#------------------------------------------------------------------------------ #$Date: 2009-06-07 09:06:07 +0300 (Sun, 07 Jun 2009) $ #$Revision: 754 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221815.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_2221815_Fobs loop_ _publ_author_name 'Narendra Babu, Shivanagere Nagojappa' 'Abdul Rahim, Aisyah Saad' 'Abd Hamid, Shafida' 'Quah, Ching Kheng' 'Fun, Hoong-Kun' _publ_section_title ; 4-Ethylamino-3-nitrobenzoic acid ; _journal_coeditor_code SJ2618 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1079 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 89.256 _cell_angle_beta 84.730 _cell_angle_gamma 82.304 _cell_length_a 3.9354 _cell_length_b 8.4741 _cell_length_c 13.8106 _exptl_crystal_F_000 220.00 _reflns_d_resolution_high 0.7331 _[local]_cod_data_source_file sj2618Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nbo6_0m in P-1 (120K)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 90.56 _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 0 690.31 728.70 9.27 o 2 0 0 5.54 5.07 2.42 o 3 0 0 89.63 93.21 3.03 o 4 0 0 1.71 3.50 1.89 o 5 0 0 0.03 -0.12 0.89 o -5 1 0 3.70 3.79 1.21 o -4 1 0 0.57 1.38 0.68 o -3 1 0 1.96 2.27 1.36 o -2 1 0 73.45 63.53 2.11 o -1 1 0 8200.99 8363.83 51.81 o 0 1 0 679.75 698.15 5.29 o 1 1 0 80.33 75.30 0.82 o 2 1 0 1.03 2.36 1.15 o 3 1 0 33.70 35.21 1.89 o 4 1 0 66.84 78.40 4.62 o 5 1 0 0.27 1.84 0.97 o -5 2 0 1.07 1.07 1.58 o -4 2 0 42.72 43.82 2.21 o -3 2 0 63.01 67.93 1.60 o -2 2 0 248.22 263.51 2.84 o -1 2 0 614.60 588.52 4.84 o 0 2 0 285.99 303.32 2.07 o 1 2 0 96.36 108.55 1.74 o 2 2 0 260.38 270.98 3.12 o 3 2 0 130.64 133.66 2.60 o 4 2 0 37.43 35.47 1.64 o 5 2 0 11.34 11.68 2.06 o -4 3 0 33.09 34.77 2.08 o -3 3 0 50.93 51.01 2.09 o -2 3 0 11.42 13.62 0.55 o -1 3 0 116.39 128.66 1.75 o 0 3 0 80.90 93.71 1.02 o 1 3 0 16.74 17.44 0.63 o 2 3 0 112.19 131.53 1.71 o 3 3 0 11.12 10.51 1.07 o 4 3 0 21.20 18.95 1.51 o 5 3 0 0.12 0.56 1.88 o -4 4 0 0.11 2.14 1.21 o -3 4 0 27.60 27.70 1.80 o -2 4 0 106.82 104.00 1.98 o -1 4 0 179.01 197.47 1.76 o 0 4 0 2.05 2.46 0.31 o 1 