.63 2.3851 -3 3 6 2 37.80 1.27 2.3798 0 8 3 2 38.07 6.22 2.3636 2 6 4 2 38.48 2.93 2.3394 3 5 3 2 38.49 9.39 2.3389 0 6 6 2 38.61 1.46 2.3322 4 2 2 2 38.81 1.42 2.3201 -4 4 1 2 38.89 2.56 2.3158 -2 4 7 2 38.97 1.23 2.3113 -3 1 7 2 39.02 3.15 2.3082 -4 4 2 2 39.03 1.93 2.3079 -4 0 5 1 39.14 2.45 2.3013 -3 5 5 2 39.19 1.30 2.2987 4 4 0 2 39.24 2.38 2.2960 -2 8 1 2 39.31 5.08 2.2921 -1 5 7 2 39.45 2.84 2.2843 2 0 7 1 39.81 1.08 2.2645 -4 4 3 2 39.86 2.37 2.2619 0 8 4 2 40.03 1.07 2.2525 3 3 5 2 40.14 1.47 2.2466 4 4 1 2 40.30 4.05 2.2377 -3 7 1 2 40.46 1.14 2.2296 2 2 7 2 40.51 1.25 2.2270 3 7 0 2 40.67 3.70 2.2186 -3 7 2 2 40.70 1.50 2.2166 4 2 3 2 41.00 1.29 2.2013 2 6 5 2 41.01 2.87 2.2009 1 9 1 2 41.07 1.10 2.1976 2 8 2 2 41.27 2.29 2.1875 3 7 1 2 41.50 1.06 2.1757 -4 0 6 1 41.58 1.60 2.1720 1 5 7 2 41.58 3.20 2.1718 -3 7 3 2 41.62 1.47 2.1700 3 1 6 2 42.18 3.31 2.1423 0 6 7 2 42.30 1.91 2.1365 4 0 4 1 42.57 1.68 2.1238 3 7 2 2 42.70 1.51 2.1174 -3 1 8 2 42.98 2.60 2.1044 -4 4 5 2 43.60 5.05 2.0758 4 4 3 2 43.79 3.10 2.0675 -5 1 2 2 43.80 2.06 2.0670 -2 6 7 2 43.91 6.98 2.0621 3 5 5 2 43.92 3.48 2.0616 -4 6 2 2 43.94 1.25 2.0605 -1 3 9 2 44.18 7.08 2.0500 0 10 0 2 44.19 1.71 2.0495 -2 2 9 2 44.30 3.88 2.0449 2 6 6 2 44.36 2.35 2.0420 3 7 3 2 44.39 2.11 2.0406 -4 0 7 1 44.44 6.51 2.0385 0 10 1 2 44.58 1.82 2.0325 -3 3 8 2 44.63 1.57 2.0303 -4 6 3 2 44.80 2.19 2.0232 1 1 9 2 44.93 1.30 2.0173 4 6 1 2 45.10 2.37 2.0103 -1 7 7 2 45.25 2.68 2.0039 5 1 1 2 45.31 2.65 2.0013 -4 2 7 2 45.54 1.15 1.9917 3 1 7 2 45.98 1.42 1.9739 0 4 9 2 46.18 1.08 1.9659 -5 3 3 2 46.29 2.03 1.9612 4 6 2 2 46.48 1.09 1.9539 -1 9 5 2 46.50 2.69 1.9528 0 10 3 2 46.75 3.53 1.9431 5 1 2 2 46.92 3.61 1.9366 -2 4 9 2 46.99 2.13 1.9337 -5 1 5 2 47.21 1.06 1.9251 0 0 10 1 47.22 3.08 1.9248 -5 3 4 2 47.36 1.84 1.9194 -2 6 8 2 47.54 2.08 1.9125 -4 6 5 2 47.56 3.66 1.9118 -1 5 9 2 47.64 1.12 1.9089 -4 0 8 1 47.72 2.77 1.9057 -2 10 1 2 47.77 2.92 1.9040 -3 9 1 2 47.90 2.25 1.8990 2 6 7 2 47.91 2.21 1.8987 1 9 5 2 48.16 5.16 1.8893 -3 5 8 2 48.29 2.07 1.8847 2 10 1 2 48.50 1.29 1.8769 5 3 2 2 48.51 1.17 1.8766 -4 2 8 2 48.53 3.94 1.8759 2 0 9 1 48.62 1.92 1.8728 3 9 1 2 48.72 1.07 1.8691 -2 2 10 2 48.73 6.09 1.8686 -1 7 8 2 49.00 2.08 1.8589 -5 1 6 2 49.06 5.64 1.8567 -1 9 6 2 49.26 3.32 1.8497 3 7 5 2 49.82 2.91 1.8302 -1 11 1 2 50.08 1.59 1.8215 1 5 9 2 50.10 1.28 1.8208 1 11 1 2 50.26 1.15 1.8153 4 8 0 2 50.50 1.82 1.8074 5 5 1 2 50.66 1.47 1.8019 -5 5 4 2 50.71 2.89 1.8001 1 9 6 2 50.77 2.27 1.7984 3 5 7 2 50.77 3.58 1.7983 -4 8 3 2 50.92 1.02 1.7934 -3 1 10 2 50.93 