#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224900.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_2224900_Fobs loop_ _publ_author_name 'Sundar, J. Kalyana' 'Natarajan, V.' 'Arivanandhan, M.' 'Hayakawa, Y.' 'Natarajan, S.' _publ_section_title ; Ethyl 4-(dimethylamino)benzoate ; _journal_coeditor_code CI2998 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o355 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.672 _cell_angle_gamma 90.000 _cell_length_a 12.6949 _cell_length_b 6.6596 _cell_length_c 12.8529 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8414 _[local]_cod_data_source_file ci2998Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vnat in P 21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.68 _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' '-x, -y, -z' 'x-1/2, -y-1/2, z' loop_ _refln_index_h _refln_index_k _refln_index_l 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0.92 o 14 2 0 0.10 0.40 0.93 o 1 3 0 0.51 0.48 0.31 o 2 3 0 5.40 7.55 0.63 o 3 3 0 0.05 0.21 0.44 o 4 3 0 114.53 109.35 6.15 o 5 3 0 490.78 499.88 30.00 o 6 3 0 513.77 535.79 27.50 o 7 3 0 0.00 -0.55 0.60 o 8 3 0 2.44 2.14 0.58 o 9 3 0 4.17 4.01 0.44 o 10 3 0 0.00 -0.32 0.74 o 11 3 0 4.75 4.77 0.50 o 12 3 0 40.82 44.85 1.45 o 13 3 0 10.94 10.48 0.72 o 0 4 0 706.96 834.09 3.69 o 1 4 0 84.08 93.32 4.93 o 2 4 0 1.33 1.60 0.53 o 3 4 0 42.80 44.71 4.66 o 4 4 0 43.26 41.27 4.18 o 5 4 0 27.75 30.93 2.59 o 6 4 0 139.70 138.34 10.90 o 7 4 0 23.50 24.55 1.40 o 8 4 0 72.10 70.79 2.99 o 9 4 0 126.76 123.49 8.30 o 10 4 0 5.87 7.11 0.51 o 11 4 0 0.76 1.37 0.89 o 12 4 0 0.99 0.72 0.84 o 1 5 0 136.20 129.68 7.27 o 2 5 0 1.81 2.34 0.40 o 3 5 0 24.34 22.21 2.64 o 4 5 0 14.81 15.36 1.11 o 5 5 0 30.33 39.42 4.18 o 6 5 0 26.13 34.98 3.45 o 7 5 0 0.84 -0.08 1.52 o 8 5 0 5.54 4.67 0.55 o 9 5 0 0.26 0.85 1.33 o 10 5 0 9.16 11.08 0.72 o 11 5 0 2.83 2.94 1.12 o 0 6 0 36.54 36.34 0.79 o 1 6 0 0.01 -0.06 0.61 o 2 6 0 0.17 -0.01 1.42 o 3 6 0 6.38 6.04 0.71 o 4 6 0 0.16 -1.08 1.08 o 5 6 0 45.15 59.61 5.41 o 6 6 0 0.01 -2.88 2.88 o 7 6 0 5.42 4.50 1.13 o 8 6 0 18.57 17.94 2.03 o 9 6 0 1.83 2.35 1.19 o 1 7 0 13.70 11.56 0.52 o 2 7 0 0.23 0.01 1.07 o 3 7 0 4.92 4.33 1.37 o 4 7 0 33.72 37.22 1.29 o 5 7 0 64.71 84.91 11.87 o 6 7 0 19.10 13.98 92.53 o -14 0 1 6.36 6.49 0.88 o -12 0 1 82.18 76.38 2.11 o -10 0 1 68.99 69.36 1.98 o -8 0 1 3.28 7.27 0.46 o -6 0 1 74.75 