#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/04/2210446.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_2210446_Fobs loop_ _publ_author_name 'Babar, Tariq Mahmood' 'Rama, Nasim Hasan' 'Qadeer, Ghulam' 'Khan, Gul Shahzada' 'Wong, Wai-Yeung' _publ_section_title ; 3-(2-Fluorophenyl)-2-phenylacrylic acid ; _journal_coeditor_code XU2104 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4082 _journal_page_last o4083 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.398 _cell_angle_gamma 90.000 _cell_length_a 9.1942 _cell_length_b 5.7823 _cell_length_c 23.1256 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file xu2104Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1527wm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 142.58 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 3278.85 3002.18 126.07 o 2 0 0 975.20 906.40 38.02 o 3 0 0 98.94 111.49 3.05 o 4 0 0 3328.94 3623.31 96.49 o 5 0 0 1.29 2.64 0.54 o 6 0 0 132.36 145.26 6.28 o 7 0 0 0.86 2.30 0.46 o 8 0 0 225.39 180.40 7.82 o 9 0 0 5.04 4.29 0.61 o 10 0 0 8.91 9.49 0.92 o 1 1 0 59.02 60.31 1.79 o 2 1 0 1142.46 1119.13 30.67 o 3 1 0 18.38 15.18 0.41 o 4 1 0 1014.73 1048.87 23.65 o 5 1 0 116.80 121.56 2.86 o 6 1 0 105.60 108.31 2.59 o 7 1 0 1.80 2.01 0.27 o 8 1 0 227.19 214.29 5.05 o 9 1 0 41.96 43.40 1.62 o 10 1 0 12.39 11.11 0.70 o 0 2 0 150.28 141.13 6.14 o 1 2 0 313.33 287.06 6.51 o 2 2 0 603.68 641.55 14.47 o 3 2 0 21.83 25.22 0.70 o 4 2 0 47.46 56.11 1.40 o 5 2 0 5.64 5.28 0.32 o 6 2 0 119.91 127.92 3.06 o 7 2 0 282.05 274.61 6.36 o 8 2 0 0.09 0.51 0.27 o 9 2 0 0.02 0.10 0.31 o 10 2 0 0.16 -0.32 0.32 o 1 3 0 1118.38 1176.76 35.01 o 2 3 0 799.95 807.67 18.19 o 3 3 0 16.36 26.25 0.72 o 4 3 0 46.64 46.11 1.19 o 5 3 0 35.42 31.21 0.90 o 6 3 0 41.50 38.04 1.32 o 7 3 0 233.24 241.01 6.16 o 8 3 0 61.32 67.35 3.04 o 9 3 0 11.69 10.64 0.56 o 0 4 0 0.26 0.61 0.46 o 1 4 0 10.00 7.88 0.54 o 2 4 0 37.13 35.18 0.99 o 3 4 0 19.51 18.85 0.63 o 4 4 0 14.79 12.54 0.50 o 5 4 0 19.09 21.00 0.72 o 6 4 0 30.41 32.73 1.13 o 7 4 0 3.21 4.02 0.51 o 8 4 0 