#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/44/2204471.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_2204471_Fobs loop_ _publ_author_name 'Song, Xiu-Yan' 'Dong, Xiao-Hong' 'Zhang, Shu-Sheng' 'Li, Xue-Mei' 'Wen, Yong-Hong' 'Zhong, Hui-Min' _publ_section_title ; 2-Fluoro-4-hydroxybenzonitrile ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1919 _journal_page_last o1920 _journal_volume 60 _journal_year 2004 _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 95.035 _cell_angle_gamma 90.000 _cell_length_a 3.8051 _cell_length_b 11.8517 _cell_length_c 13.9027 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cv6381Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' o150m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 80.06 _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 0 672.87 702.57 6.97 o 2 0 0 47.02 45.28 1.00 o 3 0 0 12.29 13.10 0.67 o 4 0 0 0.86 0.48 0.31 o 1 1 0 2142.70 1993.21 30.28 o 2 1 0 144.28 139.19 2.35 o 3 1 0 18.00 17.54 0.54 o 4 1 0 8.40 7.31 0.84 o 0 2 0 333.20 347.64 2.50 o 1 2 0 4970.83 4857.95 24.01 o 2 2 0 9.92 6.55 0.50 o 3 2 0 0.25 0.31 0.17 o 4 2 0 0.18 0.15 0.19 o 1 3 0 114.25 99.61 0.69 o 2 3 0 127.43 126.50 1.34 o 3 3 0 0.25 0.37 0.18 o 4 3 0 1.71 2.32 0.33 o 0 4 0 243.33 248.24 3.82 o 1 4 0 145.06 136.02 0.90 o 2 4 0 800.45 812.78 4.31 o 3 4 0 1.66 1.77 0.27 o 4 4 0 7.59 8.00 0.53 o 1 5 0 118.78 119.40 0.85 o 2 5 0 5.75 4.40 0.30 o 3 5 0 20.44 19.19 0.66 o 4 5 0 31.67 34.63 0.99 o 0 6 0 30.83 37.85 0.62 o 1 6 0 79.14 74.54 1.14 o 2 6 0 5.67 5.58 0.30 o 3 6 0 132.03 131.92 1.85 o 4 6 0 0.65 1.23 0.34 o 1 7 0 66.96 73.56 0.86 o 2 7 0 71.09 69.63 0.89 o 3 7 0 84.35 83.71 1.48 o 0 8 0 305.41 317.25 2.77 o 1 8 0 26.46 26.99 0.53 o 2 8 0 36.02 35.13 0.95 o 3 8 0 5.13 6.04 0.47 o 1 9 0 10.00 8.23 0.34 o 2 9 0 116.99 112.58 1.70 o 3 9 0 22.26 21.11 0.79 o 0 10 0 20.57 19.98 0.58 o 1 10 0 48.29 44.93 0.77 o 2 10 0 7.54 6.70 0.82 o 3 10 0 0.32 1.02 0.30 o 1 11 0 0.23 0.24 0.16 o 2 11 0 2.88 3.60 0.45 o 0 12 0 1.25 0.64 0.34 o 1 12 0 0.95 1.61 0.29 o 2 12 0 18.47 20.44 0.80 o 1 13 0 5.21 9.07 0.84 o 0 14 0 0.02 -0.05 0.35 o -4 1 1 0.18 0.12 0.28 o -3 1 1 0.01 -0.05 0.13 o -2 1 1 216.14 201.49 2.32 o -1 1 1 2141.24 2033.47 11.61 o 0 1 1 60.51 57.07 0.42 o 1 1 1 247.74 244.14 2.16 o 2 1 1 25.83 23.64 0.52 o 3 1 1 1.13 0.78 0.30 o 4 1 1 8.50 8.00 0.68 o -4 2 1 0.12 0.31 0.19 o -3 2 1 8.17 7.97 0.31 o -2 2 1 905.99 908.72 7.77 o -1 2 1 6410.04 6049.84 34.06 o 0 2 1 2361.05 2311.28 13.92 o 1 2 1 1370.46 1447.34 8.12 o 2 2 1 26.01 23.38 0.52 o 3 2 1 5.95 6.21 0.36 o 4 2 1 0.34 0.35 0.19 o -4 3 1 1.57 1.78 0.48 o -3 3 1 59.36 53.72 1.14 o -2 3 1 82.26 73.89 0.77 o -1 3 1 107.22 115.69 0.74 o 0 3 1 1.85 0.60 0.06 o 1 3 1 237.76 252.32 1.44 o 2 3 1 3.18 3.68 0.24 o 3 3 1 0.60 0.87 0.16 o 4 3 1 3.90 4.44 0.42 o -4 4 1 14.30 14.80 0.64 o -3 4 1 70.12 64.60 1.15 o -2 4 1 294.08 290.85 2.03 o -1 4 1 152.35 159.68 1.19 o 0 4 1 630.44 634.43 7.31 o 1 4 1 54.77 50.81 0.49 o 2 4 1 0.08 0.47 0.14 o 3 4 1 1.11 1.49 0.43 o 4 4 1 4.70 5.10 0.45 o -4 5 1 1.71 1.07 0.31 o -3 5 1 1.14 1.12 0.26 o -2 5 1 5.35 8.26 0.56 o -1 5 1 113.25 118.78 1.02 o 0 5 1 823.17 854.63 4.23 o 1 5 1 57.23 54.59 0.53 o 2 5 1 80.19 80.16 0.76 o 3 5 1 64.10 70.56 1.86 o 4 5 1 17.64 18.80 0.77 o -4 6 1 0.93 1.47 0.36 o -3 6 1 16.98 16.28 0.64 o -2 6 1 33.79 34.57 0.56 o -1 6 1 64.20 63.27 0.73 o 0 6 1 65.33 66.23 0.61 o 1 6 1 981.69 997.93 5.00 o 2 6 1 80.54 80.73 0.95 o 3 6 1 2.72 2.50 0.34 o 4 6 1 17.28 18.31 0.78 o -3 7 1 0.26 0.22 0.25 o -2 7 1 59.88 56.99 1.07 o -1 7 1 4.96 4.36 0.22 o 0 7 1 5.06 7.12 0.21 o 1 7 1 291.38 295.64 1.83 o 2 7 1 64.78 62.80 0.86 o 3 7 1 41.04 41.20 1.03 o -3 8 1 25.19 24.86 1.64 o -2 8 1 19.53 20.17 0.67 o -1 8 1 0.00 0.08 0.11 o 0 8 1 3.46 2.74 0.16 o 1 8 1 9.47 8.72 0.27 o 2 8 1 98.38 94.26 1.29 o 3 8 1 10.56 11.08 0.59 o -3 9 1 12.37 12.24 0.61 o -2 9 1 3.51 3.14 0.39 o -1 9 1 15.37 14.25 0.41 o 0 9 1 0.25 0.37 0.13 o 1 9 1 67.10 63.30 1.25 o 2 9 1 24.61 25.50 0.59 o 3 9 1 0.01 -0.22 0.19 o -3 10 1 1.84 2.22 0.36 o -2 10 1 1.05 1.05 0.32 o -1 10 1 44.13 44.43 0.76 o 0 10 1 2.65 2.63 0.23 o 1 10 1 0.35 0.62 0.18 o 2 10 1 9.17 9.95 0.53 o 3 10 1 26.62 29.14 1.95 o -2 11 1 0.38 0.24 0.22 o -1 