#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228485.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228485_Fobs loop_ _publ_author_name 'Zheng, Ning-Juan' 'Yin, Bing-Zhu' _publ_section_title ; 2,3-Bis(methylsulfanyl)-1,4,5,8-tetrathiafulvalene ; _journal_coeditor_code NG5069 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3306 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.593 _cell_angle_gamma 90.000 _cell_length_a 19.3682 _cell_length_b 7.7028 _cell_length_c 17.1505 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ng5069Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yb10-6 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.91 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 4 0 0 9638.37 9992.12 136.64 o 6 0 0 885.13 901.47 12.85 o 8 0 0 7899.37 7294.45 150.19 o 10 0 0 3997.65 4244.81 50.61 o 12 0 0 5866.56 6262.82 94.02 o 14 0 0 13.92 17.58 5.28 o 16 0 0 3477.34 3563.88 55.07 o 18 0 0 511.58 552.94 15.70 o 20 0 0 2034.53 1975.32 34.32 o 22 0 0 55.70 45.46 9.41 o 3 1 0 2030.58 2000.40 15.28 o 5 1 0 18546.48 19205.16 232.19 o 7 1 0 2013.66 1965.00 15.36 o 9 1 0 5.13 22.41 2.65 o 11 1 0 834.30 986.31 12.78 o 13 1 0 2667.89 2703.92 26.58 o 15 1 0 7103.15 7145.89 86.75 o 17 1 0 71.94 102.44 5.49 o 19 1 0 1192.88 1253.81 20.30 o 21 1 0 3.04 -3.01 5.09 o 23 1 0 682.93 678.94 16.83 o 0 2 0 10002.25 8913.09 219.85 o 2 2 0 85729.46 68466.19 2058.45 o 4 2 0 40594.52 38010.78 761.38 o 6 2 0 2831.67 2538.57 18.77 o 8 2 0 1759.16 1551.32 13.64 o 10 2 0 385.93 347.97 5.25 o 12 2 0 1195.12 1208.69 13.37 o 14 2 0 4390.99 4380.25 45.88 o 16 2 0 2369.19 2298.87 26.76 o 18 2 0 384.20 430.11 13.41 o 20 2 0 243.71 246.83 17.69 o 22 2 0 665.74 672.07 14.23 o 1 3 0 25096.53 23671.05 399.61 o 3 3 0 1058.04 1189.63 16.54 o 5 3 0 264.88 236.56 3.37 o 7 3 0 9318.58 9578.38 120.92 o 9 3 0 829.70 822.59 12.87 o 11 3 0 761.16 764.17 12.53 o 13 3 0 842.21 845.25 11.93 o 15 3 0 312.42 334.73 7.70 o 17 3 0 213.28 231.71 13.81 o 19 3 0 2708.23 2546.04 30.26 o 21 3 0 184.07 181.61 16.66 o 0 4 0 12082.02 11106.50 217.37 o 2 4 0 4498.53 4770.81 60.58 o 4 4 0 1.89 -1.41 3.51 o 6 4 0 2149.48 2162.31 36.78 o 8 4 0 1525.58 1538.20 22.13 o 10 4 0 199.63 179.50 7.80 o 12 4 0 2.21 10.35 5.77 o 14 4 0 132.50 130.20 8.38 o 16 4 0 326.80 339.20 12.76 o 18 4 0 1882.84 1789.59 60.94 o 20 4 0 1521.37 1646.99 49.28 o 1 5 0 108.66 117.02 7.97 o 3 5 0 25557.30 24221.23 512.81 o 5 5 0 5165.19 5129.34 63.95 o 7 5 0 5064.43 5000.91 58.95 o 9 5 0 411.45 395.55 11.99 o 11 5 0 356.71 407.36 47.76 o 13 5 0 174.80 179.61 12.14 o 15 5 0 1998.82 1972.35 58.78 o 17 5 0 1347.47 