#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215820.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_2215820_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Fuess, Hartmut' _publ_section_title ; 2-Chloro-N-(4-chlorophenyl)acetamide ; _journal_coeditor_code BT2563 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4488 _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 99.890 _cell_angle_gamma 90.000 _cell_length_a 4.4223 _cell_length_b 22.4690 _cell_length_c 9.0220 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file bt2563Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' G25 P21/N' _shelx_refln_list_code 4 _shelx_f_calc_maximum 152.34 _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 2229.36 2421.01 17.85 o 4 0 0 78.70 77.72 2.47 o 1 1 0 726.98 782.91 6.72 o 2 1 0 83.48 99.16 2.73 o 3 1 0 1.39 -2.21 2.21 o 4 1 0 0.24 1.25 2.25 o 5 1 0 13.77 12.77 1.21 o 0 2 0 503.94 375.24 3.40 o 1 2 0 3469.15 3735.27 18.94 o 2 2 0 486.38 553.91 7.99 o 3 2 0 77.57 84.89 2.43 o 4 2 0 40.73 39.31 1.99 o 5 2 0 0.49 0.61 1.95 o 1 3 0 17042.31 18947.35 158.24 o 2 3 0 11.32 12.59 1.00 o 3 3 0 430.49 461.50 9.91 o 4 3 0 52.46 52.53 2.25 o 5 3 0 17.61 15.45 1.34 o 0 4 0 425.72 345.74 4.33 o 1 4 0 224.91 200.03 3.98 o 2 4 0 750.31 783.57 10.12 o 3 4 0 78.23 99.37 2.99 o 4 4 0 3.38 4.11 1.30 o 5 4 0 0.01 0.30 1.86 o 1 5 0 64.52 50.98 1.65 o 2 5 0 450.75 504.73 8.37 o 3 5 0 48.31 57.56 2.08 o 4 5 0 5.51 13.41 1.56 o 5 5 0 2.47 1.69 1.69 o 0 6 0 913.25 749.24 7.70 o 1 6 0 174.91 128.69 3.75 o 2 6 0 1979.13 1994.42 18.24 o 3 6 0 7.09 5.45 1.51 o 4 6 0 27.65 28.27 1.82 o 5 6 0 11.48 7.96 1.04 o 1 7 0 169.00 135.07 3.92 o 2 7 0 70.62 77.11 2.34 o 3 7 0 192.05 190.33 5.51 o 4 7 0 85.70 89.59 2.86 o 5 7 0 10.26 5.11 1.13 o 0 8 0 192.88 161.86 4.10 o 1 8 0 416.69 363.11 6.75 o 2 8 0 106.55 104.54 2.99 o 3 8 0 47.58 52.10 2.21 o 4 8 0 54.41 49.97 2.38 o 1 9 0 179.17 143.51 4.05 o 2 9 0 829.38 722.23 11.69 o 3 9 0 18.76 17.53 1.82 o 4 9 0 9.73 11.03 1.56 o 0 10 0 3262.91 2888.31 21.05 o 1 10 0 149.21 153.55 4.39 o 2 10 0 75.56 61.54 2.12 o 3 10 0 392.83 395.01 11.02 o 