11 1 3.07 2.84 0.34 o 0 11 1 25.04 26.83 1.05 o 1 11 1 38.95 39.43 0.76 o 2 11 1 0.77 0.88 0.39 o -2 12 1 0.53 0.67 0.28 o -1 12 1 0.49 0.27 0.24 o 0 12 1 24.19 24.80 0.78 o 1 12 1 5.44 5.69 0.40 o 2 12 1 10.86 12.65 0.65 o -1 13 1 0.24 0.43 0.25 o 0 13 1 3.54 4.04 0.42 o 1 13 1 0.04 -0.06 0.31 o 0 14 1 0.01 -0.15 0.33 o -3 0 2 12.21 12.30 0.42 o -2 0 2 134.41 136.87 1.95 o -1 0 2 4594.42 4506.63 45.82 o 0 0 2 18.51 10.28 0.21 o 2 0 2 199.11 186.83 2.59 o 3 0 2 103.61 106.42 2.10 o -4 1 2 0.57 1.09 0.35 o -3 1 2 1.58 2.19 0.38 o -2 1 2 47.84 47.75 0.67 o -1 1 2 3826.04 3704.75 21.08 o 0 1 2 1941.06 1853.17 12.84 o 1 1 2 4.38 4.79 0.17 o 2 1 2 94.71 94.17 1.70 o 3 1 2 3.54 2.85 0.27 o 4 1 2 19.80 20.50 0.98 o -4 2 2 0.16 0.24 0.30 o -3 2 2 23.12 19.69 0.57 o -2 2 2 406.37 411.41 2.63 o -1 2 2 1154.05 1165.49 6.60 o 0 2 2 95.25 93.70 0.74 o 1 2 2 276.07 267.43 1.76 o 2 2 2 0.10 0.35 0.13 o 3 2 2 40.94 37.10 0.81 o 4 2 2 8.12 7.49 0.73 o -4 3 2 0.38 -0.16 0.27 o -3 3 2 8.90 8.30 0.42 o -2 3 2 1488.91 1520.79 10.53 o -1 3 2 404.46 424.61 2.56 o 0 3 2 95.83 99.42 0.66 o 1 3 2 149.22 170.95 1.25 o 2 3 2 36.65 35.66 0.68 o 3 3 2 12.50 11.07 0.46 o 4 3 2 3.59 4.29 0.69 o -4 4 2 4.43 3.56 0.55 o -3 4 2 234.85 237.76 2.51 o -2 4 2 40.46 42.24 0.80 o -1 4 2 260.36 263.07 1.75 o 0 4 2 3811.85 3792.38 25.01 o 1 4 2 52.62 52.40 0.51 o 2 4 2 0.26 0.57 0.11 o 3 4 2 10.54 10.88 0.51 o 4 4 2 23.18 23.74 0.84 o -4 5 2 1.60 1.54 0.33 o -3 5 2 116.99 115.74 1.66 o -2 5 2 23.92 22.96 0.58 o -1 5 2 206.99 222.26 1.59 o 0 5 2 41.37 45.52 0.46 o 1 5 2 5.61 7.86 0.22 o 2 5 2 3.89 3.85 0.19 o 3 5 2 30.19 28.35 0.82 o 4 5 2 0.33 0.47 0.38 o -4 6 2 60.59 58.02 1.93 o -3 6 2 0.01 -0.04 0.18 o -2 6 2 20.17 19.94 0.60 o -1 6 2 1.52 2.48 0.16 o 0 6 2 25.31 33.15 0.41 o 1 6 2 206.93 230.56 1.50 o 2 6 2 3.40 3.91 0.20 o 3 6 2 36.09 40.40 1.01 o -3 7 2 0.29 -0.10 0.19 o -2 7 2 10.25 9.70 0.47 o -1 7 2 9.34 6.73 0.26 o 0 7 2 75.84 87.72 0.77 o 1 7 2 8.20 6.40 0.23 o 2 7 2 225.63 226.89 1.92 o 3 7 2 1.75 2.03 0.33 o -3 8 2 7.02 5.53 0.47 o -2 8 2 6.59 5.92 0.41 o -1 8 2 53.81 51.55 0.73 o 0 8 2 145.54 144.37 