#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2102769.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_2102769_Fobs loop_ _publ_author_name 'Luthe, G.' 'Swenson, D. C.' 'Robertson, L. W.' _publ_section_title ; Influence of fluoro-substitution on the planarity of 4-chlorobiphenyl (PCB 3) ; _journal_coeditor_code BK5043 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 319 _journal_page_last 327 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.966 _cell_angle_gamma 90.000 _cell_length_a 11.3527 _cell_length_b 3.9099 _cell_length_c 21.9200 _exptl_crystal_F_000 424.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bk50433primeF-PCB3sup5.hkl _[local]_cod_data_source_block 3'F-PCB3 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Rob06_1 sample #05162a 3'F-PCB' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.96 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 177.32 169.39 3.03 o 4 0 0 6524.97 6421.93 143.96 o 6 0 0 1224.54 1194.27 17.87 o 8 0 0 113.37 129.27 2.76 o 10 0 0 42.84 49.43 1.85 o 12 0 0 14.54 14.83 1.95 o 1 1 0 1261.59 1359.51 14.85 o 2 1 0 8273.26 8146.49 103.78 o 3 1 0 1873.01 1789.21 15.75 o 4 1 0 42.15 34.74 0.88 o 5 1 0 442.17 499.65 6.60 o 6 1 0 156.20 158.99 4.55 o 7 1 0 115.35 108.42 2.01 o 8 1 0 157.48 158.90 2.41 o 9 1 0 5.43 6.17 0.82 o 10 1 0 44.94 39.20 1.10 o 11 1 0 13.76 10.82 1.46 o 12 1 0 14.49 16.60 1.42 o 0 2 0 1280.40 1219.38 15.37 o 1 2 0 101.97 95.45 1.04 o 2 2 0 95.76 107.30 2.15 o 3 2 0 9.91 8.85 0.41 o 4 2 0 131.62 132.60 3.89 o 5 2 0 323.69 309.44 3.18 o 6 2 0 248.77 234.00 6.46 o 7 2 0 122.13 126.59 2.10 o 8 2 0 38.87 40.21 0.99 o 9 2 0 0.52 0.83 0.83 o 10 2 0 0.03 -0.50 1.19 o 11 2 0 45.66 51.99 2.14 o 12 2 0 3.47 8.06 1.90 o 1 3 0 269.22 281.13 24.01 o 2 3 0 12.55 14.53 1.47 o 3 3 0 527.43 575.66 10.42 o 4 3 0 84.57 85.28 2.20 o 5 3 0 2.45 -1.24 2.03 o 6 3 0 128.77 98.32 30.81 o 7 3 0 85.40 88.35 3.40 o 8 3 0 22.33 21.98 1.73 o 9 3 0 57.70 60.44 2.39 o 10 3 0 0.45 -1.31 2.34 o 1 4 0 151.08 140.99 5.61 o 3 4 0 63.16 64.19 7.49 o 4 4 0 3.84 1.43 2.21 o 5 4 0 202.28 181.69 18.98 o -13 0 1 0.93 5.67 2.72 o -11 0 1 43.73 