4 10 0 1.47 -2.60 2.60 o 1 11 0 3.50 3.29 0.95 o 2 11 0 91.37 92.77 2.73 o 3 11 0 8.09 9.35 1.73 o 4 11 0 2.49 4.67 1.56 o 0 12 0 20.38 21.73 1.13 o 1 12 0 148.49 117.31 7.03 o 2 12 0 2.37 1.60 1.34 o 3 12 0 48.87 46.12 2.51 o 4 12 0 6.90 3.33 1.56 o 1 13 0 1192.22 993.97 15.17 o 2 13 0 426.45 396.72 10.34 o 3 13 0 3.05 6.14 1.60 o 4 13 0 6.35 5.88 1.47 o 0 14 0 2.38 6.19 1.04 o 1 14 0 174.71 156.05 13.94 o 2 14 0 1.96 2.86 1.56 o 3 14 0 1.54 2.55 2.86 o 4 14 0 24.29 21.42 1.64 o 1 15 0 2.58 2.43 0.80 o 2 15 0 30.91 30.61 1.86 o 3 15 0 0.93 2.73 3.33 o 4 15 0 13.96 12.42 1.47 o 0 16 0 365.88 332.37 8.85 o 1 16 0 463.46 448.67 15.41 o 2 16 0 274.72 266.04 7.96 o 3 16 0 0.72 0.82 3.07 o 4 16 0 21.50 20.86 1.43 o 1 17 0 10.38 8.26 1.06 o 2 17 0 7.95 8.74 1.64 o 3 17 0 6.90 5.88 1.51 o 4 17 0 12.84 11.38 1.13 o 0 18 0 163.25 173.97 4.90 o 1 18 0 34.45 36.23 1.42 o 2 18 0 0.82 1.86 2.68 o 3 18 0 8.79 6.58 1.60 o 1 19 0 631.14 596.50 9.26 o 2 19 0 2.98 2.08 2.86 o 3 19 0 85.05 81.65 2.38 o 0 20 0 36.19 27.71 1.82 o 1 20 0 70.30 77.01 1.84 o 2 20 0 15.04 17.40 1.47 o 3 20 0 10.38 11.94 1.21 o 1 21 0 29.07 31.15 1.25 o 2 21 0 7.39 7.83 1.34 o 3 21 0 7.23 6.53 1.13 o 0 22 0 827.42 824.30 15.07 o 1 22 0 18.09 18.83 1.06 o 2 22 0 93.29 92.36 2.99 o 1 23 0 2.25 3.94 0.85 o 2 23 0 4.20 5.54 1.00 o 0 24 0 1.31 -2.08 2.08 o 1 24 0 1.06 0.79 0.74 o 2 24 0 5.78 7.01 0.95 o 1 25 0 128.32 125.51 3.75 o 0 26 0 5.75 5.54 1.04 o 1 26 0 12.36 15.06 0.76 o -5 0 1 1.15 3.94 1.00 o -3 0 1 67.67 97.53 2.99 o -1 0 1 6.60 5.80 0.65 o 1 0 1 1113.29 1146.98 8.90 o 3 0 1 184.96 203.37 5.86 o 5 0 1 2.66 4.59 0.95 o -5 1 1 3.81 2.77 1.12 o -4 1 1 19.88 23.85 1.73 o -3 1 1 286.84 347.60 8.27 o -2 1 1 419.04 454.83 7.06 o -1 1 1 60.06 78.06 2.26 o 0 1 1 7.72 7.35 0.35 o 1 1 1 64.24 90.24 2.60 o 2 1 1 924.50 981.06 11.14 o 3 1 1 589.11 672.52 12.08 o 4 1 1 2.10 0.52 2.51 o 5 1 1 1.96 0.69 1.77 o -5 2 1 2.72 2.55 1.12 o -4 2 1 102.11 99.72 3.21 o -3 2 1 264.81 307.15 7.92 o -2 2 1 749.45 860.23 10.09 o -1 2 1 2386.98 2353.01 14.39 o 0 2 1 289.26 244.27 14.96 o 1 2 1 171.01 168.61 3.49 o 2 2 1 285.26 290.55 6.11 