#------------------------------------------------------------------------------ #$Date: 2019-05-22 07:39:48 +0300 (Wed, 22 May 2019) $ #$Revision: 215394 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/29/2242946.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2242946 _cell_angle_alpha 90.000 _cell_angle_beta 96.192 _cell_angle_gamma 90.000 _cell_length_a 30.9870 _cell_length_b 5.8273 _cell_length_c 23.5570 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.7955 _cod_data_source_file hb7824IVsup5.hkl _cod_data_source_block IV _shelx_title ' ska0443_pentamethylphenylfulve_a.res in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 312.42 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_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 24.78 16.62 5.75 o 6 0 0 71214.34 70013.05 1008.09 o 8 0 0 995.02 1012.74 28.88 o 10 0 0 17920.30 18975.19 255.58 o 12 0 0 4423.02 3869.10 77.23 o 14 0 0 2048.56 1638.11 47.36 o 16 0 0 789.37 864.26 38.60 o 18 0 0 87.70 104.76 15.39 o 20 0 0 262.14 246.48 24.50 o 22 0 0 393.28 384.74 33.90 o 24 0 0 1657.23 1678.08 103.23 o 26 0 0 6014.74 5750.78 176.83 o 28 0 0 2146.24 2443.64 138.07 o 30 0 0 1324.24 1426.99 107.52 o 32 0 0 398.19 426.72 57.01 o 34 0 0 388.24 305.72 56.70 o 36 0 0 476.68 430.90 65.45 o 38 0 0 102.54 18.46 67.91 o 1 1 0 8435.52 7765.77 96.91 o 3 1 0 36134.32 33823.90 572.85 o 5 1 0 43486.21 43449.23 408.45 o 7 1 0 888.09 800.67 19.77 o 9 1 0 5221.93 5098.63 67.77 o 11 1 0 6541.06 6740.91 83.15 o 13 1 0 8108.73 7995.61 100.26 o 15 1 0 32.69 46.58 9.29 o 17 1 0 45.06 47.23 7.76 o 19 1 0 2805.46 2797.13 57.20 o 21 1 0 348.12 334.47 25.13 o 23 1 0 2383.58 2434.81 71.91 o 25 1 0 1018.73 964.45 53.86 o 27 1 0 1305.31 1238.25 69.83 o 29 1 0 74.67 66.07 22.05 o 31 1 0 405.69 386.10 40.26 o 33 1 0 359.31 402.44 47.66 o 35 1 0 102.07 140.33 33.72 o 37 1 0 708.97 728.57 80.24 o 0 2 0 2891.76 2854.73 64.29 o 2 2 0 8029.34 7453.97 94.91 o 4 2 0 9.87 15.78 5.21 o 6 2 0 1194.41 1090.03 30.18 o 8 2 0 3269.88 3209.86 54.91 o 10 2 0 4109.33 4435.82 65.30 o 12 2 0 5698.54 6249.60 86.72 o 14 2 0 619.95 683.26 25.45 o 16 2 0 3186.00 3259.15 56.55 o 18 2 0 141.46 80.44 14.54 o 20 2 0 18.37 4.61 11.62 o 22 2 0 47.36 44.15 14.69 o 24 2 0 292.18 288.54 28.82 o 26 2 0 426.60 487.93 42.62 o 28 2 0 654.15 742.88 