#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237974.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_2237974_Fobs loop_ _publ_author_name 'Rose, Bradley D.' 'Zakharov, Lev N.' 'Haley, Michael M.' _publ_section_title ; 6,12-Bis[(tricyclohexylsilyl)ethynyl]indeno[1,2-b]fluorene ; _journal_coeditor_code PK2470 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o890 _journal_volume 69 _journal_year 2013 _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 103.017 _cell_angle_gamma 90.000 _cell_length_a 20.2191 _cell_length_b 7.2461 _cell_length_c 33.8850 _exptl_crystal_F_000 1856.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file pk2470Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mh85 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 404.39 _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 2 0 0 369.91 235.99 57.17 o 4 0 0 74873.09 73991.83 918.53 o 6 0 0 13207.52 13018.91 541.35 o 8 0 0 3162.89 3580.08 231.39 o 10 0 0 252.61 141.07 116.50 o 12 0 0 710.78 662.05 156.11 o 14 0 0 13982.19 12166.47 453.63 o 16 0 0 1247.69 438.20 330.36 o 18 0 0 556.83 215.52 300.73 o 20 0 0 4202.14 3174.80 595.91 o 22 0 0 419.80 272.78 379.10 o 1 1 0 1309.73 1198.70 65.69 o 3 1 0 25208.33 26935.74 263.05 o 5 1 0 6723.77 7155.47 178.69 o 7 1 0 51090.37 53257.46 594.21 o 9 1 0 2548.65 2612.15 157.85 o 11 1 0 1652.66 1660.12 144.32 o 13 1 0 6101.36 5767.94 246.83 o 15 1 0 144.72 134.91 134.01 o 17 1 0 1624.84 1696.32 310.56 o 19 1 0 4.14 -157.90 205.83 o 21 1 0 214.71 96.78 237.73 o 23 1 0 783.99 909.54 403.69 o 0 2 0 3371.06 3326.66 231.60 o 2 2 0 3313.14 3471.00 134.10 o 4 2 0 5691.04 6100.54 187.10 o 6 2 0 48248.53 48451.61 481.57 o 8 2 0 5031.42 5463.25 213.31 o 10 2 0 2022.22 2723.24 179.35 o 12 2 0 996.79 1105.54 137.04 o 14 2 0 2506.42 2922.39 236.92 o 16 2 0 688.30 673.72 223.80 o 18 2 0 1780.25 1011.26 308.41 o 20 2 0 279.97 193.42 230.82 o 22 2 0 921.93 1019.33 308.15 o 1 3 0 67.98 24.52 108.12 o 3 3 0 492.08 546.71 98.24 o 5 3 0 1346.59 1524.46 136.77 o 7 3 0 4192.16 4350.25 211.10 o 9 3 0 816.75 768.22 130.65 o 11 3 0 629.16 892.14 139.64 o 13 3 0 665.46 681.61 146.40 o 15 3 0 543.25 549.79 169.39 o 17 3 0 14.73 -204.97 267.17 o 19 3 0 68.95 -42.71 198.98 o 21 3 0 1129.99 739.09 298.24 o 0 4 0 2450.49 2121.95 188.59 o 2 4 0 43.73 -7.80 74.75 o 4 4 0 2893.35 3260.19 179.76 o 6 4 0 366.60 474.37 100.80 o 8 4 0 267.20 292.19 105.35 o 10 4 0 23.69 135.23 103.56 o 12 4 0 532.74 469.06 136.86 o 14 4 0 44.86 116.87 139.22 o 16 4 0 92.96 24.72 322.08 o 18 4 0 53.22 59.94 210.90 o 20 4 0 466.17 775.89 355.11 o 1 5 0 894.76 753.23 167.79 o 3 5 0 2065.74 2075.70 228.81 o 5 5 0 10.00 114.76 133.68 o 7 5 0 8293.40 8198.68 343.94 o 9 5 0 41.02 -100.58 114.51 o 11 5 0 924.00 