1376.50 37.92 o 19 5 0 18.05 6.86 6.67 o 0 6 0 41.60 16.57 21.24 o 2 6 0 8.36 7.74 3.25 o 4 6 0 2520.20 2683.78 66.51 o 6 6 0 17.85 9.23 4.27 o 8 6 0 337.06 275.32 11.04 o 10 6 0 712.11 659.06 18.85 o 12 6 0 719.00 734.48 15.72 o 14 6 0 46.74 42.93 7.90 o 16 6 0 2118.75 2034.17 40.38 o 18 6 0 261.90 190.27 12.76 o 1 7 0 13771.95 12348.35 986.52 o 3 7 0 306.81 275.06 9.92 o 5 7 0 204.55 241.24 20.21 o 7 7 0 500.78 559.18 17.17 o 9 7 0 6.15 11.69 5.71 o 11 7 0 228.27 218.58 27.53 o 13 7 0 125.22 121.70 8.63 o 15 7 0 35.37 59.85 9.08 o 17 7 0 333.06 297.01 26.23 o 0 8 0 1757.16 1658.14 89.11 o 2 8 0 7.14 1.22 5.64 o 4 8 0 3136.20 3308.64 74.95 o 6 8 0 82.37 67.83 8.81 o 8 8 0 0.22 3.83 8.21 o 10 8 0 26.65 25.43 7.57 o 12 8 0 19.28 20.77 7.20 o 14 8 0 2.49 3.04 6.62 o 1 9 0 141.83 187.90 26.65 o 3 9 0 903.47 959.21 22.92 o 5 9 0 139.79 183.89 11.38 o 7 9 0 0.00 3.94 5.52 o 9 9 0 2.22 4.09 7.21 o 0 10 0 1237.04 1354.93 70.79 o -23 1 1 385.87 402.89 11.43 o -21 1 1 976.60 889.29 19.54 o -19 1 1 599.01 613.66 12.82 o -17 1 1 1636.13 1729.32 20.92 o -15 1 1 88.26 104.17 7.26 o -13 1 1 232.87 198.82 6.58 o -11 1 1 8921.80 8888.18 94.28 o -9 1 1 9.59 8.42 2.69 o -7 1 1 905.79 972.86 15.17 o -5 1 1 1785.74 1963.63 15.78 o -3 1 1 1511.69 1483.49 20.19 o 1 1 1 4925.49 5430.70 44.60 o 3 1 1 67483.69 62047.16 1243.23 o 5 1 1 44823.43 44330.88 717.35 o 7 1 1 2313.42 2089.20 14.96 o 9 1 1 4413.63 4649.29 39.32 o 11 1 1 2704.30 2554.99 23.59 o 13 1 1 493.77 545.22 8.30 o 15 1 1 140.28 164.63 10.60 o 17 1 1 96.54 94.76 5.90 o 19 1 1 399.38 428.67 11.94 o 21 1 1 36.80 43.25 5.22 o 23 1 1 50.85 40.36 6.33 o -22 2 1 259.30 239.31 10.18 o -20 2 1 57.77 55.49 6.81 o -18 2 1 7.10 9.64 4.06 o -16 2 1 227.19 246.43 9.48 o -14 2 1 2159.23 2161.02 24.42 o -12 2 1 5988.42 6056.94 60.99 o -10 2 1 713.17 922.73 10.65 o -8 2 1 1186.42 1265.15 10.78 o -6 2 1 335.29 302.78 4.17 o -4 2 1 9958.18 10444.85 180.16 o -2 2 1 1870.44 1601.44 81.07 o 0 2 1 1122.76 1074.09 9.43 o 2 2 1 26568.54 27762.02 487.56 o 4 2 1 22082.18 23195.67 411.50 o 6 2 1 365.97 425.47 6.83 o 8 2 1 2320.70 2458.91 18.20 o 10 2 1 5926.65 6010.37 57.50 o 12 2 1 3957.06 3879.03 36.05 o 14 2 1 3833.54 3746.44 41.37 o 16 2 1 3.61 -0.26 2.89 o 18 2 1 65.40 61.28 5.13 o 20 2 1 384.12 406.11 9.78 o 22 2 1 119.03 137.77 13.83 o -23 3 1 429.13 384.21 16.38 o -21 3 1 52.99 91.97 6.96 o -19 3 1 761.79 748.78 23.56 o -17 3 1 43.94 35.13 4.20 o -15 3 1 198.95 202.52 13.43 o -13 3 1 1270.22 1253.07 13.95 o -11 3 1 1281.45 1314.71 15.26 o -9 3 1 4130.92 3928.76 41.18 o -7 3 1 137.86 142.96 6.81 o -5 3 1 435.23 500.27 10.26 o -3 3 1 8840.27 