#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/88/2218868.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_2218868_Fobs loop_ _publ_author_name 'Mohd. Maidin, Siti Marina' 'Abdul Rahim, Aisyah Saad' 'Abdul Hamid, Shafida' 'Kia, Reza' 'Fun, Hoong-Kun' _publ_section_title ; Ethyl 3-nitro-4-(propylamino)benzoate ; _journal_coeditor_code AT2590 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1501 _journal_page_last o1502 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 62.494 _cell_angle_beta 81.055 _cell_angle_gamma 83.494 _cell_length_a 4.4914 _cell_length_b 12.0828 _cell_length_c 12.8763 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file at2590Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' s1b1_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 119.88 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 1 0 0 97.01 74.27 1.36 o 2 0 0 100.66 99.83 5.22 o 3 0 0 1.45 0.44 0.67 o 4 0 0 0.25 0.44 0.73 o 5 0 0 43.39 49.36 2.49 o -5 1 0 185.29 210.99 5.98 o -4 1 0 32.39 28.87 1.61 o -3 1 0 63.90 59.40 1.84 o -2 1 0 137.14 141.05 3.72 o -1 1 0 567.63 488.08 7.72 o 0 1 0 1859.18 986.84 43.50 o 1 1 0 1007.63 911.08 15.16 o 2 1 0 2.63 2.53 0.42 o 3 1 0 2.08 1.54 0.65 o 4 1 0 0.77 0.03 0.73 o 5 1 0 1.61 2.23 1.92 o -5 2 0 110.68 117.96 3.88 o -4 2 0 0.81 0.72 0.98 o -3 2 0 28.30 26.74 1.43 o -2 2 0 0.18 -0.15 0.30 o -1 2 0 254.94 227.06 3.91 o 0 2 0 130.73 159.48 2.43 o 1 2 0 4153.60 3725.30 53.70 o 2 2 0 157.98 158.47 3.40 o 3 2 0 40.97 39.08 1.31 o 4 2 0 12.55 12.04 1.72 o 5 2 0 11.34 12.95 3.98 o -5 3 0 3.61 5.83 1.63 o -4 3 0 30.36 36.89 1.95 o -3 3 0 0.50 0.78 0.66 o -2 3 0 56.41 65.95 3.04 o -1 3 0 626.30 563.45 9.91 o 0 3 0 171.48 195.11 2.99 o 1 3 0 11444.63 10321.97 153.06 o 2 3 0 916.60 918.87 15.39 o 3 3 0 9.00 9.11 1.19 o 4 3 0 5.20 3.90 1.49 o 5 3 0 16.15 23.10 3.09 o -5 4 0 5.39 6.48 1.79 o -4 4 0 181.51 182.36 6.49 o -3 4 0 102.48 98.96 2.35 o -2 4 0 468.85 432.77 8.58 o -1 4 0 16.16 15.36 0.61 o 0 4 0 35.27 43.56 0.98 o 1 4 0 15.05 16.98 0.54 o 2 4 0 906.29 866.56 17.16 o 3 4 0 8.34 7.95 1.29 o 4 4 0 2.95 3.98 1.63 o 5 4 0 0.34 -0.32 2.12 o -4 