#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/13/2221313.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_2221313_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Saraswathi, B. S.' 'Terao, Hiromitsu' 'Fuess, Hartmut' _publ_section_title ; 3-[(3,5-Dichloroanilino)carbonyl]propionic acid ; _journal_coeditor_code CS2111 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o873 _journal_volume 65 _journal_year 2009 _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 99.440 _cell_angle_gamma 90.000 _cell_length_a 7.3500 _cell_length_b 10.3180 _cell_length_c 15.0310 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.8371 _[local]_cod_data_source_file cs2111Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A20 P21/N' _shelx_refln_list_code 4 _shelx_F_calc_maximum 193.88 _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 8708.09 8428.66 32.47 o 4 0 0 1681.84 1513.44 13.28 o 6 0 0 2.05 2.47 1.39 o 8 0 0 46.08 46.83 1.99 o 1 1 0 7.38 11.16 2.93 o 2 1 0 10088.79 9277.38 102.93 o 3 1 0 221.18 200.83 5.55 o 4 1 0 113.91 113.12 10.53 o 5 1 0 32.14 36.19 1.25 o 6 1 0 63.81 89.84 19.77 o 7 1 0 8.75 8.37 1.24 o 8 1 0 4.68 5.11 0.83 o 0 2 0 3304.27 2573.72 214.89 o 1 2 0 106.57 110.75 1.60 o 2 2 0 4189.55 3713.97 217.67 o 3 2 0 1142.33 959.45 13.76 o 4 2 0 7.75 9.87 1.03 o 5 2 0 351.94 345.35 28.67 o 6 2 0 57.28 57.52 1.98 o 7 2 0 34.48 36.00 1.51 o 8 2 0 13.20 14.90 1.21 o 1 3 0 76.60 70.22 7.03 o 2 3 0 529.91 482.16 9.05 o 3 3 0 1349.40 1271.72 62.68 o 4 3 0 99.20 85.15 4.86 o 5 3 0 447.19 415.78 35.73 o 6 3 0 87.46 87.34 8.57 o 7 3 0 12.90 15.93 1.25 o 8 3 0 33.87 37.75 1.39 o 0 4 0 1369.66 1313.36 186.28 o 1 4 0 5.85 9.43 1.69 o 2 4 0 673.82 612.69 39.89 o 3 4 0 1472.83 1336.36 90.05 o 4 4 0 221.60 189.26 14.24 o 5 4 0 52.05 49.85 6.97 o 6 4 0 172.21 173.81 21.49 o 7 4 0 24.09 22.52 2.63 o 8 4 0 15.99 17.61 1.02 o 1 5 0 13.57 26.22 4.92 o 2 5 0 333.70 284.64 37.09 o 3 5 0 67.05 82.08 11.98 o 4 5 0 1.77 1.31 1.51 o 5 5 0 2.53 13.23 9.08 o 6 5 0 0.15 0.28 1.68 o 7 5 0 0.00 0.50 1.47 o 0 6 0 4799.12 4419.38 944.21 o 1 6 0 1271.13 1309.72 257.74 o 2 6 0 0.40 -1.33 1.33 o 3 6 0 