#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208762.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_2208762_Fobs loop_ _publ_author_name 'Huang, Ping-Hsin' 'Shen, Jiun-Yi' 'Huang, Tai-Hsiang' 'Wen, Yuh-Sheng' 'Lu, Kwa-Nan' _publ_section_title ; N-(2',7'-Di-tert-butyl-9,9'-spirobifluoren-2-yl)aniline ; _journal_coeditor_code WW6477 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1358 _journal_page_last o1359 _journal_volume 62 _journal_year 2006 _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 120.042 _cell_angle_gamma 90.000 _cell_length_a 43.9708 _cell_length_b 11.0785 _cell_length_c 27.6079 _exptl_crystal_F_000 4448.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file ww6477Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' i7035 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 788.72 _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 0 188.47 9.59 23.89 o 4 0 0 212.52 182.57 47.20 o 6 0 0 23239.71 21682.38 338.63 o 8 0 0 88333.69 83143.30 1174.01 o 10 0 0 3322.98 3203.40 260.01 o 12 0 0 14483.28 12634.23 444.93 o 14 0 0 5774.36 5937.06 266.79 o 16 0 0 24254.88 27236.38 652.52 o 18 0 0 5611.66 5359.05 292.79 o 20 0 0 5893.69 6226.83 329.10 o 22 0 0 29018.06 29284.33 628.60 o 24 0 0 16044.22 15545.45 610.69 o 26 0 0 70.26 67.21 169.23 o 28 0 0 0.58 183.54 237.73 o 30 0 0 2066.58 1794.25 475.96 o 32 0 0 1445.91 1847.82 511.26 o 34 0 0 254.48 618.12 533.74 o 36 0 0 164.82 -200.41 423.33 o 38 0 0 125.82 -45.71 463.41 o 40 0 0 453.90 30.94 533.75 o 42 0 0 4321.24 4091.88 1141.17 o 44 0 0 18.78 -329.79 501.37 o 1 1 0 3084.29 2609.78 82.63 o 3 1 0 36622.59 32642.75 379.29 o 5 1 0 14320.26 12342.35 204.59 o 7 1 0 20879.88 18446.60 309.92 o 9 1 0 3869.69 3407.79 168.74 o 11 1 0 541.66 548.52 110.39 o 13 1 0 2185.91 2126.69 156.68 o 15 1 0 4363.33 4438.16 180.29 o 17 1 0 2400.48 2789.26 167.19 o 19 1 0 8582.31 8944.81 255.14 o 21 1 0 191.75 126.71 85.60 o 23 1 0 1784.75 2024.97 161.01 o 25 1 0 636.46 461.43 144.87 o 27 1 0 2038.89 2548.89 286.94 o 29 1 0 26.71 31.99 175.23 o 31 1 0 6942.90 7706.03 590.90 o 33 1 0 5435.76 5367.64 609.05 o 35 1 0 4333.28 4425.52 596.41 o 37 1 0 574.56 733.15 444.80 o 39 1 0 5950.63 6097.45 878.28 o 41 1 0 1460.34 1512.66 1098.93 o 43 1 0 1739.02 2202.60 655.40 o 45 1 0 528.25 420.49 497.90 o 0 2 0 164960.09 156898.81 1679.07 o 2 2 0 43230.45 39149.80 456.77 o 4 2 0 899.85 751.80 99.35 o 6 2 0 44471.91 40700.63 654.00 o 8 2 0 11339.22 10612.76 260.43 o 10 2 0 24.11 37.34 72.07 o 12 2 0 49618.85 48722.05 620.77 o 14 2 0 111.51 14.19 65.97 o 16 2 0 27365.75 29160.88 498.82 o 18 2 0 2947.45 3491.97 185.74 o 20 2 0 939.98 826.18 113.76 o 22 2 0 1259.93 1211.83 