5 0 0.88 0.52 0.74 o -3 5 0 285.93 256.69 6.09 o -2 5 0 322.53 340.36 9.47 o -1 5 0 16.05 11.59 0.61 o 0 5 0 128.20 156.96 2.60 o 1 5 0 225.52 222.06 3.49 o 2 5 0 398.72 381.45 7.15 o 3 5 0 196.26 211.88 8.14 o 4 5 0 0.05 1.40 1.39 o 5 5 0 0.34 -1.43 2.46 o -4 6 0 61.68 58.22 2.11 o -3 6 0 6.40 13.40 1.61 o -2 6 0 0.33 1.12 0.53 o -1 6 0 117.65 104.41 2.18 o 0 6 0 168.26 184.98 3.17 o 1 6 0 128.77 118.88 1.93 o 2 6 0 140.79 140.08 3.44 o 3 6 0 1362.60 1361.33 30.37 o 4 6 0 28.21 31.12 1.67 o -4 7 0 2.60 3.58 0.99 o -3 7 0 1.71 35.48 4.86 o -2 7 0 23.43 32.20 2.16 o -1 7 0 2.71 4.19 0.66 o 0 7 0 28.33 31.04 0.70 o 1 7 0 152.20 147.51 2.49 o 2 7 0 39.95 36.06 1.41 o 3 7 0 50.81 46.77 1.62 o 4 7 0 8.77 7.43 1.21 o -4 8 0 20.73 19.27 1.64 o -3 8 0 45.75 45.16 1.69 o -2 8 0 254.57 225.16 4.96 o -1 8 0 89.70 84.01 2.02 o 0 8 0 36.96 43.93 0.90 o 1 8 0 1.63 1.33 0.40 o 2 8 0 170.98 173.23 3.69 o 3 8 0 5.20 2.88 0.94 o 4 8 0 96.69 104.03 3.25 o -3 9 0 68.72 68.59 2.23 o -2 9 0 10.16 8.18 1.23 o -1 9 0 0.06 -0.76 0.56 o 0 9 0 1.06 0.52 0.43 o 1 9 0 88.03 76.20 2.23 o 2 9 0 11.91 12.09 1.24 o 3 9 0 19.28 18.03 1.41 o 4 9 0 238.48 251.96 6.62 o -3 10 0 43.25 47.93 2.17 o -2 10 0 8.48 8.21 1.21 o -1 10 0 9.55 9.44 1.27 o 0 10 0 28.61 30.53 1.69 o 1 10 0 71.50 67.73 2.10 o 2 10 0 0.16 0.28 0.69 o 3 10 0 0.17 -1.88 0.94 o -2 11 0 37.92 39.49 1.82 o -1 11 0 0.37 -0.47 0.88 o 0 11 0 107.87 130.30 3.55 o 1 11 0 126.32 122.30 3.66 o 2 11 0 0.60 0.01 0.85 o 3 11 0 82.03 79.43 2.93 o -2 12 0 64.23 67.86 2.47 o -1 12 0 0.41 -0.48 1.14 o 0 12 0 11.85 12.61 1.58 o 1 12 0 0.82 0.48 1.68 o 2 12 0 26.25 31.66 1.66 o 0 13 0 11.53 19.82 1.99 o 1 13 0 12.72 6.26 2.43 o -2 -12 1 6.72 3.31 1.11 o -1 -12 1 13.55 11.18 2.32 o 0 -12 1 53.79 74.51 3.32 o 1 -12 1 7.80 9.81 2.35 o -2 -11 1 0.14 0.35 0.88 o -1 -11 1 0.35 -0.40 1.36 o 0 -11 1 293.56 380.81 10.34 o 1 -11 1 11.91 11.19 1.36 o 2 -11 1 29.56 31.78 1.71 o -3 -10 1 0.32 -0.41 0.98 o -2 -10 1 16.11 16.94 1.23 o -1 -10 1 0.94 0.32 0.74 o 0 -10 1 24.99 30.17 1.54 o 1 -10 1 84.15 89.42 2.54 o 2 -10 1 44.96 45.96 1.79 o 3 -10 1 12.51 14.22 1.63 o -3 -9 1 2.07 1.01 0.90 