320.21 332.33 63.79 o 4 6 0 130.58 124.67 21.61 o 5 6 0 4.95 6.44 1.13 o 6 6 0 23.88 26.14 5.43 o 7 6 0 4.37 1.77 1.04 o 1 7 0 383.30 367.53 82.26 o 2 7 0 1.82 0.79 1.18 o 3 7 0 34.90 41.11 4.65 o 4 7 0 89.26 91.24 16.84 o 5 7 0 58.52 56.68 8.99 o 6 7 0 36.97 38.95 4.25 o 7 7 0 6.66 5.93 1.72 o 0 8 0 23.09 18.46 6.58 o 1 8 0 70.58 85.65 18.95 o 2 8 0 73.20 76.81 13.64 o 3 8 0 414.32 454.45 92.16 o 4 8 0 3.10 6.08 2.11 o 5 8 0 120.08 121.17 18.59 o 6 8 0 5.46 7.27 1.54 o 1 9 0 108.17 113.36 28.52 o 2 9 0 123.94 131.48 25.98 o 3 9 0 41.22 39.15 5.40 o 4 9 0 7.91 12.97 2.17 o 5 9 0 26.42 26.87 5.49 o 0 10 0 85.06 86.43 22.12 o 1 10 0 23.44 18.77 2.66 o 2 10 0 129.88 140.64 33.01 o 3 10 0 262.92 291.59 53.96 o 4 10 0 39.93 42.24 9.32 o 5 10 0 10.10 10.53 1.12 o 1 11 0 1.37 3.24 0.88 o 2 11 0 69.03 72.18 18.11 o 3 11 0 163.39 169.26 42.49 o 0 12 0 35.14 44.12 11.47 o 1 12 0 66.82 79.96 24.50 o -7 0 1 0.29 -0.60 2.41 o -5 0 1 116.79 120.29 3.92 o -3 0 1 62.43 58.00 1.87 o -1 0 1 21.82 16.11 0.60 o 1 0 1 412.99 398.46 3.26 o 3 0 1 1331.26 1279.51 10.08 o 5 0 1 0.97 -0.30 1.69 o 7 0 1 43.36 31.38 1.81 o -8 1 1 7.33 6.52 1.02 o -7 1 1 19.03 19.83 1.30 o -6 1 1 149.44 155.29 13.64 o -5 1 1 169.16 170.79 4.50 o -4 1 1 3172.76 2772.48 13.81 o -3 1 1 28.11 18.87 1.63 o -2 1 1 37590.21 29517.34 596.27 o -1 1 1 105.67 77.93 1.25 o 0 1 1 394.36 367.67 41.72 o 1 1 1 248.28 269.55 3.71 o 2 1 1 532.77 480.41 63.16 o 3 1 1 417.47 372.17 51.24 o 4 1 1 88.98 89.03 9.51 o 5 1 1 59.37 41.00 2.08 o 6 1 1 10.59 11.15 1.00 o 7 1 1 6.95 8.73 0.92 o 8 1 1 0.29 1.08 0.68 o -8 2 1 0.23 -1.39 1.39 o -7 2 1 155.84 146.81 16.93 o -6 2 1 161.47 143.04 7.27 o -5 2 1 244.29 230.28 15.66 o -4 2 1 2035.04 1697.61 64.25 o -3 2 1 17.94 10.69 0.64 o -2 2 1 9.46 5.67 0.62 o -1 2 1 345.86 277.96 16.96 o 0 2 1 2107.23 1774.35 98.75 o 1 2 1 933.50 896.83 46.83 o 2 2 1 148.29 164.88 20.40 o 3 2 1 11.67 16.74 6.31 o 4 2 1 1821.81 1747.18 46.74 o 5 2 1 27.47 28.81 1.29 o 6 2 1 28.29 26.78 2.72 o 7 2 1 12.74 9.95 1.10 o 8 2 1 6.45 5.91 0.83 o -8 3 1 3.44 6.36 0.87 o -7 3 1 1.17 -0.94 1.71 o -6 3 1 297.21 281.51 31.23 o -5 3 1 8.16 10.59 1.15 