4 0 0.12 0.83 0.32 o 2 4 0 1.08 0.51 0.47 o 3 4 0 107.08 102.46 1.89 o 4 4 0 82.99 82.25 3.59 o 5 4 0 1.06 0.73 1.27 o -4 5 0 1.37 2.44 1.85 o -3 5 0 0.08 0.47 0.64 o -2 5 0 250.03 255.27 4.03 o -1 5 0 128.42 138.09 1.69 o 0 5 0 506.67 502.63 3.54 o 1 5 0 0.07 -0.51 0.27 o 2 5 0 58.30 49.34 1.47 o 3 5 0 442.68 424.43 8.68 o 4 5 0 47.05 44.92 3.03 o 5 5 0 0.23 -0.32 1.45 o -4 6 0 9.91 13.46 2.92 o -3 6 0 44.14 38.52 3.23 o -2 6 0 96.66 96.68 2.49 o -1 6 0 27.17 28.01 0.89 o 0 6 0 4.08 5.04 0.44 o 1 6 0 2.16 3.34 0.59 o 2 6 0 3.43 3.29 1.10 o 3 6 0 10.09 11.14 1.17 o 4 6 0 0.83 2.37 0.62 o -3 7 0 6.83 6.40 1.34 o -2 7 0 6.42 7.62 1.10 o -1 7 0 59.92 60.54 2.21 o 0 7 0 11.52 12.42 0.76 o 1 7 0 20.16 21.96 1.01 o 2 7 0 338.58 323.82 5.42 o 3 7 0 39.96 38.74 1.93 o 4 7 0 4.55 5.60 1.45 o -3 8 0 4.94 3.74 1.35 o -2 8 0 0.29 0.60 0.88 o -1 8 0 0.36 0.01 0.67 o 0 8 0 8.28 8.07 1.06 o 1 8 0 5.41 3.86 0.94 o 2 8 0 1.04 1.37 0.88 o 3 8 0 6.84 7.11 1.32 o 4 8 0 0.33 1.24 1.03 o -2 9 0 15.30 18.23 2.14 o -1 9 0 11.28 12.32 1.55 o 0 9 0 3.92 6.53 1.04 o 1 9 0 93.67 92.33 2.71 o 2 9 0 49.79 49.01 2.29 o 3 9 0 1.38 1.81 1.13 o -2 10 0 4.51 4.86 1.72 o -1 10 0 1.17 0.47 1.00 o 0 10 0 0.00 0.74 1.58 o 1 10 0 58.84 65.61 2.88 o 2 10 0 48.41 54.52 3.00 o 3 10 0 5.85 7.23 1.63 o 0 11 0 0.30 0.25 1.94 o 1 11 0 25.54 30.93 4.18 o 2 11 0 1.13 1.98 2.03 o -2 -11 1 1.21 4.08 2.30 o -1 -11 1 10.57 10.37 1.67 o 0 -11 1 139.55 150.51 4.35 o -3 -10 1 37.52 38.34 3.10 o -2 -10 1 8.64 9.54 1.67 o -1 -10 1 30.76 29.38 2.16 o 0 -10 1 37.19 34.77 2.18 o 1 -10 1 1.79 2.56 1.21 o 2 -10 1 5.18 5.37 1.70 o -3 -9 1 7.65 10.80 1.58 o -2 -9 1 4.15 3.69 1.08 o -1 -9 1 27.97 25.91 1.63 o 0 -9 1 20.78 22.86 1.52 o 1 -9 1 62.94 60.90 1.91 o 2 -9 1 9.50 7.69 1.76 o -4 -8 1 16.33 17.23 1.67 o -3 -8 1 4.56 2.87 1.28 o -2 -8 1 0.00 -0.44 0.95 o -1 -8 1 124.68 118.80 2.59 o 0 -8 1 360.73 351.30 4.54 o 1 -8 1 2.80 1.66 0.75 o 2 -8 1 32.29 33.27 2.34 o 3 -8 1 0.14 1.40 1.21 o -4 -7 1 2.81 2.60 1.03 o -3 -7 1 59.88 59.69 2.31 o -2 -7 1 28.55 29.25 1.73 o -1 -7 1 1479.84 1487.38 12.22 o 0 -7 1 101.19 101.04 1.61 o 1 -7 1 