#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:27:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181047 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212736.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_2212736_Fobs loop_ _publ_author_name 'Li, Feng-Yu' 'Wang, Shu-Tao' 'Zhuang, Jun-Peng' 'Jiang, Lei' 'Song, Yan-Lin' _publ_section_title ; c-2,t-4-Bis(2-benzoxazol-2-yl)-r-1,t-3-bis[4-(dimethylamino)phenyl]cyclobutane ; _journal_coeditor_code XU2195 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1171 _journal_page_last o1172 _journal_volume 63 _journal_year 2007 _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 108.461 _cell_angle_gamma 90.000 _cell_length_a 24.4409 _cell_length_b 6.0694 _cell_length_c 20.1014 _exptl_crystal_F_000 1120.00 _reflns_d_resolution_high 0.8408 _cod_data_source_file xu2195Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sx2a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.33 _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 10812.28 8.32 2.90 o 4 0 0 2187.38 2545.25 10.13 o 6 0 0 5820.03 6114.46 32.94 o 8 0 0 7417.54 6811.22 38.00 o 10 0 0 2296.24 1982.77 20.27 o 12 0 0 617.34 694.59 8.69 o 14 0 0 1941.50 2251.71 22.44 o 16 0 0 398.27 382.95 16.65 o 18 0 0 25.60 41.99 16.29 o 20 0 0 78.73 66.24 20.99 o 22 0 0 13.72 19.18 19.91 o 24 0 0 28.36 40.90 13.75 o 26 0 0 97.38 109.67 26.78 o 1 1 0 9872.52 8957.24 112.57 o 3 1 0 1172.65 1638.20 57.19 o 5 1 0 3075.49 2460.55 39.45 o 7 1 0 528.53 423.85 19.55 o 9 1 0 2105.08 1845.96 74.92 o 11 1 0 1069.09 1097.80 57.19 o 13 1 0 1870.25 2053.72 32.94 o 15 1 0 0.39 26.06 15.93 o 17 1 0 213.67 223.69 22.44 o 19 1 0 265.67 290.29 24.61 o 21 1 0 210.21 208.48 27.87 o 23 1 0 12.27 -0.72 20.99 o 25 1 0 22.47 40.90 17.74 o 27 1 0 7.94 25.70 27.87 o 0 2 0 180.98 288.11 11.58 o 2 2 0 19.03 20.63 8.32 o 4 2 0 351.44 376.79 21.72 o 6 2 0 5.62 0.00 9.05 o 8 2 0 5359.86 6029.04 103.88 o 10 2 0 146.29 122.70 13.03 o 12 2 0 466.25 548.00 9.77 o 14 2 0 55.25 68.77 11.22 o 16 2 0 304.86 290.65 13.03 o 18 2 0 208.35 156.00 17.37 o 20 2 0 52.15 88.32 18.82 o 22 2 0 132.94 123.43 24.97 o 24 2 0 59.94 82.16 18.10 o 26 2 0 2.26 25.34 25.34 o 1 3 0 1055.07 935.28 46.33 o 3 3 0 1690.63 1544.09 35.11 o 5 3 0 167.86 