o 3 2 1 328.18 334.84 8.67 o 4 2 1 89.56 87.52 2.99 o 5 2 1 6.06 6.84 1.08 o -5 3 1 6.42 6.45 1.08 o -4 3 1 29.93 41.73 2.25 o -3 3 1 1.48 1.90 2.64 o -2 3 1 67.04 69.02 2.17 o -1 3 1 653.17 589.73 6.75 o 0 3 1 271.67 237.24 12.68 o 1 3 1 34.73 32.42 1.00 o 2 3 1 81.14 101.38 3.12 o 3 3 1 3.60 4.72 1.21 o 4 3 1 1.46 1.99 2.51 o 5 3 1 0.18 1.08 0.95 o -5 4 1 2.98 4.89 0.91 o -4 4 1 64.77 75.58 2.56 o -3 4 1 180.56 193.72 5.73 o -2 4 1 1.03 2.16 0.91 o -1 4 1 10763.59 9457.18 43.55 o 0 4 1 1159.96 986.14 58.75 o 1 4 1 1073.75 1025.82 9.31 o 2 4 1 266.88 292.97 6.41 o 3 4 1 3.73 6.27 1.25 o 4 4 1 53.43 47.24 2.30 o 5 4 1 0.19 -0.78 1.56 o -5 5 1 23.10 14.93 1.34 o -4 5 1 35.49 38.31 2.08 o -3 5 1 24.19 23.03 1.64 o -2 5 1 17.95 19.26 1.26 o -1 5 1 1385.13 1139.94 10.80 o 0 5 1 431.29 365.50 8.37 o 1 5 1 4350.88 3927.92 22.73 o 2 5 1 320.92 340.74 6.98 o 3 5 1 231.39 231.85 6.69 o 4 5 1 15.24 16.53 1.51 o 5 5 1 4.96 5.11 0.95 o -5 6 1 2.05 1.43 1.73 o -4 6 1 74.17 78.53 2.86 o -3 6 1 0.04 -2.38 2.38 o -2 6 1 266.91 280.49 6.49 o -1 6 1 13.04 12.08 1.04 o 0 6 1 166.14 135.41 5.91 o 1 6 1 1066.06 976.51 10.02 o 2 6 1 33.56 35.25 1.43 o 3 6 1 11.04 6.10 1.60 o 4 6 1 0.01 -0.52 2.81 o -5 7 1 4.87 2.68 0.95 o -4 7 1 11.73 11.08 1.86 o -3 7 1 0.20 3.42 1.38 o -2 7 1 1824.53 1751.93 17.56 o -1 7 1 630.39 590.91 8.32 o 0 7 1 17.47 16.10 0.64 o 1 7 1 20.16 19.66 1.00 o 2 7 1 160.26 170.35 4.82 o 3 7 1 31.35 32.99 1.90 o 4 7 1 4.39 4.11 1.51 o -5 8 1 0.99 -0.87 1.77 o -4 8 1 93.75 83.93 2.95 o -3 8 1 8.45 11.73 1.69 o -2 8 1 1306.76 1222.86 15.18 o -1 8 1 330.55 322.13 6.43 o 0 8 1 6593.32 5682.35 226.37 o 1 8 1 1018.63 902.63 10.71 o 2 8 1 1826.81 1735.45 18.39 o 3 8 1 4.87 2.73 3.25 o 4 8 1 41.93 40.31 2.03 o -4 9 1 21.24 16.62 1.86 o -3 9 1 217.94 204.42 6.26 o -2 9 1 110.67 83.03 2.73 o -1 9 1 1222.34 1117.48 12.64 o 0 9 1 23.54 20.63 0.75 o 1 9 1 5.75 8.40 1.00 o 2 9 1 2.28 1.43 2.68 o 3 9 1 23.28 22.33 1.82 o 4 9 1 0.08 -1.25 2.51 o -4 10 1 0.13 0.52 2.68 o -3 10 1 34.38 34.46 2.25 o -2 10 1 2.52 -2.60 2.60 o -1 10 1 365.11 354.80 7.26 o 0 10 1 0.09 2.13 1.08 o 1 10 1 98.54 86.59 