o -4 3 1 857.48 713.87 63.22 o -3 3 1 99.52 85.80 3.80 o -2 3 1 357.86 318.37 13.13 o -1 3 1 227.50 222.00 31.14 o 0 3 1 2588.73 2265.70 126.65 o 1 3 1 17.88 23.87 1.93 o 2 3 1 6562.27 6213.34 23.99 o 3 3 1 732.69 775.52 6.69 o 4 3 1 1384.16 1282.16 10.17 o 5 3 1 31.60 36.65 1.49 o 6 3 1 234.15 237.60 5.04 o 7 3 1 11.04 12.95 1.19 o 8 3 1 5.06 4.19 1.84 o -8 4 1 24.52 26.92 1.93 o -7 4 1 33.66 37.27 3.74 o -6 4 1 0.09 3.99 3.80 o -5 4 1 36.85 31.96 3.80 o -4 4 1 399.99 328.66 32.98 o -3 4 1 252.59 235.55 11.83 o -2 4 1 1574.72 1410.46 154.14 o -1 4 1 455.43 477.60 83.65 o 0 4 1 2.09 7.57 1.30 o 1 4 1 2689.83 2619.97 149.80 o 2 4 1 541.60 535.98 22.12 o 3 4 1 22.40 38.33 1.17 o 4 4 1 47.46 48.23 8.66 o 5 4 1 86.78 79.95 2.01 o 6 4 1 61.33 70.87 5.43 o 7 4 1 1.52 1.71 1.23 o 8 4 1 0.31 0.74 1.17 o -7 5 1 1.06 0.45 1.00 o -6 5 1 36.60 43.02 5.52 o -5 5 1 73.66 66.05 11.20 o -4 5 1 388.69 359.68 46.38 o -3 5 1 2015.71 1940.38 320.60 o -2 5 1 1510.08 1489.74 279.29 o -1 5 1 106.97 117.21 23.09 o 0 5 1 1580.18 1506.16 185.47 o 1 5 1 4709.31 4777.56 609.79 o 2 5 1 522.66 505.55 48.04 o 3 5 1 460.70 401.50 40.11 o 4 5 1 81.01 86.77 7.94 o 5 5 1 1.59 5.74 2.63 o 6 5 1 2.49 0.23 2.01 o 7 5 1 16.80 14.35 1.33 o -7 6 1 8.24 7.57 0.87 o -6 6 1 30.65 32.87 5.19 o -5 6 1 137.60 129.16 23.66 o -4 6 1 4.22 3.95 0.96 o -3 6 1 76.67 106.03 22.51 o -2 6 1 0.38 -0.11 1.39 o -1 6 1 1169.14 1155.81 294.56 o 0 6 1 50.52 39.35 5.07 o 1 6 1 810.69 797.39 123.03 o 2 6 1 31.86 37.48 4.19 o 3 6 1 0.05 17.22 7.76 o 4 6 1 188.42 200.99 26.47 o 5 6 1 18.33 21.35 4.13 o 6 6 1 7.16 6.54 1.13 o 7 6 1 15.50 18.68 1.78 o -7 7 1 7.21 8.63 1.12 o -6 7 1 0.18 0.63 1.00 o -5 7 1 20.27 22.22 5.10 o -4 7 1 90.55 89.05 22.33 o -3 7 1 70.40 80.65 18.62 o -2 7 1 337.23 397.35 87.91 o -1 7 1 168.59 165.84 43.97 o 0 7 1 163.56 149.32 20.71 o 1 7 1 41.53 57.26 12.76 o 2 7 1 187.54 205.75 36.67 o 3 7 1 302.67 329.55 60.93 o 4 7 1 32.65 31.67 5.70 o 5 7 1 41.71 43.29 7.03 o 6 7 1 10.24 7.55 1.90 o 7 7 1 1.68 1.71 1.48 o -6 8 1 0.38 2.12 1.12 o -5 8 1 41.62 39.86 1.51 o -4 8 1 1.03 0.00 1.75 o -3 8 1 19.63 21.15 3.71 o -2 8 1 99.34 88.99 20.13 