51.90 2.71 o -9 0 1 112.17 113.15 2.14 o -7 0 1 378.88 387.46 6.98 o -5 0 1 2393.06 2317.52 33.87 o -3 0 1 329.39 321.11 6.13 o 3 0 1 141.77 161.90 3.77 o 5 0 1 41.80 53.90 1.36 o 7 0 1 108.11 89.63 2.00 o 9 0 1 52.70 61.53 1.94 o 11 0 1 97.36 97.01 3.17 o 13 0 1 50.47 54.80 3.85 o -13 1 1 24.21 26.23 2.57 o -12 1 1 0.02 -1.09 1.24 o -11 1 1 69.15 55.62 1.76 o -10 1 1 12.16 13.21 1.43 o -9 1 1 187.41 190.49 5.57 o -8 1 1 78.96 72.28 2.06 o -7 1 1 1.37 -0.55 0.55 o -6 1 1 157.93 169.51 3.01 o -5 1 1 123.75 117.46 2.16 o -4 1 1 214.57 269.66 2.35 o -3 1 1 989.26 924.65 14.27 o -2 1 1 4798.61 4828.64 64.39 o -1 1 1 74.32 78.54 1.70 o 0 1 1 1889.97 1856.92 22.85 o 2 1 1 2212.34 2211.87 43.42 o 3 1 1 39.38 34.83 0.48 o 4 1 1 0.24 5.09 0.33 o 5 1 1 1.71 11.49 0.49 o 6 1 1 51.23 58.45 2.13 o 7 1 1 11.12 13.35 1.35 o 8 1 1 26.24 26.62 1.43 o 9 1 1 66.51 59.59 1.64 o 10 1 1 28.34 22.61 1.08 o 11 1 1 93.82 85.06 2.52 o 12 1 1 25.51 23.21 2.24 o -12 2 1 42.37 47.33 5.63 o -11 2 1 11.38 7.31 1.30 o -10 2 1 18.07 22.43 1.16 o -9 2 1 55.19 51.30 1.42 o -8 2 1 91.08 89.22 1.60 o -7 2 1 0.06 1.24 0.73 o -6 2 1 175.04 169.85 2.36 o -5 2 1 46.31 61.66 1.14 o -4 2 1 906.72 856.26 8.60 o -3 2 1 2106.24 2337.36 43.30 o -2 2 1 452.75 438.06 4.95 o -1 2 1 961.60 1032.81 9.69 o 0 2 1 1261.31 1241.42 15.26 o 1 2 1 1843.69 1926.42 22.82 o 2 2 1 992.17 994.14 12.14 o 3 2 1 268.11 287.03 3.12 o 4 2 1 491.83 496.92 5.11 o 5 2 1 18.50 17.60 0.60 o 6 2 1 197.22 204.58 2.91 o 7 2 1 97.69 95.79 1.40 o 8 2 1 5.00 4.80 0.76 o 9 2 1 108.51 100.76 1.88 o 10 2 1 7.86 7.77 1.23 o 11 2 1 1.38 2.42 1.51 o -10 3 1 0.78 -0.61 3.16 o -9 3 1 10.44 8.49 1.94 o -8 3 1 0.25 -0.59 1.48 o -7 3 1 0.01 3.56 1.66 o -6 3 1 228.23 227.09 6.23 o -5 3 1 110.31 99.73 2.50 o -4 3 1 213.65 213.99 3.96 o -3 3 1 31.38 29.71 1.61 o -2 3 1 5.49 4.93 1.67 o -1 3 1 103.15 112.30 2.10 o 0 3 1 111.05 101.11 4.68 o 1 3 1 48.87 45.15 1.45 o 2 3 1 30.67 29.00 4.97 o 3 3 1 30.68 38.87 1.96 o 4 3 1 648.88 641.78 10.08 o 5 3 1 15.47 14.12 4.97 o 6 3 1 0.02 0.85 2.26 o 7 3 1 23.12 23.96 2.73 o 8 3 1 27.36 27.93 3.15 o 9 3 1 12.52 12.60 2.05 o 10 3 1 33.26 39.45 2.43 