8827.58 318.93 o -1 3 1 296.02 307.60 19.87 o 1 3 1 131.87 87.81 3.89 o 3 3 1 656.80 609.27 8.63 o 5 3 1 333.85 394.02 8.42 o 7 3 1 20943.35 21418.61 330.57 o 9 3 1 6768.26 6534.26 70.32 o 11 3 1 1553.35 1528.25 20.55 o 13 3 1 58.12 69.26 4.08 o 15 3 1 1.07 -0.11 3.74 o 17 3 1 159.10 147.11 7.46 o 19 3 1 87.70 109.84 11.72 o 21 3 1 228.07 205.41 9.45 o -22 4 1 88.91 88.18 10.46 o -20 4 1 742.64 657.24 36.49 o -18 4 1 801.72 785.61 32.13 o -16 4 1 6.20 4.61 6.08 o -14 4 1 1764.18 1687.49 32.16 o -12 4 1 589.42 595.15 14.70 o -10 4 1 817.28 754.56 16.16 o -8 4 1 0.21 5.60 4.52 o -6 4 1 12.01 25.10 4.74 o -4 4 1 5796.99 5841.18 291.63 o -2 4 1 329.30 334.65 26.41 o 0 4 1 472.43 484.59 7.03 o 2 4 1 2581.67 2707.73 28.86 o 4 4 1 1886.95 2002.42 28.37 o 6 4 1 14232.38 14019.12 168.48 o 8 4 1 2469.93 2487.20 49.60 o 10 4 1 1525.53 1382.46 78.48 o 12 4 1 358.76 356.27 12.76 o 14 4 1 495.35 520.68 18.58 o 16 4 1 112.31 139.18 17.22 o 18 4 1 442.35 499.13 24.25 o 20 4 1 12.17 20.71 7.33 o -19 5 1 36.11 34.98 9.92 o -17 5 1 88.00 128.74 13.66 o -15 5 1 422.65 498.08 17.68 o -13 5 1 328.47 294.56 12.15 o -11 5 1 580.99 617.79 16.95 o -9 5 1 2434.43 2406.82 37.35 o -7 5 1 306.94 352.22 14.78 o -5 5 1 0.83 0.64 6.85 o -3 5 1 793.93 746.13 15.25 o -1 5 1 9.60 14.51 3.87 o 1 5 1 491.47 464.72 8.90 o 3 5 1 331.68 335.52 18.25 o 5 5 1 2559.66 2359.33 32.39 o 7 5 1 495.33 564.39 11.57 o 9 5 1 1290.88 1262.47 17.45 o 11 5 1 530.93 559.54 23.73 o 13 5 1 3.40 3.85 4.88 o 15 5 1 368.89 392.90 15.42 o 17 5 1 116.63 146.29 9.26 o 19 5 1 49.06 81.60 9.97 o -18 6 1 238.57 237.47 13.51 o -16 6 1 174.33 195.50 17.22 o -14 6 1 14.81 10.74 6.64 o -12 6 1 509.71 519.76 21.76 o -10 6 1 399.00 394.76 12.67 o -8 6 1 916.66 870.99 17.14 o -6 6 1 256.19 217.89 9.62 o -4 6 1 2332.82 2517.76 91.19 o -2 6 1 4061.18 3751.67 172.97 o 0 6 1 26.35 21.86 4.81 o 2 6 1 1412.89 1359.12 19.95 o 4 6 1 3054.15 3188.59 63.07 o 6 6 1 468.29 474.30 11.49 o 8 6 1 2460.26 2491.82 33.43 o 10 6 1 11.13 15.82 7.46 o 12 6 1 95.29 102.51 7.57 o 14 6 1 160.31 157.66 13.46 o 16 6 1 23.00 34.95 7.97 o 18 6 1 25.79 40.12 7.00 o -17 7 1 40.59 59.74 10.84 o -15 7 1 121.12 149.28 15.21 o -13 7 1 140.39 206.99 25.62 o -11 7 1 652.92 651.85 29.33 o -9 7 1 2.83 4.57 5.74 o -7 7 1 694.66 746.16 17.34 o -5 7 1 351.81 389.49 26.17 o -3 7 1 64.44 81.37 10.75 o -1 7 1 919.42 931.37 22.30 o 1 7 1 14.30 12.91 10.01 o 3 7 1 1306.22 1346.11 28.46 o 5 7 1 4.89 5.71 3.85 o 7 7 1 1366.53 1312.70 24.56 o 9 7 1 6.79 9.15 6.80 o 11 7 1 383.15 355.62 21.40 o 13 7 1 23.21 17.82 6.78 o 15 7 1 191.10 194.71 9.93 o -14 8 1 16.94 20.29 7.86 o -12 8 