#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/62/2206215.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_2206215_Fobs loop_ _publ_author_name 'Liu, Wei-Min' 'Zhu, You-Quan' 'Wang, Yi-Feng' 'Li, Gong-Chun' 'Yang, Hua-Zheng' _publ_section_title ; 4-(4-tert-Butylphenoxy)-2-chloropyrimidine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2040 _journal_page_last o2041 _journal_volume 61 _journal_year 2005 _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 114.510 _cell_angle_gamma 90.000 _cell_length_a 20.6923 _cell_length_b 12.4556 _cell_length_c 11.7923 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8027 _[local]_cod_data_source_file is6079Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040622B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 375.54 _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 0 469.70 393.27 21.51 o 4 0 0 141030.50 144371.45 3020.12 o 6 0 0 78476.91 87627.98 1834.68 o 8 0 0 284.18 377.68 35.23 o 10 0 0 23317.08 25555.61 579.51 o 12 0 0 2791.55 2926.71 113.91 o 14 0 0 6.60 12.85 41.58 o 16 0 0 1789.68 1706.48 102.22 o 18 0 0 284.73 247.02 66.70 o 20 0 0 248.40 138.60 70.89 o 22 0 0 0.64 9.38 76.66 o 1 1 0 5235.08 4021.27 219.30 o 3 1 0 7016.43 7234.71 94.95 o 5 1 0 58957.45 62599.67 1099.76 o 7 1 0 151.04 149.65 15.27 o 9 1 0 6574.28 7084.74 135.06 o 11 1 0 2216.51 2272.35 67.38 o 13 1 0 605.93 637.78 40.70 o 15 1 0 614.28 596.54 46.68 o 17 1 0 54.31 85.41 44.90 o 19 1 0 0.36 -20.81 43.82 o 21 1 0 51.91 36.88 74.06 o 23 1 0 0.53 32.97 53.69 o 0 2 0 1379.97 1349.64 25.93 o 2 2 0 1884.71 1864.97 25.96 o 4 2 0 171.85 204.56 12.83 o 6 2 0 1039.22 1043.28 27.28 o 8 2 0 275.38 319.86 16.66 o 10 2 0 321.47 359.19 23.82 o 12 2 0 94.25 69.93 28.51 o 14 2 0 249.23 247.04 33.75 o 16 2 0 229.15 243.46 39.71 o 18 2 0 298.05 153.67 51.83 o 20 2 0 46.10 35.47 42.80 o 22 2 0 12.73 55.32 49.56 o 1 3 0 785.02 806.03 14.93 o 3 3 0 1284.03 1174.51 21.44 o 5 3 0 751.03 839.70 33.63 o 7 3 0 1577.60 1802.57 40.11 o 9 3 0 390.65 502.82 27.74 o 11 3 0 6.03 -13.74 18.41 o 13 3 0 313.52 296.46 27.68 o 15 3 0 138.04 107.39 35.57 o 17 3 0 2.49 -46.17 50.10 o 19 3 0 37.59 25.65 41.68 o 21 3 0 13.07 27.05 45.70 o 0 4 0 1038.14 944.79 24.67 o 2 4 0 38.01 