#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/86/2218615.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_2218615_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Sowmya, B. P.' 'Fuess, Hartmut' _publ_section_title ; N-(3,5-Dichlorophenyl)benzamide ; _journal_coeditor_code BT2720 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1243 _journal_volume 64 _journal_year 2008 _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 106.357 _cell_angle_gamma 90.000 _cell_length_a 13.5200 _cell_length_b 9.9929 _cell_length_c 9.4447 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file bt2720Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B10 P21/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 161.63 _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 0 710.94 785.18 2.32 o 3 0 0 168.38 180.32 2.29 o 4 0 0 621.22 649.50 14.50 o 5 0 0 1748.69 1769.75 5.53 o 6 0 0 1847.74 1783.24 6.13 o 7 0 0 231.13 191.99 2.38 o 8 0 0 62.53 76.10 2.42 o 9 0 0 51.25 69.32 1.29 o 10 0 0 513.78 546.91 8.19 o 11 0 0 656.84 644.30 6.25 o 12 0 0 99.07 104.38 2.85 o 13 0 0 8.55 5.82 2.45 o 14 0 0 8.59 2.86 2.34 o 15 0 0 32.77 27.64 6.04 o 16 0 0 1.39 -2.04 3.63 o 1 1 0 411.48 1.00 0.64 o 2 1 0 598.32 641.08 1.63 o 3 1 0 4736.52 4660.47 10.60 o 4 1 0 7149.81 7060.23 17.16 o 5 1 0 264.27 225.91 1.81 o 6 1 0 613.21 635.19 4.02 o 7 1 0 1503.55 1435.65 6.14 o 8 1 0 7.10 5.10 0.69 o 9 1 0 0.19 -0.84 0.84 o 10 1 0 167.54 174.92 2.12 o 11 1 0 2.15 0.66 1.36 o 12 1 0 4.17 2.50 1.41 o 13 1 0 95.63 100.10 2.71 o 14 1 0 8.61 5.54 2.39 o 15 1 0 0.04 -2.40 2.40 o 16 1 0 13.74 9.77 4.66 o 0 2 0 686.95 772.66 3.71 o 1 2 0 167.74 169.05 1.22 o 2 2 0 7491.43 7826.03 13.88 o 3 2 0 11525.89 11533.23 44.66 o 4 2 0 461.54 542.64 2.01 o 5 2 0 356.43 381.87 3.19 o 6 2 0 5.16 8.33 0.56 o 7 2 0 9.93 9.77 0.64 o 8 2 0 279.04 279.88 3.76 o 9 2 0 490.13 470.35 4.67 o 10 2 0 32.02 31.09 1.79 o 11 2 0 3.24 3.57 1.48 o 12 2 0 133.13 149.63 3.39 o 13 2 0 6.29 4.05 2.17 o 14 2 0 162.74 188.09 3.97 o 15 2 0 43.92 51.70 5.33 o 16 2 0 28.34 24.00 6.54 o 1 3 0 472.19 548.48 4.89 o 2 3 0 686.38 653.15 2.90 o 3 3 0 1333.31 