2.60 o 2 10 1 61.27 55.24 1.78 o 3 10 1 21.67 19.61 1.86 o 4 10 1 9.35 12.64 1.47 o -4 11 1 1.43 -2.12 2.94 o -3 11 1 981.48 912.59 17.55 o -2 11 1 105.13 109.84 3.04 o -1 11 1 2630.89 2309.77 20.57 o 0 11 1 3.59 1.93 0.75 o 1 11 1 3319.31 2881.25 24.36 o 2 11 1 45.06 45.82 1.95 o 3 11 1 435.80 371.32 10.72 o 4 11 1 16.47 16.62 1.60 o -4 12 1 28.98 22.94 2.12 o -3 12 1 2.20 0.00 3.50 o -2 12 1 122.92 113.51 3.47 o -1 12 1 6.92 11.20 1.02 o 0 12 1 1596.00 1535.58 44.07 o 1 12 1 92.22 95.81 3.06 o 2 12 1 82.51 78.05 2.34 o 3 12 1 68.15 59.34 2.60 o 4 12 1 14.67 11.47 1.56 o -4 13 1 2.12 1.04 1.51 o -3 13 1 169.16 181.57 5.47 o -2 13 1 4.48 2.94 1.47 o -1 13 1 159.83 140.11 3.07 o 0 13 1 28.09 26.27 1.10 o 1 13 1 19.61 16.44 1.28 o 2 13 1 12.04 11.64 1.77 o 3 13 1 1.64 2.64 1.47 o 4 13 1 1.29 0.43 1.25 o -4 14 1 16.02 14.58 1.82 o -3 14 1 1.15 2.16 3.42 o -2 14 1 744.22 733.68 14.39 o -1 14 1 272.91 254.69 5.14 o 0 14 1 2020.19 1918.41 61.30 o 1 14 1 51.00 48.86 2.75 o 2 14 1 1396.63 1331.79 20.18 o 3 14 1 4.56 3.55 1.47 o 4 14 1 24.16 21.64 1.69 o -4 15 1 18.44 19.86 1.77 o -3 15 1 39.52 43.90 2.34 o -2 15 1 72.49 69.23 2.60 o -1 15 1 0.19 0.63 1.52 o 0 15 1 159.92 143.19 8.94 o 1 15 1 28.08 27.03 2.75 o 2 15 1 45.28 53.26 2.55 o 3 15 1 47.25 43.04 2.29 o 4 15 1 3.45 0.48 2.47 o -4 16 1 17.08 18.65 1.47 o -3 16 1 4.21 4.41 1.64 o -2 16 1 72.51 71.39 2.64 o -1 16 1 142.76 141.99 3.02 o 0 16 1 157.73 162.49 5.36 o 1 16 1 44.65 44.94 2.19 o 2 16 1 7.99 7.44 1.43 o 3 16 1 11.64 13.46 1.38 o 4 16 1 0.73 0.00 0.95 o -4 17 1 2.20 -1.90 1.90 o -3 17 1 7.93 6.88 1.51 o -2 17 1 142.95 145.81 4.25 o -1 17 1 624.40 559.75 13.26 o 0 17 1 0.73 0.56 1.60 o 1 17 1 682.36 601.20 25.25 o 2 17 1 66.42 67.40 2.56 o 3 17 1 19.50 19.82 1.77 o -3 18 1 55.16 49.54 2.29 o -2 18 1 10.01 11.77 1.30 o -1 18 1 234.39 221.41 4.88 o 0 18 1 181.52 180.27 4.41 o 1 18 1 28.16 27.39 2.08 o 2 18 1 46.34 50.27 2.47 o 3 18 1 30.30 32.03 1.77 o -3 19 1 0.03 0.22 2.03 o -2 19 1 11.82 16.53 1.51 o -1 19 1 11.36 11.46 1.00 o 0 19 1 18.04 14.19 1.09 o 1 19 1 0.15 2.23 0.73 o 2 19 1 1.51 -0.78 2.34 o 3 19 1 0.77 0.39 