8.52 7.09 0.50 o 1 5 0 20.27 24.28 1.06 o 2 5 0 16.82 17.75 0.67 o 3 5 0 2.32 2.53 0.32 o 4 5 0 0.59 0.43 0.29 o 5 5 0 5.69 7.83 0.50 o 6 5 0 8.92 9.57 0.52 o 7 5 0 0.93 0.97 0.35 o 1 6 0 85.37 101.94 3.46 o 2 6 0 2.77 1.84 0.54 o 3 6 0 5.79 8.40 0.70 o 4 6 0 21.23 18.31 1.76 o 5 6 0 3.14 4.82 0.84 o -10 1 1 0.53 1.45 0.43 o -9 1 1 3.76 3.55 0.43 o -8 1 1 0.25 0.31 0.36 o -7 1 1 28.85 31.08 0.88 o -6 1 1 18.65 16.65 0.56 o -5 1 1 0.17 1.35 0.26 o -4 1 1 112.68 137.40 3.18 o -3 1 1 914.02 931.33 20.95 o -2 1 1 29.02 23.60 0.86 o -1 1 1 5217.38 5070.52 113.20 o 0 1 1 1250.00 1173.12 34.83 o 1 1 1 1390.99 1318.03 25.84 o 2 1 1 427.05 396.63 8.94 o 3 1 1 31.96 28.86 0.72 o 4 1 1 242.75 232.42 5.28 o 5 1 1 123.96 143.95 2.92 o 6 1 1 31.49 32.71 0.90 o 7 1 1 0.03 -0.22 0.22 o 8 1 1 22.80 25.41 1.08 o 9 1 1 62.67 55.20 1.95 o 10 1 1 0.34 -0.22 0.46 o -10 2 1 15.12 13.66 0.66 o -9 2 1 15.23 12.72 0.56 o -8 2 1 1.39 2.71 0.35 o -7 2 1 240.71 239.96 6.31 o -6 2 1 43.48 37.72 1.01 o -5 2 1 189.44 191.84 4.46 o -4 2 1 31.51 32.09 0.88 o -3 2 1 1098.58 1169.54 22.96 o -2 2 1 423.36 408.62 9.24 o -1 2 1 639.73 631.12 26.56 o 0 2 1 2.80 3.31 0.23 o 1 2 1 260.06 244.02 5.54 o 2 2 1 320.32 328.13 7.41 o 3 2 1 0.05 0.38 0.12 o 4 2 1 0.95 -0.11 0.12 o 5 2 1 0.14 0.15 0.18 o 6 2 1 12.41 11.22 0.50 o 7 2 1 26.37 28.19 0.88 o 8 2 1 45.69 35.45 1.05 o 9 2 1 8.22 9.12 0.53 o 10 2 1 1.06 1.45 0.43 o -9 3 1 0.01 -0.26 0.37 o -8 3 1 0.06 0.08 0.29 o -7 3 1 0.40 1.28 0.35 o -6 3 1 54.72 47.22 1.28 o -5 3 1 3.05 3.37 0.29 o -4 3 1 3.81 3.84 0.29 o -3 3 1 25.77 30.51 0.85 o -2 3 1 87.40 94.22 2.30 o -1 3 1 73.46 77.37 2.68 o 0 3 1 13.25 11.02 0.54 o 1 3 1 304.65 271.22 6.23 o 2 3 1 32.63 26.95 0.79 o 3 3 1 16.83 7.76 0.33 o 4 3 1 45.98 42.87 1.13 o 5 3 1 14.35 15.03 0.52 o 6 3 1 30.16 27.81 0.89 o 7 3 1 29.16 37.18 1.10 o 8 3 1 11.86 9.51 0.56 o 9 3 1 6.78 7.98 0.53 o -8 4 1 22.96 27.82 1.14 o -7 4 1 2.04 0.83 0.32 o -6 4 1 1.76 2.10 0.33 o -5 4 1 25.54 26.61 1.34 o -4 4 1 8.11 9.59 0.42 o -3 4 1 110.38 111.41 2.70 o -2 4 1 44.42 46.61 1.24 o -1 4 1 14.77 