#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206797.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_2206797_Fobs loop_ _publ_author_name 'Wang, Xin' 'Zhang, Shu-Ping' 'Shao, Si-Chang' _publ_section_title ; 3,5-Dichloro-N-(4-fluorobenzylidene)aniline ; _journal_coeditor_code SU6226 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3071 _journal_page_last o3072 _journal_volume 61 _journal_year 2005 _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 94.752 _cell_angle_gamma 90.000 _cell_length_a 14.1311 _cell_length_b 3.8481 _cell_length_c 22.0365 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file su6226Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 132.52 _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 2 0 0 407.59 408.80 4.79 o 3 0 0 6318.17 5291.13 93.90 o 4 0 0 43.73 38.47 0.49 o 5 0 0 627.38 627.27 6.23 o 6 0 0 254.19 283.27 2.91 o 7 0 0 207.28 279.08 2.52 o 8 0 0 1405.36 1571.42 12.96 o 9 0 0 133.85 150.78 1.57 o 10 0 0 74.15 73.33 1.00 o 11 0 0 692.16 672.01 6.79 o 12 0 0 977.82 947.64 11.52 o 13 0 0 167.77 154.50 3.62 o 14 0 0 2.71 4.56 0.76 o 15 0 0 22.55 24.28 1.24 o 16 0 0 210.36 207.19 3.60 o 17 0 0 248.74 271.95 4.42 o 18 0 0 1.07 0.39 1.14 o 1 1 0 18.18 17.72 0.36 o 2 1 0 8061.99 7990.80 45.91 o 3 1 0 13.15 16.33 0.45 o 4 1 0 1557.61 1654.23 10.99 o 5 1 0 158.89 154.62 1.22 o 6 1 0 280.95 324.67 2.35 o 7 1 0 1327.63 1327.29 8.30 o 8 1 0 286.41 306.29 2.33 o 9 1 0 14.38 10.90 0.60 o 10 1 0 6.59 6.59 0.36 o 11 1 0 38.10 38.75 0.70 o 12 1 0 20.32 18.55 0.57 o 13 1 0 110.30 104.29 1.33 o 14 1 0 201.48 204.13 2.54 o 15 1 0 74.30 64.06 1.45 o 16 1 0 3.18 3.96 0.73 o 17 1 0 3.12 4.52 0.79 o 18 1 0 4.98 4.06 0.83 o 0 2 0 1083.00 1027.05 14.90 o 1 2 0 1130.73 1182.46 6.94 o 2 2 0 6.41 8.13 0.54 o 3 2 0 35.92 39.73 0.66 o 4 2 0 1.42 2.35 0.45 o 5 2 0 555.77 519.77 3.44 o 6 2 0 635.41 635.62 4.51 o 7 2 0 466.02 464.00 3.42 o 8 2 0 24.03 24.28 0.57 o 9 2 0 108.72 117.81 1.22 o 10 2 0 300.80 316.62 2.57 o 11 2 0 330.90 327.39 2.67 o 12 2 0 18.96 17.91 0.59 o 13 2 0 2.51 1.56 0.47 o 14 2 0 7.57 8.46 0.61 o 15 2 0 3.03 3.57 0.65 o 16 2 0 44.21 49.67 1.19 o 17 2 0 95.52 85.13 3.41 o 1 3 0 98.05 99.01 0.97 o 2 3 0 1.49 2.22 0.31 o 3 3 0 0.85 2.22 0.34 o 4 3 0 176.43 180.90 1.79 o 5 3 0 19.01 17.73 0.57 o 6 3 0 92.13 97.09 1.24 o 7 3 0 96.65 102.25 1.30 o 8 3 0 2.29 3.53 0.60 o 9 3 0 6.14 5.22 0.54 o 10 3 0 16.69 13.72 0.68 o 11 3 0 4.36 2.67 0.59 o 12 3 0 15.70 14.98 0.77 o 13 3 0 10.28 