1.12 o 1 8 2 1.56 1.58 0.15 o 2 8 2 298.29 298.71 2.39 o 3 8 2 1.73 1.40 0.31 o -3 9 2 0.16 0.07 0.19 o -2 9 2 0.73 1.03 0.25 o -1 9 2 0.03 0.07 0.18 o 0 9 2 1.17 1.09 0.14 o 1 9 2 319.91 331.29 2.52 o 2 9 2 0.07 0.27 0.16 o 3 9 2 0.19 0.32 0.19 o -3 10 2 1.46 1.31 0.31 o -2 10 2 0.48 0.58 0.21 o -1 10 2 3.19 3.48 0.35 o 0 10 2 39.99 38.52 0.78 o 1 10 2 93.22 94.65 2.73 o 2 10 2 15.27 13.11 0.46 o 3 10 2 0.92 0.75 0.27 o -2 11 2 1.76 2.12 0.34 o -1 11 2 2.62 2.88 0.34 o 0 11 2 133.32 138.37 1.47 o 1 11 2 4.09 4.63 0.31 o 2 11 2 0.05 0.43 0.37 o -2 12 2 0.27 0.30 0.23 o -1 12 2 9.11 8.85 0.53 o 0 12 2 11.63 12.20 0.60 o 1 12 2 2.67 2.96 0.36 o 2 12 2 0.06 0.11 0.24 o -1 13 2 22.32 22.82 0.89 o 0 13 2 2.17 2.62 0.35 o 1 13 2 6.56 6.27 0.51 o -3 1 3 42.49 45.34 0.77 o -2 1 3 669.07 669.99 5.50 o -1 1 3 50.39 47.42 0.70 o 0 1 3 184.77 165.63 1.11 o 1 1 3 2.19 0.93 0.10 o 2 1 3 55.25 45.64 0.78 o 3 1 3 83.75 82.90 1.28 o 4 1 3 4.10 3.78 0.70 o -4 2 3 4.48 4.97 0.58 o -3 2 3 8.48 6.36 0.36 o 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11.66 o 1 4 4 11.48 13.04 0.33 o 2 4 4 24.35 23.82 0.50 o 3 4 4 16.19 13.62 0.55 o 4 4 4 0.23 0.81 0.25 o -4 5 4 23.73 21.39 1.16 o -3 5 4 3.31 3.71 0.43 o -2 5 4 16.65 18.08 0.55 o -1 5 4 99.03 108.16 0.93 o 0 5 4 45.31 54.66 0.53 o 1 5 4 96.51 96.61 1.11 o 2 5 4 34.71 36.76 0.63 o 3 5 4 0.33 0.01 0.19 o -4 6 4 4.37 3.51 0.57 o -3 6 4 0.02 -0.21 0.17 o -2 6 4 1.37 1.93 0.26 o -1 6 4 108.83 123.62 1.10 o 0 6 4 0.95 2.32 0.13 o 1 6 4 0.16 -0.01 0.14 o 2 6 4 21.79 19.88 0.42 o 3 6 4 5.16 4.91 0.43 o -3 7 4 0.32 0.22 0.21 o -2 7 4 1.62 2.03 0.28 o -1 7 4 17.56 16.34 0.38 o 0 7 4 306.42 339.21 2.04 o 1 7 4 15.36 14.90 0.34 o 2 7 4 0.81 0.71 0.15 o 3 7 4 46.68 48.86 0.89 o -3 8 4 3.26 3.07 0.64 o -2 8 4 18.25 16.43 0.62 o -1 8 4 0.50 0.55 0.19 o 0 8 4 33.36 33.22 0.49 o 1 8 4 55.72 53.14 0.67 o 2 8 4 22.35 20.85 0.62 o 3 8 4 0.20 0.09 0.17 o -3 9 4 0.86 0.89 0.28 o -2 9 4 7.13 6.59 0.46 o -1 9 4 0.09 0.09 0.17 o 0 9 4 9.75 10.68 0.38 o 1 9 4 106.06 106.85 1.04 o 2 9 4 13.27 13.78 0.62 o 3 9 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