1 469.01 449.69 16.44 o -10 8 1 323.81 359.71 13.67 o -8 8 1 13.48 17.60 7.75 o -6 8 1 40.85 38.99 8.70 o -4 8 1 10.76 -0.05 3.61 o -2 8 1 750.38 690.56 23.50 o 0 8 1 952.98 1017.14 19.25 o 2 8 1 0.54 6.46 6.40 o 4 8 1 1734.67 1715.61 22.49 o 6 8 1 1117.83 1207.38 24.16 o 8 8 1 48.87 38.12 8.51 o 10 8 1 140.82 178.67 10.79 o 12 8 1 190.46 211.06 11.64 o -9 9 1 165.33 157.22 12.14 o -7 9 1 14.12 24.08 10.13 o -5 9 1 19.63 22.73 6.36 o -3 9 1 1.05 -4.48 10.88 o -1 9 1 1.54 5.89 7.82 o 1 9 1 3.23 23.45 12.65 o 3 9 1 10.52 41.76 35.95 o 5 9 1 171.07 152.97 12.06 o 7 9 1 2.30 13.31 6.49 o 9 9 1 165.40 122.53 10.78 o -24 0 2 117.72 134.50 12.80 o -22 0 2 0.71 1.67 6.45 o -20 0 2 2441.30 2467.72 42.60 o -18 0 2 1021.97 1047.60 31.61 o -16 0 2 20.80 30.18 5.35 o -14 0 2 5098.30 5471.81 81.16 o -12 0 2 52952.88 50865.77 1411.48 o -10 0 2 12051.91 12960.90 313.96 o -8 0 2 30709.30 30141.09 788.06 o -6 0 2 3893.54 4191.93 66.21 o -4 0 2 25716.13 22223.16 500.15 o 2 0 2 42724.79 34036.07 2315.08 o 4 0 2 3482.61 3520.67 31.51 o 6 0 2 12632.74 11616.40 187.65 o 8 0 2 2255.26 2086.51 20.02 o 10 0 2 108.67 107.59 4.94 o 12 0 2 2756.72 2571.57 53.21 o 14 0 2 0.52 1.96 4.78 o 16 0 2 2881.33 3113.38 53.18 o 18 0 2 788.76 773.52 16.54 o 20 0 2 6.21 34.55 6.13 o 22 0 2 80.42 70.15 13.82 o -23 1 2 185.33 239.23 17.41 o -21 1 2 31.20 55.97 6.42 o -19 1 2 1205.51 1180.15 17.48 o -17 1 2 3889.08 3664.84 44.33 o -15 1 2 407.56 459.41 11.23 o -13 1 2 51.12 59.67 5.07 o -11 1 2 3433.85 3657.37 35.60 o -9 1 2 13848.85 14387.90 234.92 o -7 1 2 2834.93 2684.90 36.51 o -5 1 2 7720.42 7518.05 89.55 o -3 1 2 3640.88 3555.09 31.68 o -1 1 2 1822.12 1974.50 13.41 o 1 1 2 26572.57 25707.10 368.71 o 3 1 2 140556.06 99217.16 2306.95 o 5 1 2 4701.06 4664.71 31.84 o 7 1 2 16836.59 16940.07 183.95 o 9 1 2 1479.70 1504.30 14.07 o 11 1 2 10184.41 10326.39 114.11 o 13 1 2 2466.43 2520.25 25.93 o 15 1 2 167.81 171.83 6.79 o 17 1 2 32.72 50.95 4.55 o 19 1 2 118.28 122.41 5.88 o 21 1 2 33.27 36.28 6.80 o -22 2 2 17.23 14.73 6.05 o -20 2 2 176.17 166.55 9.99 o -18 2 2 549.11 586.10 16.64 o -16 2 2 11071.35 10941.92 153.06 o -14 2 2 9195.84 9027.88 107.06 o -12 2 2 137.18 113.76 5.96 o -10 2 2 4189.46 4292.16 41.07 o -8 2 2 19047.11 18898.26 284.15 o -6 2 2 943.76 868.19 17.11 o -4 2 2 441.39 511.37 11.20 o -2 2 2 944.65 890.00 11.44 o 0 2 2 902.40 886.26 7.42 o 2 2 2 37389.65 36582.63 719.61 o 4 2 2 48341.61 45648.64 886.49 o 6 2 2 3702.54 4028.45 32.05 o 8 2 2 702.06 749.19 13.04 o 10 2 2 461.10 461.94 8.47 o 12 2 2 502.73 466.54 12.41 o 14 2 2 3832.95 3833.15 43.69 o 16 2 2 4.18 4.99 3.34 o 18 2 2 151.30 