8.57 0.77 o 0 4 1 48.14 44.11 1.62 o 1 4 1 8.45 10.37 0.42 o 2 4 1 68.20 68.70 1.97 o 3 4 1 0.09 0.22 0.22 o 4 4 1 1.50 1.93 0.38 o 5 4 1 48.13 44.32 1.24 o 6 4 1 55.74 60.25 1.60 o 7 4 1 4.68 7.09 0.50 o 8 4 1 1.62 4.91 0.47 o -7 5 1 4.47 6.79 0.50 o -6 5 1 0.24 -0.23 0.32 o -5 5 1 0.03 0.02 0.32 o -4 5 1 2.87 3.05 0.32 o -3 5 1 11.55 11.64 0.54 o -2 5 1 7.46 8.07 0.45 o -1 5 1 46.38 40.27 1.52 o 0 5 1 11.56 16.62 0.97 o 1 5 1 4.96 4.21 0.54 o 2 5 1 3.12 2.26 0.84 o 3 5 1 2.60 1.93 0.43 o 4 5 1 3.57 4.42 1.15 o 5 5 1 12.50 11.75 2.37 o 6 5 1 0.69 0.31 0.43 o 7 5 1 4.70 7.65 0.70 o -5 6 1 14.87 16.04 1.38 o -4 6 1 4.11 6.21 0.99 o -3 6 1 4.08 3.85 0.54 o -2 6 1 9.56 10.61 1.15 o -1 6 1 21.14 22.58 1.19 o 0 6 1 16.17 20.21 1.53 o 1 6 1 7.25 5.66 0.92 o 2 6 1 1.08 1.07 0.43 o 3 6 1 0.00 -0.54 0.69 o 4 6 1 3.87 3.65 0.59 o 5 6 1 0.20 0.15 0.46 o -11 0 2 2.70 2.91 0.77 o -10 0 2 6.82 12.25 1.07 o -9 0 2 51.22 37.66 1.99 o -8 0 2 4.90 2.45 0.61 o -7 0 2 2.34 0.54 0.23 o -6 0 2 3.75 6.12 0.37 o -5 0 2 0.90 0.05 0.14 o -4 0 2 1225.71 1244.89 33.29 o -3 0 2 477.87 477.79 12.81 o -2 0 2 6658.83 6684.27 148.16 o -1 0 2 2632.63 2760.85 80.81 o 1 0 2 6838.67 6536.90 265.73 o 2 0 2 88.92 70.12 4.29 o 3 0 2 241.06 247.10 19.43 o 4 0 2 457.02 382.80 23.08 o 5 0 2 1966.93 2169.86 149.47 o 6 0 2 273.39 282.85 18.94 o 7 0 2 0.27 0.00 0.31 o 8 0 2 57.57 49.15 2.45 o 9 0 2 17.57 13.93 1.07 o 10 0 2 1.23 0.77 0.61 o -10 1 2 8.22 5.22 0.54 o -9 1 2 23.79 16.00 0.64 o -8 1 2 7.85 9.29 0.50 o -7 1 2 5.49 3.28 0.29 o -6 1 2 478.09 514.49 11.66 o -5 1 2 1190.58 1239.82 27.90 o -4 1 2 141.91 146.02 3.38 o -3 1 2 345.99 322.99 8.81 o -2 1 2 157.99 143.83 4.66 o -1 1 2 3956.00 4003.44 82.51 o 0 1 2 18.87 29.73 0.80 o 1 1 2 220.53 211.46 4.20 o 2 1 2 239.93 252.03 5.23 o 3 1 2 10.83 8.81 0.24 o 4 1 2 168.70 174.61 3.47 o 5 1 2 4.13 7.61 0.35 o 6 1 2 344.56 344.35 7.88 o 7 1 2 0.17 -0.15 0.32 o 8 1 2 101.45 89.42 2.92 o 9 1 2 0.18 0.61 0.46 o 10 1 2 16.90 15.40 0.87 o -10 2 2 0.00 -0.38 0.38 o -9 2 2 8.90 9.17 0.58 o -8 2 2 3.20 3.18 0.35 o -7 2 2 172.71 