858.07 175.76 o 13 5 0 664.07 933.58 198.50 o 15 5 0 301.12 319.53 189.89 o 17 5 0 1354.56 1714.50 328.78 o 19 5 0 5.60 299.30 266.97 o 0 6 0 608.34 481.93 247.69 o 2 6 0 1886.36 1712.39 240.42 o 4 6 0 2222.51 2246.70 289.82 o 6 6 0 161.37 134.47 146.68 o 8 6 0 108.40 -161.70 140.68 o 10 6 0 4041.71 4138.22 340.12 o 12 6 0 91.39 316.02 190.82 o 14 6 0 1117.19 1416.23 292.67 o 16 6 0 234.37 200.08 508.07 o 1 7 0 2927.19 2829.72 409.31 o 3 7 0 102.40 249.95 229.13 o 5 7 0 139.43 243.73 219.90 o 7 7 0 91.63 461.39 239.19 o 9 7 0 924.46 968.74 273.48 o 11 7 0 820.25 554.37 287.47 o 13 7 0 1802.11 1903.60 422.37 o 0 8 0 738.21 1065.70 553.07 o 2 8 0 52.31 -199.03 204.19 o 4 8 0 36.10 311.50 241.46 o 6 8 0 362.07 216.36 222.05 o 8 8 0 53.67 316.76 237.14 o -23 1 1 41.37 -96.93 272.37 o -21 1 1 1503.45 1807.76 355.05 o -19 1 1 200.33 476.43 233.04 o -17 1 1 968.61 1193.60 301.02 o -15 1 1 5261.18 5112.34 336.61 o -13 1 1 112.17 262.98 90.87 o -11 1 1 3809.52 3690.11 188.83 o -9 1 1 255.22 324.76 90.47 o -7 1 1 8963.02 9290.99 215.13 o -5 1 1 66.17 68.88 84.10 o -3 1 1 26652.66 26928.55 306.93 o -1 1 1 5378.17 5233.70 99.96 o 1 1 1 5044.88 4570.82 101.15 o 3 1 1 3574.10 3717.10 125.80 o 5 1 1 23288.86 21899.75 368.19 o 7 1 1 847.00 806.17 117.94 o 9 1 1 14026.68 14508.53 303.50 o 11 1 1 1620.92 1809.11 153.62 o 13 1 1 3800.07 4197.67 223.08 o 15 1 1 1967.85 2113.07 261.14 o 17 1 1 818.92 905.97 262.63 o 19 1 1 0.09 67.08 217.10 o 21 1 1 81.00 -284.59 224.72 o 23 1 1 81.97 207.53 248.93 o -22 2 1 8.42 171.61 239.90 o -20 2 1 0.08 413.97 254.96 o -18 2 1 552.27 223.08 236.30 o -16 2 1 754.41 667.63 246.42 o -14 2 1 457.22 460.75 130.85 o -12 2 1 1774.72 2517.42 181.64 o -10 2 1 8.99 64.10 85.23 o -8 2 1 3851.14 4026.75 191.21 o -6 2 1 40.47 48.71 85.84 o -4 2 1 32.76 36.63 88.65 o -2 2 1 1195.73 1168.19 100.31 o 0 2 1 602.89 721.55 90.49 o 2 2 1 3748.39 3862.56 141.05 o 4 2 1 5979.67 6315.31 188.38 o 6 2 1 2604.80 3224.03 167.58 o 8 2 1 426.91 208.17 100.52 o 10 2 1 22.59 2.42 83.52 o 12 2 1 97.88 72.08 91.03 o 14 2 1 535.26 520.46 153.91 o 16 2 1 146.70 -83.82 151.77 o 18 2 1 785.99 1278.32 291.35 o 20 2 1 55.03 91.63 220.81 o 22 2 1 1.01 388.65 305.82 o -21 3 1 1358.30 1840.04 347.58 o -19 3 1 218.35 -46.50 206.57 o -17 3 1 949.92 879.43 260.41 o -15 3 1 142.72 -72.96 140.38 o -13 3 1 1075.25 1006.48 162.17 o -11 3 1 565.19 524.28 113.33 o -9 3 1 234.90 199.47 98.10 o -7 3 1 1421.85 1391.55 152.53 o -5 3 1 0.43 -16.55 77.68 o -3 3 1 782.90 654.40 99.56 o -1 3 1 49.00 133.75 75.37 o 1 3 1 3588.52 3606.60 150.73 o 3 3 1 1872.99 1849.40 133.31 o 5 3 1 1732.29 1990.69 147.24 o 7 3 1 3945.41 4134.11 206.19 o 9 3 1 496.56 617.90 126.14 o 11 3 1 304.93 237.45 98.56 o 13 3 1 239.45 431.97 130.73 o 15 3 