o -2 -9 1 2.43 0.96 0.74 o -1 -9 1 0.05 -1.32 0.66 o 0 -9 1 83.53 103.01 2.05 o 1 -9 1 670.34 627.28 11.89 o 2 -9 1 46.68 44.65 2.21 o 3 -9 1 19.29 25.88 1.79 o -4 -8 1 50.95 54.94 2.23 o -3 -8 1 9.97 8.26 1.01 o -2 -8 1 0.51 -1.30 0.65 o -1 -8 1 12.05 9.92 0.79 o 0 -8 1 40.60 43.72 0.96 o 1 -8 1 157.46 146.28 3.02 o 2 -8 1 399.81 369.97 7.16 o 3 -8 1 32.71 41.95 1.85 o 4 -8 1 6.51 4.99 1.25 o -4 -7 1 358.29 372.43 9.86 o -3 -7 1 264.49 251.55 6.33 o -2 -7 1 0.15 -0.76 0.73 o -1 -7 1 19.72 15.87 0.66 o 0 -7 1 1.79 2.31 0.34 o 1 -7 1 0.00 -0.43 0.41 o 2 -7 1 268.34 240.93 4.47 o 3 -7 1 58.21 71.48 2.38 o 4 -7 1 21.88 18.26 1.56 o -4 -6 1 102.97 101.01 4.35 o -3 -6 1 164.68 164.12 5.66 o -2 -6 1 0.44 1.70 1.80 o -1 -6 1 0.15 -0.17 0.29 o 0 -6 1 0.03 -0.27 0.25 o 1 -6 1 13.90 16.32 0.77 o 2 -6 1 351.43 320.35 6.63 o 3 -6 1 24.94 34.07 1.51 o 4 -6 1 2.45 1.90 0.89 o -5 -5 1 1.34 6.71 3.83 o -4 -5 1 10.23 17.43 1.46 o -3 -5 1 92.26 91.90 2.74 o -2 -5 1 55.54 59.25 1.68 o -1 -5 1 398.82 362.96 5.90 o 0 -5 1 25.97 34.63 0.76 o 1 -5 1 114.67 126.40 2.26 o 2 -5 1 19.33 23.64 0.97 o 3 -5 1 1512.78 1359.49 31.07 o 4 -5 1 28.76 26.23 2.25 o -5 -4 1 0.66 3.75 2.76 o -4 -4 1 4.93 4.55 1.64 o -3 -4 1 151.51 147.76 3.83 o -2 -4 1 3983.62 3810.76 73.94 o -1 -4 1 295.73 276.85 5.21 o 0 -4 1 3.37 2.13 0.24 o 1 -4 1 123.51 117.12 2.27 o 2 -4 1 42.26 32.29 1.94 o 3 -4 1 330.79 300.59 7.35 o 4 -4 1 48.48 44.46 2.43 o 5 -4 1 1.66 1.97 1.57 o -5 -3 1 0.01 -0.81 2.24 o -4 -3 1 9.59 9.15 1.75 o -2 -3 1 1343.87 1302.27 23.30 o -1 -3 1 18.23 11.58 0.54 o 0 -3 1 177.32 202.61 3.45 o 1 -3 1 43.63 52.34 1.13 o 2 -3 1 55.46 62.16 2.36 o 3 -3 1 6.21 6.28 0.81 o 4 -3 1 487.84 510.52 17.56 o 5 -3 1 0.02 1.37 1.50 o -5 -2 1 31.90 35.75 2.65 o -4 -2 1 20.98 23.23 2.79 o -3 -2 1 18.56 16.60 0.85 o -2 -2 1 145.69 140.31 2.78 o -1 -2 1 1625.19 1501.31 27.53 o 0 -2 1 795.87 867.76 11.47 o 1 -2 1 29.91 39.95 1.89 o 2 -2 1 110.16 100.15 2.27 o 3 -2 1 31.32 32.59 3.65 o 4 -2 1 479.78 482.68 14.08 o 5 -2 1 144.93 168.57 5.85 o -5 -1 1 1.43 0.61 2.46 o -4 -1 1 2.64 2.29 0.81 o -3 -1 1 14.17 13.76 1.08 o -2 -1 1 48.57 44.65 1.38 o -1 -1 1 14370.87 12617.10 205.88 o 0 -1 1 312.33 334.09 4.78 o 1 -1 1 18.19 19.18 0.59 o 2 -1 1 119.50 128.25 3.29 o 3 -1 1 93.37 93.99 4.62 o 4 -1 1 109.88 114.17 3.80 o 5 -1 1 42.53 46.75 2.55 o -5 0 1 42.48 45.43 4.85 o -4 0 1 26.78 27.73 1.54 o -3 0 1 0.27 0.35 0.58 o -2 0 1 103.06 90.30 2.39 o -1 0 1 975.51 914.90 15.18 o 0 0 1 249.09 133.16 4.95 o 1 0 1 444.13 396.03 7.29 o 2 0 1 0.09 -0.25 0.50 o 3 0 1 51.50 54.99 2.97 o 4 0 1 0.26 -0.59 0.66 o 5 0 1 167.06 188.67 4.83 o -5 1 1 0.09 0.91 1.38 o -4 1 1 19.24 22.12 1.51 o -3 1 1 12.05 10.46 1.32 o -2 1 1 143.90 126.66 3.60 o -1 1 1 1075.97 900.20 15.30 o 0 1 1 798.97 585.07 68.79 o 1 1 1 147.26 125.78 2.22 o 2 1 1 271.64 236.88 4.61 o 3 1 1 84.28 77.41 2.44 o 4 1 1 59.87 57.36 1.64 o 5 1 1 5.19 7.44 1.64 o -5 2 1 75.50 78.28 2.99 o -4 2 1 0.12 -0.60 0.90 o -3 2 1 80.56 83.86 3.56 o -2 2 1 0.06 -0.21 0.44 o -1 2 1 173.36 160.65 2.88 o 0 2 1 1692.54 1986.96 29.43 o 1 2 1 3822.40 3429.61 55.80 o 2 2 1 364.44 333.53 6.80 o 3 2 1 29.28 31.91 1.36 o 4 2 1 128.29 132.02 3.23 o 5 2 1 27.84 31.35 2.45 o -5 3 1 2.09 1.08 1.21 o -4 3 1 89.68 86.02 3.14 o -3 3 1 15.64 21.32 3.18 o -2 3 1 0.07 -0.51 0.26 o -1 3 1 73.17 64.07 1.34 o 0 3 1 0.35 -0.32 0.16 o 1 3 1 383.91 344.90 6.07 o 2 3 1 118.85 107.57 2.18 o 3 3 1 54.23 52.94 1.79 o 4 3 1 10.25 7.99 1.45 o 5 3 1 11.43 13.05 2.21 o -5 4 1 4.50 4.83 1.72 o -4 4 1 132.78 123.59 4.77 o -3 4 1 90.24 97.71 2.95 o -2 4 1 187.62 160.93 3.45 o -1 4 1 589.23 590.50 10.50 o 0 4 1 856.56 996.88 17.38 o 1 4 1 2.54 2.81 0.44 o 2 4 1 160.02 155.69 3.07 o 3 4 1 41.43 39.16 2.43 o 4 4 1 7.93 6.20 1.72 o 5 4 1 0.07 1.34 2.07 o -4 5 1 201.77 188.24 5.44 o -3 5 1 0.59 2.57 1.29 o -2 5 1 0.51 -0.45 0.68 o -1 5 1 90.97 74.97 1.66 o 0 5 1 263.96 332.68 5.24 o 1 5 1 7.13 6.95 0.38 o 2 5 1 1328.82 1268.81 21.15 o 3 5 1 243.54 249.27 5.10 o 4 5 1 32.20 37.82 3.62 o 5 5 1 11.35 9.18 2.51 o -4 6 1 4.15 4.07 0.92 o -3 6 1 56.04 58.97 2.92 o -2 6 1 86.65 91.33 2.54 o -1 6 1 208.34 180.51 3.27 o 0 6 1 55.28 62.27 1.24 o 1 6 1 1.64 0.22 0.24 o 2 6 1 12.10 9.89 0.57 o 3 6 1 32.20 122.08 9.92 o 4 6 1 32.72 32.27 2.06 o 5 6 1 0.45 