1420.27 3.69 o 4 3 0 177.41 155.86 1.19 o 5 3 0 1371.66 1277.29 8.56 o 6 3 0 133.85 185.57 1.74 o 7 3 0 1284.06 1341.90 7.69 o 8 3 0 104.28 127.95 1.66 o 9 3 0 483.94 476.24 4.62 o 10 3 0 218.58 208.20 4.76 o 11 3 0 19.72 18.42 1.78 o 12 3 0 95.21 91.97 3.05 o 13 3 0 106.71 114.55 4.47 o 14 3 0 67.29 78.25 4.40 o 15 3 0 8.40 16.97 3.67 o 0 4 0 705.11 730.99 5.18 o 1 4 0 302.72 307.55 2.04 o 2 4 0 1661.50 1710.38 4.11 o 3 4 0 218.53 172.86 1.49 o 4 4 0 1.64 6.89 0.66 o 5 4 0 1959.29 2061.53 13.45 o 6 4 0 40.72 29.54 0.91 o 7 4 0 587.48 627.33 3.29 o 8 4 0 100.44 96.71 2.97 o 9 4 0 52.88 58.14 3.74 o 10 4 0 67.88 60.14 2.74 o 11 4 0 1.33 0.27 3.84 o 12 4 0 186.15 179.35 5.77 o 13 4 0 40.09 29.79 4.80 o 14 4 0 0.47 -5.51 5.51 o 15 4 0 0.54 1.09 5.89 o 1 5 0 1861.77 1906.12 5.53 o 2 5 0 1359.93 1414.51 4.69 o 3 5 0 49.51 47.82 1.09 o 4 5 0 412.34 445.96 3.21 o 5 5 0 537.52 557.48 3.38 o 6 5 0 4.29 5.51 0.95 o 7 5 0 232.29 226.85 3.08 o 8 5 0 1541.82 1569.57 13.09 o 9 5 0 617.79 662.10 5.11 o 10 5 0 3.48 3.17 2.35 o 11 5 0 289.54 298.65 6.74 o 12 5 0 125.42 140.21 5.62 o 13 5 0 19.01 20.97 5.45 o 14 5 0 1.36 -1.86 3.09 o 0 6 0 793.78 748.15 6.53 o 1 6 0 2109.06 2053.77 6.34 o 2 6 0 46.04 35.88 1.50 o 3 6 0 167.55 176.72 1.53 o 4 6 0 0.43 0.84 0.61 o 5 6 0 1702.80 1701.35 5.95 o 6 6 0 143.79 136.58 1.75 o 7 6 0 1.02 -0.59 0.97 o 8 6 0 93.10 90.77 2.01 o 9 6 0 55.12 58.26 1.87 o 10 6 0 11.38 8.94 4.92 o 11 6 0 45.63 44.76 5.10 o 12 6 0 345.29 364.27 8.14 o 13 6 0 43.42 45.17 4.72 o 14 6 0 5.13 5.33 6.46 o 1 7 0 1761.38 1788.44 14.69 o 2 7 0 507.97 494.35 4.37 o 3 7 0 2.28 2.57 1.43 o 4 7 0 17.20 16.01 1.50 o 5 7 0 956.78 921.44 4.62 o 6 7 0 66.40 69.54 1.58 o 7 7 0 268.01 276.68 2.59 o 8 7 0 3.86 5.06 1.96 o 9 7 0 102.43 115.26 2.45 o 10 7 0 154.45 177.26 3.47 o 11 7 0 2.75 -0.81 1.81 o 12 7 0 12.24 11.06 6.06 o 13 7 0 4.69 5.93 5.60 o 0 8 0 57.74 51.45 2.28 o 1 8 0 125.01 119.43 2.88 o 2 8 0 1618.46 1630.07 8.46 o 3 8 0 1285.73 1281.04 7.60 o 4 8 0 3.23 -1.38 1.38 o 5 8 0 31.19 28.99 1.37 o 6 8 0 24.71 25.38 1.88 o 7 8 0 159.62 169.55 2.66 o 8 8 0 155.95 162.98 2.76 o 9 8 0 97.41 99.93 2.50 