1 2.24 132.25 138.71 o 17 3 1 2.36 120.34 174.96 o 19 3 1 953.30 731.41 324.41 o 21 3 1 36.15 643.74 250.41 o -20 4 1 10.12 122.85 446.91 o -18 4 1 194.53 88.58 214.86 o -16 4 1 63.26 25.21 156.74 o -14 4 1 17.22 160.08 134.28 o -12 4 1 1367.33 1419.43 168.22 o -10 4 1 0.27 57.10 104.59 o -8 4 1 4079.07 4357.14 234.53 o -6 4 1 361.82 357.48 96.18 o -4 4 1 26.08 14.87 78.18 o -2 4 1 230.04 295.65 82.35 o 0 4 1 384.17 246.80 80.22 o 2 4 1 117.37 119.43 80.27 o 4 4 1 273.63 278.73 93.96 o 6 4 1 1982.76 1855.13 158.74 o 8 4 1 479.86 648.87 121.96 o 10 4 1 3348.62 3322.97 270.79 o 12 4 1 500.79 312.09 186.67 o 14 4 1 1611.03 1356.97 223.08 o 16 4 1 13.67 33.30 178.64 o 18 4 1 60.34 -122.26 178.50 o 20 4 1 86.07 171.53 384.42 o -19 5 1 184.81 277.83 310.46 o -17 5 1 138.01 178.19 286.10 o -15 5 1 93.47 347.63 284.81 o -13 5 1 5.77 108.86 155.23 o -11 5 1 1815.82 2078.09 219.13 o -9 5 1 62.43 145.36 123.04 o -7 5 1 2056.78 2418.54 246.21 o -5 5 1 140.80 214.40 140.39 o -3 5 1 1797.89 1839.51 215.86 o -1 5 1 554.64 723.10 160.04 o 1 5 1 96.09 96.17 130.62 o 3 5 1 4.47 20.00 134.33 o 5 5 1 384.05 534.08 135.71 o 7 5 1 1318.27 1682.78 186.31 o 9 5 1 153.01 267.27 162.68 o 11 5 1 139.86 244.06 217.78 o 13 5 1 80.52 65.80 150.96 o 15 5 1 17.01 108.66 218.74 o 17 5 1 2.11 430.03 248.57 o -16 6 1 18.85 179.51 376.54 o -14 6 1 648.04 642.64 419.02 o -12 6 1 332.34 527.82 205.95 o -10 6 1 539.08 264.20 157.63 o -8 6 1 2332.74 2349.06 262.06 o -6 6 1 20.01 -56.70 141.26 o -4 6 1 3750.64 3631.84 312.75 o -2 6 1 114.53 -91.03 132.14 o 0 6 1 2597.50 2503.62 272.60 o 2 6 1 1146.94 1135.32 204.17 o 4 6 1 59.54 263.88 157.50 o 6 6 1 1229.04 1153.63 229.53 o 8 6 1 145.57 50.63 154.48 o 10 6 1 1003.55 696.26 200.21 o 12 6 1 611.49 464.78 205.77 o 14 6 1 114.05 -54.94 239.12 o 16 6 1 904.35 643.28 302.53 o -13 7 1 136.17 772.14 263.86 o -11 7 1 31.58 204.68 282.57 o -9 7 1 141.13 436.21 212.75 o -7 7 1 472.50 434.48 222.11 o -5 7 1 6.33 -195.79 256.58 o -3 7 1 14.47 97.67 183.83 o -1 7 1 1050.96 858.75 296.23 o 1 7 1 24.91 234.94 220.38 o 3 7 1 2643.33 3320.88 428.99 o 5 7 1 10.78 56.27 205.45 o 7 7 1 57.43 -62.22 195.07 o 9 7 1 0.75 54.13 231.56 o 11 7 1 0.34 295.81 318.67 o 13 7 1 1.02 -229.49 271.55 o -8 8 1 151.95 93.33 230.08 o -6 8 1 105.18 210.64 228.42 o -4 8 1 706.10 967.63 367.29 o -2 8 1 474.93 574.86 379.15 o 0 8 1 0.49 -33.02 260.41 o 2 8 1 477.90 580.82 369.28 o 4 8 1 143.85 -22.36 230.54 o 6 8 1 952.08 1580.26 315.55 o 8 8 1 29.59 61.52 224.23 o -22 0 2 14.76 319.58 337.13 o -20 0 2 818.87 761.73 366.81 o -18 0 2 1104.60 836.95 391.86 o -16 0 2 121.90 320.96 301.37 o -14 0 2 7949.92 7641.50 370.51 o -12 0 2 45.53 96.64 115.71 o -10 0 2 31.41 76.20 155.66 o -8 0 2 347.29 355.10 131.25 o -6 0 2 