0.18 0.59 0.55 o 2 -7 1 7.12 8.96 1.16 o 3 -7 1 6.67 6.98 1.38 o -4 -6 1 0.53 -0.03 1.03 o -3 -6 1 0.05 -0.05 0.74 o -2 -6 1 2036.99 1971.43 20.20 o -1 -6 1 297.49 277.76 3.27 o 0 -6 1 23.59 23.37 0.73 o 1 -6 1 85.61 82.17 1.61 o 2 -6 1 10.11 10.23 1.07 o 3 -6 1 2.52 0.64 0.91 o 4 -6 1 5.62 6.14 2.34 o -5 -5 1 11.65 9.11 2.10 o -4 -5 1 96.39 88.14 4.22 o -3 -5 1 146.45 143.25 3.41 o -2 -5 1 153.12 140.98 2.42 o -1 -5 1 51.42 52.29 1.04 o 0 -5 1 8.53 14.26 0.54 o 1 -5 1 15.37 13.58 0.70 o 2 -5 1 87.35 88.59 2.43 o 3 -5 1 0.31 -0.10 0.63 o 4 -5 1 1.81 0.38 1.64 o -5 -4 1 34.80 32.75 2.38 o -4 -4 1 2.87 2.65 1.11 o -3 -4 1 2.06 2.62 0.67 o -2 -4 1 30.00 23.93 1.32 o -1 -4 1 59.63 50.11 1.01 o 0 -4 1 20.66 17.16 0.54 o 1 -4 1 184.11 178.83 1.75 o 2 -4 1 222.11 226.71 3.11 o 3 -4 1 48.78 46.14 6.16 o 4 -4 1 2.34 1.68 1.58 o -5 -3 1 2.89 1.46 2.15 o -4 -3 1 23.36 21.54 2.12 o -3 -3 1 21.53 20.86 1.65 o -2 -3 1 16.21 16.21 0.69 o -1 -3 1 426.05 477.43 4.58 o 0 -3 1 4.02 7.13 0.45 o 1 -3 1 0.95 1.55 0.39 o 2 -3 1 62.97 56.65 0.96 o 4 -3 1 3.84 2.08 1.27 o -5 -2 1 4.41 6.28 1.32 o -4 -2 1 2.11 3.12 0.96 o -3 -2 1 7.87 9.43 0.94 o -2 -2 1 115.26 126.38 1.62 o -1 -2 1 202.79 214.25 3.92 o 0 -2 1 538.79 515.40 3.49 o 1 -2 1 804.53 850.83 6.05 o 2 -2 1 1493.35 1558.84 16.49 o 3 -2 1 41.88 42.64 1.69 o 4 -2 1 0.89 0.77 0.76 o 5 -2 1 0.40 0.53 1.36 o -5 -1 1 9.45 10.10 1.44 o -4 -1 1 80.27 82.47 2.45 o -3 -1 1 168.69 177.56 2.33 o -2 -1 1 416.81 428.11 4.65 o -1 -1 1 4.72 2.75 0.34 o 0 -1 1 15.55 13.36 0.49 o 1 -1 1 5837.56 5854.58 42.82 o 2 -1 1 132.85 139.62 4.68 o 3 -1 1 5.50 6.71 1.14 o 4 -1 1 3.10 2.68 1.94 o 5 -1 1 0.02 0.33 0.92 o -5 0 1 15.37 12.05 2.19 o -4 0 1 93.08 97.69 2.70 o -3 0 1 0.24 -0.32 0.51 o -2 0 1 2.01 1.44 0.72 o -1 0 1 910.66 908.49 11.44 o 0 0 1 8.39 0.02 0.23 o 1 0 1 265.65 257.12 13.02 o 2 0 1 6.25 9.19 0.99 o 3 0 1 13.82 11.62 1.28 o 4 0 1 6.52 9.21 2.29 o 5 0 1 91.72 91.07 5.67 o -5 1 1 2.65 3.06 1.33 o -4 1 1 2.39 1.61 0.83 o -3 1 1 10.32 10.28 0.65 o -2 1 1 6.78 7.90 0.46 o -1 1 1 6.39 5.87 0.37 o 0 1 1 1352.72 1300.44 12.78 o 1 1 1 327.35 338.73 3.08 