o 10 8 0 8.97 10.30 3.25 o 11 8 0 1.43 2.46 5.01 o 12 8 0 7.06 1.24 6.02 o 1 9 0 144.02 146.69 2.84 o 2 9 0 17.03 16.77 2.23 o 3 9 0 0.08 -1.24 1.24 o 4 9 0 344.23 350.94 4.69 o 5 9 0 9.53 6.82 2.68 o 6 9 0 0.04 -2.35 2.35 o 7 9 0 103.50 98.89 3.07 o 8 9 0 12.26 9.42 3.63 o 9 9 0 4.36 6.13 3.83 o 10 9 0 8.66 8.73 4.19 o 11 9 0 0.82 -2.97 2.97 o 0 10 0 1452.94 1486.59 13.71 o 1 10 0 109.51 106.53 4.23 o 2 10 0 53.59 62.23 2.78 o 3 10 0 19.36 17.02 3.07 o 4 10 0 75.58 73.05 6.92 o 5 10 0 47.21 51.99 4.84 o 6 10 0 61.59 63.91 2.86 o 7 10 0 7.54 3.79 3.14 o 8 10 0 19.63 19.98 3.72 o 9 10 0 0.76 -0.46 3.20 o 1 11 0 24.73 24.06 3.04 o 2 11 0 57.66 57.92 2.34 o 3 11 0 10.95 6.31 3.25 o 4 11 0 121.99 128.59 3.67 o 5 11 0 22.37 18.51 3.50 o 6 11 0 105.91 118.03 3.72 o 7 11 0 124.61 146.91 4.08 o 0 12 0 297.70 329.59 7.96 o 1 12 0 43.19 46.99 4.23 o 2 12 0 96.49 88.71 4.30 o 3 12 0 136.90 140.19 5.62 o 4 12 0 0.69 -3.16 3.73 o -16 1 1 4.62 6.45 2.47 o -15 1 1 0.03 -1.24 2.23 o -14 1 1 0.65 -0.29 0.88 o -13 1 1 0.05 -0.51 0.54 o -12 1 1 12.62 13.51 1.82 o -11 1 1 138.05 142.33 3.95 o -10 1 1 17.70 16.10 1.19 o -9 1 1 1.54 2.15 1.21 o -8 1 1 144.17 140.18 1.54 o -7 1 1 651.25 660.71 4.85 o -6 1 1 19.03 11.43 0.78 o -5 1 1 10.28 12.49 0.64 o -4 1 1 5872.92 6308.32 20.46 o -3 1 1 18594.32 19044.75 49.72 o -2 1 1 1571.60 1597.29 7.51 o -1 1 1 65.95 35.23 15.67 o 0 1 1 1125.35 818.15 147.67 o 1 1 1 4510.33 3796.62 326.63 o 2 1 1 5608.94 5497.16 13.66 o 3 1 1 10.73 12.75 0.46 o 4 1 1 563.41 510.28 1.91 o 5 1 1 144.19 127.91 1.86 o 6 1 1 653.71 639.18 6.22 o 7 1 1 1366.95 1399.18 3.99 o 8 1 1 874.25 900.21 4.25 o 9 1 1 49.51 42.29 1.17 o 10 1 1 132.16 114.93 3.62 o 11 1 1 139.40 135.77 2.41 o 12 1 1 23.68 21.81 3.08 o 13 1 1 0.01 -1.67 2.00 o 14 1 1 79.91 84.70 3.89 o 15 1 1 9.77 4.68 4.00 o -16 2 1 13.70 15.31 2.96 o -15 2 1 26.17 24.28 2.26 o -14 2 1 0.03 -0.14 0.82 o -13 2 1 8.93 9.53 1.77 o -12 2 1 168.40 171.64 2.36 o -11 2 1 10.24 9.11 1.47 o -10 2 1 170.05 160.78 1.98 o -9 2 1 185.63 189.76 2.17 o -8 2 1 6.23 3.53 0.96 o -7 2 1 291.03 271.11 3.60 o -6 2 1 2263.17 2363.56 7.82 o -5 2 1 167.51 145.98 