132.79 o 24 2 0 2217.86 1851.39 187.60 o 26 2 0 915.34 874.72 192.29 o 28 2 0 385.79 323.85 205.20 o 30 2 0 1859.25 1495.66 334.53 o 32 2 0 2594.70 2631.34 471.50 o 34 2 0 685.56 636.85 295.00 o 36 2 0 6216.65 5429.40 664.93 o 38 2 0 776.73 1220.54 510.26 o 40 2 0 287.94 88.70 363.42 o 42 2 0 541.40 1000.98 552.20 o 44 2 0 2.95 319.88 450.30 o 1 3 0 84.16 58.72 82.38 o 3 3 0 374.13 355.49 108.70 o 5 3 0 87.59 52.19 97.42 o 7 3 0 53.27 58.15 93.34 o 9 3 0 8386.21 7634.80 227.77 o 11 3 0 14.03 -7.46 66.82 o 13 3 0 5246.56 5453.71 200.47 o 15 3 0 96.41 98.07 76.85 o 17 3 0 388.48 433.10 95.38 o 19 3 0 10399.93 10660.65 278.53 o 21 3 0 3513.45 3147.98 198.11 o 23 3 0 3102.69 3150.99 228.62 o 25 3 0 652.74 667.51 169.18 o 27 3 0 0.00 13.70 149.19 o 29 3 0 6930.81 7303.94 576.70 o 31 3 0 245.33 37.20 260.31 o 33 3 0 322.80 316.80 275.65 o 35 3 0 1751.14 1340.40 406.33 o 37 3 0 479.53 441.18 326.01 o 39 3 0 2410.04 2276.67 646.88 o 41 3 0 5150.03 5634.94 934.38 o 43 3 0 77.54 -210.61 408.70 o 0 4 0 68218.80 62549.14 2743.63 o 2 4 0 278.34 165.36 99.58 o 4 4 0 27348.66 26480.10 538.82 o 6 4 0 941.16 709.89 153.99 o 8 4 0 26747.73 26021.79 507.09 o 10 4 0 9264.22 9747.65 282.76 o 12 4 0 4122.88 3936.45 169.40 o 14 4 0 5332.50 5263.78 240.03 o 16 4 0 1899.59 1811.93 163.26 o 18 4 0 684.14 641.11 122.07 o 20 4 0 8878.69 9870.31 299.50 o 22 4 0 3072.21 3074.27 217.51 o 24 4 0 196.49 276.62 127.46 o 26 4 0 2828.60 2997.05 292.83 o 28 4 0 2588.25 2065.95 341.65 o 30 4 0 979.76 754.41 286.42 o 32 4 0 553.53 101.26 273.20 o 34 4 0 1832.61 1911.64 454.51 o 36 4 0 531.91 321.07 313.56 o 38 4 0 2735.89 2216.40 509.07 o 40 4 0 47.27 34.37 448.98 o 42 4 0 633.68 1380.00 621.11 o 1 5 0 120.89 334.66 100.81 o 3 5 0 37803.95 40279.35 551.51 o 5 5 0 44261.20 45957.40 567.65 o 7 5 0 174.85 139.07 86.67 o 9 5 0 5942.89 5764.97 236.72 o 11 5 0 3186.66 3367.86 195.73 o 13 5 0 15847.99 17518.23 359.18 o 15 5 0 4836.07 4963.07 242.38 o 17 5 0 7066.20 7662.88 293.32 o 19 5 0 237.64 298.24 119.32 o 21 5 0 653.69 577.98 142.84 o 23 5 0 415.66 419.39 149.86 o 25 5 0 1874.62 2011.51 288.88 o 27 5 0 33.26 306.03 191.64 o 29 5 0 202.41 83.40 208.53 o 31 5 0 59.28 87.02 239.48 o 33 5 0 177.34 49.74 254.35 o 35 5 0 2871.10 2247.42 524.00 o 37 5 0 386.06 404.88 360.52 o 39 5 0 624.52 586.44 380.34 o 41 5 0 361.65 168.34 349.28 o 0 6 0 2577.86 3453.15 265.53 o 2 6 0 296.00 190.67 93.26 o 4 6 0 3.51 40.32 82.52 o 6 6 0 7619.57 8180.51 290.82 o 8 6 0 10537.63 10367.64 316.35 o 10 6 0 5869.16 6415.69 279.25 o 12 6 0 1371.95 1683.46 164.28 o 14 6 0 711.45 673.06 136.71 o 16 6 0 0.04 -6.29 105.40 o 18 6 0 36.42 75.39 116.08 o 20 6 0 7.61 14.08 123.18 o 22 6 0 9.18 0.71 133.85 