62.08 o 30 2 0 7.56 -13.52 24.42 o 32 2 0 1751.75 1675.51 108.29 o 34 2 0 2410.21 2472.86 142.77 o 36 2 0 337.10 312.81 48.37 o 1 3 0 1295.68 1590.23 42.76 o 3 3 0 19.80 29.03 8.38 o 5 3 0 450.01 493.17 26.58 o 7 3 0 826.25 860.51 32.97 o 9 3 0 593.27 613.76 25.92 o 11 3 0 509.46 427.52 26.85 o 13 3 0 1285.74 1250.40 51.10 o 15 3 0 0.24 -5.23 9.06 o 17 3 0 21.90 27.53 13.40 o 19 3 0 2151.76 2295.20 84.54 o 21 3 0 1112.51 1220.43 64.34 o 23 3 0 2402.03 2375.29 87.58 o 25 3 0 170.27 187.55 27.62 o 27 3 0 162.89 69.70 28.74 o 29 3 0 3.99 -13.58 31.00 o 31 3 0 34.57 58.74 32.74 o 33 3 0 143.48 147.85 39.30 o 35 3 0 1751.11 2063.88 240.93 o 0 4 0 1465.60 1415.49 110.27 o 2 4 0 1.93 -1.04 10.28 o 4 4 0 412.92 478.15 29.75 o 6 4 0 394.14 269.98 25.09 o 8 4 0 267.30 260.55 25.23 o 10 4 0 3316.41 3634.67 74.69 o 12 4 0 174.44 135.57 18.78 o 14 4 0 3.96 -4.01 13.77 o 16 4 0 258.74 231.24 30.94 o 18 4 0 73.22 50.40 18.04 o 20 4 0 3287.80 3267.83 112.76 o 22 4 0 0.40 -2.51 20.05 o 24 4 0 815.15 827.21 65.49 o 26 4 0 1040.78 1068.80 74.39 o 28 4 0 5.45 1.23 27.31 o 30 4 0 98.89 95.11 31.28 o 32 4 0 204.65 209.69 44.51 o 1 5 0 19.61 35.20 17.81 o 3 5 0 390.94 408.39 32.92 o 5 5 0 854.28 885.80 51.46 o 7 5 0 1442.36 1582.77 67.71 o 9 5 0 0.01 9.56 15.32 o 11 5 0 262.08 186.71 20.80 o 13 5 0 52.97 15.12 18.42 o 15 5 0 197.59 162.58 32.99 o 17 5 0 191.58 172.62 26.90 o 19 5 0 89.85 44.70 28.46 o 21 5 0 7.84 -4.34 27.41 o 23 5 0 296.82 300.97 44.72 o 25 5 0 164.95 129.03 38.27 o 27 5 0 366.22 356.25 47.28 o 0 6 0 27.35 56.48 36.65 o 2 6 0 496.34 508.57 54.73 o 4 6 0 1334.59 1572.75 104.05 o 6 6 0 77.75 93.25 27.25 o 8 6 0 298.70 222.05 37.56 o 10 6 0 4.66 -20.70 20.70 o 12 6 0 38.65 35.87 27.63 o 14 6 0 136.42 149.21 41.07 o 16 6 0 452.67 619.68 69.31 o 18 6 0 35.61 -36.37 36.37 o 20 6 0 65.02 33.02 43.47 o 22 6 0 270.27 417.57 91.20 o 1 7 0 5.86 12.57 30.85 o 3 7 0 12.84 28.48 38.97 o 5 7 0 454.27 418.28 50.98 o 7 7 0 1.27 -14.93 30.85 o 9 7 0 147.61 179.15 63.60 o 11 7 0 13.65 36.25 76.14 o -37 1 1 127.32 100.24 37.66 o -35 1 1 2.54 -8.32 29.42 o -33 1 1 376.61 419.46 56.30 o -31 1 1 0.42 -9.69 22.77 o -29 1 1 251.04 177.53 26.20 o -27 1 1 1180.13 1181.51 68.39 o -25 1 1 136.03 70.36 15.74 o -23 1 1 118.64 123.22 17.63 o -21 1 1 34.89 24.16 10.83 o -19 1 1 2587.04 2662.30 