10.29 0.75 o 14 3 0 22.22 26.52 0.96 o 15 3 0 0.00 0.77 0.89 o 0 4 0 22.31 22.53 1.14 o 1 4 0 83.95 76.92 1.19 o 2 4 0 16.81 16.51 0.77 o 3 4 0 0.09 0.31 0.53 o 4 4 0 9.01 8.67 0.71 o 5 4 0 5.81 8.79 0.70 o 6 4 0 24.80 26.07 0.94 o 7 4 0 8.81 9.52 0.77 o 8 4 0 1.38 0.48 0.69 o 9 4 0 6.77 9.87 0.88 o 10 4 0 10.49 15.40 1.07 o 11 4 0 10.78 12.73 0.96 o 1 5 0 2.61 3.37 1.16 o 2 5 0 19.25 16.81 1.70 o 3 5 0 0.66 0.59 0.99 o -18 1 1 21.93 28.46 1.15 o -17 1 1 285.47 297.41 6.17 o -16 1 1 1.42 1.10 0.65 o -15 1 1 165.67 157.50 2.07 o -14 1 1 74.67 66.14 1.13 o -13 1 1 25.78 28.24 0.77 o -12 1 1 16.03 15.18 0.50 o -11 1 1 176.65 178.10 1.89 o -10 1 1 448.15 439.69 3.29 o -9 1 1 1319.14 1244.46 8.50 o -8 1 1 318.59 280.83 2.17 o -7 1 1 2.76 3.55 0.79 o -6 1 1 1005.03 934.04 6.37 o -5 1 1 736.79 760.63 5.68 o -4 1 1 442.43 482.83 3.50 o -3 1 1 4505.80 4588.19 30.61 o -2 1 1 1152.36 1197.47 6.94 o -1 1 1 8250.88 8254.40 50.86 o 0 1 1 3312.94 3528.26 27.59 o 1 1 1 1967.71 2006.85 11.56 o 2 1 1 6933.71 6577.04 38.05 o 3 1 1 1454.76 1400.10 9.60 o 4 1 1 933.07 929.13 6.55 o 5 1 1 1253.16 1200.29 8.05 o 6 1 1 2182.86 2159.46 13.32 o 7 1 1 1249.58 1281.59 8.02 o 8 1 1 411.33 440.24 2.95 o 9 1 1 28.71 31.42 0.56 o 10 1 1 22.49 24.04 0.57 o 11 1 1 6.39 6.57 0.41 o 12 1 1 251.78 245.60 2.24 o 13 1 1 89.34 82.84 1.08 o 14 1 1 533.39 522.88 4.94 o 15 1 1 7.18 6.72 0.67 o 16 1 1 31.78 28.80 0.99 o 17 1 1 1.97 2.12 0.75 o 18 1 1 17.04 16.93 1.16 o -17 2 1 8.55 8.46 1.09 o -16 2 1 4.78 5.94 0.74 o -15 2 1 93.90 85.65 1.40 o -14 2 1 50.06 54.16 1.02 o -13 2 1 162.16 154.29 1.67 o -12 2 1 6.58 5.34 0.48 o -11 2 1 137.27 141.49 1.45 o -10 2 1 243.42 244.18 2.10 o -9 2 1 30.73 28.03 0.63 o -8 2 1 2.26 3.90 0.34 o -7 2 1 0.27 1.84 0.52 o -6 2 1 3.77 8.10 0.33 o -5 2 1 47.46 38.10 0.52 o -4 2 1 17.80 16.31 0.61 o -3 2 1 1713.44 1779.56 10.34 o -2 2 1 4275.11 4357.54 25.04 o -1 2 1 7.79 10.08 0.27 o 0 2 1 4.92 9.20 0.43 o 1 2 1 17.97 12.67 0.31 o 2 2 1 53.77 81.78 0.74 o 3 2 1 103.95 119.97 0.95 o 4 2 1 628.04 658.16 3.98 o 5 2 1 833.00 849.34 5.43 o 6 2 1 51.41 63.71 0.69 o 7 2 1 60.12 54.65 0.73 o 8 2 1 72.27 75.98 1.10 o 9 2 1 54.48 48.44 0.89 o 10 2 1 441.83 426.42 3.28 o 11 2 1 168.48 156.83 1.72 o 12 2 1 75.49 67.78 1.00 o 13 2 1 26.94 30.37 0.80 o 14 2 1 7.88 5.86 0.56 o 15 2 1 94.32 101.77 1.52 o 16 2 1 75.01 79.25 1.73 o 17 2 1 14.35 12.11 1.89 o -15 3 1 14.38 15.83 1.04 o -14 3 1 44.88 49.56 1.25 o -13 3 1 0.03 -0.77 0.63 o -12 3 1 58.42 58.84 