177.15 4.17 o -6 2 2 315.13 306.39 7.04 o -5 2 2 36.94 34.62 0.92 o -4 2 2 25.19 18.22 0.58 o -3 2 2 17.97 21.34 0.52 o -2 2 2 851.08 855.38 16.85 o -1 2 2 953.38 891.58 26.53 o 0 2 2 717.50 643.47 19.13 o 1 2 2 280.90 290.18 6.62 o 2 2 2 1230.04 1229.63 27.60 o 3 2 2 49.38 62.95 1.51 o 4 2 2 38.02 46.43 1.19 o 5 2 2 1.40 1.22 0.20 o 6 2 2 48.55 46.06 1.19 o 7 2 2 17.10 22.66 0.79 o 8 2 2 13.13 16.09 0.80 o 9 2 2 0.13 0.46 0.32 o 10 2 2 6.58 5.88 0.59 o -9 3 2 29.33 31.83 1.37 o -8 3 2 3.87 5.07 0.41 o -7 3 2 256.57 256.72 6.00 o -6 3 2 289.91 284.70 6.59 o -5 3 2 60.12 70.99 1.80 o -4 3 2 0.68 0.00 0.18 o -3 3 2 10.73 8.55 0.32 o -2 3 2 1271.34 1389.68 31.24 o -1 3 2 164.81 158.00 4.88 o 0 3 2 401.14 384.92 11.57 o 1 3 2 95.46 80.40 1.92 o 2 3 2 1919.51 1992.82 44.61 o 3 3 2 106.38 94.31 2.27 o 4 3 2 0.02 0.15 0.18 o 5 3 2 0.00 0.46 0.20 o 6 3 2 1141.59 1159.39 26.10 o 7 3 2 206.29 196.89 4.66 o 8 3 2 110.07 109.15 2.68 o 9 3 2 2.07 3.10 0.38 o -9 4 2 3.88 4.16 0.47 o -8 4 2 10.84 14.50 0.70 o -7 4 2 100.58 111.25 3.88 o -6 4 2 183.66 193.80 4.60 o -5 4 2 71.95 68.51 2.22 o -4 4 2 0.18 0.11 0.22 o -3 4 2 162.76 164.09 3.88 o -2 4 2 266.78 272.09 6.32 o -1 4 2 121.25 120.63 3.84 o 0 4 2 13.70 15.54 0.76 o 1 4 2 34.43 33.17 0.95 o 2 4 2 24.58 22.80 0.72 o 3 4 2 78.71 83.41 2.50 o 4 4 2 3.39 1.62 0.22 o 5 4 2 23.49 23.82 1.35 o 6 4 2 49.02 55.85 1.51 o 7 4 2 0.05 0.29 0.32 o 8 4 2 8.08 9.42 0.56 o -7 5 2 16.37 18.09 1.04 o -6 5 2 12.58 12.13 0.61 o -5 5 2 80.10 76.55 3.58 o -4 5 2 0.53 0.06 0.29 o -3 5 2 0.10 -0.22 0.22 o -2 5 2 9.32 8.88 0.45 o -1 5 2 83.77 83.69 2.82 o 0 5 2 40.24 37.98 1.52 o 1 5 2 37.20 36.78 1.46 o 2 5 2 0.08 0.31 0.46 o 3 5 2 3.72 2.24 0.43 o 4 5 2 7.68 7.05 0.59 o 5 5 2 0.49 -0.33 0.37 o 6 5 2 2.70 3.01 0.48 o 7 5 2 5.70 7.87 1.53 o -5 6 2 2.61 2.91 0.77 o -4 6 2 4.99 4.47 0.69 o -3 6 2 4.38 4.29 0.54 o -2 6 2 9.08 7.45 1.15 o -1 6 2 58.21 67.04 3.90 o 0 6 2 1.85 1.42 0.59 o 1 6 2 34.91 33.98 1.46 o 2 6 2 10.37 9.98 0.81 o 3 6 2 12.27 12.31 0.92 o 4 6 2 0.11 -0.08 0.43 o 5 6 2 4.79 4.08 1.22 o -10 1 