77.96 1.49 o -4 0 1 54.67 63.22 1.12 o -2 0 1 20074.03 20099.46 15.19 o 2 0 1 2818.48 2716.24 5.12 o 4 0 1 171.66 157.21 1.73 o 6 0 1 853.33 900.24 4.85 o 8 0 1 32.25 26.95 0.79 o 10 0 1 4.01 5.42 0.60 o 12 0 1 0.53 0.72 0.99 o 14 0 1 32.79 33.99 1.27 o -14 1 1 10.50 9.78 0.66 o -13 1 1 33.68 32.91 0.84 o -12 1 1 11.55 10.22 0.56 o -11 1 1 5.95 5.92 0.46 o -10 1 1 10.37 11.94 0.85 o -9 1 1 33.81 37.99 0.82 o -8 1 1 6.24 9.19 0.35 o -7 1 1 920.51 991.95 13.77 o -6 1 1 148.16 113.27 2.71 o -5 1 1 19.58 14.99 0.85 o -4 1 1 547.99 516.49 12.90 o -3 1 1 424.22 402.05 12.65 o -2 1 1 871.52 827.95 34.28 o -1 1 1 158.78 165.83 2.08 o 0 1 1 29.64 28.66 1.18 o 1 1 1 3385.78 3542.42 140.30 o 2 1 1 34.53 30.38 1.29 o 3 1 1 5.83 6.61 0.23 o 4 1 1 19.38 15.54 0.33 o 5 1 1 68.95 69.34 0.98 o 6 1 1 0.01 -0.35 0.43 o 7 1 1 65.44 73.46 1.33 o 8 1 1 28.30 25.40 0.50 o 9 1 1 6.85 6.09 1.09 o 10 1 1 0.07 0.25 0.64 o 11 1 1 20.79 19.09 0.59 o 12 1 1 78.55 81.43 4.90 o 13 1 1 52.99 52.78 1.09 o 14 1 1 0.35 0.36 0.91 o -14 2 1 21.06 16.88 0.79 o -13 2 1 91.74 106.43 2.86 o -12 2 1 67.30 64.07 1.38 o -11 2 1 18.54 16.01 8.08 o -10 2 1 408.89 389.45 3.27 o -9 2 1 65.92 70.40 1.42 o -8 2 1 0.05 -0.26 0.55 o -7 2 1 28.42 34.76 1.02 o -6 2 1 4.82 4.43 0.28 o -5 2 1 20.86 20.73 1.22 o -4 2 1 12.05 10.09 0.31 o -3 2 1 479.73 485.66 33.42 o -2 2 1 102.24 106.27 7.01 o -1 2 1 2042.63 2187.03 43.68 o 0 2 1 23.84 28.11 0.41 o 1 2 1 62.75 54.29 2.46 o 2 2 1 21.13 26.67 2.12 o 3 2 1 168.06 157.75 14.50 o 4 2 1 0.36 0.42 0.39 o 5 2 1 44.93 43.98 3.17 o 6 2 1 3.16 7.11 0.31 o 7 2 1 41.68 42.19 1.72 o 8 2 1 30.54 23.97 0.51 o 9 2 1 12.41 14.44 0.49 o 10 2 1 2.15 2.06 0.63 o 11 2 1 6.19 9.51 2.97 o 12 2 1 4.36 4.96 0.53 o 13 2 1 0.66 -0.57 1.39 o 14 2 1 2.64 3.24 0.60 o -13 3 1 39.84 41.75 2.79 o -12 3 1 0.38 0.97 0.84 o -11 3 1 1.11 0.45 0.74 o -10 3 1 11.53 10.22 1.30 o -9 3 1 0.94 0.96 0.70 o -8 3 1 103.09 108.34 1.97 o -7 3 1 288.04 311.21 17.47 o -6 3 1 78.59 71.45 2.61 o -5 3 1 118.35 119.49 5.99 o -4 3 1 25.76 24.87 0.76 o -3 3 1 22.44 26.84 1.95 o -2 3 1 443.02 445.63 32.77 o -1 3 1 16.80 15.93 0.25 o 0 3 1 719.67 787.53 12.66 o 1 3 1 1350.11 1409.09 69.19 o 2 3 1 989.30 1055.87 115.03 o 3 3 1 2.45 2.27 0.32 o 4 3 1 165.77 157.82 12.62 o 5 3 1 91.98 97.51 6.69 o 6 3 1 0.18 2.70 1.12 o 7 3 1 2.45 3.21 0.37 o 8 3 1 9.06 8.78 0.46 o 9 3 1 103.86 108.28 1.81 o 10 3 1 21.97 19.79 1.52 o 11 3 1 