1.19 o -11 3 1 212.18 197.45 2.16 o -10 3 1 158.91 139.50 1.69 o -9 3 1 2.39 3.25 0.51 o -8 3 1 1.17 3.76 0.47 o -7 3 1 1.00 7.88 1.83 o -6 3 1 1.47 4.24 0.43 o -5 3 1 51.59 46.28 0.83 o -4 3 1 713.09 720.70 5.66 o -3 3 1 79.36 74.43 0.83 o -2 3 1 126.25 128.37 1.29 o -1 3 1 18.97 18.67 0.75 o 0 3 1 86.45 84.98 0.78 o 1 3 1 295.03 302.11 2.53 o 2 3 1 3.07 3.91 0.34 o 3 3 1 19.50 20.28 1.61 o 4 3 1 19.19 14.78 0.46 o 5 3 1 6.88 4.05 0.45 o 6 3 1 0.00 0.15 0.37 o 7 3 1 98.97 87.36 1.19 o 8 3 1 136.51 131.33 1.55 o 9 3 1 2.94 2.44 0.51 o 10 3 1 0.99 1.94 0.53 o 11 3 1 5.25 7.78 0.64 o 12 3 1 13.61 19.23 0.80 o 13 3 1 9.92 16.78 0.83 o 14 3 1 2.09 2.34 0.72 o -11 4 1 4.59 2.35 0.87 o -10 4 1 1.15 0.79 0.81 o -9 4 1 0.09 0.63 0.72 o -8 4 1 3.20 2.62 0.72 o -7 4 1 44.25 36.59 1.13 o -6 4 1 11.14 13.70 0.82 o -5 4 1 0.37 0.42 0.57 o -4 4 1 6.66 3.93 0.61 o -3 4 1 39.08 33.74 0.99 o -2 4 1 24.01 24.12 0.86 o -1 4 1 0.69 1.41 0.49 o 0 4 1 31.18 29.93 0.94 o 1 4 1 0.05 0.15 0.50 o 2 4 1 1.13 0.82 0.58 o 3 4 1 0.12 -0.07 0.47 o 4 4 1 1.42 0.93 0.60 o 5 4 1 12.87 12.87 0.70 o 6 4 1 18.27 17.44 1.18 o 7 4 1 0.47 0.42 0.65 o 8 4 1 1.96 2.74 0.73 o 9 4 1 3.61 4.31 0.76 o 10 4 1 0.08 -0.25 0.79 o 11 4 1 0.93 2.69 0.99 o -3 5 1 0.81 1.48 1.00 o -2 5 1 2.28 0.96 0.95 o -1 5 1 0.04 0.42 0.93 o 0 5 1 7.62 8.60 1.28 o 1 5 1 10.27 10.04 1.31 o 2 5 1 0.01 0.32 0.96 o 3 5 1 0.08 -0.28 0.95 o -18 0 2 12.35 10.67 1.27 o -17 0 2 20.13 15.98 1.30 o -16 0 2 4.25 2.14 0.93 o -15 0 2 429.06 424.99 5.95 o -14 0 2 139.82 142.07 2.62 o -13 0 2 156.32 154.88 2.67 o -12 0 2 0.07 0.06 0.54 o -11 0 2 48.42 53.20 1.03 o -10 0 2 7.08 13.46 1.30 o -9 0 2 117.19 103.16 1.93 o -8 0 2 160.89 196.45 1.89 o -7 0 2 2571.30 2533.11 20.65 o -6 0 2 6593.55 6201.63 101.42 o -5 0 2 9263.30 8377.57 182.18 o -4 0 2 6127.08 5515.70 111.53 o -3 0 2 17562.13 13114.15 354.76 o -2 0 2 7213.21 6202.67 90.82 o -1 0 2 188.60 195.13 3.52 o 1 0 2 27.08 17.16 1.53 o 2 0 2 2045.18 2075.52 17.20 o 3 0 2 478.15 506.07 4.22 o 4 0 2 512.77 571.31 4.77 o 5 0 2 1434.60 1518.90 12.43 o 6 0 2 1908.68 1838.23 15.02 o 7 0 2 80.44 90.38 1.01 o 8 0 2 3582.98 3565.97 28.98 o 9 0 2 1802.22 1695.41 13.99 o 10 0 2 1438.21 1431.27 11.92 o 11 0 2 533.85 524.43 6.69 o 12 0 2 133.66 140.85 3.22 o 13 0 2 1843.70 1760.80 20.74 o 14 0 2 50.43 56.98 2.56 o 15 0 2 105.75 94.04 2.18 o 16 0 2 78.38 83.84 2.19 o 17 0 2 186.09 198.17 4.97 o 18 0 2 13.07 21.90 1.52 o -18 1 2 12.27 17.62 1.57 o -17 1 2 0.50 0.18 0.77 o -16 1 2 0.57 0.36 0.66 o -15 1 2 0.00 -0.06 0.60 o -14 1 2 18.26 14.39 0.87 o -13 1 2 19.32 21.17 0.66 o -12 1 2 82.13 78.38 0.99 o -11 1 2 2.82 2.40 0.35 o -10 1 2 13.25 14.00 0.43 o -9 1 2 15.09 14.75 0.61 o -8 1 2 324.94 328.93 2.49 o -7 1 2 854.43 933.36 6.40 o -6 1 2 636.74 728.20 5.03 o -5 1 2 20.61 20.36 0.38 o -4 1 2 924.46 933.06 6.93 o -3 1 2 320.51 330.48 2.01 o -2 1 2 212.84 241.59 2.12 o -1 1 2 13894.82 13125.19 124.56 o 0 1 2 10945.87 10505.77 141.60 o 1 1 2 2114.61 2217.60 12.80 o 2 1 2 4243.92 4198.48 26.30 o 3 1 2 0.03 -0.03 0.09 o 4 1 2 568.73 584.44 4.01 o 5 1 2 0.45 1.01 0.15 o 6 1 2 2.30 1.24 0.17 o 7 1 2 224.94 221.70 1.72 o 8 1 2 142.01 137.80 1.20 o 9 1 2 0.21 1.15 0.47 o 10 1 2 173.68 177.09 1.58 o 11 1 2 1055.63 1039.17 7.25 o 12 1 2 315.33 307.00 2.50 o 13 1 2 14.34 14.39 0.53 o 14 1 2 14.29 17.52 0.77 o 15 1 2 1.60 1.48 0.58 o 16 1 2 10.85 11.04 1.37 o 17 1 2 19.34 24.57 1.01 o 18 1 2 0.16 -0.43 1.19 o -17 2 2 11.55 14.19 0.97 o -16 2 2 10.85 7.59 1.23 o -15 2 2 21.03 20.40 0.83 o -14 2 2 40.41 44.47 0.96 o -13 2 2 11.40 13.45 0.60 o -12 2 2 0.18 0.52 0.42 o -11 2 2 32.05 28.25 0.71 o -10 2 2 25.63 23.95 0.75 o -9 2 2 293.69 286.20 2.33 o -8 2 2 97.14 93.12 1.55 o -7 2 2 333.72 325.78 2.52 o -6 2 2 179.73 186.20 1.64 o -5 2 2 78.01 87.06 1.03 o -4 2 2 728.90 699.08 4.52 o -3 2 2 9.50 8.52 0.49 o -2 2 2 287.10 267.47 1.78 o -1 2 2 752.48 755.53 4.51 o 0 2 2 1306.77 1364.38 7.97 o 1 2 2 326.16 371.17 2.33 o 2 2 2 449.04 459.15 2.83 o 3 2 2 780.78 814.94 4.86 o 4 2 2 896.83 911.12 5.42 o 5 2 2 56.79 51.67 0.70 o 6 2 2 32.27 44.06 0.57 o 7 2 2 102.77 116.61 1.14 o 8 2 2 73.42 72.22 0.88 o 9 2 2 9.96 9.33 0.42 o 10 2 2 276.62 262.80 2.22 o 11 2 2 381.46 356.76 2.87 o 12 2 2 35.78 32.77 0.81 o 13 2 2 6.17 7.19 0.55 o 14 2 2 76.77 75.08 1.27 o 15 2 2 16.70 18.71 0.80 o 16 2 2 49.58 52.27 1.39 o -15 3 2 1.61 1.94 0.79 o -14 3 2 1.00 0.62 0.67 o -13 3 2 11.36 12.81 0.77 o -12 3 2 15.38 16.22 0.79 o -11 3 2 24.73 22.13 0.76 o -10 3 2 36.84 37.81 1.03 o -9 3 2 12.11 14.63 0.72 o -8 3 2 0.24 1.26 0.46 o -7 3 2 17.33 19.54 0.84 o -6 3 2 99.49 98.23 1.11 o -5 3 2 8.78 6.41 0.76 o -4 3 2 33.80 39.13 1.25 o -3 3 2 88.09 88.78 0.86 o -2 3 2 0.54 0.44 0.32 o -1 3 2 308.13 325.13 2.35 o 0 3 2 86.52 85.47 0.90 o 1 3 2 68.46 74.59 0.83 o 2 3 2 23.51 27.02 0.64 o 3 3 2 0.11 -0.01 0.32 o 4 3 2 27.06 22.29 0.57 o 5 3 2 26.51 24.45 0.83 o 6 3 2 2.42 1.68 0.46 o 7 3 2 35.51 30.65 0.88 o 8 3 2 0.07 -0.07 0.44 o 9 3 2 7.89 