1.24 1.7929 1 7 8 2 50.95 2.52 1.7924 1 11 2 2 51.07 1.92 1.7883 5 1 4 2 51.20 5.40 1.7842 -4 0 9 1 51.36 1.36 1.7790 3 9 3 2 51.45 1.98 1.7760 -1 11 3 2 51.79 1.04 1.7653 2 6 8 2 51.83 4.13 1.7640 -3 5 9 2 51.88 1.20 1.7624 5 5 2 2 52.00 1.78 1.7586 -1 5 10 2 52.01 1.33 1.7582 4 4 6 2 52.14 3.01 1.7541 0 8 8 2 52.27 2.71 1.7501 0 0 11 1 52.28 1.36 1.7498 3 7 6 2 52.28 1.62 1.7497 4 8 2 2 52.57 1.37 1.7409 -3 3 10 2 52.72 1.21 1.7363 5 3 4 2 52.88 1.99 1.7314 -6 0 1 1 53.09 1.44 1.7251 0 2 11 2 53.43 1.28 1.7149 -4 8 5 2 53.44 3.86 1.7146 6 0 0 1 53.46 1.38 1.7140 -1 3 11 2 53.69 1.74 1.7070 5 5 3 2 53.88 1.12 1.7016 0 12 1 2 53.98 1.77 1.6988 -5 5 6 2 54.03 1.08 1.6973 -3 9 6 2 54.08 1.10 1.6959 3 1 9 2 54.45 1.66 1.6852 6 0 1 1 54.45 1.62 1.6850 -4 4 9 2 54.51 1.26 1.6835 5 7 0 2 54.60 2.15 1.6809 -5 7 3 2 54.63 1.11 1.6799 -2 10 6 2 54.86 2.13 1.6734 -1 11 5 2 54.98 1.48 1.6701 1 7 9 2 54.99 1.54 1.6698 2 10 5 2 55.04 2.48 1.6685 -4 0 10 1 55.11 1.05 1.6664 -4 6 8 2 55.21 2.80 1.6637 -6 0 5 1 55.31 2.75 1.6608 -1 9 8 2 55.77 1.48 1.6484 -3 5 10 2 55.91 6.57 1.6445 5 5 4 2 55.92 2.42 1.6443 2 6 9 2 55.99 1.27 1.6422 -6 2 5 2 56.20 1.32 1.6367 4 0 8 1 56.30 2.88 1.6341 -3 11 2 2 56.32 1.10 1.6336 -6 4 3 2 56.47 1.29 1.6295 2 4 10 2 56.62 1.19 1.6255 -1 5 11 2 56.67 1.84 1.6242 5 7 2 2 56.78 1.43 1.6213 -1 7 10 2 56.89 2.59 1.6186 -6 0 6 1 56.90 1.24 1.6183 -1 1 12 2 56.98 1.02 1.6162 4 2 8 2 57.02 2.74 1.6151 -3 11 3 2 57.17 1.90 1.6111 -1 11 6 2 57.25 2.04 1.6091 2 12 1 2 57.26 1.20 1.6088 -2 10 7 2 57.37 1.89 1.6061 -5 1 9 2 57.80 1.62 1.5951 3 11 2 2 58.16 1.05 1.5863 2 12 2 2 58.20 2.22 1.5851 4 10 1 2 58.35 3.43 1.5815 -4 6 9 2 58.38 1.07 1.5806 5 7 3 2 58.51 1.43 1.5776 5 5 5 2 58.66 1.42 1.5737 1 11 6 2 58.75 1.54 1.5717 3 5 9 2 58.98 1.07 1.5659 2 2 11 2 59.25 3.43 1.5595 3 11 3 2 59.26 2.37 1.5593 -2 12 4 2 59.26 1.07 1.5592 1 7 10 2 59.33 2.14 1.5576 0 6 11 2 59.34 1.21 1.5573 4 6 7 2 59.35 1.09 1.5571 1 5 11 2 59.48 1.69 1.5542 2 12 3 2 59.89 1.01 1.5444 -6 6 1 2 59.95 1.09 1.5429 -3 5 11 2 60.28 1.85 1.5354 2 6 10 2 60.41 1.17 1.5324 6 6 0 2 60.92 3.27 1.5206 -2 12 5 2 61.11 2.43 1.5164 4 2 9 2 61.23 1.20 1.5138 2 4 11 2 61.34 1.53 1.5113 6 6 1 2 61.43 2.00 1.5093 -1 5 12 2 61.89 1.72 1.4993 -4 6 10 2 62.82 1.02 1.4792 4 10 4 2 63.20 1.29 1.4713 3 7 9 2 63.61 1.97 1.4628 -6 6 6 2 65.35 1.41 1.4281 -4 12 1 2 66.70 1.62 1.4022 -3 11 8 2 66.93 1.10 1.3980 -7 5 2 2 67.49 1.15 1.3878 -2 14 3 2 68.62 1.83 1.3677 5 11 1 2 69.38 1.08 1.3545 1 5 13 2 69.68 1.07 1.3495 2 6 12 2 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.