29.63 11.17 o 4 4 0 1364.61 1252.28 24.96 o 6 4 0 462.01 569.41 19.34 o 8 4 0 146.37 155.28 16.39 o 10 4 0 133.25 94.17 23.06 o 12 4 0 2.07 -11.24 20.46 o 14 4 0 590.34 562.96 33.07 o 16 4 0 11.03 -25.35 25.35 o 18 4 0 59.93 19.48 36.84 o 20 4 0 3.83 13.31 41.38 o 22 4 0 1.64 -43.42 49.45 o 1 5 0 3200.73 3399.63 45.95 o 3 5 0 558.04 622.11 17.12 o 5 5 0 4840.74 4788.48 65.26 o 7 5 0 96.55 97.59 14.05 o 9 5 0 1622.50 1686.39 50.55 o 11 5 0 169.89 137.75 22.98 o 13 5 0 9.17 14.49 23.20 o 15 5 0 200.84 224.73 29.60 o 17 5 0 115.68 39.76 30.06 o 19 5 0 12.90 -17.74 36.26 o 21 5 0 30.84 46.80 52.91 o 0 6 0 3547.64 3569.91 69.82 o 2 6 0 144.47 133.53 11.61 o 4 6 0 955.77 948.02 23.21 o 6 6 0 762.99 718.52 22.61 o 8 6 0 24.32 37.95 14.59 o 10 6 0 118.21 99.68 17.84 o 12 6 0 261.39 268.42 23.36 o 14 6 0 1.15 19.24 24.76 o 16 6 0 146.05 131.36 28.90 o 18 6 0 108.16 67.70 32.53 o 20 6 0 21.33 -16.62 45.84 o 1 7 0 2.57 10.20 12.53 o 3 7 0 16.36 14.33 12.37 o 5 7 0 1.64 26.22 13.20 o 7 7 0 608.14 592.72 23.33 o 9 7 0 236.94 241.36 20.00 o 11 7 0 261.26 261.10 26.53 o 13 7 0 56.62 67.67 18.92 o 15 7 0 18.47 41.62 23.87 o 17 7 0 2.61 -27.04 27.04 o 19 7 0 8.06 -1.05 31.29 o 0 8 0 1918.59 1871.74 50.84 o 2 8 0 441.93 445.34 21.71 o 4 8 0 132.52 155.01 15.56 o 6 8 0 11.98 24.56 14.56 o 8 8 0 0.75 17.21 16.27 o 10 8 0 854.31 847.03 37.28 o 12 8 0 174.03 148.91 22.31 o 14 8 0 26.51 55.30 23.45 o 16 8 0 0.17 4.81 26.17 o 18 8 0 18.54 69.16 30.99 o 20 8 0 4.67 42.50 34.65 o 1 9 0 0.29 -4.27 20.88 o 3 9 0 58.93 84.86 17.17 o 5 9 0 284.95 275.45 19.62 o 7 9 0 160.96 114.27 18.64 o 9 9 0 48.22 30.43 19.90 o 11 9 0 0.17 16.36 22.69 o 13 9 0 78.37 68.19 21.40 o 15 9 0 65.36 133.97 27.45 o 17 9 0 5.40 7.65 33.71 o 19 9 0 2.79 -12.70 49.31 o 0 10 0 933.73 949.97 71.03 o 2 10 0 3.65 2.50 28.19 o 4 10 0 792.29 731.75 42.36 o 6 10 0 10.46 -5.39 63.60 o 8 10 0 261.82 249.97 39.11 o 10 10 0 47.69 92.76 37.90 o 12 10 0 101.40 75.41 37.83 o 14 10 0 63.37 107.79 41.87 o 16 10 0 8.26 43.52 49.15 o 1 11 0 2459.81 2548.95 80.80 o 3 11 0 90.80 139.51 35.98 o 5 11 0 3332.63 3425.47 110.08 o 7 11 0 162.77 239.67 36.15 o 9 11 0 358.98 391.16 41.09 o 11 11 0 240.74 203.88 44.90 o 13 11 0 50.25 85.01 44.19 o 15 11 0 93.19 98.77 56.09 