o 2 1 1 55.69 60.23 1.88 o 3 1 1 25.97 24.95 4.09 o 4 1 1 104.54 108.04 5.23 o 5 1 1 38.65 39.42 4.21 o -5 2 1 3.64 4.87 1.53 o -4 2 1 2.68 2.88 1.06 o -3 2 1 5.65 7.04 1.05 o -2 2 1 14.06 13.41 0.69 o -1 2 1 465.33 459.82 4.46 o 0 2 1 2.35 0.12 0.22 o 1 2 1 147.89 163.35 2.62 o 2 2 1 26.80 27.78 0.53 o 3 2 1 62.54 64.60 1.17 o 4 2 1 0.89 3.83 1.91 o 5 2 1 2.39 0.34 0.97 o -4 3 1 10.54 10.31 1.50 o -3 3 1 32.58 32.61 1.83 o -2 3 1 67.51 71.05 1.18 o -1 3 1 284.67 281.94 2.13 o 0 3 1 631.63 669.86 4.30 o 1 3 1 19.50 19.36 0.56 o 2 3 1 28.26 27.45 0.82 o 3 3 1 0.79 0.52 0.48 o 4 3 1 69.82 66.94 2.98 o 5 3 1 0.02 -0.65 0.90 o -4 4 1 4.04 3.45 1.38 o -3 4 1 1.44 1.05 0.59 o -2 4 1 53.04 45.56 1.34 o -1 4 1 287.56 322.69 2.53 o 0 4 1 803.51 862.13 5.56 o 1 4 1 607.36 616.78 4.80 o 2 4 1 28.79 25.83 0.99 o 3 4 1 1.47 0.90 0.48 o 4 4 1 46.65 48.03 2.79 o 5 4 1 3.46 2.74 1.40 o -4 5 1 12.15 14.95 2.83 o -3 5 1 4.59 3.80 1.61 o -2 5 1 1.60 1.92 0.67 o -1 5 1 353.86 368.47 3.24 o 0 5 1 18.38 16.60 0.60 o 1 5 1 133.14 131.81 1.63 o 2 5 1 9.03 12.78 0.74 o 3 5 1 666.03 651.51 10.79 o 4 5 1 348.80 340.07 8.80 o 5 5 1 2.30 1.01 1.48 o -4 6 1 0.10 -3.08 1.54 o -3 6 1 5.79 5.25 1.26 o -2 6 1 37.37 35.17 1.61 o -1 6 1 57.79 60.62 1.23 o 0 6 1 115.70 110.75 1.51 o 1 6 1 23.66 21.99 1.17 o 2 6 1 283.80 273.43 5.76 o 3 6 1 750.60 735.83 9.14 o 4 6 1 0.52 -0.51 0.96 o -3 7 1 20.78 16.06 1.48 o -2 7 1 10.65 9.73 1.20 o -1 7 1 17.22 18.27 1.18 o 0 7 1 99.33 103.11 1.67 o 1 7 1 59.85 53.15 2.34 o 2 7 1 169.28 164.63 3.62 o 3 7 1 78.05 72.73 3.78 o 4 7 1 12.00 11.65 1.04 o -3 8 1 3.88 4.36 1.39 o -2 8 1 0.59 -0.66 0.83 o -1 8 1 96.00 92.07 2.38 o 0 8 1 32.49 31.39 1.79 o 1 8 1 204.84 195.36 3.39 o 2 8 1 109.97 106.76 3.08 o 3 8 1 0.00 0.37 0.92 o 4 8 1 0.02 0.78 1.02 o -2 9 1 13.71 15.37 1.67 o -1 9 1 1.21 1.57 0.81 o 0 9 1 48.22 44.10 1.89 o 1 9 1 9.23 8.63 1.17 o 2 9 1 29.36 29.92 1.95 o 3 9 1 2.96 3.04 1.26 o -2 10 1 4.34 4.38 1.61 o -1 10 1 3.98 3.83 1.09 o 0 10 1 3.42 3.03 4.90 o 1 10 1 57.64 61.15 2.79 o 2 10 1 12.26 12.23 1.81 o 3 10 1 4.41 6.21 1.36 o 0 11 1 0.95 0.18 1.26 o 1 11 1 20.00 