#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/12/2221207.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_2221207_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Saraswathi, B. S.' 'Terao, Hiromitsu' 'Fuess, Hartmut' _publ_section_title ; N-(2,6-Dimethylphenyl)succinamic acid ; _journal_coeditor_code TK2369 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o466 _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 111.160 _cell_angle_gamma 90.000 _cell_length_a 7.9633 _cell_length_b 19.8890 _cell_length_c 7.9822 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file tk2369Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A13 P21/N' _shelx_refln_list_code 4 _shelx_F_calc_maximum 165.66 _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 45.82 48.03 0.95 o 4 0 0 184.51 205.30 2.67 o 6 0 0 23.42 16.61 1.34 o 8 0 0 111.25 107.81 2.73 o 1 1 0 155.51 96.03 5.17 o 2 1 0 637.77 546.46 2.22 o 3 1 0 19.64 17.56 0.21 o 4 1 0 41.78 47.90 0.41 o 5 1 0 9.20 10.86 0.52 o 6 1 0 99.44 99.63 1.48 o 7 1 0 192.86 196.01 1.40 o 8 1 0 0.01 0.70 1.60 o 9 1 0 1.81 1.63 1.75 o 1 2 0 7008.09 5845.09 242.91 o 2 2 0 1575.58 1470.21 6.82 o 3 2 0 637.94 728.18 5.46 o 4 2 0 168.50 147.48 1.58 o 5 2 0 80.54 59.52 0.84 o 6 2 0 1114.50 1074.38 7.23 o 7 2 0 35.04 34.82 0.63 o 8 2 0 30.37 29.38 1.80 o 9 2 0 19.41 24.19 1.87 o 1 3 0 1030.75 911.91 100.08 o 2 3 0 129.96 130.96 0.67 o 3 3 0 442.82 489.11 4.04 o 4 3 0 106.01 102.01 0.66 o 5 3 0 226.93 229.09 1.21 o 6 3 0 555.86 548.08 3.15 o 7 3 0 16.36 15.03 0.70 o 8 3 0 5.58 4.69 1.06 o 9 3 0 0.11 -0.10 0.20 o 0 4 0 6.64 6.05 0.69 o 1 4 0 1111.98 1153.28 3.75 o 2 4 0 977.72 973.85 5.06 o 3 4 0 427.73 403.03 3.02 o 4 4 0 1831.81 1984.90 6.71 o 5 4 0 10.25 9.71 0.47 o 6 4 0 356.12 352.40 2.27 o 7 4 0 9.37 8.30 0.76 o 8 4 0 58.48 60.71 1.20 o 9 4 0 2.93 1.56 2.74 o 1 5 0 828.24 888.43 2.89 o 2 5 0 31.55 35.22 0.54 o 3 5 0 0.28 -0.06 0.11 o 4 5 0 1.52 2.63 0.42 o 5 5 0 24.67 19.18 0.47 o 6 5 0 94.37 88.61 2.00 o 7 5 0 34.26 29.20 0.87 o 8 5 0 21.04 20.76 1.00 o 9 5 0 8.92 9.12 2.29 o 0 6 0 2097.43 2099.55 8.36 o 1 6 0 20.96 20.02 0.26 o 2 