o -1 8 1 87.93 102.65 30.39 o 0 8 1 279.42 300.69 40.33 o 1 8 1 0.99 0.09 1.77 o 2 8 1 108.14 109.56 22.66 o 3 8 1 43.42 59.65 18.56 o 4 8 1 121.91 137.60 27.52 o 5 8 1 1.95 3.76 0.95 o 6 8 1 0.38 -0.44 1.54 o -5 9 1 3.03 4.06 0.96 o -4 9 1 0.56 5.15 1.02 o -3 9 1 24.81 25.41 5.28 o -2 9 1 96.84 101.94 21.34 o -1 9 1 46.45 59.72 15.66 o 0 9 1 462.20 455.45 57.30 o 1 9 1 64.07 78.05 19.34 o 2 9 1 3.23 7.46 1.48 o 3 9 1 225.94 231.97 61.44 o 4 9 1 91.79 104.64 20.19 o 5 9 1 0.65 1.21 1.19 o -5 10 1 51.25 55.49 14.06 o -4 10 1 60.50 67.08 11.59 o -3 10 1 2.73 3.88 1.81 o -2 10 1 83.82 89.28 15.69 o -1 10 1 50.16 46.18 10.32 o 0 10 1 61.05 61.17 9.62 o 1 10 1 1.51 2.50 0.98 o 2 10 1 100.70 89.75 23.06 o 3 10 1 146.94 162.21 43.03 o 4 10 1 12.35 12.45 2.17 o -3 11 1 113.97 124.06 31.29 o -2 11 1 1.78 1.07 1.34 o -1 11 1 46.49 47.65 9.60 o 0 11 1 0.20 1.01 1.37 o 1 11 1 230.81 268.55 69.80 o 2 11 1 7.38 7.80 1.06 o 3 11 1 4.33 3.82 2.57 o -1 12 1 113.16 132.19 32.56 o 0 12 1 1.94 3.19 0.83 o 1 12 1 140.75 153.83 37.24 o -8 0 2 18.73 23.12 1.81 o -6 0 2 566.82 563.11 11.95 o -4 0 2 123.23 112.56 3.38 o -2 0 2 6247.63 4305.98 19.86 o 0 0 2 2929.04 3309.01 33.10 o 2 0 2 2422.77 2351.34 12.80 o 4 0 2 141.36 156.20 4.29 o 6 0 2 76.30 66.27 2.41 o 8 0 2 39.04 34.10 1.57 o -8 1 2 2.14 5.29 0.97 o -7 1 2 59.49 79.40 2.15 o -6 1 2 2.73 6.12 2.93 o -5 1 2 54.82 50.22 1.60 o -4 1 2 99.00 89.73 7.73 o -3 1 2 91.17 65.57 4.80 o -2 1 2 21240.01 15390.42 353.31 o -1 1 2 441.05 366.11 27.88 o 0 1 2 2611.12 2432.89 230.75 o 1 1 2 2553.27 3062.13 85.19 o 2 1 2 3314.44 3316.77 383.07 o 3 1 2 363.98 313.25 45.57 o 4 1 2 285.01 245.21 29.91 o 5 1 2 17.90 17.23 1.11 o 6 1 2 60.80 63.38 2.50 o 7 1 2 71.68 62.17 1.58 o 8 1 2 11.94 9.19 0.78 o -8 2 2 1.14 0.23 1.44 o -7 2 2 3.49 6.24 2.20 o -6 2 2 324.92 306.35 27.76 o -5 2 2 172.87 170.32 14.88 o -4 2 2 3618.52 3434.83 143.19 o -3 2 2 28.19 51.04 9.20 o -2 2 2 152.40 157.68 2.40 o -1 2 2 579.02 535.81 58.15 o 0 2 2 15368.89 12011.55 1069.45 o 1 2 2 814.20 865.99 58.72 o 2 2 2 85.47 94.56 2.17 o 3 2 2 301.36 298.59 13.28 o 4 2 2 229.86 212.00 3.89 o 5 2 2 22.12 23.20 1.66 