o -5 4 1 0.83 3.12 2.43 o -4 4 1 37.26 38.19 3.45 o -3 4 1 4.18 6.27 1.79 o -2 4 1 4.91 6.10 1.77 o -1 4 1 0.73 0.52 5.43 o 0 4 1 13.01 14.50 2.06 o 2 4 1 19.97 29.36 3.84 o 3 4 1 0.21 4.40 6.37 o 4 4 1 7.56 8.82 1.84 o 5 4 1 0.37 0.38 4.62 o 6 4 1 0.44 -2.09 6.58 o -12 0 2 4.42 9.44 1.57 o -10 0 2 392.71 352.35 7.48 o -8 0 2 16.61 14.33 0.82 o -6 0 2 2536.28 2929.92 41.95 o -4 0 2 246.72 238.16 2.69 o 2 0 2 478.93 525.91 11.42 o 4 0 2 1006.04 989.80 22.66 o 6 0 2 47.82 29.99 3.21 o 8 0 2 167.18 140.42 5.96 o 10 0 2 512.22 546.17 9.79 o 12 0 2 31.96 28.42 2.25 o -13 1 2 14.49 20.17 3.11 o -12 1 2 22.12 26.32 3.05 o -11 1 2 10.36 10.58 1.72 o -10 1 2 7.30 7.73 0.96 o -9 1 2 17.91 15.62 0.83 o -8 1 2 38.18 31.05 0.88 o -7 1 2 193.10 201.45 2.17 o -6 1 2 237.09 228.85 2.37 o -5 1 2 86.05 105.38 1.02 o -4 1 2 1300.22 1376.61 10.06 o -3 1 2 188.07 199.40 1.62 o -2 1 2 4576.00 4561.03 55.14 o -1 1 2 5787.26 5921.12 75.96 o 0 1 2 4220.66 4131.34 92.59 o 1 1 2 106.56 92.92 2.19 o 2 1 2 3.38 -0.53 0.53 o 3 1 2 17.16 8.84 0.90 o 4 1 2 334.93 328.67 3.21 o 5 1 2 58.32 61.59 1.86 o 6 1 2 627.32 622.73 6.47 o 7 1 2 125.95 113.90 1.64 o 8 1 2 29.26 28.24 0.89 o 9 1 2 27.86 27.93 1.08 o 10 1 2 89.19 86.50 1.76 o 11 1 2 13.81 14.05 2.24 o 12 1 2 38.70 41.65 1.67 o -12 2 2 4.18 11.17 3.87 o -11 2 2 0.07 2.01 1.30 o -10 2 2 15.11 16.81 1.41 o -9 2 2 57.29 55.11 1.71 o -8 2 2 15.37 17.40 0.88 o -7 2 2 1.99 1.97 0.47 o -6 2 2 2.55 1.06 0.54 o -5 2 2 253.07 241.29 16.88 o -4 2 2 240.36 218.56 3.52 o -3 2 2 218.99 207.43 2.83 o -2 2 2 101.46 107.40 2.84 o -1 2 2 33.03 33.67 0.90 o 0 2 2 474.20 478.65 10.31 o 1 2 2 103.10 103.64 5.60 o 2 2 2 3.54 4.45 1.17 o 3 2 2 96.54 91.17 1.46 o 4 2 2 290.18 266.75 33.88 o 5 2 2 141.83 134.60 2.40 o 6 2 2 69.68 69.06 2.08 o 7 2 2 3.63 7.05 0.79 o 8 2 2 0.15 -0.85 0.85 o 9 2 2 21.83 20.90 1.03 o 10 2 2 0.92 2.46 2.89 o 11 2 2 2.51 4.30 2.05 o -10 3 2 4.54 4.44 1.98 o -9 3 2 12.13 9.23 4.38 o -8 3 2 29.31 28.10 1.72 o -7 3 2 61.69 63.74 3.45 o -6 3 2 39.90 31.66 1.69 o -5 3 2 149.09 147.74 9.39 o -4 3 2 96.36 101.50 4.21 o -3 3 2 37.89 32.74 6.39 o -2 3 2 30.40 37.65 1.81 o -1 