3 0.04 0.08 0.32 o -9 1 3 44.51 40.51 1.17 o -8 1 3 35.49 32.55 0.96 o -7 1 3 28.45 28.53 0.85 o -6 1 3 188.08 198.90 4.60 o -5 1 3 44.94 56.93 1.40 o -4 1 3 442.90 411.46 8.15 o -3 1 3 1221.12 1278.57 25.14 o -2 1 3 4803.20 4712.90 82.96 o -1 1 3 5380.53 5191.19 106.83 o 0 1 3 401.05 340.09 9.01 o 1 1 3 1543.68 1496.19 29.39 o 2 1 3 0.87 3.13 0.20 o 3 1 3 112.93 104.42 2.10 o 4 1 3 129.99 119.37 2.43 o 5 1 3 67.45 55.43 1.40 o 6 1 3 161.50 167.21 5.15 o 7 1 3 48.20 44.60 1.27 o 8 1 3 2.75 2.31 0.43 o 9 1 3 43.62 40.57 1.52 o 10 1 3 2.08 0.38 0.43 o -10 2 3 8.21 10.57 0.61 o -9 2 3 0.08 0.00 0.27 o -8 2 3 45.54 49.14 1.66 o -7 2 3 0.00 1.07 0.35 o -6 2 3 203.40 194.69 4.55 o -5 2 3 53.46 54.17 1.37 o -4 2 3 228.62 244.32 5.60 o -3 2 3 250.60 226.46 4.52 o -2 2 3 483.22 517.02 10.20 o -1 2 3 515.97 545.93 13.13 o 0 2 3 19.82 18.86 0.56 o 1 2 3 556.72 502.53 9.86 o 2 2 3 169.51 205.22 4.10 o 3 2 3 115.57 94.14 1.91 o 4 2 3 184.94 179.23 4.17 o 5 2 3 19.39 20.47 1.18 o 6 2 3 1.13 0.55 0.22 o 7 2 3 277.77 280.78 7.29 o 8 2 3 40.82 46.85 1.28 o 9 2 3 0.99 1.07 0.43 o 10 2 3 1.78 2.33 0.54 o -9 3 3 14.40 13.86 0.74 o -8 3 3 6.79 5.86 0.41 o -7 3 3 8.63 13.19 0.58 o -6 3 3 0.30 0.89 0.29 o -5 3 3 47.73 54.05 1.40 o -4 3 3 0.17 0.15 0.18 o -3 3 3 8.90 13.79 0.42 o -2 3 3 0.37 -0.17 0.25 o -1 3 3 53.20 45.60 1.57 o 0 3 3 9.66 12.71 0.59 o 1 3 3 5.39 4.82 0.29 o 2 3 3 236.33 256.17 5.85 o 3 3 3 3.08 2.24 0.27 o 4 3 3 3.61 4.75 0.29 o 5 3 3 13.81 17.08 0.61 o 6 3 3 75.93 89.00 3.00 o 7 3 3 0.37 0.61 0.29 o 8 3 3 0.75 1.03 0.32 o 9 3 3 0.72 0.26 0.35 o -9 4 3 4.99 5.00 0.47 o -8 4 3 9.99 8.17 0.56 o -7 4 3 1.06 1.28 0.35 o -6 4 3 34.34 34.10 1.04 o -5 4 3 0.00 0.00 0.27 o -4 4 3 70.33 68.07 1.78 o -3 4 3 47.11 48.41 1.31 o -2 4 3 43.94 46.50 1.28 o -1 4 3 9.37 8.79 0.59 o 0 4 3 186.31 186.77 5.80 o 1 4 3 0.00 -0.10 0.28 o 2 4 3 0.04 0.40 0.20 o 3 4 3 55.13 49.83 1.33 o 4 4 3 13.60 15.30 0.69 o 5 4 3 27.01 26.64 1.15 o 6 4 3 60.72 63.11 2.48 o 7 4 3 73.45 72.81 2.07 o 8 4 3 31.14 31.48 1.47 o -7 5 3 0.03 0.42 0.38 o -6 5 3 6.71 6.73 0.83 