179.53 15.93 o 7 3 0 112.69 93.02 10.50 o 9 3 0 1148.44 1218.33 26.42 o 11 3 0 135.85 165.05 15.93 o 13 3 0 3.04 -4.34 13.75 o 15 3 0 83.84 85.42 24.61 o 17 3 0 72.39 70.58 22.80 o 19 3 0 0.30 10.50 21.36 o 21 3 0 11.44 -3.26 11.94 o 23 3 0 0.43 -0.36 17.37 o 25 3 0 9.14 15.93 14.12 o 0 4 0 934.49 960.62 44.88 o 2 4 0 227.95 255.18 7.96 o 4 4 0 375.18 351.46 17.37 o 6 4 0 42.82 18.10 7.60 o 8 4 0 0.52 6.15 8.69 o 10 4 0 1.96 12.31 10.13 o 12 4 0 23.96 31.49 9.77 o 14 4 0 567.24 491.17 55.02 o 16 4 0 1.24 -11.58 16.29 o 18 4 0 229.81 187.49 13.39 o 20 4 0 9.84 6.15 22.80 o 22 4 0 10.23 22.08 14.84 o 1 5 0 287.65 311.28 32.21 o 3 5 0 86.59 66.60 16.29 o 5 5 0 200.15 183.87 18.82 o 7 5 0 155.92 185.32 17.37 o 9 5 0 46.02 36.92 8.69 o 11 5 0 34.70 38.00 14.84 o 13 5 0 608.47 595.77 37.28 o 15 5 0 62.21 48.50 13.03 o 17 5 0 0.22 -12.67 15.56 o 19 5 0 9.26 13.03 18.46 o 0 6 0 63.02 60.81 10.50 o 2 6 0 24.59 53.21 9.05 o 4 6 0 240.59 291.73 20.63 o 6 6 0 33.05 26.42 8.32 o 8 6 0 23.48 37.64 11.22 o 10 6 0 25.80 47.05 7.60 o 12 6 0 0.17 2.90 13.75 o 14 6 0 28.93 20.27 11.22 o 1 7 0 0.12 1.09 14.48 o 3 7 0 0.63 6.52 12.31 o 5 7 0 10.74 5.79 12.67 o -27 1 1 27.14 19.91 20.99 o -25 1 1 0.31 -9.05 20.63 o -23 1 1 102.14 108.95 17.37 o -21 1 1 2.37 8.32 22.44 o -19 1 1 1714.08 1664.98 40.18 o -17 1 1 434.12 416.61 28.23 o -15 1 1 0.56 5.43 13.75 o -13 1 1 71.13 44.16 28.59 o -11 1 1 4346.77 5138.64 95.19 o -9 1 1 1407.52 1436.23 45.24 o -7 1 1 1910.24 1970.11 31.85 o -5 1 1 2.51 32.58 10.50 o -3 1 1 79.35 103.52 18.10 o -1 1 1 1336.73 1558.93 40.18 o 1 1 1 39819.88 37378.10 988.85 o 3 1 1 53996.53 50515.88 546.55 o 5 1 1 13464.67 13120.77 194.73 o 7 1 1 133.38 202.69 7.24 o 9 1 1 46.63 37.64 6.52 o 11 1 1 131.73 152.74 23.89 o 13 1 1 1655.07 1622.99 55.38 o 15 1 1 2.62 -2.17 15.56 o 17 1 1 9.04 6.88 10.86 o 19 1 1 1660.21 1509.70 59.36 o 21 1 1 63.90 71.67 14.48 o 23 1 1 2.15 1.81 30.04 o 25 1 1 16.62 1.45 13.03 o -26 2 1 1.35 -11.94 21.72 o -24 2 1 46.28 58.64 19.55 o -22 2 1 116.71 123.79 18.46 o -20 2 1 652.38 654.77 34.39 o -18 2 1 1212.17 1274.43 25.70 o -16 2 1 39.32 41.99 9.77 o -14 2 1 40.94 10.13 10.13 o -12 2 1 361.44 331.55 9.77 o -10 2 1 158.70 76.73 14.48 o -8 2 1 178.28 82.16 7.96 o -6 2 1 12046.20 