3 2 354.68 405.83 6.50 o 0 3 2 51.13 55.94 1.61 o 1 3 2 32.56 31.39 0.98 o 2 3 2 115.98 116.01 7.34 o 3 3 2 4.60 6.81 2.21 o 4 3 2 17.17 13.25 1.26 o 5 3 2 3.12 2.96 1.14 o 6 3 2 1.00 2.33 3.59 o 7 3 2 114.50 114.34 3.90 o 8 3 2 0.09 1.59 2.46 o 9 3 2 16.32 12.20 2.77 o -6 4 2 34.66 31.34 3.62 o -5 4 2 217.22 228.47 10.74 o -4 4 2 3.21 0.45 3.76 o -3 4 2 99.23 121.06 5.22 o -2 4 2 33.24 35.16 4.72 o -1 4 2 14.54 16.47 2.54 o 1 4 2 61.45 62.61 2.76 o 2 4 2 66.15 72.52 5.32 o 3 4 2 24.31 23.48 3.97 o 4 4 2 35.08 38.82 2.58 o 5 4 2 5.42 5.99 3.63 o 6 4 2 34.62 14.94 8.32 o -13 0 3 38.58 42.23 2.28 o -11 0 3 11.73 12.96 1.50 o -9 0 3 35.89 34.64 1.91 o -7 0 3 539.95 528.73 6.77 o -5 0 3 130.53 164.13 2.39 o -3 0 3 3788.81 3561.53 89.99 o -1 0 3 757.61 735.41 9.81 o 1 0 3 1719.90 1880.30 87.44 o 3 0 3 2083.13 2351.94 40.15 o 5 0 3 774.62 790.72 27.67 o 7 0 3 12.51 16.31 2.74 o 9 0 3 323.07 324.69 8.12 o 11 0 3 0.01 0.85 1.52 o -13 1 3 9.23 7.48 1.82 o -12 1 3 6.42 6.26 1.12 o -11 1 3 40.33 45.34 1.35 o -10 1 3 92.53 85.14 2.66 o -9 1 3 1.07 0.67 0.73 o -8 1 3 48.36 45.19 0.96 o -7 1 3 25.41 25.57 0.72 o -6 1 3 0.51 7.72 1.01 o -5 1 3 3517.15 3711.91 34.27 o -4 1 3 1262.46 1316.34 10.31 o -3 1 3 647.48 644.88 5.37 o -2 1 3 712.72 723.83 8.81 o -1 1 3 7202.87 7114.23 128.27 o 0 1 3 3563.01 3507.57 57.38 o 1 1 3 3792.89 3779.08 50.20 o 2 1 3 412.26 417.91 7.11 o 3 1 3 433.19 389.06 8.11 o 4 1 3 90.47 93.65 1.62 o 5 1 3 440.14 424.59 4.41 o 6 1 3 405.21 405.87 4.67 o 7 1 3 777.68 758.82 7.87 o 8 1 3 160.55 151.28 3.40 o 9 1 3 131.49 137.50 3.42 o 10 1 3 25.03 25.53 2.55 o 11 1 3 217.56 229.11 3.52 o 12 1 3 62.40 68.29 2.55 o -12 2 3 0.70 6.64 2.77 o -11 2 3 0.03 3.91 2.90 o -10 2 3 46.34 35.95 1.86 o -9 2 3 37.16 33.13 1.37 o -8 2 3 479.41 471.03 5.83 o -7 2 3 83.47 88.46 1.62 o -6 2 3 298.11 298.44 3.69 o -5 2 3 304.13 321.03 3.98 o -4 2 3 92.64 81.68 2.96 o -3 2 3 2715.34 2874.86 38.94 o -2 2 3 1149.57 1138.17 12.23 o -1 2 3 0.15 7.01 2.45 o 0 2 3 1712.17 1783.32 22.66 o 1 2 3 132.54 147.71 3.88 o 2 2 3 472.32 451.68 6.56 o 3 2 3 30.19 33.50 2.17 o 4 2 3 797.68 688.37 128.06 o 5 2 3 4.89 3.29 0.56 