1.27 o -4 2 1 417.33 481.69 2.55 o -3 2 1 4408.66 4363.18 8.88 o -2 2 1 1228.08 1177.21 4.14 o -1 2 1 1507.30 1465.41 6.58 o 0 2 1 32.26 35.05 0.54 o 1 2 1 12232.80 12375.41 31.16 o 2 2 1 1245.20 1349.48 2.29 o 3 2 1 1931.22 1999.76 5.03 o 4 2 1 936.07 903.76 3.52 o 5 2 1 207.22 242.52 1.73 o 6 2 1 5.27 4.26 0.65 o 7 2 1 163.98 164.78 1.52 o 8 2 1 613.69 631.08 3.27 o 9 2 1 49.20 48.93 1.22 o 10 2 1 60.40 61.21 1.84 o 11 2 1 4.81 1.52 1.78 o 12 2 1 3.56 0.91 1.60 o 13 2 1 2.82 4.82 3.59 o 14 2 1 185.74 200.70 4.50 o 15 2 1 13.43 16.99 3.47 o -16 3 1 7.18 2.72 3.96 o -15 3 1 21.21 16.66 3.37 o -14 3 1 95.02 94.09 2.31 o -13 3 1 10.22 9.96 1.80 o -12 3 1 47.34 45.84 2.57 o -11 3 1 172.51 187.67 2.32 o -10 3 1 20.32 19.38 1.26 o -9 3 1 0.80 -0.67 1.04 o -8 3 1 156.92 155.71 1.51 o -7 3 1 2.78 0.53 0.57 o -6 3 1 463.75 520.18 4.30 o -5 3 1 20.71 22.32 0.61 o -4 3 1 7.14 12.50 0.62 o -3 3 1 775.02 778.33 2.93 o -2 3 1 650.77 658.76 4.87 o -1 3 1 435.93 480.54 3.49 o 0 3 1 2.91 6.15 0.53 o 1 3 1 12.44 9.90 0.44 o 2 3 1 3281.91 3473.01 8.57 o 3 3 1 944.89 1042.21 4.50 o 4 3 1 1926.59 2039.54 4.90 o 5 3 1 3082.71 3152.84 13.94 o 6 3 1 48.24 38.58 0.89 o 7 3 1 11.68 11.34 0.85 o 8 3 1 88.23 87.18 1.31 o 9 3 1 328.56 311.51 2.92 o 10 3 1 4.27 4.33 1.63 o 11 3 1 237.77 248.35 4.15 o 12 3 1 1.10 7.08 5.01 o 13 3 1 42.33 42.89 3.90 o 14 3 1 1.61 -0.60 2.25 o 15 3 1 0.00 -0.36 3.19 o -15 4 1 45.72 40.69 6.02 o -14 4 1 45.84 44.97 5.58 o -13 4 1 1.87 0.89 4.60 o -12 4 1 19.12 14.31 3.24 o -11 4 1 311.09 341.85 4.68 o -10 4 1 18.89 16.65 1.68 o -9 4 1 53.37 48.19 1.24 o -8 4 1 197.20 179.80 1.79 o -7 4 1 366.50 383.78 4.26 o -6 4 1 906.56 965.11 2.97 o -5 4 1 1435.29 1431.93 3.53 o -4 4 1 2071.96 2000.67 5.62 o -3 4 1 354.04 334.72 1.53 o -2 4 1 260.73 252.12 2.48 o -1 4 1 872.78 827.84 6.58 o 0 4 1 2287.67 2246.30 5.81 o 1 4 1 315.35 282.71 1.97 o 2 4 1 4368.39 4553.80 7.66 o 3 4 1 3049.25 3432.01 26.18 o 4 4 1 208.20 158.22 1.09 o 5 4 1 223.86 244.23 1.36 o 6 4 1 1207.23 1159.18 4.91 o 7 4 1 2.39 1.02 1.06 o 8 4 1 0.40 0.34 3.24 o 9 4 1 284.46 274.47 5.79 o 10 4 1 23.69 19.42 3.17 o 11 4 1 83.55 