11989.31 371.00 o -4 2 1 1.64 14.12 6.15 o -2 2 1 853.57 821.63 17.74 o 0 2 1 11.23 5.79 6.52 o 2 2 1 1715.33 1741.35 39.45 o 4 2 1 3421.70 3344.08 87.23 o 6 2 1 209.22 171.20 9.41 o 8 2 1 163.38 110.03 13.03 o 10 2 1 4284.28 4216.74 79.27 o 12 2 1 241.82 235.63 14.48 o 14 2 1 30.31 40.90 20.63 o 16 2 1 317.76 316.35 27.15 o 18 2 1 193.82 169.39 19.91 o 20 2 1 673.41 656.22 20.63 o 22 2 1 2.49 -7.60 12.31 o 24 2 1 3.91 7.96 15.93 o 26 2 1 0.49 5.79 26.06 o -25 3 1 86.78 105.33 28.23 o -23 3 1 12.79 23.53 24.25 o -21 3 1 15.53 36.92 14.12 o -19 3 1 263.93 323.95 18.82 o -17 3 1 0.03 -1.45 15.20 o -15 3 1 1.96 -2.17 14.48 o -13 3 1 125.12 153.11 18.46 o -11 3 1 0.07 4.34 11.22 o -9 3 1 154.42 166.14 15.93 o -7 3 1 3447.93 3943.83 45.24 o -5 3 1 13.65 23.16 6.52 o -3 3 1 450.62 454.25 26.42 o -1 3 1 625.07 681.19 20.99 o 1 3 1 105.52 86.51 10.13 o 3 3 1 975.46 1004.06 41.26 o 5 3 1 809.81 992.84 30.40 o 7 3 1 1651.89 1766.69 42.35 o 9 3 1 116.34 98.09 9.77 o 11 3 1 16.38 24.25 18.46 o 13 3 1 174.15 149.85 13.03 o 15 3 1 11.79 7.96 13.75 o 17 3 1 189.38 209.21 15.20 o 19 3 1 0.64 26.42 18.46 o 21 3 1 58.62 48.14 17.01 o 23 3 1 56.92 54.29 19.91 o -22 4 1 3.23 17.01 17.74 o -20 4 1 19.31 28.96 26.06 o -18 4 1 52.32 69.49 15.56 o -16 4 1 9.99 15.93 15.56 o -14 4 1 770.73 712.32 52.48 o -12 4 1 69.93 65.15 15.93 o -10 4 1 52.31 52.12 10.13 o -8 4 1 115.97 149.12 14.48 o -6 4 1 103.07 104.24 6.52 o -4 4 1 11.56 11.94 10.86 o -2 4 1 0.41 4.71 7.96 o 0 4 1 92.65 63.70 12.31 o 2 4 1 66.76 75.29 5.43 o 4 4 1 224.39 229.84 23.89 o 6 4 1 132.77 146.23 9.05 o 8 4 1 91.89 83.25 11.58 o 10 4 1 17.07 23.53 10.50 o 12 4 1 667.38 665.99 41.62 o 14 4 1 469.46 546.19 40.18 o 16 4 1 12.67 17.37 20.99 o 18 4 1 17.17 24.97 15.93 o 20 4 1 8.53 13.39 26.42 o 22 4 1 0.44 7.24 26.06 o -19 5 1 4.42 10.13 15.20 o -17 5 1 46.06 51.76 19.18 o -15 5 1 276.26 273.64 35.11 o -13 5 1 3.16 5.79 20.27 o -11 5 1 115.44 102.07 10.86 o -9 5 1 19.65 39.81 11.94 o -7 5 1 20.83 30.77 10.86 o -5 5 1 359.91 372.81 15.93 o -3 5 1 8.92 1.45 13.39 o -1 5 1 619.44 614.23 29.68 o 1 5 1 304.72 310.56 10.86 o 3 5 1 233.87 230.56 29.32 o 5 5 1 39.58 12.31 11.58 o 7 5 1 5.18 16.29 7.60 o 9 5 1 2.38 14.84 12.31 o 11 5 1 101.76 121.25 26.78 o 13 5 1 33.96 32.58 