2.08 o -3 20 1 27.58 24.28 1.56 o -2 20 1 6.20 7.27 1.21 o -1 20 1 4.23 5.86 2.10 o 0 20 1 209.30 201.94 4.25 o 1 20 1 51.44 52.99 1.48 o 2 20 1 7.17 8.14 1.21 o 3 20 1 3.65 1.60 1.12 o -3 21 1 32.47 35.88 1.60 o -2 21 1 119.84 107.53 3.12 o -1 21 1 29.10 37.45 1.34 o 0 21 1 0.38 -1.20 1.74 o 1 21 1 10.74 14.56 1.15 o 2 21 1 142.82 134.61 3.90 o 3 21 1 67.66 71.76 2.08 o -3 22 1 2.97 5.11 0.91 o -2 22 1 0.01 -0.78 2.21 o -1 22 1 23.52 28.61 1.16 o 0 22 1 31.06 30.42 1.22 o 1 22 1 5.43 7.65 1.75 o 2 22 1 40.32 44.24 1.90 o -2 23 1 25.05 22.85 1.39 o -1 23 1 0.49 -0.33 1.73 o 0 23 1 4.21 6.22 1.69 o 1 23 1 2.63 4.55 2.08 o 2 23 1 40.68 39.91 1.73 o -2 24 1 43.44 47.19 1.69 o -1 24 1 20.69 20.92 1.00 o 0 24 1 7.03 11.83 0.86 o 1 24 1 1.42 2.88 0.66 o 2 24 1 52.95 64.08 1.82 o -1 25 1 11.97 9.24 0.73 o 0 25 1 2.82 2.19 0.71 o 1 25 1 8.09 5.23 0.70 o -1 26 1 44.30 42.47 1.07 o 0 26 1 29.72 37.38 1.10 o 1 26 1 5.19 4.64 0.60 o -4 0 2 6.22 3.42 1.21 o -2 0 2 793.11 872.70 10.18 o 0 0 2 23206.98 27098.10 184.63 o 2 0 2 1629.59 1669.42 15.95 o 4 0 2 46.09 49.19 2.16 o -5 1 2 8.47 7.49 1.13 o -4 1 2 5.76 7.83 1.47 o -3 1 2 83.70 88.94 2.69 o -2 1 2 780.75 852.35 9.87 o -1 1 2 18.97 18.19 0.82 o 0 1 2 2448.68 2549.91 64.42 o 1 1 2 28.42 28.29 0.91 o 2 1 2 131.10 155.77 4.17 o 3 1 2 6.65 6.06 1.30 o 4 1 2 0.52 -2.42 2.64 o -5 2 2 4.35 4.80 1.13 o -4 2 2 19.67 18.65 1.73 o -3 2 2 0.10 0.00 2.21 o -2 2 2 36.14 40.54 1.30 o -1 2 2 1045.31 1168.98 9.37 o 0 2 2 205.85 206.60 5.19 o 1 2 2 18.31 14.72 0.82 o 2 2 2 317.00 352.20 7.11 o 3 2 2 4.48 3.29 1.08 o 4 2 2 4.35 4.80 1.21 o -5 3 2 2.47 3.89 0.95 o -4 3 2 23.87 24.15 1.73 o -3 3 2 89.05 81.06 2.51 o -2 3 2 3.78 5.06 0.95 o -1 3 2 18392.04 21609.69 175.30 o 0 3 2 13.31 22.94 0.78 o 1 3 2 4090.93 4284.90 23.99 o 2 3 2 55.17 69.11 2.04 o 3 3 2 288.91 297.67 8.66 o 4 3 2 7.11 7.23 1.21 o -5 4 2 21.80 22.81 1.38 o -4 4 2 39.89 45.98 2.03 o -3 4 2 366.67 453.34 10.07 o -2 4 2 45.47 50.47 1.60 o -1 4 2 6482.44 6641.97 31.67 o 0 4 2 530.42 504.59 20.61 o 1 4 2 670.35 681.84 8.15 o 2 4 2 249.24 254.14 6.31 o 3 4 2 13.08 13.29 1.56 o 4 4 2 89.42 