90.98 90.29 1.77 o 12 3 1 92.69 95.21 1.85 o 13 3 1 25.49 27.16 0.87 o -12 4 1 2.47 3.09 0.56 o -11 4 1 9.20 10.85 0.69 o -10 4 1 4.11 3.98 0.47 o -9 4 1 6.87 8.17 0.49 o -8 4 1 163.03 151.50 7.22 o -7 4 1 255.28 258.98 14.63 o -6 4 1 118.16 115.36 6.88 o -5 4 1 28.78 29.09 2.13 o -4 4 1 14.93 14.46 1.57 o -3 4 1 93.38 94.08 9.50 o -2 4 1 303.72 317.16 27.80 o -1 4 1 31.11 33.36 0.70 o 0 4 1 31.05 31.76 0.64 o 1 4 1 1013.11 1013.56 55.85 o 2 4 1 64.69 69.06 7.41 o 3 4 1 72.97 72.48 7.03 o 4 4 1 0.36 1.02 0.38 o 5 4 1 73.92 76.46 6.01 o 6 4 1 259.40 241.32 17.26 o 7 4 1 830.17 817.96 57.93 o 8 4 1 146.29 145.74 10.48 o 9 4 1 6.96 7.64 0.52 o 10 4 1 3.19 3.59 0.47 o 11 4 1 2.28 4.17 0.53 o 12 4 1 2.11 2.50 1.41 o -11 5 1 0.02 -1.67 1.81 o -10 5 1 7.61 58.09 40.79 o -9 5 1 0.94 0.81 0.82 o -8 5 1 7.72 1.47 34.81 o -7 5 1 0.08 -0.10 0.77 o -6 5 1 21.08 28.56 0.94 o -5 5 1 362.96 485.36 56.81 o -4 5 1 322.12 305.20 22.89 o -3 5 1 21.32 21.41 1.97 o -2 5 1 7.52 6.91 0.44 o -1 5 1 9.23 9.96 0.34 o 0 5 1 0.35 0.13 0.49 o 1 5 1 31.74 26.69 1.57 o 2 5 1 67.62 63.12 6.84 o 3 5 1 1.31 2.48 1.43 o 4 5 1 11.66 11.92 2.23 o 5 5 1 1.00 1.38 0.98 o 6 5 1 2.25 136.23 88.75 o 7 5 1 19.22 18.50 2.00 o 8 5 1 10.00 9.78 0.75 o 9 5 1 0.63 0.35 1.71 o 10 5 1 1.21 2.93 1.11 o 11 5 1 0.10 2.06 1.52 o -9 6 1 1.33 3.36 0.81 o -8 6 1 12.46 14.45 1.39 o -7 6 1 0.46 1.11 0.94 o -6 6 1 43.82 60.37 2.22 o -5 6 1 29.34 38.89 5.20 o -4 6 1 152.66 188.76 9.49 o -3 6 1 64.03 71.87 7.58 o -2 6 1 22.60 21.36 1.98 o -1 6 1 7.14 9.09 0.40 o 0 6 1 32.74 30.20 0.53 o 1 6 1 0.01 0.40 0.55 o 2 6 1 0.97 0.49 1.65 o 3 6 1 9.87 11.51 0.64 o 4 6 1 57.42 61.24 3.08 o 5 6 1 1.15 6.58 4.41 o 6 6 1 11.06 13.51 0.94 o 7 6 1 0.20 -0.09 0.91 o 8 6 1 10.66 12.50 1.10 o 9 6 1 0.62 0.19 0.91 o -7 7 1 40.89 40.46 4.76 o -6 7 1 7.23 8.21 1.32 o -5 7 1 3.66 3.79 2.91 o -4 7 1 1.16 1.44 1.22 o -3 7 1 8.46 7.02 1.05 o -2 7 1 14.71 14.58 1.43 o -1 7 1 3.96 4.30 0.48 o 0 7 1 3.41 3.05 0.59 o 1 7 1 28.38 22.32 2.14 o 2 7 1 39.62 35.11 4.75 o 3 7 1 3.19 2.23 1.21 o 4 7 1 9.75 11.77 0.88 o 5 7 1 11.52 13.66 0.99 o 6 7 1 52.55 73.12 5.14 o -14 0 2 13.41 18.06 1.00 o -12 0 2 29.36 31.54 1.00 o -10 0 2 0.29 -0.04 0.92 o -8 0 2 47.58 45.98 1.24 o -6 0 2 31.27 28.26 0.86 o -4 0 2 1327.69 1305.01 4.70 o -2 0 2 722.59 767.34 2.79 o 0 0 2 4223.05 4285.09 53.13 o 2 0 2 214.56 202.19 1.61 o 4 0 2 3130.27 2847.43 7.53 o 6 0 2 11.26 