0.28 3.13 o -4 7 1 33.66 32.82 2.73 o -3 7 1 163.77 144.08 3.90 o -2 7 1 10.47 12.75 1.45 o -1 7 1 165.57 146.19 3.00 o 0 7 1 77.05 101.57 1.74 o 1 7 1 296.49 275.06 4.36 o 2 7 1 2.64 2.72 0.50 o 4 7 1 5.91 4.09 0.86 o -4 8 1 2.73 3.05 1.26 o -3 8 1 12.09 34.59 3.44 o -2 8 1 143.99 147.30 3.90 o -1 8 1 13.10 11.55 1.06 o 0 8 1 148.93 167.29 2.71 o 1 8 1 305.57 284.10 5.11 o 2 8 1 4.04 2.40 0.72 o 3 8 1 13.07 13.55 2.56 o 4 8 1 7.15 2.21 0.88 o -3 9 1 49.41 50.95 2.11 o -2 9 1 29.85 24.95 1.31 o -1 9 1 32.93 31.97 1.44 o 0 9 1 51.48 60.78 1.37 o 1 9 1 63.51 58.79 1.45 o 2 9 1 20.57 19.32 1.53 o 3 9 1 11.93 13.96 1.35 o 4 9 1 45.03 41.08 1.90 o -3 10 1 6.57 8.49 1.17 o -2 10 1 3.40 2.27 1.05 o -1 10 1 137.79 121.52 3.05 o 0 10 1 159.77 192.40 3.93 o 1 10 1 13.01 9.62 1.13 o 2 10 1 146.84 136.26 3.13 o 3 10 1 13.21 13.16 1.30 o -3 11 1 15.29 14.45 1.55 o -2 11 1 0.00 -1.08 0.82 o -1 11 1 147.70 134.06 3.13 o 0 11 1 1.38 0.79 1.12 o 1 11 1 0.00 -1.21 0.67 o 2 11 1 42.36 44.19 1.65 o 3 11 1 16.30 12.04 1.44 o -2 12 1 13.88 12.61 1.55 o -1 12 1 2.71 2.55 1.71 o 0 12 1 1.23 -1.75 2.17 o 1 12 1 2.03 0.32 1.22 o 2 12 1 0.00 0.84 0.93 o -1 13 1 3.08 0.73 1.38 o 0 13 1 61.20 80.29 3.51 o 1 13 1 19.14 21.21 2.75 o -1 -12 2 276.31 310.46 15.34 o 0 -12 2 89.98 121.41 4.79 o -2 -11 2 6.08 4.87 1.20 o -1 -11 2 45.54 44.87 3.63 o 0 -11 2 123.33 176.57 5.75 o 1 -11 2 1.30 0.35 1.94 o 2 -11 2 4.05 3.33 1.06 o -3 -10 2 1.30 -0.94 1.19 o -2 -10 2 0.36 -0.77 1.17 o -1 -10 2 8.26 6.28 1.11 o 0 -10 2 306.28 404.10 10.84 o 1 -10 2 0.63 0.83 0.78 o 2 -10 2 36.29 29.80 1.51 o -3 -9 2 18.42 20.23 1.64 o -2 -9 2 1.57 -0.98 0.74 o -1 -9 2 0.00 -0.30 0.81 o 0 -9 2 157.76 184.89 4.62 o 1 -9 2 725.08 694.17 12.24 o 2 -9 2 20.56 18.77 1.19 o 3 -9 2 4.15 9.17 1.32 o -4 -8 2 56.73 47.49 2.20 o -3 -8 2 14.75 13.17 1.62 o -2 -8 2 0.49 -1.28 0.64 o -1 -8 2 10.06 9.33 1.06 o 0 -8 2 27.10 29.51 0.89 o 1 -8 2 477.38 451.33 8.11 o 2 -8 2 22.72 22.56 1.20 o 3 -8 2 24.49 27.43 1.55 o -4 -7 2 127.20 125.33 4.36 o -3 -7 2 26.57 28.17 1.59 o -2 -7 2 62.97 55.54 1.58 o -1 -7 2 38.86 36.99 1.30 o 0 -7 2 4.61 5.43 0.41 o 1 -7 2 26.85 23.80 