6 0 2109.64 2226.34 7.57 o 3 6 0 796.03 883.37 4.94 o 4 6 0 2.37 0.15 0.24 o 5 6 0 42.39 50.60 0.63 o 6 6 0 12.85 11.74 1.16 o 7 6 0 5.99 5.41 0.81 o 8 6 0 0.14 -0.08 0.32 o 9 6 0 23.77 23.64 4.15 o 1 7 0 73.03 69.13 0.47 o 2 7 0 1039.81 1100.73 2.58 o 3 7 0 38.23 38.30 0.47 o 4 7 0 0.01 -0.04 0.14 o 5 7 0 0.27 1.05 0.58 o 6 7 0 109.09 113.83 1.45 o 7 7 0 68.14 66.68 1.32 o 8 7 0 0.05 0.17 0.59 o 0 8 0 1663.57 1832.92 3.28 o 1 8 0 11.30 9.37 0.28 o 2 8 0 312.73 331.78 2.65 o 3 8 0 36.35 49.03 0.55 o 4 8 0 164.33 161.72 1.44 o 5 8 0 126.35 115.24 0.94 o 6 8 0 26.82 25.10 0.80 o 7 8 0 70.21 72.81 1.10 o 8 8 0 1.84 2.63 1.21 o 1 9 0 158.07 177.87 1.47 o 2 9 0 215.65 209.31 1.67 o 3 9 0 2.12 2.20 0.46 o 4 9 0 19.72 17.94 0.49 o 5 9 0 0.19 0.07 0.39 o 6 9 0 4.36 2.86 0.64 o 7 9 0 3.46 2.69 0.90 o 8 9 0 36.52 42.75 1.10 o 0 10 0 2099.61 2306.01 6.44 o 1 10 0 2603.17 2677.20 5.31 o 2 10 0 36.13 44.83 1.01 o 3 10 0 30.40 25.66 0.78 o 4 10 0 167.65 169.05 1.08 o 5 10 0 6.58 4.61 0.59 o 6 10 0 17.32 24.57 0.94 o 7 10 0 0.15 -0.37 0.37 o 8 10 0 42.91 47.21 1.73 o 1 11 0 172.76 194.63 1.11 o 2 11 0 50.65 56.88 0.80 o 3 11 0 145.41 148.39 2.34 o 4 11 0 1.65 -0.06 0.59 o 5 11 0 37.42 34.10 0.87 o 6 11 0 133.96 119.35 1.28 o 7 11 0 18.07 14.29 1.01 o 8 11 0 85.32 100.97 1.46 o 0 12 0 189.94 207.43 1.24 o 1 12 0 150.60 124.83 0.90 o 2 12 0 2.44 1.66 0.55 o 3 12 0 77.60 71.51 1.22 o 4 12 0 0.26 -0.18 0.58 o 5 12 0 92.89 86.19 1.54 o 6 12 0 47.12 43.07 1.04 o 7 12 0 8.82 6.40 1.12 o 8 12 0 1.15 1.31 2.23 o 1 13 0 33.60 30.91 0.47 o 2 13 0 516.98 535.51 4.04 o 3 13 0 16.64 13.71 0.82 o 4 13 0 0.19 1.35 1.22 o 5 13 0 165.34 139.40 1.97 o 6 13 0 2.83 2.29 1.25 o 7 13 0 0.01 -0.40 0.45 o 0 14 0 153.77 158.55 1.45 o 1 14 0 55.03 53.72 0.87 o 2 14 0 10.49 11.12 0.67 o 3 14 0 316.18 308.07 3.04 o 4 14 0 131.15 138.73 1.55 o 5 14 0 84.47 89.84 3.07 o 6 14 0 1.88 -0.25 0.96 o 7 14 0 0.10 -0.11 0.55 o 1 15 0 17.59 19.87 0.48 o 2 15 0 197.94 206.60 1.38 o 3 15 0 56.26 61.68 1.59 o 4 15 0 20.66 27.16 0.97 o 5 15 0 38.70 35.69 1.35 o 6 15 0 11.05 7.80 1.32 o 7 15 0 42.10 39.38 1.56 o 0 16 0 1.52 2.72 0.81 o 1 