28.75 2.40 o 2 11 1 5.10 9.23 1.83 o -2 -11 2 10.51 8.48 2.95 o -1 -11 2 12.27 15.02 1.84 o 0 -11 2 40.41 51.15 3.62 o -3 -10 2 2.08 2.49 1.31 o -2 -10 2 6.95 9.38 2.18 o -1 -10 2 22.69 24.11 2.01 o 0 -10 2 20.50 20.41 1.88 o 1 -10 2 29.39 33.02 2.18 o 2 -10 2 19.18 19.30 2.43 o -3 -9 2 31.02 33.13 2.83 o -2 -9 2 21.64 21.91 1.79 o -1 -9 2 76.50 70.21 2.38 o 0 -9 2 5.77 5.75 0.90 o 1 -9 2 171.42 169.82 3.73 o 2 -9 2 53.15 49.02 3.02 o -4 -8 2 17.50 18.37 1.80 o -3 -8 2 6.15 4.06 1.13 o -2 -8 2 110.07 109.35 3.72 o -1 -8 2 44.81 44.88 1.67 o 0 -8 2 565.68 569.26 6.37 o 1 -8 2 105.12 104.01 2.27 o 2 -8 2 0.00 0.20 1.39 o 3 -8 2 0.65 0.70 1.12 o -4 -7 2 1.25 1.35 0.92 o -3 -7 2 1.94 0.94 0.89 o -2 -7 2 83.89 80.38 2.58 o -1 -7 2 346.43 337.18 4.02 o 0 -7 2 67.89 65.39 1.55 o 1 -7 2 30.87 28.28 1.21 o 2 -7 2 4.82 5.46 1.25 o 3 -7 2 0.20 0.80 1.02 o -4 -6 2 0.01 -0.53 0.87 o -3 -6 2 97.14 97.99 3.11 o -2 -6 2 45.54 43.56 1.47 o -1 -6 2 5.58 4.84 0.72 o 0 -6 2 17.76 15.28 0.62 o 1 -6 2 2.04 1.94 0.51 o 2 -6 2 2.34 2.88 0.81 o 3 -6 2 147.17 143.87 3.58 o 4 -6 2 43.69 33.65 3.89 o -4 -5 2 3.91 1.79 1.51 o -3 -5 2 2.23 2.61 0.87 o -2 -5 2 0.27 0.70 0.53 o -1 -5 2 17.90 12.40 0.61 o 0 -5 2 114.19 107.21 1.30 o 1 -5 2 6.20 5.23 0.46 o 2 -5 2 43.43 44.01 1.57 o 3 -5 2 113.25 108.13 2.68 o 4 -5 2 3.79 6.00 2.04 o -5 -4 2 0.84 1.39 1.26 o -4 -4 2 1.41 3.10 1.18 o -3 -4 2 129.05 120.18 2.50 o -2 -4 2 8.21 9.57 0.90 o -1 -4 2 11.20 10.47 0.49 o 0 -4 2 233.18 273.95 2.32 o 1 -4 2 82.36 85.04 1.04 o 2 -4 2 4.56 4.00 0.66 o 3 -4 2 14.48 12.57 2.27 o 4 -4 2 0.78 0.29 1.44 o -5 -3 2 22.66 21.68 1.98 o -4 -3 2 14.13 18.61 1.69 o -3 -3 2 15.22 17.72 0.79 o -2 -3 2 45.71 52.06 1.25 o -1 -3 2 527.04 603.41 5.50 o 0 -3 2 404.00 438.16 3.67 o 1 -3 2 14.64 16.54 0.69 o 2 -3 2 157.67 176.68 1.82 o 3 -3 2 7.54 7.48 1.06 o 4 -3 2 2.96 -0.94 1.25 o -5 -2 2 1.13 2.20 1.23 o -4 -2 2 8.63 13.17 1.39 o -3 -2 2 100.80 105.76 2.79 o -2 -2 2 1390.58 1491.19 15.12 o -1 -2 2 651.01 700.56 6.13 o 0 -2 2 771.70 795.43 4.84 o 1 -2 2 408.09 395.33 3.16 o 2 -2 2 149.25 160.03 1.96 o 3 -2 2 268.26 283.11 5.96 o 