12.13 0.46 o 8 0 2 1428.87 1430.11 7.62 o 10 0 2 0.01 -0.51 0.84 o 12 0 2 2.15 4.76 0.65 o 14 0 2 7.75 8.06 0.96 o -14 1 2 2.46 1.50 0.92 o -13 1 2 17.96 19.85 0.71 o -12 1 2 0.11 0.22 0.73 o -11 1 2 4.01 3.08 0.46 o -10 1 2 4.21 3.01 0.56 o -9 1 2 114.66 114.39 2.16 o -8 1 2 0.00 -0.51 0.51 o -7 1 2 15.36 19.55 0.65 o -6 1 2 1254.73 1393.44 6.18 o -5 1 2 43.91 43.33 0.79 o -4 1 2 22.16 25.31 0.51 o -3 1 2 5.28 6.45 0.85 o -2 1 2 179.20 174.55 1.08 o -1 1 2 62.04 59.59 0.92 o 0 1 2 302.97 284.68 6.13 o 1 1 2 1710.80 1765.03 41.99 o 2 1 2 19824.90 19479.76 1268.44 o 3 1 2 2857.92 2718.58 100.03 o 4 1 2 139.46 155.71 3.42 o 5 1 2 47.46 53.62 0.91 o 6 1 2 17.68 17.01 0.37 o 7 1 2 2.76 1.04 0.33 o 8 1 2 70.31 68.20 1.30 o 9 1 2 36.35 36.41 0.81 o 10 1 2 36.48 33.95 0.70 o 11 1 2 0.06 0.49 0.66 o 12 1 2 0.06 0.81 0.88 o 13 1 2 0.07 0.18 0.86 o 14 1 2 0.34 0.52 1.45 o -14 2 2 0.01 -0.90 0.90 o -13 2 2 0.75 4.25 2.61 o -12 2 2 454.24 436.18 9.02 o -11 2 2 41.02 47.57 1.01 o -10 2 2 162.52 167.14 3.21 o -9 2 2 2.32 3.39 0.39 o -8 2 2 0.29 0.93 0.52 o -7 2 2 8.36 7.18 0.33 o -6 2 2 22.36 20.40 0.93 o -5 2 2 70.96 58.87 2.09 o -4 2 2 0.34 3.27 0.25 o -3 2 2 1787.29 1913.61 72.72 o -2 2 2 169.42 159.73 5.38 o -1 2 2 400.91 402.57 3.26 o 0 2 2 972.04 1025.95 20.96 o 1 2 2 68.19 91.14 2.92 o 2 2 2 29.45 43.69 2.77 o 3 2 2 126.06 127.52 10.12 o 4 2 2 41.17 35.96 2.24 o 5 2 2 40.57 38.01 2.21 o 6 2 2 140.67 132.05 7.69 o 7 2 2 40.02 37.69 2.08 o 8 2 2 1.98 1.50 0.63 o 9 2 2 7.19 6.95 0.88 o 10 2 2 16.03 16.95 0.56 o 11 2 2 6.10 5.01 0.90 o 12 2 2 6.10 5.41 0.56 o 13 2 2 0.77 1.54 0.64 o 14 2 2 10.46 11.39 1.14 o -13 3 2 0.61 -0.08 0.83 o -12 3 2 0.62 0.65 0.59 o -11 3 2 0.03 0.07 0.72 o -10 3 2 0.15 1.06 0.65 o -9 3 2 0.69 1.75 0.46 o -8 3 2 16.04 14.34 0.48 o -7 3 2 14.05 14.60 1.04 o -6 3 2 227.79 228.33 15.92 o -5 3 2 0.54 -0.01 0.48 o -4 3 2 147.92 147.83 7.67 o -3 3 2 0.31 1.01 0.30 o -2 3 2 36.63 34.76 1.90 o -1 3 2 362.64 383.63 1.73 o 0 3 2 1209.94 1288.42 26.40 o 1 3 2 146.60 141.17 5.46 o 2 3 2 189.07 215.36 19.13 o 3 3 2 355.96 397.36 35.80 o 4 3 2 5.99 2.70 0.29 o 5 3 2 136.87 142.04 8.85 o 6 3 2 2.05 3.46 0.32 o 7 3 2 97.34 96.88 3.42 o 8 3 2 188.39 187.18 4.59 o 9 3 2 92.03 84.64 2.85 o 10 3 2 88.78 90.09 4.32 o 11 3 2 0.10 0.00 0.82 o 12 3 2 23.33 24.14 0.82 o 13 3 2 47.43 48.02 1.08 o -13 4 2 0.13 -2.05 2.05 o -12 4 2 3.02 3.96 0.58 o -11 4 2 8.99 9.78 1.48 