56.10 o -17 1 1 9527.76 9926.99 127.45 o -15 1 1 3222.59 3603.78 61.65 o -13 1 1 4651.99 4415.24 67.45 o -11 1 1 121.29 91.61 11.53 o -9 1 1 11282.14 11115.28 127.74 o -7 1 1 73417.06 72484.30 597.72 o -5 1 1 7234.23 7098.51 77.67 o -3 1 1 5874.55 5721.82 70.36 o -1 1 1 1502.45 1308.07 28.02 o 1 1 1 12372.68 11553.48 133.15 o 3 1 1 21424.49 20342.94 179.68 o 5 1 1 1393.24 1329.52 28.70 o 7 1 1 12939.01 12292.46 180.59 o 9 1 1 430.03 409.77 16.99 o 11 1 1 12263.39 12906.28 133.62 o 13 1 1 5473.06 6130.35 77.55 o 15 1 1 2962.21 2937.63 49.23 o 17 1 1 10759.39 10785.75 127.91 o 19 1 1 8.11 3.75 8.77 o 21 1 1 13.51 29.22 11.09 o 23 1 1 2498.90 2220.87 73.48 o 25 1 1 3756.52 3919.64 104.92 o 27 1 1 243.14 213.64 29.02 o 29 1 1 81.34 97.10 23.40 o 31 1 1 311.61 252.17 33.62 o 33 1 1 922.27 916.66 70.86 o 35 1 1 723.10 641.35 68.25 o 37 1 1 15.78 -31.83 31.83 o -36 2 1 41.69 41.45 44.69 o -34 2 1 98.19 143.93 48.05 o -32 2 1 8.91 31.22 29.63 o -30 2 1 1.07 17.20 25.60 o -28 2 1 1251.35 1293.25 72.27 o -26 2 1 2541.19 2684.64 99.72 o -24 2 1 247.12 175.49 34.43 o -22 2 1 163.54 106.68 19.47 o -20 2 1 1938.94 1818.01 66.37 o -18 2 1 250.65 271.67 21.01 o -16 2 1 31.78 3.68 8.28 o -14 2 1 2462.93 2316.33 46.19 o -12 2 1 444.95 516.70 22.88 o -10 2 1 5529.45 5924.09 76.47 o -8 2 1 1372.43 1394.39 32.29 o -6 2 1 6795.03 6720.66 82.38 o -4 2 1 8482.14 8663.52 114.15 o -2 2 1 28.95 1.76 5.51 o 0 2 1 2731.60 2531.58 41.79 o 2 2 1 1392.12 1329.84 30.74 o 4 2 1 10.10 9.62 5.47 o 6 2 1 107.88 66.14 7.86 o 8 2 1 5890.75 6445.37 89.97 o 10 2 1 2126.14 2175.48 46.81 o 12 2 1 329.14 364.85 22.00 o 14 2 1 50.47 57.41 8.37 o 16 2 1 1701.62 1768.35 48.61 o 18 2 1 1079.31 1153.15 51.81 o 20 2 1 15.14 -3.49 14.22 o 22 2 1 0.13 -7.20 18.37 o 24 2 1 116.23 100.29 19.56 o 26 2 1 4.10 15.82 17.89 o 28 2 1 475.18 489.98 57.28 o 30 2 1 114.70 99.81 25.23 o 32 2 1 37.79 65.97 31.12 o 34 2 1 552.74 584.65 62.53 o 36 2 1 820.89 713.24 80.32 o -35 3 1 240.07 160.95 47.79 o -33 3 1 318.96 313.43 50.36 o -31 3 1 1071.45 993.24 84.97 o -29 3 1 178.42 153.31 32.79 o -27 3 1 1110.80 1323.97 105.77 o -25 3 1 39.78 17.53 19.93 o -23 3 1 82.02 67.60 18.63 o -21 3 1 16.90 -14.13 14.13 o -19 3 1 912.64 863.63 51.24 o -17 3 1 552.84 554.94 39.72 o -15 3 1 31.35 14.99 10.39 o -13 3 1 1281.61 1195.09 49.11 