o 6 2 3 29.86 27.70 0.79 o 7 2 3 57.06 52.76 1.15 o 8 2 3 384.86 398.67 4.72 o 9 2 3 66.16 59.30 1.43 o 10 2 3 69.50 75.55 2.21 o 11 2 3 104.51 102.35 2.87 o -10 3 3 24.75 36.47 2.22 o -9 3 3 22.02 20.04 2.22 o -8 3 3 5.07 8.61 2.55 o -7 3 3 0.51 2.73 1.61 o -6 3 3 458.21 449.88 12.69 o -5 3 3 141.44 136.99 9.19 o -4 3 3 19.53 18.86 1.55 o -3 3 3 96.46 86.01 2.08 o -2 3 3 7.15 10.63 1.54 o -1 3 3 282.39 306.24 13.68 o 0 3 3 184.15 202.70 3.68 o 1 3 3 68.81 55.40 4.10 o 2 3 3 312.31 357.11 47.70 o 3 3 3 13.09 14.58 2.15 o 4 3 3 1.46 7.31 1.64 o 5 3 3 5.03 9.22 3.31 o 6 3 3 277.74 295.70 6.57 o 7 3 3 136.66 133.17 6.48 o 8 3 3 10.66 11.02 1.79 o 9 3 3 98.65 99.84 3.37 o -6 4 3 14.87 10.22 6.82 o -5 4 3 7.27 6.51 2.91 o -4 4 3 0.68 0.29 2.32 o -3 4 3 11.31 10.99 1.90 o -2 4 3 7.56 11.79 1.86 o -1 4 3 19.56 22.70 8.41 o 0 4 3 6.97 2.21 2.15 o 1 4 3 14.95 13.56 3.09 o 3 4 3 11.73 9.75 2.76 o 4 4 3 110.13 95.98 5.27 o 5 4 3 2.71 -0.14 2.20 o 6 4 3 4.01 5.20 3.84 o -12 0 4 450.51 447.94 11.53 o -10 0 4 0.10 3.70 2.50 o -8 0 4 77.66 55.04 1.69 o -6 0 4 1586.91 1554.01 19.33 o -4 0 4 1759.73 1710.87 19.59 o 0 0 4 347.36 364.79 5.40 o 2 0 4 612.22 707.73 23.86 o 4 0 4 348.84 347.60 8.21 o 6 0 4 108.29 128.75 2.70 o 8 0 4 2.86 5.66 1.12 o 10 0 4 657.01 657.90 12.48 o 12 0 4 10.16 8.86 1.81 o -13 1 4 4.08 4.90 2.00 o -12 1 4 26.21 29.56 1.83 o -11 1 4 6.73 4.64 1.01 o -10 1 4 146.70 143.89 2.20 o -9 1 4 129.04 132.24 1.92 o -8 1 4 266.37 278.05 3.25 o -7 1 4 393.85 429.35 4.62 o -6 1 4 212.69 198.10 2.61 o -5 1 4 558.64 540.88 5.50 o -4 1 4 1161.21 1128.72 9.46 o -3 1 4 48.43 34.46 1.14 o -2 1 4 126.19 126.80 1.66 o -1 1 4 253.49 271.37 3.16 o 0 1 4 196.47 235.63 2.99 o 1 1 4 1382.28 1357.51 17.74 o 2 1 4 640.00 640.40 5.64 o 3 1 4 9.92 11.08 0.79 o 4 1 4 273.08 281.77 5.07 o 5 1 4 29.36 34.61 0.88 o 6 1 4 30.71 33.81 1.18 o 7 1 4 46.51 49.00 1.38 o 8 1 4 825.06 813.34 10.19 o 9 1 4 230.66 231.84 3.53 o 10 1 4 0.12 0.46 0.96 o 11 1 4 0.07 0.97 1.08 o 12 1 4 48.28 55.57 2.65 o -12 2 4 16.31 16.60 2.04 o -11 2 4 14.57 13.61 1.82 o -10 2 4 2.19 4.80 5.29 o -9 2 4 29.36 31.18 1.22 o -8 2 4 34.31 36.13 2.65 