o 6 2 2 8.11 7.64 1.72 o 7 2 2 41.89 39.68 1.42 o 8 2 2 5.24 3.20 0.73 o -8 3 2 27.29 27.18 1.48 o -7 3 2 63.84 63.74 6.97 o -6 3 2 191.97 178.21 16.87 o -5 3 2 104.45 89.18 7.88 o -4 3 2 616.53 582.00 62.10 o -3 3 2 5.82 28.21 0.96 o -2 3 2 94.89 71.06 7.30 o -1 3 2 946.91 819.70 134.65 o 0 3 2 164.24 151.14 13.16 o 1 3 2 4585.64 4238.68 456.76 o 2 3 2 549.38 617.31 14.06 o 3 3 2 2.19 8.44 3.83 o 4 3 2 10.87 18.10 1.07 o 5 3 2 387.36 384.66 6.16 o 6 3 2 27.68 23.57 1.45 o 7 3 2 2.96 2.42 1.81 o 8 3 2 13.77 15.86 0.95 o -8 4 2 41.33 36.84 2.50 o -7 4 2 2.29 4.33 1.02 o -6 4 2 155.74 157.23 11.29 o -5 4 2 531.42 494.28 58.21 o -4 4 2 100.35 91.19 14.00 o -3 4 2 1.62 15.71 1.90 o -2 4 2 715.52 654.50 101.94 o -1 4 2 1282.84 1252.75 277.39 o 0 4 2 3726.22 3241.11 249.49 o 1 4 2 7.13 34.93 7.54 o 2 4 2 406.84 490.28 17.20 o 3 4 2 490.99 523.77 5.93 o 4 4 2 178.89 157.69 3.89 o 5 4 2 41.68 45.21 4.41 o 6 4 2 21.26 25.24 1.41 o 7 4 2 0.01 0.17 1.38 o -8 5 2 3.88 4.93 0.78 o -7 5 2 38.55 38.01 4.38 o -6 5 2 0.12 0.23 1.79 o -5 5 2 1.77 0.44 1.28 o -4 5 2 434.61 389.40 57.46 o -3 5 2 335.12 291.42 49.97 o -2 5 2 446.19 397.38 85.67 o -1 5 2 376.81 427.04 127.53 o 0 5 2 45.12 41.43 4.50 o 1 5 2 283.05 375.84 10.26 o 2 5 2 147.62 186.25 4.38 o 3 5 2 15.93 28.75 4.56 o 4 5 2 498.51 505.94 34.31 o 5 5 2 1.74 1.68 1.61 o 6 5 2 78.06 74.75 5.64 o 7 5 2 7.73 10.18 1.04 o -7 6 2 3.28 4.20 0.97 o -6 6 2 100.33 97.37 15.48 o -5 6 2 0.22 1.79 1.61 o -4 6 2 5.85 4.65 1.90 o -3 6 2 400.46 416.35 81.90 o -2 6 2 1619.83 1605.02 423.60 o -1 6 2 541.65 588.93 186.25 o 0 6 2 250.74 254.41 33.56 o 1 6 2 13.50 18.19 2.17 o 2 6 2 48.58 46.73 5.34 o 3 6 2 5.91 17.89 4.41 o 4 6 2 71.30 75.91 9.99 o 5 6 2 24.18 37.64 6.31 o 6 6 2 253.76 242.12 31.72 o 7 6 2 9.27 8.71 2.11 o -7 7 2 41.06 45.43 5.46 o -6 7 2 4.98 6.10 1.06 o -5 7 2 104.31 117.91 21.67 o -4 7 2 56.37 57.49 11.68 o -3 7 2 32.10 35.25 7.39 o -2 7 2 772.07 756.29 201.73 o -1 7 2 1223.08 1251.49 415.06 o 0 7 2 0.41 0.08 1.34 o 1 7 2 262.80 273.45 31.41 o 2 7 2 540.43 579.30 85.67 o 3 7 2 14.15 14.64 1.13 o 4 7 2 254.41 225.61 36.70 o 5 7 2 14.28 17.66 2.72 o 6 7 