80.53 4.35 o 12 4 1 54.73 52.29 4.55 o 13 4 1 67.43 68.46 5.16 o 14 4 1 7.39 5.43 5.25 o -15 5 1 8.86 13.89 7.47 o -14 5 1 0.33 -2.86 3.66 o -13 5 1 10.53 2.82 5.47 o -12 5 1 40.95 43.28 3.84 o -11 5 1 63.21 62.62 3.81 o -10 5 1 48.59 49.46 3.50 o -9 5 1 6.83 6.71 1.76 o -8 5 1 0.04 -0.05 0.75 o -7 5 1 110.51 115.46 1.93 o -6 5 1 128.15 117.52 2.19 o -5 5 1 50.41 52.55 0.90 o -4 5 1 106.88 108.21 1.08 o -3 5 1 4.77 4.82 0.72 o -2 5 1 187.79 177.56 2.37 o -1 5 1 21.83 25.57 1.28 o 0 5 1 148.53 185.48 1.84 o 1 5 1 47.80 40.63 1.35 o 2 5 1 9.10 10.70 0.54 o 3 5 1 73.06 80.18 0.74 o 4 5 1 479.96 484.88 2.54 o 5 5 1 1.16 -0.37 0.55 o 6 5 1 20.77 21.32 1.35 o 7 5 1 8.93 6.04 1.43 o 8 5 1 5.38 9.76 1.60 o 9 5 1 243.22 248.50 3.08 o 10 5 1 35.17 34.97 2.58 o 11 5 1 31.26 32.39 3.92 o 12 5 1 0.07 -1.94 3.05 o 13 5 1 6.95 2.12 6.20 o 14 5 1 1.81 2.63 7.19 o -14 6 1 12.04 8.53 6.87 o -13 6 1 0.04 0.11 21.94 o -12 6 1 3.47 0.67 5.16 o -11 6 1 107.15 97.46 4.92 o -10 6 1 6.39 5.00 3.32 o -9 6 1 7.77 6.92 3.08 o -8 6 1 240.32 239.37 3.45 o -7 6 1 68.71 71.21 1.41 o -6 6 1 299.41 311.53 2.17 o -5 6 1 167.80 171.99 2.52 o -4 6 1 338.13 335.96 2.59 o -3 6 1 506.63 469.17 4.54 o -2 6 1 56.04 51.50 1.75 o -1 6 1 386.27 332.28 3.43 o 0 6 1 1142.25 1210.58 5.88 o 1 6 1 52.86 53.54 1.30 o 2 6 1 432.55 456.29 3.04 o 3 6 1 179.79 168.99 2.65 o 4 6 1 9.67 9.13 1.06 o 5 6 1 0.78 1.13 1.51 o 6 6 1 390.82 384.66 3.25 o 7 6 1 8.63 6.42 1.50 o 8 6 1 0.23 -0.27 0.96 o 9 6 1 58.41 48.42 2.45 o 10 6 1 2.28 -1.19 2.06 o 11 6 1 48.50 35.68 4.40 o 12 6 1 63.57 54.58 4.69 o 13 6 1 10.73 6.26 5.54 o -13 7 1 37.55 43.74 6.26 o -12 7 1 0.96 -2.89 4.13 o -10 7 1 5.80 3.72 2.24 o -9 7 1 10.42 6.90 2.38 o -8 7 1 19.08 14.79 1.92 o -7 7 1 327.76 336.00 3.65 o -6 7 1 353.36 377.88 5.48 o -5 7 1 341.93 323.25 3.17 o -4 7 1 52.84 52.92 1.52 o -3 7 1 30.93 29.65 1.05 o -2 7 1 135.85 131.70 2.62 o -1 7 1 106.33 98.78 2.34 o 0 7 1 1.15 3.52 1.02 o 1 7 1 71.57 75.28 1.61 o 2 7 1 31.77 26.28 1.53 o 3 7 1 9.28 8.45 1.10 o 4 7 1 41.23 37.97 1.25 o 5 7 1 287.62 301.01 2.60 o 6 7 1 19.01 20.43 1.50 o 7 7 1 59.39 61.71 1.67 o 8 7 1 89.08 93.65 