90.46 2.69 o -5 5 2 30.53 26.53 1.47 o -4 5 2 2.50 2.60 1.30 o -3 5 2 7.19 11.21 1.47 o -2 5 2 3670.94 3969.80 29.40 o -1 5 2 36.60 39.47 1.26 o 0 5 2 238.06 257.20 17.22 o 1 5 2 2494.53 2410.08 17.50 o 2 5 2 61.08 66.04 1.82 o 3 5 2 15.28 14.24 1.38 o 4 5 2 1.56 2.47 1.47 o -5 6 2 8.22 6.62 1.17 o -4 6 2 16.03 12.59 1.56 o -3 6 2 59.89 66.49 2.25 o -2 6 2 1688.45 1659.95 18.59 o -1 6 2 49.92 44.21 1.30 o 0 6 2 2885.04 2632.24 140.37 o 1 6 2 262.76 244.32 5.28 o 2 6 2 812.73 823.00 12.17 o 3 6 2 69.01 81.05 2.69 o 4 6 2 89.17 92.32 2.90 o -5 7 2 3.50 0.82 2.08 o -4 7 2 223.85 210.00 6.38 o -3 7 2 197.84 195.00 6.04 o -2 7 2 752.33 767.12 12.74 o -1 7 2 687.38 628.80 8.58 o 0 7 2 2150.07 1905.48 142.75 o 1 7 2 482.56 422.53 7.24 o 2 7 2 140.38 142.76 4.21 o 3 7 2 16.85 17.87 1.51 o 4 7 2 8.38 9.74 1.64 o -5 8 2 5.31 4.46 1.04 o -4 8 2 47.21 46.46 2.42 o -3 8 2 190.18 185.62 5.47 o -2 8 2 85.74 95.95 2.77 o -1 8 2 1002.03 968.97 11.45 o 0 8 2 248.64 235.24 15.22 o 1 8 2 227.72 219.55 5.57 o 2 8 2 18.25 14.24 1.30 o 3 8 2 0.25 -1.04 1.30 o 4 8 2 15.61 17.96 1.60 o -4 9 2 24.75 20.60 1.90 o -3 9 2 199.44 185.63 5.65 o -2 9 2 284.45 265.86 6.97 o -1 9 2 0.27 4.33 0.91 o 0 9 2 41.95 42.88 1.23 o 1 9 2 1485.26 1281.73 14.47 o 2 9 2 115.38 106.65 3.17 o 3 9 2 49.04 45.42 2.12 o 4 9 2 37.51 34.46 2.03 o -4 10 2 0.01 0.82 2.99 o -3 10 2 164.58 163.20 4.90 o -2 10 2 254.60 246.29 6.83 o -1 10 2 249.66 207.26 5.97 o 0 10 2 2262.50 2032.78 59.29 o 1 10 2 12.30 21.29 1.26 o 2 10 2 121.31 99.63 2.99 o 3 10 2 73.92 72.00 2.73 o 4 10 2 30.78 26.45 1.73 o -4 11 2 6.56 5.50 1.64 o -3 11 2 33.25 34.16 2.55 o -2 11 2 14.01 15.41 1.56 o -1 11 2 113.74 116.02 3.64 o 0 11 2 662.10 606.20 7.05 o 1 11 2 185.05 166.13 4.95 o 2 11 2 93.90 83.83 2.51 o 3 11 2 0.31 -3.12 3.12 o 4 11 2 12.00 15.41 1.47 o -4 12 2 5.80 0.82 3.55 o -3 12 2 30.01 26.02 2.21 o -2 12 2 30.81 29.09 1.86 o -1 12 2 218.45 175.09 12.42 o 0 12 2 271.04 257.80 15.66 o 1 12 2 4.35 3.31 0.69 o 2 12 2 0.10 5.19 1.25 o 3 12 2 32.42 27.62 2.03 o 4 12 2 1.96 3.12 1.17 o -4 13 2 0.02 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