o -5 5 3 19.13 22.42 1.03 o -4 5 3 1.29 1.09 0.43 o -3 5 3 34.42 34.79 1.04 o -2 5 3 14.10 13.00 0.58 o -1 5 3 173.07 190.30 8.43 o 0 5 3 35.02 37.20 2.14 o 1 5 3 9.46 9.29 0.92 o 2 5 3 4.35 4.31 0.48 o 3 5 3 0.08 0.15 0.32 o 4 5 3 1.44 3.43 0.46 o 5 5 3 1.82 4.03 0.54 o 6 5 3 10.71 8.81 0.70 o 7 5 3 0.45 0.88 0.48 o -5 6 3 7.15 8.72 1.07 o -4 6 3 0.01 0.15 0.61 o -3 6 3 0.03 -0.46 0.61 o -2 6 3 13.65 12.86 1.22 o -1 6 3 54.50 49.04 2.22 o 0 6 3 22.26 20.21 1.08 o 1 6 3 0.03 -0.31 0.61 o 2 6 3 0.35 0.08 0.54 o 3 6 3 8.64 10.06 1.07 o 4 6 3 0.19 0.46 0.43 o 5 6 3 1.71 1.88 0.77 o -11 0 4 5.54 3.83 0.77 o -10 0 4 2.09 4.13 0.61 o -9 0 4 349.32 354.10 15.18 o -8 0 4 76.50 89.82 2.68 o -7 0 4 67.39 59.57 1.76 o -6 0 4 204.56 204.44 5.63 o -5 0 4 689.79 792.00 21.23 o -4 0 4 66.14 61.08 1.46 o -3 0 4 135.44 144.88 3.27 o -2 0 4 1743.40 1831.35 40.69 o -1 0 4 370.48 346.62 12.38 o 0 0 4 1510.65 1528.75 44.67 o 1 0 4 1115.70 1102.53 32.18 o 2 0 4 3102.37 3164.09 92.18 o 3 0 4 2.35 4.02 0.69 o 4 0 4 3174.22 3427.21 110.24 o 5 0 4 866.76 864.23 39.09 o 6 0 4 385.13 374.54 20.26 o 7 0 4 57.78 63.09 2.91 o 8 0 4 66.92 50.84 2.45 o 9 0 4 14.97 9.64 0.92 o 10 0 4 2.02 1.99 0.61 o -10 1 4 0.11 0.33 0.29 o -9 1 4 11.40 10.57 1.01 o -8 1 4 6.36 5.29 0.35 o -7 1 4 31.87 29.21 0.85 o -6 1 4 46.12 55.43 1.40 o -5 1 4 9.09 12.23 0.36 o -4 1 4 314.70 340.92 6.77 o -3 1 4 34.71 35.44 0.93 o -2 1 4 1431.36 1474.78 26.07 o -1 1 4 2064.83 1891.68 39.01 o 0 1 4 6621.88 6797.40 160.73 o 1 1 4 4006.62 4002.44 75.01 o 2 1 4 311.90 325.76 5.81 o 3 1 4 18.33 23.07 0.78 o 4 1 4 517.25 539.85 9.59 o 5 1 4 392.94 410.67 8.56 o 6 1 4 3.74 3.00 0.53 o 7 1 4 5.82 5.86 0.70 o 8 1 4 15.60 9.89 0.65 o 9 1 4 8.05 6.89 0.54 o 10 1 4 12.75 10.32 0.70 o -10 2 4 0.11 -0.10 0.29 o -9 2 4 13.52 14.13 0.99 o -8 2 4 59.77 53.18 1.67 o -7 2 4 667.50 648.20 14.70 o -6 2 4 0.43 1.19 0.27 o -5 2 4 241.36 212.56 4.92 o -4 2 4 1.36 2.12 0.27 o -3 2 4 902.37 993.63 19.58 o -2 2 4 20.88 15.44 0.42 o -1 2 4 240.19 220.95 4.64 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