o 0 12 0 93.66 54.86 53.13 o 2 12 0 44.82 66.16 34.90 o 4 12 0 7.79 -27.20 33.44 o 6 12 0 170.30 219.58 39.66 o 8 12 0 39.02 -10.74 37.16 o 10 12 0 80.01 89.18 42.02 o 12 12 0 50.18 71.98 47.27 o 14 12 0 3.97 81.34 63.96 o 1 13 0 278.93 403.65 96.15 o 3 13 0 0.23 -6.07 40.50 o 5 13 0 388.84 384.28 51.40 o 7 13 0 20.65 69.15 83.81 o 9 13 0 0.88 -13.81 42.20 o 11 13 0 18.37 72.65 48.08 o 0 14 0 30.35 192.30 68.29 o 2 14 0 0.65 -24.95 40.90 o 4 14 0 0.01 -6.67 42.41 o 6 14 0 10.16 56.74 58.69 o 8 14 0 10.22 10.15 45.49 o 10 14 0 0.01 -4.85 48.43 o 1 15 0 55.35 93.66 48.18 o 3 15 0 11.04 12.04 44.35 o 5 15 0 93.81 105.96 50.71 o -23 1 1 0.28 33.28 120.19 o -21 1 1 154.66 209.08 48.87 o -19 1 1 5.78 15.91 40.93 o -17 1 1 4.76 -33.90 33.90 o -15 1 1 1185.13 1343.24 60.23 o -13 1 1 7.92 -24.17 24.39 o -11 1 1 4816.37 4936.47 106.73 o -9 1 1 532.31 479.55 26.99 o -7 1 1 1141.17 1140.95 35.18 o -5 1 1 14057.15 14084.03 179.08 o -3 1 1 4165.56 4253.65 117.23 o 1 1 1 973.54 805.83 19.20 o 3 1 1 1941.83 2184.98 37.22 o 5 1 1 3027.42 3078.06 52.98 o 7 1 1 3177.12 3641.06 64.23 o 9 1 1 12.74 -8.08 29.89 o 11 1 1 1100.65 1108.55 49.92 o 13 1 1 1528.31 1484.10 62.07 o 15 1 1 584.31 629.74 49.42 o 17 1 1 408.45 486.13 47.87 o 19 1 1 5.32 81.95 56.74 o 21 1 1 5.87 -21.66 54.87 o -22 2 1 32.34 44.39 47.54 o -20 2 1 185.50 201.32 74.78 o -18 2 1 0.05 3.98 35.82 o -16 2 1 2511.07 2590.29 90.59 o -14 2 1 292.28 338.99 53.56 o -12 2 1 2031.61 1954.31 50.53 o -10 2 1 8265.34 8866.98 131.42 o -8 2 1 27.66 65.87 13.69 o -6 2 1 9277.95 9539.68 128.72 o -4 2 1 8937.77 9172.79 125.93 o -2 2 1 1677.12 1448.29 21.05 o 0 2 1 4558.57 4360.65 59.37 o 2 2 1 7622.33 7558.45 115.46 o 4 2 1 3668.44 4001.29 76.03 o 6 2 1 182.18 211.04 16.33 o 8 2 1 3034.85 3265.63 62.58 o 10 2 1 266.58 300.86 23.26 o 12 2 1 21.47 20.10 28.66 o 14 2 1 224.50 180.55 35.93 o 16 2 1 198.98 225.32 44.91 o 18 2 1 104.87 92.63 45.94 o 20 2 1 0.12 -39.06 47.60 o 22 2 1 1.62 33.89 54.42 o -23 3 1 0.47 13.73 50.54 o -21 3 1 24.19 3.40 47.03 o -19 3 1 123.15 150.33 40.04 o -17 3 1 5.43 46.37 32.53 o -15 3 1 540.43 589.27 42.81 o -13 3 1 78.39 99.88 20.84 o -11 3 1 1129.04 1291.35 39.31 o -9 3 1 21.06 14.04 14.03 o -7 3 1 658.06 686.10 23.24 o -5 3 1 