7.85 0.58 o 10 3 2 43.94 42.84 0.97 o 11 3 2 16.67 17.39 0.76 o 12 3 2 50.70 53.39 1.15 o 13 3 2 0.54 0.61 0.66 o 14 3 2 4.38 3.35 0.70 o -11 4 2 0.21 0.01 0.81 o -10 4 2 3.87 2.86 0.84 o -9 4 2 4.88 5.92 0.80 o -8 4 2 34.56 37.20 1.14 o -7 4 2 30.01 26.12 1.02 o -6 4 2 4.07 3.63 0.70 o -5 4 2 61.14 48.70 1.17 o -4 4 2 0.34 1.02 0.60 o -3 4 2 7.38 9.37 0.92 o -2 4 2 30.98 34.31 1.01 o -1 4 2 25.90 28.81 0.84 o 0 4 2 9.07 11.21 0.68 o 1 4 2 18.45 18.18 0.69 o 2 4 2 17.54 20.24 0.98 o 3 4 2 34.98 41.73 0.97 o 4 4 2 37.59 37.80 1.05 o 5 4 2 2.47 2.27 0.65 o 6 4 2 3.99 7.09 0.80 o 7 4 2 6.12 9.80 0.82 o 8 4 2 1.26 0.46 0.68 o 9 4 2 3.43 3.13 0.78 o 10 4 2 26.21 23.14 1.10 o 11 4 2 3.90 4.34 1.28 o -3 5 2 5.04 4.15 1.05 o -2 5 2 1.42 1.12 0.97 o -1 5 2 2.13 1.61 0.97 o 0 5 2 3.01 1.88 1.09 o 1 5 2 0.67 0.59 1.14 o 2 5 2 1.10 1.05 0.96 o 3 5 2 0.30 -0.48 1.17 o -18 1 3 69.40 69.49 1.61 o -17 1 3 48.22 50.76 1.35 o -16 1 3 28.84 30.63 1.03 o -15 1 3 72.58 68.37 1.31 o -14 1 3 2.52 1.55 0.49 o -13 1 3 55.32 58.94 1.02 o -12 1 3 574.06 549.25 4.78 o -11 1 3 479.72 460.65 3.47 o -10 1 3 74.47 72.12 0.88 o -9 1 3 267.78 267.84 2.13 o -8 1 3 271.65 292.94 3.54 o -7 1 3 2356.17 2422.95 14.98 o -6 1 3 1377.28 1574.37 9.79 o -5 1 3 293.30 296.64 2.00 o -4 1 3 307.21 382.22 2.34 o -3 1 3 7764.56 7490.98 43.31 o -2 1 3 2001.89 2060.25 11.90 o -1 1 3 5506.12 5329.30 30.86 o 0 1 3 15715.24 14132.72 254.28 o 1 1 3 6650.12 6420.44 39.68 o 2 1 3 9.16 4.86 0.14 o 3 1 3 761.05 723.96 4.26 o 4 1 3 1427.28 1360.45 7.90 o 5 1 3 90.85 80.12 0.63 o 6 1 3 35.07 37.04 0.49 o 7 1 3 13.67 16.85 0.32 o 8 1 3 55.76 62.24 0.66 o 9 1 3 144.52 144.12 1.32 o 10 1 3 2810.04 2715.36 18.16 o 11 1 3 373.74 360.68 2.82 o 12 1 3 67.30 65.73 0.92 o 13 1 3 31.80 29.47 0.73 o 14 1 3 5.72 7.61 0.64 o 15 1 3 249.61 240.26 2.73 o 16 1 3 61.45 67.53 1.41 o 17 1 3 113.21 115.09 2.24 o -17 2 3 38.58 41.67 1.36 o -16 2 3 3.47 3.58 0.71 o -15 2 3 1.32 2.06 0.64 o -14 2 3 11.50 12.80 0.62 o -13 2 3 2.76 2.27 0.48 o -12 2 3 67.64 71.31 1.25 o -11 2 3 7.31 11.46 0.50 o -10 2 3 94.22 89.98 1.09 o -9 2 3 0.16 0.42 0.32 o -8 2 3 67.22 69.78 0.88 o -7 2 3 515.49 504.10 3.70 o -6 2 3 312.67 334.00 2.55 o -5 2 3 1852.77 1947.50 11.33 o -4 2 3 468.22 545.16 3.34 o -3 2 3 612.49 607.40 3.68 o -2 2 3 76.55 69.36 0.65 o -1 2 3 672.06 675.96 4.06 o 0 2 3 1473.62 1542.59 8.99 o 1 2 3 34.97 33.51 0.64 o 2 2 3 153.19 143.68 1.59 o 3 2 3 44.31 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