o 24 6 0 1.42 137.72 148.35 o 26 6 0 20022.98 19645.73 742.63 o 28 6 0 15.98 -106.78 192.00 o 30 6 0 410.71 341.35 260.39 o 32 6 0 4953.24 4803.47 697.68 o 34 6 0 2297.81 2120.20 538.94 o 36 6 0 37.14 324.87 341.61 o 38 6 0 562.92 362.94 375.50 o 40 6 0 566.15 854.45 438.35 o 1 7 0 301.08 430.20 109.96 o 3 7 0 1004.51 971.62 140.45 o 5 7 0 97.81 1.03 92.48 o 7 7 0 3786.40 3908.21 239.41 o 9 7 0 600.98 666.91 140.72 o 11 7 0 3086.98 2630.39 215.37 o 13 7 0 0.40 -87.77 109.44 o 15 7 0 1869.45 2103.09 218.23 o 17 7 0 4320.59 3987.98 277.48 o 19 7 0 11940.27 12307.03 427.23 o 21 7 0 119.87 143.06 142.84 o 23 7 0 1512.22 1311.05 237.69 o 25 7 0 517.41 369.58 210.52 o 27 7 0 11.03 -150.07 199.14 o 29 7 0 3.89 -4.94 228.04 o 31 7 0 335.28 522.78 330.42 o 33 7 0 1286.04 698.13 355.24 o 35 7 0 138.58 582.02 381.85 o 37 7 0 559.23 513.90 390.14 o 0 8 0 4258.92 3996.83 359.02 o 2 8 0 36.44 65.62 109.34 o 4 8 0 26.87 87.16 113.03 o 6 8 0 896.41 944.69 168.42 o 8 8 0 50.13 87.24 114.10 o 10 8 0 1387.50 1473.43 187.68 o 12 8 0 625.10 484.19 145.08 o 14 8 0 1319.31 956.10 164.96 o 16 8 0 3498.31 3139.72 268.60 o 18 8 0 19.53 33.76 163.72 o 20 8 0 11166.84 11202.19 547.86 o 22 8 0 5053.45 5184.63 474.81 o 24 8 0 43.27 96.94 219.05 o 26 8 0 297.23 335.85 259.08 o 28 8 0 74.38 84.45 247.63 o 30 8 0 1893.64 1740.46 474.09 o 32 8 0 486.21 180.07 316.18 o 34 8 0 3.76 -31.15 342.84 o 36 8 0 36.34 -26.03 356.41 o 1 9 0 3390.81 3813.10 376.18 o 3 9 0 577.23 481.05 176.64 o 5 9 0 1923.97 1327.68 242.59 o 7 9 0 2539.18 2978.50 344.02 o 9 9 0 1007.05 1126.00 217.96 o 11 9 0 653.91 629.28 195.46 o 13 9 0 8377.55 8260.13 448.35 o 15 9 0 8304.02 8499.24 457.13 o 17 9 0 1249.78 1207.20 243.87 o 19 9 0 6417.04 6647.97 451.86 o 21 9 0 0.06 227.35 189.59 o 23 9 0 222.18 297.40 212.54 o 25 9 0 3320.02 2997.27 425.57 o 27 9 0 86.65 20.92 280.29 o 29 9 0 1.80 111.10 292.22 o 31 9 0 9.90 68.52 310.94 o 33 9 0 831.67 719.93 393.08 o 0 10 0 23.90 128.68 258.55 o 2 10 0 6400.73 6084.78 483.02 o 4 10 0 20673.22 20299.66 730.23 o 6 10 0 1234.60 1080.10 237.72 o 8 10 0 4033.48 3688.38 355.41 o 10 10 0 28.39 87.08 155.48 o 12 10 0 4.72 126.74 174.96 o 14 10 0 66.18 78.39 178.27 o 16 10 0 45.04 49.92 193.92 o 18 10 0 2088.53 2203.41 324.10 o 20 10 0 3932.79 4250.14 425.31 o 22 10 0 3.14 132.82 223.75 o 24 10 0 62.25 31.39 238.59 o 26 10 0 33.27 59.83 271.36 o 28 10 0 27.86 97.87 285.78 o 1 11 0 969.01 838.39 239.86 o 3 11 0 1651.75 1257.33 253.74 o 5 11 0 2214.61 2400.34 328.98 o 7 11 0 2865.38 2373.55 349.76 o 9 11 0 4150.53 4295.60 403.20 o 11 11 0 7032.07 7551.04 512.48 o 13 11 0 598.71 526.56 246.85 o 15 11 0 598.78 704.93 244.74 o 17 11 0 1173.14 1337.27 307.30 