158.34 9.62 o 20 2 2 21.93 18.34 4.80 o 22 2 2 408.52 376.74 16.64 o -23 3 2 1.83 9.49 5.05 o -21 3 2 16.67 15.54 6.19 o -19 3 2 1643.39 1617.78 36.01 o -17 3 2 191.02 215.00 9.54 o -15 3 2 88.45 76.35 5.44 o -13 3 2 8933.54 9012.67 112.31 o -11 3 2 9825.23 9456.38 114.22 o -9 3 2 2087.63 1966.44 27.23 o -7 3 2 1.51 20.60 11.14 o -5 3 2 1046.29 1280.65 35.39 o -3 3 2 1652.60 1551.50 15.99 o -1 3 2 150.23 174.09 4.33 o 1 3 2 4090.87 3334.28 28.93 o 3 3 2 153.77 92.59 9.06 o 5 3 2 5841.03 5737.49 50.85 o 7 3 2 20336.44 20098.10 296.39 o 9 3 2 632.54 619.71 9.33 o 11 3 2 6504.34 6507.68 71.30 o 13 3 2 1041.83 996.78 13.66 o 15 3 2 32.45 32.51 3.99 o 17 3 2 191.76 225.23 16.10 o 19 3 2 382.45 353.83 24.14 o 21 3 2 0.79 5.70 5.28 o -22 4 2 0.00 -4.27 8.94 o -20 4 2 366.92 333.64 16.92 o -18 4 2 263.21 281.37 18.41 o -16 4 2 87.34 78.52 5.83 o -14 4 2 2451.26 2400.66 49.76 o -12 4 2 12599.47 12491.89 226.12 o -10 4 2 313.85 324.04 17.88 o -8 4 2 88.06 86.62 13.35 o -6 4 2 2706.54 2961.86 39.87 o -4 4 2 3359.57 3303.18 60.59 o -2 4 2 7.32 2.15 2.26 o 0 4 2 11217.99 11036.27 158.27 o 2 4 2 1214.34 1305.10 34.62 o 4 4 2 321.62 265.36 7.31 o 6 4 2 15297.10 15016.59 185.46 o 8 4 2 7870.44 7922.53 82.38 o 10 4 2 2437.23 2451.64 26.23 o 12 4 2 5756.27 6074.22 193.26 o 14 4 2 3.12 6.76 4.86 o 16 4 2 126.55 120.85 10.58 o 18 4 2 43.63 50.65 7.43 o 20 4 2 272.63 243.46 20.31 o -21 5 2 8.74 11.72 9.55 o -19 5 2 152.97 171.10 14.25 o -17 5 2 1395.56 1519.50 33.57 o -15 5 2 8195.45 7952.01 144.61 o -13 5 2 108.31 90.98 10.08 o -11 5 2 10.85 21.96 13.03 o -9 5 2 4389.40 4255.97 71.04 o -7 5 2 6345.33 6273.96 93.45 o -5 5 2 2711.99 2689.09 34.25 o -3 5 2 45.36 50.54 4.16 o -1 5 2 738.54 728.23 24.03 o 1 5 2 5365.99 5535.39 97.60 o 3 5 2 6029.40 6048.56 85.03 o 5 5 2 5830.59 5742.64 64.04 o 7 5 2 490.51 465.28 10.49 o 9 5 2 654.97 551.24 14.03 o 11 5 2 261.28 306.16 12.21 o 13 5 2 40.30 63.05 8.19 o 15 5 2 250.27 216.24 10.94 o 17 5 2 24.73 22.45 6.55 o 19 5 2 199.78 182.02 13.36 o -18 6 2 2.53 10.36 7.84 o -16 6 2 665.19 766.28 25.29 o -14 6 2 189.09 143.36 12.00 o -12 6 2 1037.55 939.26 28.61 o -10 6 2 87.15 109.11 8.12 o -8 6 2 254.97 262.53 12.44 o -6 6 2 14.89 11.48 5.67 o -4 6 2 884.78 878.73 27.60 o -2 6 2 551.34 563.29 16.83 o 0 6 2 8366.14 8019.67 116.40 o 2 6 2 2862.75 2898.38 43.27 o 4 6 2 5430.70 5384.42 73.58 o 6 6 2 830.36 768.55 27.53 o 8 6 2 1867.23 2060.15 46.63 o 10 6 2 2556.13 2463.00 51.09 o 12 6 2 344.35 357.82 14.08 o 14 6 2 561.19 525.74 17.93 o 16 6 2 178.45 239.61 10.61 o 18 6 2 106.60 96.93 8.78 o -17 7 2 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