o -11 3 1 50.23 22.00 8.52 o -9 3 1 14434.87 15854.50 178.78 o -7 3 1 4861.47 5185.07 90.03 o -5 3 1 1317.93 1357.06 43.15 o -3 3 1 390.88 398.23 26.39 o -1 3 1 1977.92 2100.82 49.13 o 1 3 1 4262.85 4378.21 70.96 o 3 3 1 621.39 512.52 26.62 o 5 3 1 507.10 347.52 21.70 o 7 3 1 116.03 53.83 8.57 o 9 3 1 383.03 362.15 22.60 o 11 3 1 11.98 -8.01 8.01 o 13 3 1 893.43 874.17 40.40 o 15 3 1 55.07 37.26 12.43 o 17 3 1 789.46 781.98 63.38 o 19 3 1 400.46 438.39 37.34 o 21 3 1 566.58 514.91 40.42 o 23 3 1 2769.36 2695.62 95.14 o 25 3 1 3048.96 3201.53 165.51 o 27 3 1 1340.90 1529.59 104.81 o 29 3 1 636.73 661.08 61.01 o 31 3 1 61.75 64.86 36.78 o 33 3 1 93.03 24.55 33.01 o 35 3 1 193.32 160.08 63.53 o -32 4 1 48.03 67.75 31.54 o -30 4 1 2.60 9.11 30.81 o -28 4 1 75.77 68.39 30.03 o -26 4 1 2.31 7.51 31.55 o -24 4 1 2.52 27.15 23.86 o -22 4 1 182.66 128.41 29.65 o -20 4 1 84.49 57.34 19.37 o -18 4 1 314.70 327.96 34.00 o -16 4 1 2714.43 2842.77 97.60 o -14 4 1 612.81 633.13 45.17 o -12 4 1 24.51 21.83 12.39 o -10 4 1 9.34 -11.24 11.24 o -8 4 1 799.08 769.63 43.80 o -6 4 1 2331.93 2296.98 99.68 o -4 4 1 839.74 1100.27 51.37 o -2 4 1 41.38 42.54 10.76 o 0 4 1 334.21 402.06 26.50 o 2 4 1 1130.17 1181.99 48.07 o 4 4 1 1783.93 1803.91 58.40 o 6 4 1 935.65 938.13 54.10 o 8 4 1 435.34 454.88 30.84 o 10 4 1 150.29 124.51 25.09 o 12 4 1 36.20 26.99 15.89 o 14 4 1 23.99 10.51 14.21 o 16 4 1 156.90 180.27 25.63 o 18 4 1 81.77 70.61 20.36 o 20 4 1 852.30 787.03 57.34 o 22 4 1 6.82 -18.88 18.88 o 24 4 1 181.41 153.09 41.03 o 26 4 1 32.62 -25.61 31.68 o 28 4 1 15.87 38.17 27.20 o 30 4 1 1.34 -2.92 28.97 o 32 4 1 426.41 289.60 92.85 o -27 5 1 35.38 72.58 37.43 o -25 5 1 1.44 -33.71 33.71 o -23 5 1 335.13 324.66 45.00 o -21 5 1 629.23 625.41 62.06 o -19 5 1 38.61 52.30 28.28 o -17 5 1 1158.72 1187.88 97.00 o -15 5 1 301.28 224.31 41.19 o -13 5 1 297.31 273.55 43.64 o -11 5 1 190.84 168.25 25.56 o -9 5 1 2.13 -16.88 16.88 o -7 5 1 2679.56 2874.28 95.56 o -5 5 1 262.34 177.72 22.20 o -3 5 1 34.53 26.83 15.21 o -1 5 1 57.39 30.24 18.17 o 1 5 1 36.67 0.66 17.10 o 3 5 1 1280.11 1521.02 72.23 o 5 5 1 805.27 864.40 48.23 o 7 5 1 369.72 353.08 28.86 o 9 5 1 244.65 203.57 22.33 o 11 5 1 41.14 12.25 20.17 o 13 5 1 178.69 186.02 24.76 o 15 5 1 85.50 37.88 21.14 o 17 5 1 522.66 623.70 49.11 o 