13.75 o 15 5 1 50.67 65.88 18.46 o 17 5 1 0.07 -8.32 17.37 o 19 5 1 4.09 11.22 15.56 o -14 6 1 7.34 13.75 18.82 o -12 6 1 7.61 0.00 10.50 o -10 6 1 1.75 16.29 16.65 o -8 6 1 19.44 18.82 15.93 o -6 6 1 3.81 3.26 18.46 o -4 6 1 7.98 13.75 12.31 o -2 6 1 15.84 29.32 19.55 o 0 6 1 74.37 52.85 17.01 o 2 6 1 263.23 250.11 14.84 o 4 6 1 252.52 195.82 19.91 o 6 6 1 118.65 119.44 14.48 o 8 6 1 101.81 125.96 13.39 o 10 6 1 0.50 10.50 16.29 o 12 6 1 0.02 5.43 18.46 o 14 6 1 3.05 17.37 10.50 o -7 7 1 31.62 39.81 14.12 o -5 7 1 31.22 45.61 10.50 o -3 7 1 47.21 39.45 17.01 o -1 7 1 2.67 10.13 13.75 o 1 7 1 1.27 5.79 14.48 o 3 7 1 31.72 39.81 12.67 o 5 7 1 37.19 61.53 19.18 o -28 0 2 5.52 9.77 15.20 o -26 0 2 25.71 35.47 27.87 o -24 0 2 7.02 22.80 17.74 o -22 0 2 0.04 23.89 14.12 o -20 0 2 4.58 47.05 9.41 o -18 0 2 48.82 34.02 14.84 o -16 0 2 227.10 246.85 10.86 o -14 0 2 1792.74 2021.14 8.32 o -12 0 2 3385.39 3544.60 19.18 o -10 0 2 1546.71 1334.16 11.58 o -8 0 2 292.82 326.84 23.16 o -6 0 2 7756.60 8390.78 66.96 o -4 0 2 262.39 358.33 6.52 o -2 0 2 671.20 622.20 5.43 o 0 0 2 16091.33 -0.36 1.45 o 2 0 2 6570.26 6386.29 177.72 o 4 0 2 72711.58 71594.90 309.83 o 6 0 2 27487.67 30843.40 57.55 o 8 0 2 0.38 13.39 13.03 o 10 0 2 2263.02 1986.76 52.85 o 12 0 2 66.47 78.91 8.69 o 14 0 2 69.06 98.09 10.50 o 16 0 2 18.85 53.57 11.94 o 18 0 2 116.49 109.31 13.39 o 20 0 2 0.50 27.51 20.99 o 22 0 2 44.10 66.24 14.48 o 24 0 2 7.30 7.60 45.61 o 26 0 2 207.25 225.50 24.61 o -27 1 2 69.48 28.23 22.44 o -25 1 2 10.97 15.20 23.89 o -23 1 2 14.32 18.82 23.53 o -21 1 2 357.50 339.51 27.51 o -19 1 2 18.57 24.25 18.10 o -17 1 2 437.25 442.31 17.37 o -15 1 2 817.96 786.88 21.72 o -13 1 2 2555.39 2420.01 38.73 o -11 1 2 953.51 1276.61 22.08 o -9 1 2 253.76 208.85 17.01 o -7 1 2 568.77 651.88 16.29 o -5 1 2 1166.31 833.58 22.08 o -3 1 2 20843.01 18936.26 259.52 o -1 1 2 3158.22 2634.29 71.67 o 1 1 2 40441.83 40552.05 930.22 o 3 1 2 3.18 -3.98 5.43 o 5 1 2 26507.70 27362.87 223.69 o 7 1 2 6491.17 6434.79 22.08 o 9 1 2 804.62 853.12 27.51 o 11 1 2 2436.92 2482.99 23.89 o 13 1 2 2923.43 2973.80 65.15 o 15 1 2 97.09 104.97 12.31 o 17 1 2 44.99 46.33 24.25 o 19 1 2 69.52 57.55 14.48 o 21 1 2 2.13 0.72 19.18 o 23 1 2 1.78 24.97 26.78 o 25 1 2 8.00 -2.17 24.97 o -26 2 2 0.11 14.12 19.91 o -24 2 2 127.23 140.80 22.08 o -22 2 2 0.84 6.52 10.13 o -20 2 2 631.14 643.19 13.75 o -18 2 2 60.33 73.84 28.59 o -16 2 2 236.09 211.02 16.29 o -14 2 2 14.04 29.68 14.84 o -12 2 2 707.99 1036.63 23.53 o -10 2 2 32.63 62.26 11.22 o -8 2 2 0.29 -1.81 15.20 o -6 2 2 1097.48 1036.99 70.22 o -4 2 2 1023.37 1097.08 35.11 o -2 2 2 438.09 579.85 4.71 o 0 2 2 1068.21 1179.60 10.86 o 2 2 2 5010.37 5308.03 84.70 o 4 2 2 590.11 588.53 19.55 o 6 2 2 2901.41 2652.39 58.27 o 8 2 2 2914.82 2987.92 55.38 o 10 2 2 730.74 871.58 11.22 o 12 2 2 50.43 58.64 12.67 o 14 2 2 651.87 738.02 27.51 o 16 2 2 0.02 -18.46 16.29 o 18 2 2 1.43 16.65 19.91 o 20 2 2 0.21 -17.37 18.10 o 22 2 2 52.53 43.43 23.89 o 24 2 2 84.24 67.32 38.73 o -25 3 2 15.45 11.58 16.65 o -23 3 2 41.80 51.76 18.46 o -21 3 2 1.88 8.69 21.72 o -19 3 2 29.06 22.80 11.58 o -17 3 2 177.47 171.20 23.53 o -15 3 2 2.30 12.31 11.22 o -13 3 2 236.88 256.62 15.20 o -11 3 2 968.69 1002.61 23.16 o -9 3 2 216.87 256.62 15.93 o -7 3 2 2732.64 3177.94 55.38 o -5 3 2 5.86 10.50 7.96 o -3 3 2 5693.98 5894.03 81.44 o -1 3 2 378.07 435.43 15.93 o 1 3 2 223.84 238.53 13.03 o 3 3 2 12.11 13.75 10.86 o 5 3 2 906.95 930.22 8.69 o 7 3 2 946.99 1054.01 30.04 o 9 3 2 361.80 402.49 25.70 o 11 3 2 29.39 41.26 14.12 o 13 3 2 165.52 142.61 18.46 o 15 3 2 114.06 124.15 19.18 o 17 3 2 41.38 64.43 15.93 o 19 3 2 1.05 9.41 15.56 o 21 3 2 26.71 55.02 22.08 o 23 3 2 2.34 22.44 24.25 o -22 4 2 13.43 24.97 20.27 o -20 4 2 55.08 55.02 15.93 o -18 4 2 31.11 29.32 12.67 o -16 4 2 490.72 427.83 18.10 o -14 4 2 75.04 84.70 13.03 o -12 4 2 324.41 286.30 19.91 o -10 4 2 78.06 100.26 14.12 o -8 4 2 144.03 119.08 11.94 o -6 4 2 88.37 76.37 10.86 o -4 4 2 452.29 512.89 44.16 o -2 4 2 170.16 149.49 10.13 o 0 4 2 70.70 85.06 7.24 o 2 4 2 231.79 180.61 16.29 o 4 4 2 135.30 90.49 7.24 o 6 4 2 3.20 26.06 10.86 o 8 4 2 51.94 104.97 23.16 o 10 4 2 0.38 11.58 14.48 o 12 4 2 49.83 60.45 11.94 o 14 4 2 642.84 605.55 53.93 o 16 4 2 11.96 14.48 15.20 o 18 4 2 1.07 -6.15 17.74 o 20 4 2 19.53 32.21 27.87 o 22 4 2 0.44 2.17 30.04 o -19 5 2 3.79 12.31 10.86 o -17 5 2 81.58 56.10 15.56 o -15 5 2 10.04 -0.72 19.91 o -13 5 2 63.63 39.09 14.84 o -11 5 2 29.02 31.13 15.56 o -9 5 2 7.90 7.24 