2 21.97 22.66 6.37 o -6 8 2 0.06 0.65 1.25 o -5 8 2 73.58 75.43 13.40 o -4 8 2 3.43 5.37 0.97 o -3 8 2 15.00 21.39 8.99 o -2 8 2 38.67 35.71 10.26 o -1 8 2 700.91 770.31 213.56 o 0 8 2 188.86 205.79 30.84 o 1 8 2 545.79 557.20 108.76 o 2 8 2 10.31 7.75 2.29 o 3 8 2 277.23 289.79 46.56 o 4 8 2 44.11 43.24 7.21 o 5 8 2 1.39 -0.17 1.84 o 6 8 2 14.17 13.70 2.14 o -6 9 2 2.39 3.02 0.84 o -5 9 2 45.31 56.67 11.71 o -4 9 2 3.11 4.52 1.21 o -3 9 2 34.29 29.78 6.52 o -2 9 2 89.32 94.57 20.46 o -1 9 2 8.42 11.95 4.62 o 0 9 2 118.74 115.33 17.45 o 1 9 2 1566.12 1667.43 421.09 o 2 9 2 222.56 253.19 68.11 o 3 9 2 0.06 1.00 2.63 o 4 9 2 23.49 20.05 1.96 o 5 9 2 69.85 70.90 16.84 o -5 10 2 97.25 109.81 24.32 o -4 10 2 15.09 17.86 4.13 o -3 10 2 68.31 84.02 18.98 o -2 10 2 35.50 36.42 8.39 o -1 10 2 39.50 49.65 8.24 o 0 10 2 8.94 14.22 1.88 o 1 10 2 137.72 128.05 38.32 o 2 10 2 1.09 0.16 1.62 o 3 10 2 280.81 296.68 63.46 o 4 10 2 139.02 159.64 35.13 o -3 11 2 63.74 74.27 18.32 o -2 11 2 6.84 10.92 2.72 o -1 11 2 2.66 4.02 2.29 o 0 11 2 21.62 21.23 3.26 o 1 11 2 0.39 4.94 2.53 o 2 11 2 3.85 5.26 0.85 o 3 11 2 46.41 55.95 13.31 o -1 12 2 5.07 8.57 2.02 o 0 12 2 29.93 23.40 3.42 o 1 12 2 5.60 7.93 0.94 o -7 0 3 45.39 51.36 2.66 o -5 0 3 4.68 6.10 1.51 o -3 0 3 63.72 36.15 1.27 o -1 0 3 2709.23 2096.77 10.74 o 1 0 3 4747.04 6713.51 26.56 o 3 0 3 17.56 49.79 1.39 o 5 0 3 733.75 656.29 10.08 o 7 0 3 31.49 28.79 1.87 o -8 1 3 32.41 35.97 1.75 o -7 1 3 24.39 23.97 1.36 o -6 1 3 19.42 29.42 8.09 o -5 1 3 0.82 0.85 1.14 o -4 1 3 689.61 596.02 22.24 o -3 1 3 144.54 115.98 8.24 o -2 1 3 607.02 463.00 38.93 o -1 1 3 0.78 1.53 0.48 o 0 1 3 1827.18 1887.99 137.00 o 1 1 3 2.91 5.08 0.45 o 2 1 3 3058.25 3467.81 314.51 o 3 1 3 286.69 298.49 32.17 o 4 1 3 43.75 39.75 2.50 o 5 1 3 20.53 21.54 1.33 o 6 1 3 59.72 58.68 1.64 o 7 1 3 1.19 0.73 1.75 o 8 1 3 0.78 -0.51 1.27 o -8 2 3 7.71 7.36 0.92 o -7 2 3 3.98 2.60 1.11 o -6 2 3 28.38 24.35 1.55 o -5 2 3 2.09 0.11 1.18 o -4 2 3 3249.45 2910.03 192.95 o -3 2 3 265.83 246.66 11.83 o -2 2 3 382.18 319.41 14.79 o -1 2 3 463.45 397.76 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