2836.19 2361.58 164.47 o -4 0 2 1.54 70.20 82.20 o -2 0 2 10170.14 11742.79 227.86 o 2 0 2 54616.07 55418.02 503.75 o 4 0 2 2.94 -127.76 85.17 o 6 0 2 9673.82 8867.23 272.62 o 8 0 2 1626.64 1516.65 172.45 o 10 0 2 7275.85 7063.13 308.52 o 12 0 2 6896.93 6902.63 336.92 o 14 0 2 23.92 512.34 220.85 o 16 0 2 502.22 606.54 342.85 o 18 0 2 771.40 1076.30 405.14 o 20 0 2 38.33 130.10 317.66 o 22 0 2 1171.21 1725.94 523.59 o -23 1 2 438.84 474.18 291.51 o -21 1 2 4.39 -24.47 237.97 o -19 1 2 4.11 143.69 232.63 o -17 1 2 1388.14 1481.51 303.31 o -15 1 2 4695.84 4311.22 304.37 o -13 1 2 71.20 51.55 103.35 o -11 1 2 8883.08 9369.16 267.95 o -9 1 2 39.79 15.10 87.58 o -7 1 2 20.83 -82.03 75.15 o -5 1 2 37.18 60.64 80.87 o -3 1 2 11442.12 11550.72 176.25 o -1 1 2 15079.17 13932.54 150.23 o 1 1 2 5527.71 4890.62 114.93 o 3 1 2 143857.91 156095.33 786.25 o 5 1 2 3165.10 3450.33 146.80 o 7 1 2 693.09 618.65 108.58 o 9 1 2 1267.42 1322.29 125.24 o 11 1 2 201.57 101.86 118.92 o 13 1 2 1451.16 1258.73 143.05 o 15 1 2 1341.84 1158.68 270.78 o 17 1 2 3.60 71.18 199.70 o 19 1 2 431.39 667.84 280.44 o 21 1 2 285.03 -322.31 214.88 o -22 2 2 274.54 196.35 337.79 o -20 2 2 9.27 -59.92 213.41 o -18 2 2 8.65 241.91 220.14 o -16 2 2 514.37 738.69 201.97 o -14 2 2 58.08 216.44 120.34 o -12 2 2 2490.77 2793.18 183.58 o -10 2 2 175.23 394.76 91.09 o -8 2 2 23869.57 24709.50 374.41 o -6 2 2 3718.53 4054.99 174.62 o -4 2 2 1567.37 1575.02 130.99 o -2 2 2 25.88 -36.21 71.91 o 0 2 2 1570.54 1657.55 121.78 o 2 2 2 5156.81 5123.90 153.90 o 4 2 2 29.63 -87.24 78.96 o 6 2 2 27783.14 28598.63 383.06 o 8 2 2 25087.78 27492.28 404.98 o 10 2 2 269.27 324.70 100.48 o 12 2 2 3210.77 3457.43 211.27 o 14 2 2 1246.62 1602.85 188.74 o 16 2 2 2262.73 2288.94 301.85 o 18 2 2 1107.00 1137.33 276.87 o 20 2 2 1682.80 1366.88 312.96 o 22 2 2 1386.28 1430.28 348.96 o -21 3 2 754.91 424.09 259.80 o -19 3 2 21.72 145.04 233.23 o -17 3 2 621.61 473.28 239.18 o -15 3 2 673.32 517.96 154.43 o -13 3 2 0.00 -159.67 106.45 o -11 3 2 258.93 487.05 111.01 o -9 3 2 2203.57 2247.01 172.30 o -7 3 2 1862.92 1983.61 157.54 o -5 3 2 1021.15 1153.41 122.33 o -3 3 2 1713.82 1856.13 136.62 o -1 3 2 7837.28 7359.98 222.60 o 1 3 2 1391.98 1269.26 113.63 o 3 3 2 1027.14 1148.25 115.89 o 5 3 2 693.93 679.59 107.73 o 7 3 2 1247.89 1266.65 149.99 o 9 3 2 3748.93 4371.50 229.13 o 11 3 2 985.72 1167.64 141.58 o 13 3 2 390.96 410.17 122.38 o 15 3 2 127.98 -28.81 170.53 o 17 3 2 0.66 -88.01 177.34 o 19 3 2 494.76 453.37 248.57 o 21 3 2 160.95 85.84 253.81 o -20 4 2 80.88 -121.41 213.48 o -18 4 2 665.76 712.25 257.29 o -16 4 2 46.40 -40.06 149.66 o -14 4 2 5.45 27.40 150.90 o -12 4 2 43.81 181.08 125.70 o -10 4 2 557.37 575.39 124.19 o -8 4 2 3077.05 3174.03 203.37 o -6 4 2 