14.12 o -7 5 2 137.35 124.51 7.60 o -5 5 2 324.46 355.08 30.77 o -3 5 2 24.02 33.66 7.60 o -1 5 2 28.62 36.20 12.31 o 1 5 2 2.00 23.16 18.10 o 3 5 2 86.00 78.54 8.69 o 5 5 2 239.45 263.86 21.72 o 7 5 2 4.75 6.15 12.31 o 9 5 2 0.65 12.67 8.32 o 11 5 2 186.20 171.20 19.55 o 13 5 2 215.21 242.51 9.77 o 15 5 2 14.85 26.06 13.03 o 17 5 2 37.07 51.76 24.61 o -14 6 2 6.22 13.75 9.41 o -12 6 2 4.30 8.69 14.48 o -10 6 2 52.17 61.17 7.60 o -8 6 2 72.28 90.13 11.94 o -6 6 2 30.23 20.99 7.60 o -4 6 2 51.96 36.20 7.96 o -2 6 2 0.00 -1.09 17.01 o 0 6 2 126.83 114.38 9.77 o 2 6 2 12.75 22.08 15.20 o 4 6 2 33.57 50.31 10.13 o 6 6 2 2.57 14.84 11.22 o 8 6 2 18.04 23.53 12.67 o 10 6 2 101.73 110.03 18.46 o 12 6 2 8.69 3.26 10.50 o 14 6 2 20.84 22.08 15.93 o -7 7 2 9.02 21.36 14.48 o -5 7 2 36.15 39.45 10.50 o -3 7 2 20.71 22.80 8.69 o -1 7 2 1.30 9.05 11.94 o 1 7 2 1.00 11.58 14.48 o 3 7 2 1.79 8.32 17.37 o 5 7 2 7.51 15.93 11.22 o -27 1 3 189.69 193.28 18.10 o -25 1 3 141.21 146.95 23.16 o -23 1 3 278.25 276.17 23.53 o -21 1 3 202.64 168.31 22.44 o -19 1 3 1.26 12.31 11.58 o -17 1 3 844.43 802.81 22.44 o -15 1 3 37.00 15.56 13.03 o -13 1 3 48.28 111.84 9.77 o -11 1 3 42.29 31.13 7.96 o -9 1 3 482.78 501.30 24.25 o -7 1 3 2.47 2.17 8.69 o -5 1 3 2311.27 2632.84 82.16 o -3 1 3 14860.76 15130.33 79.27 o -1 1 3 1333.37 679.02 18.10 o 1 1 3 3428.17 3677.44 49.23 o 3 1 3 5640.11 6112.29 89.76 o 5 1 3 1384.60 1506.81 13.39 o 7 1 3 10226.19 11220.88 111.48 o 9 1 3 144.68 103.88 19.18 o 11 1 3 402.46 377.52 27.15 o 13 1 3 97.35 102.43 10.50 o 15 1 3 890.55 888.95 27.51 o 17 1 3 6.90 11.22 13.39 o 19 1 3 116.97 77.82 26.78 o 21 1 3 88.73 69.86 20.63 o 23 1 3 16.54 14.48 14.48 o 25 1 3 87.10 80.72 14.48 o -26 2 3 127.00 125.60 23.53 o -24 2 3 24.76 -6.88 12.67 o -22 2 3 353.59 326.48 19.55 o -20 2 3 336.51 292.10 18.10 o -18 2 3 467.71 455.34 13.75 o -16 2 3 0.13 4.71 14.48 o -14 2 3 47.81 81.44 13.75 o -12 2 3 465.63 448.82 12.67 o -10 2 3 296.11 235.99 9.05 o -8 2 3 128.69 62.98 7.96 o -6 2 3 26.29 7.60 5.43 o -4 2 3 14.88 23.16 2.17 o -2 2 3 484.59 399.60 12.67 o 0 2 3 2411.39 2565.16 41.26 o 2 2 3 262.06 270.38 16.65 o 4 2 3 158.01 216.81 18.10 o 6 2 3 228.92 235.63 17.37 o 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