o -7 2 4 107.58 106.99 2.29 o -6 2 4 6.90 5.65 1.18 o -5 2 4 31.95 33.34 2.06 o -4 2 4 121.02 135.37 2.34 o -3 2 4 46.95 46.48 0.92 o -2 2 4 155.14 176.86 2.56 o -1 2 4 96.75 82.47 1.99 o 0 2 4 224.23 238.47 2.80 o 1 2 4 151.58 158.71 2.15 o 2 2 4 168.17 162.33 5.40 o 3 2 4 332.02 323.66 7.76 o 4 2 4 125.60 122.66 3.97 o 5 2 4 77.55 71.30 2.60 o 6 2 4 100.76 94.43 2.04 o 7 2 4 23.33 21.53 0.84 o 8 2 4 291.62 283.82 3.32 o 9 2 4 11.18 12.38 1.56 o 10 2 4 84.31 84.17 2.55 o 11 2 4 55.73 51.95 2.55 o -10 3 4 3.93 10.34 1.98 o -9 3 4 174.19 172.93 4.71 o -8 3 4 67.42 65.85 5.76 o -7 3 4 2.72 5.65 1.70 o -6 3 4 1.63 -0.72 1.38 o -5 3 4 276.83 293.11 12.77 o -4 3 4 12.41 11.72 3.14 o -3 3 4 468.39 481.91 8.22 o -2 3 4 17.43 16.43 1.04 o -1 3 4 208.13 206.73 9.35 o 0 3 4 18.81 21.02 1.96 o 1 3 4 337.86 346.91 6.02 o 2 3 4 11.79 9.25 2.24 o 3 3 4 10.54 8.58 1.24 o 4 3 4 13.53 14.48 1.34 o 5 3 4 36.78 43.04 2.22 o 6 3 4 27.23 24.03 3.35 o 7 3 4 14.13 14.81 1.18 o 8 3 4 0.63 -1.94 1.94 o 9 3 4 34.01 33.48 1.96 o -4 4 4 2.01 3.41 4.57 o -3 4 4 14.63 22.58 2.49 o -2 4 4 12.15 16.21 2.69 o -1 4 4 109.80 120.47 3.84 o 0 4 4 103.45 99.89 3.61 o 1 4 4 18.06 16.21 2.39 o 2 4 4 4.62 0.46 5.54 o 3 4 4 2.25 -3.70 3.70 o 4 4 4 32.81 25.50 3.37 o 5 4 4 83.73 60.20 20.79 o 6 4 4 7.41 4.50 4.07 o -13 0 5 35.84 41.86 3.06 o -11 0 5 3.15 2.18 1.22 o -9 0 5 1.30 2.87 1.43 o -7 0 5 735.86 811.37 13.20 o -5 0 5 311.99 300.06 4.84 o -3 0 5 923.21 913.23 17.70 o -1 0 5 1286.48 1269.56 17.03 o 1 0 5 2016.70 2082.71 48.63 o 3 0 5 107.38 93.98 2.90 o 5 0 5 556.79 633.45 13.58 o 7 0 5 367.73 376.81 6.62 o 9 0 5 459.95 475.20 8.46 o 11 0 5 0.32 1.59 2.09 o -13 1 5 12.72 16.88 6.21 o -12 1 5 15.20 9.55 1.47 o -11 1 5 139.14 135.66 3.89 o -10 1 5 58.71 55.31 1.51 o -9 1 5 42.27 42.01 1.15 o -8 1 5 98.87 92.71 1.65 o -7 1 5 210.97 235.43 3.28 o -6 1 5 89.24 97.99 1.70 o -5 1 5 94.52 96.19 1.46 o -4 1 5 184.11 185.00 2.05 o -3 1 5 419.95 404.96 5.60 o -2 1 5 218.68 232.20 2.90 o -1 1 5 1079.33 1079.55 14.17 o 0 1 5 1603.85 1626.71 19.26 o 1 1 5 73.80 76.22 1.11 o 2 1 5 104.49 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