394.62 304.86 94.42 o -4 4 2 664.90 629.76 105.90 o -2 4 2 3278.27 3363.12 162.16 o 0 4 2 810.47 1049.94 103.70 o 2 4 2 253.66 308.05 82.07 o 4 4 2 108.07 92.61 81.72 o 6 4 2 5516.14 5414.29 236.05 o 8 4 2 1022.65 1125.60 144.05 o 10 4 2 220.38 213.04 116.22 o 12 4 2 1713.01 1557.48 180.87 o 14 4 2 188.94 174.90 173.39 o 16 4 2 651.08 421.60 200.21 o 18 4 2 437.60 8.92 222.41 o 20 4 2 66.31 394.76 450.83 o -19 5 2 80.77 251.96 255.38 o -17 5 2 50.18 -59.05 220.65 o -15 5 2 849.61 837.58 220.92 o -13 5 2 63.86 91.68 152.74 o -11 5 2 621.85 409.07 153.14 o -9 5 2 528.21 565.94 159.75 o -7 5 2 3584.30 3582.86 312.95 o -5 5 2 498.95 570.85 159.60 o -3 5 2 299.13 87.16 132.89 o -1 5 2 321.03 514.48 140.54 o 1 5 2 403.48 377.79 154.36 o 3 5 2 162.61 -31.94 102.99 o 5 5 2 3812.17 3732.11 254.94 o 7 5 2 35.24 -17.58 114.05 o 9 5 2 465.82 149.22 141.90 o 11 5 2 1164.97 1213.89 203.19 o 13 5 2 495.57 817.96 227.82 o 15 5 2 157.20 476.29 235.40 o 17 5 2 1.99 -83.83 205.77 o -16 6 2 37.72 207.88 266.05 o -14 6 2 13.33 306.56 280.25 o -12 6 2 599.26 695.47 284.24 o -10 6 2 84.97 398.32 193.05 o -8 6 2 3823.07 3563.34 351.79 o -6 6 2 117.58 272.47 170.33 o -4 6 2 522.64 230.86 148.91 o -2 6 2 440.38 236.58 165.88 o 0 6 2 1029.71 969.14 200.63 o 2 6 2 26.55 71.82 154.87 o 4 6 2 1627.77 1896.73 329.69 o 6 6 2 12.04 9.19 200.02 o 8 6 2 488.42 568.13 185.38 o 10 6 2 94.14 265.31 171.26 o 12 6 2 263.50 534.31 214.84 o 14 6 2 439.17 111.33 228.12 o 16 6 2 65.15 110.14 248.62 o -13 7 2 888.74 765.11 262.28 o -11 7 2 644.73 722.00 255.03 o -9 7 2 1399.69 1361.07 272.38 o -7 7 2 42.90 -218.15 157.36 o -5 7 2 1238.47 1660.46 279.14 o -3 7 2 724.22 848.01 244.51 o -1 7 2 2088.86 2104.36 323.96 o 1 7 2 3172.99 2821.61 397.19 o 3 7 2 1149.00 930.36 237.07 o 5 7 2 20.53 55.42 209.47 o 7 7 2 0.39 -39.46 223.93 o 9 7 2 246.68 536.97 269.15 o 11 7 2 198.35 -324.58 273.29 o 13 7 2 510.68 523.43 656.75 o -8 8 2 249.95 -266.32 213.49 o -6 8 2 5.35 -49.62 225.87 o -4 8 2 1346.34 1056.28 323.84 o -2 8 2 1.38 -38.96 255.36 o 0 8 2 40.68 -235.85 245.58 o 2 8 2 637.69 1037.37 310.35 o 4 8 2 2.39 -134.07 369.72 o 6 8 2 39.15 -303.84 221.09 o 8 8 2 164.08 -139.88 238.90 o -23 1 3 316.69 269.11 462.50 o -21 1 3 271.95 138.38 243.43 o -19 1 3 603.62 651.85 266.67 o -17 1 3 218.17 -65.98 306.97 o -15 1 3 269.75 326.00 137.78 o -13 1 3 1316.98 1444.24 165.76 o -11 1 3 914.02 1039.92 119.14 o -9 1 3 96.32 108.04 81.98 o -7 1 3 1465.79 1349.31 112.91 o -5 1 3 269.05 278.51 83.36 o -3 1 3 15488.12 15760.74 216.65 o -1 1 3 26465.23 24788.97 198.54 o 1 1 3 22568.08 22936.59 213.64 o 3 1 3 12220.78 12191.70 195.48 o 5 1 3 31034.31 29570.75 324.57 o 7 1 3 8062.47 7949.86 229.13 o 9 1 3 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