4313.50 4350.91 56.92 o -3 3 1 34.08 33.12 7.22 o -1 3 1 16928.37 15851.56 170.50 o 1 3 1 240.89 209.56 8.95 o 3 3 1 2.60 -3.33 7.51 o 5 3 1 10805.54 11387.07 153.35 o 7 3 1 863.07 873.85 29.17 o 9 3 1 1640.36 1690.00 44.35 o 11 3 1 664.64 680.95 31.52 o 13 3 1 77.30 93.27 26.61 o 15 3 1 125.71 107.31 36.33 o 17 3 1 184.06 220.74 83.30 o 19 3 1 0.01 -14.46 46.77 o 21 3 1 25.08 -1.16 48.35 o -22 4 1 1.89 21.57 71.25 o -20 4 1 22.07 22.39 43.20 o -18 4 1 54.00 35.91 32.10 o -16 4 1 4.42 -19.82 23.41 o -14 4 1 17.74 -7.63 25.69 o -12 4 1 0.84 18.26 19.20 o -10 4 1 1152.77 1177.82 35.54 o -8 4 1 113.65 154.52 14.90 o -6 4 1 5179.36 5410.16 71.00 o -4 4 1 46.94 36.13 8.85 o -2 4 1 243.18 254.53 9.99 o 0 4 1 1479.78 1440.85 23.33 o 2 4 1 2226.73 2409.98 35.74 o 4 4 1 113.35 124.68 10.02 o 6 4 1 55.78 46.24 12.16 o 8 4 1 3450.40 3401.81 82.83 o 10 4 1 80.30 57.22 18.51 o 12 4 1 702.12 717.03 35.23 o 14 4 1 14.81 0.78 24.39 o 16 4 1 96.87 97.75 29.16 o 18 4 1 18.77 28.14 38.60 o 20 4 1 49.85 21.24 50.00 o -21 5 1 0.39 -16.99 41.10 o -19 5 1 15.07 21.96 35.71 o -17 5 1 3.48 12.23 28.10 o -15 5 1 55.31 34.74 31.36 o -13 5 1 10.70 -24.12 24.12 o -11 5 1 251.53 261.49 20.24 o -9 5 1 680.50 762.47 25.30 o -7 5 1 682.84 733.54 21.99 o -5 5 1 4467.27 4672.16 62.97 o -3 5 1 2329.59 2363.92 35.72 o -1 5 1 3081.91 2958.91 57.28 o 1 5 1 189.10 161.68 10.77 o 3 5 1 3079.54 3108.43 45.89 o 5 5 1 1251.80 1179.82 23.50 o 7 5 1 259.63 314.77 18.24 o 9 5 1 701.86 708.93 30.64 o 11 5 1 2.96 3.93 19.66 o 13 5 1 114.00 142.53 30.94 o 15 5 1 55.20 18.42 28.25 o 17 5 1 2.28 -6.26 34.35 o 19 5 1 122.85 47.75 81.57 o 21 5 1 0.07 -53.13 53.13 o -22 6 1 5.24 -3.53 48.95 o -20 6 1 0.19 71.46 42.08 o -18 6 1 109.56 35.98 30.29 o -16 6 1 59.24 92.90 27.21 o -14 6 1 159.87 97.24 22.92 o -12 6 1 421.64 409.49 23.65 o -10 6 1 121.71 112.92 19.68 o -8 6 1 612.67 698.17 24.03 o -6 6 1 1243.59 1164.07 27.28 o -4 6 1 955.28 1074.66 24.01 o -2 6 1 1733.70 1611.66 28.72 o 0 6 1 3751.99 3810.73 52.15 o 2 6 1 182.99 162.97 12.54 o 4 6 1 1724.39 1808.08 34.31 o 6 6 1 90.39 50.57 12.01 o 8 6 1 209.18 206.47 18.61 o 10 6 1 508.57 476.52 25.52 o 12 6 1 9.33 -9.44 20.38 o 14 6 1 198.69 207.72 29.28 o 16 6 1 1.60 51.60 30.64 o 18 6 1 35.80 