16 0 35.82 35.79 0.76 o 2 16 0 145.08 162.36 1.99 o 3 16 0 67.04 66.08 1.25 o 4 16 0 2.01 2.23 1.16 o 5 16 0 15.84 17.14 1.48 o 6 16 0 2.53 3.65 1.44 o 7 16 0 1.31 0.46 1.76 o 1 17 0 495.15 511.57 3.19 o 2 17 0 412.54 422.91 4.67 o 3 17 0 25.20 24.56 0.89 o 4 17 0 23.18 19.42 0.99 o 5 17 0 1.14 0.05 0.30 o 6 17 0 21.98 22.46 1.73 o 0 18 0 6.87 3.02 1.16 o 1 18 0 0.26 7.77 0.73 o 2 18 0 4.60 4.15 0.75 o 3 18 0 83.52 84.42 1.12 o 4 18 0 29.77 32.21 1.04 o 5 18 0 9.87 11.75 1.46 o 6 18 0 7.30 9.93 1.73 o 1 19 0 203.63 189.52 1.68 o 2 19 0 8.75 9.08 0.80 o 3 19 0 24.16 28.97 0.83 o 4 19 0 53.76 63.98 1.46 o 5 19 0 0.22 0.44 1.43 o 0 20 0 0.30 -0.52 0.52 o 1 20 0 11.22 10.75 0.93 o 2 20 0 7.80 7.63 0.94 o 3 20 0 0.34 0.13 0.45 o 4 20 0 1.22 2.47 1.00 o 5 20 0 2.39 2.44 1.86 o 1 21 0 6.08 7.18 1.32 o 2 21 0 0.00 1.53 1.03 o 3 21 0 7.93 7.34 0.91 o 4 21 0 16.60 17.26 1.18 o 0 22 0 3.32 3.22 2.16 o 1 22 0 50.36 51.21 1.36 o 2 22 0 0.14 0.37 1.21 o 3 22 0 6.64 7.61 1.18 o 4 22 0 0.94 -0.13 1.47 o 1 23 0 27.34 32.79 1.91 o 2 23 0 20.54 20.91 1.68 o 3 23 0 3.74 1.24 0.63 o 0 24 0 1.38 1.38 2.49 o 1 24 0 1.11 2.50 1.62 o 2 24 0 0.38 1.70 1.72 o -9 0 1 77.19 78.63 2.59 o -7 0 1 661.38 688.96 4.91 o -5 0 1 149.94 160.41 2.44 o -3 0 1 762.76 736.16 2.34 o -1 0 1 2579.35 1866.80 75.67 o 1 0 1 316.95 254.13 1.90 o 3 0 1 53.88 44.06 0.58 o 5 0 1 52.40 50.56 0.67 o 7 0 1 581.55 601.64 6.69 o -9 1 1 16.59 20.16 1.74 o -8 1 1 0.09 -0.74 0.74 o -7 1 1 184.34 193.58 2.03 o -6 1 1 2.09 1.35 0.66 o -5 1 1 13.17 13.34 0.42 o -4 1 1 618.31 620.12 3.00 o -3 1 1 195.41 224.60 2.14 o -2 1 1 281.94 257.76 2.52 o -1 1 1 38.14 29.04 0.50 o 0 1 1 250.09 80.38 21.55 o 1 1 1 5020.76 5025.21 25.94 o 2 1 1 1395.40 1351.50 2.79 o 3 1 1 277.52 327.33 1.64 o 4 1 1 98.89 100.19 0.50 o 5 1 1 21.95 19.64 0.38 o 6 1 1 2.98 2.48 0.74 o 7 1 1 69.09 77.05 1.14 o 8 1 1 4.34 3.46 1.07 o -9 2 1 82.97 88.23 2.57 o -8 2 1 106.69 110.28 2.61 o -7 2 1 20.59 15.08 1.05 o -6 2 1 25.50 23.76 0.88 o -5 2 1 32.22 34.30 0.53 o -4 2 1 658.12 649.66 1.77 o -3 2 1 1571.03 1586.93 3.16 o -2 2 1 10.50 10.02 0.36 o -1 2 1 4146.20 4127.01 22.82 