o 19 11 0 220.76 348.52 249.25 o 21 11 0 3823.19 3493.11 449.76 o 23 11 0 54.72 111.20 278.07 o 0 12 0 259.60 533.30 274.59 o 2 12 0 646.83 527.81 207.65 o 4 12 0 609.77 531.16 205.66 o 6 12 0 5787.62 5597.95 494.99 o 8 12 0 896.15 805.23 249.42 o 10 12 0 526.19 779.14 266.59 o 12 12 0 134.60 108.88 214.65 o 14 12 0 2166.50 2168.47 391.94 o 16 12 0 1358.99 1025.64 323.61 o 18 12 0 1.35 -184.57 273.75 o 1 13 0 23.88 24.88 200.15 o 3 13 0 61.43 188.88 210.24 o 5 13 0 262.73 479.61 290.72 o 7 13 0 290.29 497.37 268.52 o -45 1 1 134.47 239.46 451.76 o -43 1 1 2719.18 2686.79 728.02 o -41 1 1 3943.70 3774.71 772.98 o -39 1 1 775.63 1009.55 479.27 o -37 1 1 345.32 -14.89 332.58 o -35 1 1 3333.88 2590.52 594.17 o -33 1 1 1320.91 1281.73 384.88 o -31 1 1 8446.24 7987.29 580.58 o -29 1 1 7983.03 7688.71 442.71 o -27 1 1 480.59 645.19 156.95 o -25 1 1 602.28 621.35 122.66 o -23 1 1 567.23 757.95 120.78 o -21 1 1 49.08 97.45 82.05 o -19 1 1 10774.84 11254.75 284.29 o -17 1 1 15749.11 15372.37 330.67 o -15 1 1 1370.95 955.19 115.01 o -13 1 1 15718.18 14660.46 400.80 o -11 1 1 11.55 1.12 88.15 o -9 1 1 32919.53 29866.40 410.03 o -7 1 1 246544.89 245834.14 1228.57 o -5 1 1 73071.12 67554.14 618.41 o -3 1 1 3072.47 2811.03 112.69 o -1 1 1 89056.24 85481.74 808.05 o 1 1 1 8110.25 6822.67 118.32 o 3 1 1 14479.85 12841.00 171.51 o 5 1 1 658.27 575.80 61.68 o 7 1 1 6019.49 5912.02 170.07 o 9 1 1 490.15 331.13 75.69 o 11 1 1 11645.68 10883.25 248.79 o 13 1 1 697.63 926.36 94.53 o 15 1 1 559.37 572.24 86.54 o 17 1 1 5.57 32.38 66.73 o 19 1 1 476.11 481.12 96.11 o 21 1 1 66.29 108.23 78.45 o 23 1 1 7715.13 7839.01 298.59 o 25 1 1 2355.90 2460.20 250.63 o 27 1 1 2.63 -47.05 160.67 o 29 1 1 2009.73 1534.24 319.40 o 31 1 1 214.22 437.62 251.13 o 33 1 1 7805.42 7681.78 608.67 o 35 1 1 87.85 19.48 218.55 o 37 1 1 0.53 232.52 337.83 o 39 1 1 816.14 979.31 477.16 o 41 1 1 543.53 820.33 490.17 o 43 1 1 411.52 344.47 455.26 o -44 2 1 466.70 704.19 490.82 o -42 2 1 6212.29 7576.27 1030.57 o -40 2 1 1736.60 1366.44 558.09 o -38 2 1 3623.43 2804.55 673.81 o -36 2 1 102.64 163.02 377.97 o -34 2 1 2.07 203.46 281.18 o -32 2 1 802.02 917.53 310.51 o -30 2 1 1664.43 1637.12 308.08 o -28 2 1 392.94 569.81 186.25 o -26 2 1 1783.60 1824.92 193.43 o -24 2 1 0.09 -73.85 83.13 o -22 2 1 267.92 239.87 91.43 o -20 2 1 26050.04 27264.46 434.89 o -18 2 1 5176.17 4710.13 200.73 o -16 2 1 3428.03 3366.47 185.01 o -14 2 1 4125.61 4487.38 205.51 o -12 2 1 2092.39 2233.16 174.27 o -10 2 1 67.39 23.80 92.03 o -8 2 1 29917.16 28561.52 483.46 o -6 2 1 14747.10 13548.14 323.13 o -4 2 1 167511.83 165888.36 2974.11 o -2 2 1 9.64 42.91 42.38 o 0 2 1 9409.34 8401.91 189.98 o 2 2 1 