0.99 o 2 -7 2 423.42 391.81 8.51 o 3 -7 2 23.50 27.66 1.64 o 4 -7 2 2.99 0.93 1.33 o -4 -6 2 0.44 -0.40 1.02 o -3 -6 2 0.11 -1.40 2.07 o -2 -6 2 78.68 69.48 2.25 o -1 -6 2 8.67 6.54 0.53 o 0 -6 2 17.43 19.55 0.75 o 1 -6 2 12.55 7.12 0.57 o 2 -6 2 1426.87 1305.59 29.88 o 3 -6 2 70.59 68.79 2.31 o 4 -6 2 0.20 -0.42 0.78 o -4 -5 2 5.76 4.68 1.06 o -3 -5 2 354.91 341.83 8.17 o -2 -5 2 177.42 168.67 4.32 o -1 -5 2 14.34 13.42 0.86 o 0 -5 2 236.43 278.52 4.32 o 1 -5 2 179.90 161.57 3.18 o 2 -5 2 539.65 477.53 10.64 o 3 -5 2 41.82 39.04 1.62 o 4 -5 2 53.58 47.76 2.11 o -5 -4 2 0.02 -4.09 3.35 o -4 -4 2 12.51 12.83 1.15 o -3 -4 2 438.47 437.23 10.20 o -2 -4 2 289.34 274.91 4.89 o -1 -4 2 95.80 86.97 1.79 o 0 -4 2 17.56 22.56 0.56 o 1 -4 2 45.15 62.87 2.40 o 2 -4 2 15.58 29.95 2.77 o 3 -4 2 825.14 762.79 16.68 o 4 -4 2 0.18 0.15 0.79 o 5 -4 2 21.21 25.13 2.96 o -4 -3 2 11.99 11.76 3.41 o -3 -3 2 43.81 41.27 1.42 o -2 -3 2 63.10 59.00 1.61 o -1 -3 2 5.07 5.26 0.81 o 0 -3 2 626.79 692.28 10.55 o 1 -3 2 49.12 57.71 2.89 o 2 -3 2 94.78 106.54 3.92 o 3 -3 2 214.30 251.94 9.20 o 4 -3 2 417.57 431.68 13.41 o 5 -3 2 6.11 6.94 1.79 o -4 -2 2 69.58 75.19 4.15 o -2 -2 2 465.14 452.41 9.11 o -1 -2 2 429.17 374.21 6.55 o 0 -2 2 501.52 559.69 9.05 o 1 -2 2 631.69 602.53 9.52 o 2 -2 2 174.91 165.57 3.78 o 3 -2 2 81.66 82.76 3.22 o 4 -2 2 94.83 96.45 3.93 o 5 -2 2 22.43 30.03 2.52 o -5 -1 2 9.50 11.70 3.91 o -4 -1 2 5.95 6.36 1.70 o -3 -1 2 13.14 29.73 4.00 o -2 -1 2 0.01 0.51 1.46 o -1 -1 2 2.20 2.93 0.43 o 0 -1 2 79.26 101.10 1.78 o 1 -1 2 469.86 432.62 7.36 o 2 -1 2 276.17 272.43 5.29 o 4 -1 2 80.25 81.68 2.35 o 5 -1 2 52.11 63.33 2.58 o -5 0 2 3.40 6.47 2.85 o -4 0 2 26.19 25.97 1.51 o -3 0 2 281.55 278.21 6.76 o -2 0 2 96.30 112.82 4.04 o -1 0 2 943.06 885.26 14.23 o 0 0 2 0.10 -0.34 0.17 o 1 0 2 831.98 827.15 13.85 o 2 0 2 32.61 30.03 0.92 o 3 0 2 64.44 59.36 1.56 o 4 0 2 2.55 1.47 0.79 o 5 0 2 350.66 413.45 10.56 o -5 1 2 13.43 18.45 3.44 o -4 1 2 14.69 16.26 1.53 o -3 1 2 176.80 201.57 5.37 o -2 1 2 162.39 157.34 3.55 o -1 1 2 26.85 23.54 0.83 o 0 1 2 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