19 5 1 373.81 348.15 37.65 o 21 5 1 1088.05 1135.92 75.81 o 23 5 1 481.94 446.77 48.57 o 25 5 1 195.43 120.60 36.05 o 27 5 1 130.10 143.01 39.35 o -22 6 1 52.46 -24.38 44.62 o -20 6 1 398.51 491.43 64.48 o -18 6 1 161.54 285.23 51.72 o -16 6 1 5.97 -29.21 31.28 o -14 6 1 110.60 60.17 37.76 o -12 6 1 0.05 -25.83 25.83 o -10 6 1 47.12 17.16 25.53 o -8 6 1 234.04 158.79 28.78 o -6 6 1 1578.05 1847.91 125.19 o -4 6 1 1421.58 1534.57 96.71 o -2 6 1 1593.99 1717.58 100.62 o 0 6 1 429.69 401.14 47.28 o 2 6 1 248.84 268.91 52.40 o 4 6 1 3.67 16.68 23.04 o 6 6 1 9.36 23.73 23.33 o 8 6 1 5.97 -20.50 20.50 o 10 6 1 13.18 -7.38 22.53 o 12 6 1 667.48 777.86 71.72 o 14 6 1 177.20 143.16 35.49 o 16 6 1 4.18 5.19 34.46 o 18 6 1 36.87 30.51 36.93 o 20 6 1 520.08 598.41 70.95 o 22 6 1 157.03 423.92 185.21 o -11 7 1 1.21 70.06 69.56 o -9 7 1 36.94 102.86 59.32 o -7 7 1 125.35 132.26 35.13 o -5 7 1 492.55 641.57 54.68 o -3 7 1 407.12 447.76 49.82 o -1 7 1 157.39 73.96 32.47 o 1 7 1 64.99 44.81 27.47 o 3 7 1 49.80 29.18 27.09 o 5 7 1 121.60 122.93 31.94 o 7 7 1 38.81 23.38 30.39 o 9 7 1 12.73 34.29 37.80 o 11 7 1 321.79 489.77 148.16 o -38 0 2 1298.00 1743.00 219.84 o -36 0 2 5.44 -21.11 53.23 o -34 0 2 935.66 1249.18 146.39 o -32 0 2 107.04 121.79 32.86 o -30 0 2 122.13 79.70 39.88 o -28 0 2 90.50 82.54 33.39 o -26 0 2 989.00 1040.91 83.14 o -24 0 2 7088.35 7178.43 165.54 o -22 0 2 195.27 224.90 46.63 o -20 0 2 38.40 59.12 14.82 o -18 0 2 8726.64 8963.10 155.90 o -16 0 2 673.21 568.66 37.22 o -14 0 2 3283.43 3268.65 76.17 o -12 0 2 6383.78 6478.65 117.87 o -10 0 2 9096.17 9288.01 149.97 o -8 0 2 97604.29 98410.48 1387.58 o -6 0 2 11433.84 11574.35 269.71 o -4 0 2 18896.55 18790.21 687.91 o -2 0 2 24035.76 20697.87 595.18 o 2 0 2 1785.46 1675.83 102.19 o 4 0 2 3014.32 2950.89 62.02 o 6 0 2 42724.95 45494.39 985.77 o 8 0 2 68231.99 68296.77 1069.51 o 10 0 2 58173.68 60824.59 803.68 o 12 0 2 153.47 139.60 16.15 o 14 0 2 33.75 -7.93 7.93 o 16 0 2 801.81 744.67 38.03 o 18 0 2 854.19 955.86 45.05 o 20 0 2 528.59 527.78 35.89 o 22 0 2 4514.31 4201.99 136.44 o 24 0 2 15634.21 15411.90 327.39 o 26 0 2 1966.38 2235.06 129.47 o 28 0 2 5907.69 6233.67 192.86 o 30 0 2 3.73 -18.38 26.48 o 32 0 2 1685.98 2003.28 185.00 o 34 0 2 414.82 411.94 73.31 o 36 0 2 5.62 35.12 38.73 o 38 0 2 1007.66 