4 -2 2 0.30 0.63 0.71 o 5 -2 2 0.01 3.15 1.37 o -5 -1 2 2.01 1.20 1.14 o -4 -1 2 0.30 1.06 1.15 o -3 -1 2 336.67 336.70 6.20 o -2 -1 2 8.55 6.69 0.58 o -1 -1 2 143.05 143.57 2.03 o 0 -1 2 30.17 36.71 0.76 o 1 -1 2 3541.66 3615.39 21.88 o 2 -1 2 3340.51 3417.36 33.31 o 3 -1 2 0.10 0.07 0.49 o 4 -1 2 9.68 14.23 2.35 o -5 0 2 1.29 2.92 1.26 o -4 0 2 7.09 7.25 1.97 o -3 0 2 58.14 58.98 1.77 o -2 0 2 11.02 12.15 0.53 o -1 0 2 1051.37 1001.27 8.24 o 0 0 2 84.00 66.33 1.39 o 1 0 2 7065.22 6791.64 106.03 o 2 0 2 0.03 0.69 1.00 o 3 0 2 2.75 2.26 1.53 o 4 0 2 1.01 1.03 1.65 o 5 0 2 1.97 6.87 2.28 o -5 1 2 4.06 5.83 1.50 o -4 1 2 2.74 2.04 1.13 o -3 1 2 22.78 25.20 1.43 o -2 1 2 308.97 319.31 2.71 o -1 1 2 21.14 16.28 0.77 o 0 1 2 825.94 805.88 5.61 o 1 1 2 489.91 435.71 3.12 o 2 1 2 6.08 5.28 0.75 o 3 1 2 0.50 1.08 0.71 o 4 1 2 0.45 0.39 1.56 o 5 1 2 10.51 13.06 3.07 o -5 2 2 6.17 9.75 1.90 o -4 2 2 0.05 0.10 0.99 o -3 2 2 124.01 131.06 3.34 o -2 2 2 44.91 45.38 0.89 o -1 2 2 611.47 624.44 5.85 o 0 2 2 333.37 290.89 2.22 o 1 2 2 5.52 6.46 0.59 o 2 2 2 25.91 31.53 0.56 o 3 2 2 5.89 5.38 0.52 o 4 2 2 0.07 2.03 1.75 o 5 2 2 11.04 11.58 2.86 o -4 3 2 44.18 44.10 2.47 o -3 3 2 21.55 21.56 1.64 o -2 3 2 1.28 2.74 0.45 o -1 3 2 217.46 218.91 2.00 o 0 3 2 13.08 7.23 0.40 o 1 3 2 173.74 173.55 1.89 o 2 3 2 22.32 19.13 0.61 o 3 3 2 41.18 38.30 1.45 o 4 3 2 31.46 30.42 1.64 o 5 3 2 64.50 62.33 2.87 o -4 4 2 32.72 31.87 2.42 o -3 4 2 64.49 65.99 1.82 o -2 4 2 28.59 29.46 1.50 o -1 4 2 47.58 45.43 0.88 o 0 4 2 14.64 18.60 0.58 o 1 4 2 12.40 13.04 0.51 o 2 4 2 165.35 158.54 3.03 o 3 4 2 0.17 -0.03 0.41 o 4 4 2 200.98 194.07 5.61 o 5 4 2 267.11 258.40 7.14 o -4 5 2 3.43 3.08 1.55 o -3 5 2 25.09 25.43 2.22 o -2 5 2 5.02 2.65 0.73 o -1 5 2 123.80 139.52 1.75 o 0 5 2 297.81 325.15 2.75 o 1 5 2 69.11 57.69 1.03 o 2 5 2 124.59 123.76 2.68 o 3 5 2 0.06 -0.24 0.61 o 4 5 2 208.23 195.01 6.31 o 5 5 2 2.22 1.38 1.38 o -4 6 2 3.08 4.77 1.73 o -3 6 2 3.67 3.43 1.56 o -2 6 2 29.63 32.51 1.88 o -1 6 2 19.11 22.65 0.93 o 0 6 2 4.20 3.94 0.45 o 1 6 2 113.31 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