12.84 50.67 o 20 6 1 0.17 -47.49 47.49 o -21 7 1 8.81 -7.77 53.64 o -19 7 1 12.16 15.08 28.82 o -17 7 1 4.05 -18.14 38.47 o -15 7 1 57.09 73.20 22.49 o -13 7 1 19.09 -1.44 19.65 o -11 7 1 1.63 13.23 17.29 o -9 7 1 241.80 241.76 18.82 o -7 7 1 31.59 30.17 14.21 o -5 7 1 1765.35 1678.28 33.25 o -3 7 1 197.16 244.89 18.92 o -1 7 1 797.83 790.23 24.71 o 1 7 1 135.54 98.31 12.81 o 3 7 1 198.41 231.11 21.77 o 5 7 1 8.62 16.01 13.20 o 7 7 1 968.64 941.69 28.72 o 9 7 1 16.55 11.46 15.55 o 11 7 1 504.47 485.30 27.00 o 13 7 1 97.75 123.59 23.86 o 15 7 1 113.70 100.28 27.72 o 17 7 1 72.70 40.46 27.57 o 19 7 1 1.30 5.20 34.05 o -20 8 1 10.60 1.91 32.91 o -18 8 1 7.58 -22.35 27.61 o -16 8 1 26.48 1.12 22.86 o -14 8 1 233.20 216.84 33.38 o -12 8 1 86.25 58.18 20.03 o -10 8 1 1248.86 1202.76 37.34 o -8 8 1 59.86 58.81 16.63 o -6 8 1 395.36 397.34 19.36 o -4 8 1 1206.49 1275.82 29.10 o -2 8 1 35.17 47.93 14.47 o 0 8 1 2042.08 1981.94 36.48 o 2 8 1 2120.57 2147.74 39.28 o 4 8 1 873.86 841.47 31.55 o 6 8 1 1834.13 1844.21 39.87 o 8 8 1 37.24 62.73 27.34 o 10 8 1 79.63 104.59 30.73 o 12 8 1 137.08 135.33 25.78 o 14 8 1 49.32 54.53 25.05 o 16 8 1 31.84 9.73 30.19 o 18 8 1 56.32 41.28 32.78 o -19 9 1 1.40 -3.18 36.87 o -17 9 1 0.15 28.00 34.41 o -15 9 1 416.07 396.46 38.24 o -13 9 1 12.37 -13.27 25.94 o -11 9 1 1799.83 1760.24 52.93 o -9 9 1 38.66 10.97 23.90 o -7 9 1 528.85 473.63 34.76 o -5 9 1 524.84 490.00 28.71 o -3 9 1 12.94 45.63 19.96 o -1 9 1 75.44 92.77 22.42 o 1 9 1 70.63 105.69 46.38 o 3 9 1 851.44 879.70 32.80 o 5 9 1 674.23 672.84 26.22 o 7 9 1 2.94 -4.48 19.39 o 9 9 1 38.94 31.01 24.96 o 11 9 1 88.10 81.98 38.73 o 13 9 1 63.14 46.83 28.57 o 15 9 1 6.51 19.83 34.31 o 17 9 1 8.94 99.19 39.92 o -18 10 1 1.67 -13.77 47.37 o -16 10 1 158.87 136.45 37.53 o -14 10 1 14.91 29.10 31.42 o -12 10 1 1.16 -34.49 34.49 o -10 10 1 808.69 817.16 39.62 o -8 10 1 236.96 222.84 28.76 o -6 10 1 2009.39 2173.07 55.72 o -4 10 1 1252.17 1239.25 46.73 o -2 10 1 634.22 696.51 32.50 o 0 10 1 2900.54 2992.67 63.96 o 2 10 1 18.65 39.35 23.73 o 4 10 1 403.96 447.73 28.78 o 6 10 1 390.05 366.33 35.78 o 8 10 1 337.59 344.22 31.19 o 10 10 1 928.24 1144.45 60.33 o 12 10 1 316.86 325.94 50.72 o 14 10 1 165.09 201.15 48.01 o 