1152.02 134.17 o -37 1 2 195.25 146.56 42.64 o -35 1 2 93.23 23.37 30.79 o -33 1 2 108.66 84.92 35.31 o -31 1 2 294.54 274.07 40.50 o -29 1 2 55.73 65.71 22.10 o -27 1 2 194.47 201.19 28.70 o -25 1 2 2732.73 2879.67 79.07 o -23 1 2 474.64 439.69 32.18 o -21 1 2 1718.70 1721.66 49.96 o -19 1 2 725.83 769.67 34.03 o -17 1 2 255.09 231.15 16.86 o -15 1 2 6900.40 7222.54 98.36 o -13 1 2 1381.09 1377.99 37.88 o -11 1 2 591.45 578.21 25.13 o -9 1 2 35928.21 37082.35 347.63 o -7 1 2 4318.60 4201.79 56.13 o -5 1 2 31358.42 30519.57 272.95 o -3 1 2 69428.49 67949.79 652.67 o -1 1 2 2183.30 1979.29 35.48 o 1 1 2 192.01 154.65 10.27 o 3 1 2 4491.64 4329.07 54.23 o 5 1 2 28551.90 27277.37 293.57 o 7 1 2 10732.06 10256.62 129.25 o 9 1 2 9584.03 9701.27 124.26 o 11 1 2 265.38 219.98 13.61 o 13 1 2 449.12 432.13 20.02 o 15 1 2 918.86 958.92 32.57 o 17 1 2 30.80 23.29 6.77 o 19 1 2 572.75 537.17 27.56 o 21 1 2 4.76 0.79 11.39 o 23 1 2 44.71 23.28 11.00 o 25 1 2 152.08 156.89 24.94 o 27 1 2 58.40 35.14 23.96 o 29 1 2 836.73 829.45 59.43 o 31 1 2 20.08 30.62 27.19 o 33 1 2 635.92 644.93 57.34 o 35 1 2 21.14 78.90 28.33 o 37 1 2 939.35 922.84 95.89 o -36 2 2 168.69 117.12 42.27 o -34 2 2 26.93 30.22 33.44 o -32 2 2 96.47 43.43 32.76 o -30 2 2 63.52 21.13 26.91 o -28 2 2 439.47 487.91 52.56 o -26 2 2 6460.46 6496.60 144.62 o -24 2 2 652.81 666.31 47.93 o -22 2 2 3938.62 3978.95 122.06 o -20 2 2 2498.74 2532.80 80.30 o -18 2 2 219.62 267.06 19.57 o -16 2 2 1412.04 1502.25 51.10 o -14 2 2 5947.83 6230.14 86.17 o -12 2 2 156.79 130.61 11.73 o -10 2 2 325.78 413.14 18.96 o -8 2 2 7998.84 8064.85 100.42 o -6 2 2 19.41 3.17 5.95 o -4 2 2 10603.69 10698.87 132.47 o -2 2 2 1664.58 1645.22 35.06 o 0 2 2 142.63 77.92 8.01 o 2 2 2 174.82 135.50 10.32 o 4 2 2 12089.98 11689.25 114.98 o 6 2 2 1759.03 1612.43 34.95 o 8 2 2 8559.90 8374.08 103.66 o 10 2 2 18.91 21.33 6.16 o 12 2 2 335.61 249.86 20.05 o 14 2 2 1654.82 1858.61 51.00 o 16 2 2 4672.65 5115.77 99.66 o 18 2 2 160.78 149.30 22.91 o 20 2 2 62.46 21.67 12.61 o 22 2 2 937.96 923.84 49.32 o 24 2 2 2265.47 2375.00 103.09 o 26 2 2 880.78 932.02 60.05 o 28 2 2 310.36 283.95 40.78 o 30 2 2 9.39 43.40 24.83 o 32 2 2 1349.54 1285.04 84.15 o 34 2 2 167.53 105.50 33.75 o 36 2 2 326.93 330.40 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