39837.97 36279.18 450.30 o 4 2 1 10939.76 9826.28 173.84 o 6 2 1 7476.28 7021.90 173.33 o 8 2 1 25245.31 24100.08 380.92 o 10 2 1 15843.16 14906.58 308.91 o 12 2 1 456.13 407.91 82.94 o 14 2 1 21219.06 21828.82 350.79 o 16 2 1 9058.04 9660.16 255.56 o 18 2 1 1292.86 1185.13 123.06 o 20 2 1 11671.69 12333.87 284.45 o 22 2 1 10227.21 10174.00 317.63 o 24 2 1 4742.39 4997.24 318.32 o 26 2 1 180.81 451.10 200.97 o 28 2 1 4329.44 3951.79 450.31 o 30 2 1 560.79 415.84 257.33 o 32 2 1 5490.40 6670.02 661.54 o 34 2 1 1698.76 1449.46 391.36 o 36 2 1 3749.76 4017.64 598.25 o 38 2 1 143.00 349.63 439.15 o 40 2 1 458.78 635.25 466.44 o 42 2 1 1674.31 1943.42 665.81 o -43 3 1 4.01 -238.21 408.54 o -41 3 1 282.21 346.98 465.42 o -39 3 1 568.85 158.71 389.66 o -37 3 1 1125.86 1129.76 402.63 o -35 3 1 87.99 -88.93 230.29 o -33 3 1 2119.54 2389.08 406.45 o -31 3 1 12.36 87.53 234.23 o -29 3 1 517.92 665.28 226.47 o -27 3 1 1000.73 816.56 197.18 o -25 3 1 1340.78 1603.29 191.44 o -23 3 1 60.86 40.33 97.97 o -21 3 1 105.52 96.58 89.65 o -19 3 1 2856.73 3631.62 188.75 o -17 3 1 26724.47 28577.08 418.90 o -15 3 1 22724.13 23574.79 395.37 o -13 3 1 2079.11 2213.12 152.49 o -11 3 1 6703.49 6522.29 214.12 o -9 3 1 14594.24 14666.44 325.28 o -7 3 1 31575.31 27486.58 535.02 o -5 3 1 5583.46 5302.13 253.86 o -3 3 1 204.72 166.29 75.03 o -1 3 1 1721.93 1433.27 150.19 o 1 3 1 6737.62 6463.54 247.39 o 3 3 1 17710.71 17124.48 349.31 o 5 3 1 24565.07 23739.81 389.82 o 7 3 1 520.59 435.73 77.11 o 9 3 1 4173.67 3822.09 168.56 o 11 3 1 2848.66 2929.88 161.38 o 13 3 1 275.40 295.05 86.76 o 15 3 1 2.39 -68.59 68.59 o 17 3 1 6130.02 5912.08 213.55 o 19 3 1 12214.64 12546.29 316.49 o 21 3 1 10.68 38.17 90.26 o 23 3 1 562.34 373.54 140.63 o 25 3 1 8208.02 7650.74 399.10 o 27 3 1 214.22 189.68 200.59 o 29 3 1 338.14 -16.05 198.26 o 31 3 1 3061.31 3401.60 527.88 o 33 3 1 245.68 419.08 300.06 o 35 3 1 1656.10 1165.03 383.65 o 37 3 1 6860.65 6015.60 714.47 o 39 3 1 1001.75 811.06 370.77 o 41 3 1 43.17 277.33 445.80 o 43 3 1 2319.07 2764.74 738.49 o -42 4 1 2011.20 2214.15 696.28 o -40 4 1 138.04 442.26 464.50 o -38 4 1 773.76 208.29 314.68 o -36 4 1 209.52 234.64 302.82 o -34 4 1 1226.42 872.63 367.58 o -32 4 1 1905.78 1628.15 368.05 o -30 4 1 15638.87 15847.68 775.75 o -28 4 1 2215.75 2003.58 304.24 o -26 4 1 3067.17 3419.60 270.21 o -24 4 1 2172.64 1969.32 194.73 o -22 4 1 500.97 447.09 125.34 o -20 4 1 711.71 658.98 124.34 o -18 4 1 9409.85 10216.61 308.54 o -16 4 1 334.19 526.23 115.66 o -14 4 1 4920.42 5632.52 208.76 o -12 4 1 563.62 578.59 117.20 o -10 4 1 5710.69 5815.95 237.85 o -8 4 1 76.84 96.45 114.65 o -6 4 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