o -10 4 2 0.98 -0.27 1.19 o -9 4 2 31.17 32.47 0.70 o -8 4 2 2.02 2.16 0.54 o -7 4 2 0.38 -0.33 0.71 o -6 4 2 15.83 16.04 0.50 o -5 4 2 120.18 123.25 6.37 o -4 4 2 34.73 38.39 1.76 o -3 4 2 0.99 0.93 0.81 o -2 4 2 0.43 0.06 0.51 o -1 4 2 241.79 277.42 2.99 o 0 4 2 67.35 77.53 2.03 o 1 4 2 271.11 263.31 10.97 o 2 4 2 53.01 59.18 4.76 o 3 4 2 28.95 26.43 2.66 o 4 4 2 35.45 35.80 2.70 o 5 4 2 320.29 301.62 25.63 o 6 4 2 155.02 155.05 12.21 o 7 4 2 215.02 211.91 18.85 o 8 4 2 11.56 10.51 0.64 o 9 4 2 23.63 23.00 1.13 o 10 4 2 1.00 1.63 0.99 o 11 4 2 0.57 0.41 0.85 o 12 4 2 0.02 -0.62 0.96 o -11 5 2 0.86 0.14 0.94 o -10 5 2 0.29 -15.69 28.19 o -9 5 2 24.81 24.81 1.58 o -8 5 2 0.25 -47.52 114.58 o -7 5 2 224.70 226.34 19.63 o -6 5 2 404.74 560.60 31.96 o -5 5 2 58.38 78.10 7.72 o -4 5 2 11.99 12.36 0.57 o -3 5 2 19.82 19.63 1.73 o -2 5 2 99.18 97.74 3.60 o -1 5 2 5.21 4.72 0.33 o 0 5 2 78.10 69.83 1.87 o 1 5 2 5.09 5.58 0.31 o 2 5 2 168.79 160.79 17.25 o 3 5 2 2.64 2.98 0.73 o 4 5 2 8.07 9.33 0.99 o 5 5 2 2.23 2.49 0.69 o 6 5 2 3.97 3.57 0.68 o 7 5 2 23.92 22.54 2.24 o 8 5 2 5.41 5.50 0.51 o 9 5 2 8.88 8.26 0.62 o 10 5 2 0.55 0.63 1.75 o 11 5 2 0.06 -0.44 1.82 o -9 6 2 0.35 0.51 0.93 o -8 6 2 16.41 16.79 0.75 o -7 6 2 25.03 22.93 1.85 o -6 6 2 151.87 207.56 6.68 o -5 6 2 37.27 46.82 6.11 o -4 6 2 13.28 15.19 1.35 o -3 6 2 96.25 103.85 14.17 o -2 6 2 73.26 73.57 5.31 o -1 6 2 4.26 3.73 0.37 o 0 6 2 17.46 16.85 0.90 o 1 6 2 15.25 13.87 1.13 o 2 6 2 7.80 5.50 0.57 o 3 6 2 39.89 36.23 4.71 o 4 6 2 0.02 0.03 1.07 o 5 6 2 0.38 2.25 1.06 o 6 6 2 0.51 2.06 1.21 o 7 6 2 9.37 10.72 0.70 o 8 6 2 3.43 1.97 1.00 o 9 6 2 0.29 -0.56 0.98 o -6 7 2 7.37 10.20 1.39 o -5 7 2 1.68 1.88 1.02 o -4 7 2 1.83 5.01 2.34 o -3 7 2 0.19 -1.12 1.12 o -2 7 2 0.93 0.44 1.94 o -1 7 2 11.42 11.37 0.53 o 0 7 2 17.46 13.53 0.53 o 1 7 2 0.35 0.51 0.68 o 2 7 2 3.67 3.10 0.84 o 3 7 2 0.61 0.70 1.27 o 4 7 2 7.35 6.37 0.84 o 5 7 2 45.32 53.15 6.50 o 6 7 2 0.01 1.94 1.89 o -14 0 3 6.90 7.66 0.87 o -12 0 3 2.32 2.00 0.60 o -10 0 3 10.29 10.35 0.66 o -8 0 3 0.92 0.19 0.69 o -6 0 3 241.86 260.80 2.65 o -4 0 3 2286.35 2215.76 6.44 o -2 0 3 212.91 222.64 1.74 o 0 0 3 1264.80 1162.09 12.69 o 2 0 3 3092.57 3034.04 6.92 o 4 0 3 316.98 307.34 2.63 o 6 0 3 879.98 902.14 5.28 o 8 0 3 8.61 5.43 0.48 o 10 0 3 1.31 0.97 0.95 o 12 0 3 0.49 -0.44 1.13 o 14 0 3 93.07 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