o 0 2 1 53.22 25.09 6.18 o 1 2 1 315.70 273.56 1.28 o 2 2 1 0.31 1.06 0.22 o 3 2 1 52.20 65.79 0.53 o 4 2 1 173.75 164.72 0.66 o 5 2 1 122.56 112.10 0.89 o 6 2 1 467.59 473.30 3.61 o 7 2 1 111.70 110.49 2.26 o 8 2 1 7.24 5.43 1.22 o -9 3 1 10.11 11.96 1.72 o -8 3 1 0.00 -0.12 0.50 o -7 3 1 5.02 4.95 0.81 o -6 3 1 348.70 330.51 1.50 o -5 3 1 43.11 39.72 0.56 o -4 3 1 40.28 37.27 0.49 o -3 3 1 328.91 352.73 2.58 o -2 3 1 406.99 423.58 3.97 o -1 3 1 790.00 714.73 2.53 o 0 3 1 4438.83 3822.47 230.84 o 1 3 1 2120.20 2115.50 3.91 o 2 3 1 12.05 14.71 0.19 o 3 3 1 198.12 185.08 1.12 o 4 3 1 31.75 29.74 0.34 o 5 3 1 0.02 -0.10 0.29 o 6 3 1 365.42 377.10 2.71 o 7 3 1 39.74 38.10 1.04 o 8 3 1 6.51 6.55 1.21 o -9 4 1 9.75 5.43 1.65 o -8 4 1 53.09 48.80 1.35 o -7 4 1 33.61 33.94 1.04 o -6 4 1 1.54 -0.20 0.30 o -5 4 1 5.14 6.40 0.38 o -4 4 1 19.62 11.09 0.38 o -3 4 1 3812.67 3972.54 13.52 o -2 4 1 1322.25 1345.33 6.49 o -1 4 1 3.89 2.75 0.41 o 0 4 1 1396.21 1441.95 5.73 o 1 4 1 2.95 3.80 0.28 o 2 4 1 1444.65 1509.26 6.29 o 3 4 1 1139.65 1231.75 5.57 o 4 4 1 42.75 51.08 1.11 o 5 4 1 155.89 146.68 0.95 o 6 4 1 171.27 175.19 1.49 o 7 4 1 13.83 11.99 0.73 o 8 4 1 6.84 5.82 1.61 o -9 5 1 9.09 9.39 1.39 o -8 5 1 20.30 20.90 0.95 o -7 5 1 20.43 22.23 0.87 o -6 5 1 57.35 50.77 1.05 o -5 5 1 353.47 367.59 3.70 o -4 5 1 6.81 10.20 0.39 o -3 5 1 1739.27 1851.57 3.64 o -2 5 1 124.59 105.45 0.78 o -1 5 1 126.31 111.30 1.72 o 0 5 1 1147.14 1114.39 4.57 o 1 5 1 36.07 25.59 0.36 o 2 5 1 1133.24 1177.19 2.64 o 3 5 1 371.26 380.72 3.24 o 4 5 1 221.67 250.63 0.92 o 5 5 1 112.54 103.94 0.85 o 6 5 1 1.56 0.77 0.62 o 7 5 1 14.24 14.78 0.75 o 8 5 1 0.66 -0.89 1.23 o -9 6 1 59.92 68.86 1.41 o -8 6 1 50.42 48.89 1.16 o -7 6 1 2.64 1.54 0.76 o -6 6 1 56.45 49.48 1.99 o -5 6 1 94.04 113.95 0.90 o -4 6 1 127.60 107.51 1.08 o -3 6 1 55.56 59.46 0.76 o -2 6 1 338.24 310.60 2.22 o -1 6 1 19.89 16.79 0.37 o 0 6 1 1279.78 1298.56 9.97 o 1 6 1 43.77 47.72 0.94 o 2 6 1 122.05 153.59 1.21 o 3 6 1 1631.85 1742.57 3.71 o 4 6 1 82.83 84.30 0.60 o 5 6 1 23.76 29.73 0.57 o 6 6 1 78.35 71.85 1.01 o 7 6 1 6.14 6.10 0.78 o 8 6 1 0.06 -0.07 1.14 o -9 7 1 25.72 31.69 1.33 o -8 7 1 13.95 10.12 1.08 o -7 7 1 96.26 97.33 1.87 o -6 7 1 72.08 81.44 0.97 o -5 7 1 13.05 10.86 0.48 o -4 7 1 283.33 306.57 2.87 o -3 7 1 418.06 415.07 2.43 o -2 7 1 3410.21 3624.68 5.56 o -1 7 1 134.82 137.03 1.67 o 0 7 1 42.61 34.91 0.67 o 1 7 1 43.32 50.43 0.54 o 2 7 1 217.10 230.70 1.45 o 3 7 1 2.64 2.73 0.43 o 4 7 1 148.79 132.51 1.30 o 5 7 1 38.13 37.13 0.86 o 6 7 1 0.22 0.04 0.17 o 7 7 1 2.26 0.48 0.72 o 8 7 1 39.76 40.17 1.17 o -9 8 1 3.19 3.20 1.48 o -8 8 1 8.54 6.79 1.12 o -7 8 1 42.93 35.86 0.76 o -6 8 1 2.39 0.31 0.40 o -5 8 1 45.92 40.38 0.65 o -4 8 1 32.18 31.59 0.61 o -3 8 1 274.00 317.45 1.58 o -2 8 1 0.00 0.48 0.49 o -1 8 1 18.82 18.33 0.48 o 0 8 1 222.38 226.38 1.85 o 1 8 1 1194.87 1192.89 3.58 o 2 8 1 420.99 420.59 1.56 o 3 8 1 120.56 120.12 1.13 o 4 8 1 0.00 -0.14 0.19 o 5 8 1 41.31 38.36 0.78 o 6 8 1 33.21 29.59 0.81 o 7 8 1 56.57 56.86 1.08 o 8 8 1 37.20 41.24 1.20 o -8 9 1 45.35 53.44 1.22 o -7 9 1 6.69 3.12 0.81 o -6 9 1 0.46 -0.22 0.22 o -5 9 1 89.67 84.13 1.35 o -4 9 1 0.68 0.96 0.50 o -3 9 1 94.95 128.32 1.29 o -2 9 1 30.20 38.89 0.62 o -1 9 1 311.44 311.55 3.24 o 0 9 1 106.84 123.63 0.92 o 1 9 1 74.48 90.67 0.59 o 2 9 1 171.13 178.47 2.29 o 3 9 1 449.23 492.73 4.35 o 4 9 1 48.13 48.14 0.64 o 5 9 1 61.86 67.90 0.97 o 6 9 1 1.03 -0.43 0.45 o 7 9 1 68.27 75.15 1.29 o 8 9 1 4.29 7.55 1.32 o -8 10 1 0.70 0.25 1.41 o -7 10 1 2.87 3.56 0.80 o -6 10 1 29.96 23.54 1.22 o -5 10 1 376.90 407.94 2.89 o -4 10 1 257.14 245.51 1.84 o -3 10 1 0.27 -0.28 0.51 o -2 10 1 49.53 46.83 0.69 o -1 10 1 523.47 541.05 2.31 o 0 10 1 33.68 40.15 0.46 o 1 10 1 18.38 21.18 0.57 o 2 10 1 22.04 19.25 0.54 o 3 10 1 21.85 17.51 0.68 o 4 10 1 21.14 17.28 0.51 o 5 10 1 13.90 13.89 0.69 o 6 10 1 0.16 -0.57 0.57 o 7 10 1 0.41 0.35 0.52 o 8 10 1 42.62 44.75 1.22 o -8 11 1 0.08 -0.07 0.62 o -7 11 1 4.35 2.19 0.83 o -6 11 1 2.70 5.39 0.74 o -5 11 1 124.84 125.31 1.54 o -4 11 1 80.68 88.40 1.31 o -3 11 1 1.88 4.18 1.44 o -2 11 1 94.09 74.95 0.75 o -1 11 1 8.74 11.44 0.34 o 0 11 1 78.56 78.25 0.58 o 1 11 1 1840.60 1935.27 5.95 o 2 11 1 58.45 59.38 0.85 o 3 