16 10 1 82.55 97.22 48.14 o -17 11 1 27.75 77.58 53.65 o -15 11 1 8.98 32.48 44.13 o -13 11 1 1.80 35.62 38.54 o -11 11 1 4.40 85.56 92.98 o -9 11 1 4.24 36.68 69.01 o -7 11 1 96.21 109.23 44.97 o -5 11 1 34.34 64.82 32.77 o -3 11 1 7.53 -23.63 33.37 o -1 11 1 22.59 -15.63 32.41 o 1 11 1 1404.44 1414.87 60.22 o 3 11 1 376.93 291.50 35.42 o 5 11 1 1882.09 1837.52 68.72 o 7 11 1 13.60 56.49 61.94 o 9 11 1 636.93 634.87 54.86 o 11 11 1 187.40 252.30 55.29 o 13 11 1 63.42 18.12 45.88 o 15 11 1 38.39 49.27 51.74 o -14 12 1 0.05 -30.79 54.43 o -12 12 1 54.74 24.76 44.29 o -10 12 1 147.01 187.63 49.38 o -8 12 1 159.77 120.73 80.70 o -6 12 1 374.42 379.55 40.67 o -4 12 1 469.86 444.11 55.73 o -2 12 1 49.22 29.82 38.13 o 0 12 1 5.11 -2.46 34.10 o 2 12 1 47.76 95.74 35.95 o 4 12 1 41.51 55.78 34.96 o 6 12 1 24.92 -29.78 53.06 o 8 12 1 151.32 87.01 64.53 o 10 12 1 12.62 18.16 40.76 o 12 12 1 12.00 130.15 56.81 o 14 12 1 27.26 16.37 119.68 o -13 13 1 8.82 79.32 50.73 o -11 13 1 61.40 130.15 57.60 o -9 13 1 8.31 -6.91 41.90 o -7 13 1 0.39 -9.05 38.33 o -5 13 1 37.33 11.48 40.11 o -3 13 1 31.08 102.51 40.07 o -1 13 1 95.52 114.87 42.87 o 1 13 1 14.61 14.64 41.44 o 3 13 1 51.82 -8.77 67.21 o 5 13 1 0.82 15.48 38.46 o 7 13 1 7.51 -4.17 46.27 o 9 13 1 40.41 85.20 45.58 o 11 13 1 0.94 -6.16 46.62 o -10 14 1 113.18 175.50 96.80 o -8 14 1 0.08 52.54 51.97 o -6 14 1 61.50 92.07 73.05 o -4 14 1 41.01 38.91 46.94 o -2 14 1 17.62 -51.78 52.05 o 0 14 1 158.92 240.14 79.40 o 2 14 1 0.32 -31.81 71.61 o 4 14 1 55.20 87.88 43.67 o 6 14 1 43.45 113.79 48.81 o 8 14 1 12.00 -12.59 43.27 o -5 15 1 94.10 158.07 92.76 o -3 15 1 33.43 42.13 71.10 o -1 15 1 14.52 5.60 55.44 o 1 15 1 41.43 141.41 52.98 o 3 15 1 48.74 133.04 51.22 o 5 15 1 20.82 119.11 75.51 o -24 0 2 20.12 63.67 80.56 o -22 0 2 1.36 -6.79 68.87 o -20 0 2 16.77 88.36 64.39 o -18 0 2 412.09 239.51 53.85 o -16 0 2 2.94 66.70 39.12 o -14 0 2 954.74 1017.82 65.69 o -12 0 2 4644.84 5210.49 111.53 o -10 0 2 90.23 128.20 31.18 o -8 0 2 27216.00 28225.05 615.17 o -6 0 2 1789.88 1769.86 59.48 o -4 0 2 3043.23 3312.09 86.98 o -2 0 2 18627.29 16134.75 345.19 o 0 0 2 17636.56 16934.86 364.25 o 2 0 2 32326.61 32181.29 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