1.93 o 9 7 1 412.65 419.58 6.08 o 10 7 1 5.22 10.09 3.08 o 11 7 1 14.04 19.81 4.84 o 12 7 1 2.05 -1.40 4.65 o -12 8 1 4.70 2.31 3.25 o -11 8 1 3.53 2.22 4.37 o -10 8 1 1.03 -1.38 1.38 o -9 8 1 4.84 5.22 3.03 o -8 8 1 5.08 5.46 2.76 o -7 8 1 82.47 85.60 3.35 o -6 8 1 85.58 96.64 2.82 o -5 8 1 286.39 313.39 5.18 o -4 8 1 774.78 834.31 10.28 o -3 8 1 961.69 984.27 5.20 o -2 8 1 444.98 442.48 4.73 o -1 8 1 190.03 176.95 2.77 o 0 8 1 9.15 13.54 1.41 o 1 8 1 65.69 71.05 4.98 o 2 8 1 231.62 239.07 5.95 o 3 8 1 8.76 6.36 1.65 o 4 8 1 13.72 11.51 1.46 o 5 8 1 16.99 18.04 1.47 o 6 8 1 104.51 103.51 1.92 o 7 8 1 0.00 -1.50 1.50 o 8 8 1 69.44 56.52 3.04 o 9 8 1 7.82 1.78 3.09 o 10 8 1 7.35 4.36 3.02 o 11 8 1 3.89 0.85 2.29 o -11 9 1 0.29 -1.55 3.09 o -10 9 1 0.43 -2.10 2.67 o -9 9 1 28.92 31.61 3.54 o -8 9 1 17.79 18.04 3.37 o -7 9 1 36.25 27.15 2.67 o -6 9 1 27.87 25.95 2.45 o -5 9 1 17.61 12.71 3.07 o -4 9 1 2.67 -1.01 1.01 o -3 9 1 322.79 336.98 4.55 o -2 9 1 1.35 0.24 1.59 o -1 9 1 21.03 17.33 1.94 o 0 9 1 82.36 82.03 2.15 o 1 9 1 57.77 52.09 1.88 o 2 9 1 50.72 43.67 2.07 o 3 9 1 47.31 47.83 1.79 o 4 9 1 91.27 99.46 3.00 o 5 9 1 31.05 28.68 1.66 o 6 9 1 123.94 123.10 3.86 o 7 9 1 36.03 37.66 2.44 o 8 9 1 16.68 19.29 3.62 o 9 9 1 1.87 -1.34 2.71 o 10 9 1 49.66 51.15 4.83 o -10 10 1 48.55 52.48 6.21 o -9 10 1 29.89 41.02 4.04 o -8 10 1 17.96 23.34 3.78 o -7 10 1 18.22 16.52 3.46 o -6 10 1 21.73 23.47 2.87 o -5 10 1 13.11 13.47 3.18 o -4 10 1 69.87 77.77 2.96 o -3 10 1 3.15 0.53 2.02 o -2 10 1 61.03 66.51 3.98 o -1 10 1 0.30 2.35 2.31 o 0 10 1 0.05 -1.76 1.76 o 1 10 1 138.76 146.10 4.85 o 2 10 1 28.61 30.02 2.58 o 3 10 1 17.89 19.93 2.39 o 4 10 1 33.39 36.62 2.32 o 5 10 1 34.57 39.94 2.59 o 6 10 1 5.90 4.64 3.18 o 7 10 1 51.74 48.25 5.75 o 8 10 1 14.42 13.29 6.19 o 9 10 1 14.65 15.24 7.26 o -7 11 1 6.08 5.29 3.95 o -6 11 1 1.33 -0.71 3.08 o -5 11 1 0.15 -1.61 2.56 o -4 11 1 0.21 -1.04 1.47 o -3 11 1 12.16 9.02 2.46 o -2 11 1 5.29 3.25 2.74 o -1 11 1 0.38 -0.66 1.62 o 0 11 1 59.30 52.08 3.46 o 1 11 1 5.62 1.93 3.42 o 2 11 1 9.72 6.11 2.41 o 3 11 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