11 1 14.58 13.26 0.77 o 4 11 1 9.26 8.86 0.65 o 5 11 1 1.71 1.97 0.72 o 6 11 1 0.36 0.22 0.69 o 7 11 1 29.92 35.77 1.01 o -8 12 1 0.06 0.37 0.95 o -7 12 1 7.50 7.11 1.49 o -6 12 1 5.43 3.47 0.77 o -5 12 1 189.93 173.82 2.21 o -4 12 1 0.22 0.86 0.74 o -3 12 1 544.92 524.30 4.19 o -2 12 1 62.87 68.54 0.75 o -1 12 1 321.11 319.30 1.82 o 0 12 1 5.22 5.03 0.98 o 1 12 1 0.35 4.09 0.43 o 2 12 1 202.29 220.34 1.55 o 3 12 1 7.55 7.50 0.84 o 4 12 1 70.08 77.85 2.56 o 5 12 1 17.96 22.53 1.20 o 6 12 1 33.98 32.00 1.00 o 7 12 1 3.99 3.76 1.15 o -8 13 1 22.49 21.53 1.27 o -7 13 1 5.16 3.75 0.97 o -6 13 1 19.27 15.87 1.20 o -5 13 1 83.13 70.39 1.18 o -4 13 1 49.27 52.81 1.06 o -3 13 1 37.15 35.99 1.28 o -2 13 1 46.09 51.15 0.82 o -1 13 1 0.75 3.80 0.39 o 0 13 1 326.20 342.57 2.36 o 1 13 1 24.21 19.25 0.83 o 2 13 1 5.51 5.97 0.65 o 3 13 1 170.64 178.39 3.24 o 4 13 1 287.99 271.97 2.55 o 5 13 1 23.81 17.88 1.02 o 6 13 1 31.63 29.23 1.39 o 7 13 1 47.79 45.97 1.25 o -7 14 1 3.97 2.76 1.45 o -6 14 1 3.69 0.03 0.56 o -5 14 1 28.02 27.87 1.12 o -4 14 1 324.51 331.73 5.08 o -3 14 1 170.42 176.44 1.54 o -2 14 1 12.54 15.49 1.10 o -1 14 1 147.56 148.98 1.16 o 0 14 1 54.89 60.39 0.62 o 1 14 1 498.85 470.93 3.87 o 2 14 1 15.72 16.94 0.60 o 3 14 1 137.67 132.69 1.45 o 4 14 1 211.69 236.32 10.93 o 5 14 1 81.75 90.51 6.04 o 6 14 1 6.31 4.57 2.49 o 7 14 1 6.46 6.65 1.75 o -7 15 1 1.81 1.68 1.55 o -6 15 1 79.39 85.71 1.80 o -5 15 1 0.77 1.50 0.96 o -4 15 1 55.17 52.94 1.08 o -3 15 1 564.86 541.36 3.98 o -2 15 1 648.15 666.53 2.69 o -1 15 1 150.76 138.68 0.92 o 0 15 1 16.67 23.99 0.50 o 1 15 1 71.68 74.12 1.64 o 2 15 1 66.29 68.10 1.12 o 3 15 1 198.92 194.73 1.75 o 4 15 1 171.68 171.25 4.40 o 5 15 1 86.51 92.26 1.82 o 6 15 1 0.07 0.60 1.58 o -7 16 1 0.73 1.34 2.02 o -6 16 1 16.66 18.34 1.38 o -5 16 1 60.17 58.92 1.20 o -4 16 1 34.04 26.69 0.93 o -3 16 1 0.59 -0.06 0.62 o -2 16 1 0.28 8.93 2.06 o -1 16 1 29.83 23.78 0.64 o 0 16 1 24.95 25.65 1.04 o 1 16 1 14.21 14.66 1.17 o 2 16 1 344.60 342.68 2.49 o 3 16 1 32.91 30.39 1.10 o 4 16 1 21.58 20.63 1.31 o 5 16 1 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