#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204689.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_2204689_Fobs loop_ _publ_author_name 'Zhang, Ying' 'Feng, Tian-Yang' 'Li, Shu-Yi' _publ_section_title ; N-tert-Butyl-4-chloro-5-methyl-2-nitroaniline ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2501 _journal_page_last o2502 _journal_volume 60 _journal_year 2004 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.720 _cell_angle_gamma 90.000 _cell_length_a 9.3541 _cell_length_b 6.7787 _cell_length_c 9.5664 _exptl_crystal_F_000 256.00 _reflns_d_resolution_high 0.8003 _[local]_cod_data_source_file gh6007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 040922E in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 130.27 _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+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 0 854.96 568.40 8.95 o 2 0 0 2000.15 2057.25 21.94 o 3 0 0 142.59 132.66 2.07 o 4 0 0 350.68 343.74 5.38 o 5 0 0 625.76 618.91 8.76 o 6 0 0 41.05 45.35 2.28 o 7 0 0 262.47 253.06 5.52 o 8 0 0 70.49 71.16 4.52 o 9 0 0 89.24 81.63 3.75 o 10 0 0 42.30 37.56 4.26 o 11 0 0 0.25 1.40 3.18 o 1 1 0 351.94 344.72 2.73 o 2 1 0 1493.27 1544.03 12.01 o 3 1 0 497.21 508.10 4.32 o 4 1 0 89.96 96.14 1.63 o 5 1 0 100.70 112.71 1.94 o 6 1 0 300.07 288.98 3.51 o 7 1 0 154.15 147.38 2.99 o 8 1 0 60.29 61.16 2.17 o 9 1 0 4.12 1.23 1.28 o 10 1 0 10.18 8.95 1.87 o 11 1 0 29.83 32.58 5.14 o 0 2 0 16969.83 16788.16 177.53 o 1 2 0 120.20 131.22 1.81 o 2 2 0 128.88 127.06 1.57 o 3 2 0 78.21 78.43 1.38 o 4 2 0 334.82 325.51 5.19 o 5 2 0 96.40 107.03 1.99 o 6 2 0 59.20 61.06 2.07 o 7 2 0 106.80 102.25 2.28 o 8 2 0 14.25 11.82 1.78 o 9 2 0 70.93 73.92 2.87 o 10 2 0 12.65 8.34 1.99 o 11 2 0 2.18 3.53 3.38 o 1 3 0 10.88 11.80 1.62 o 2 3 0 152.34 149.59 1.90 o 3 3 0 94.00 93.61 1.59 o 4 3 0 9.78 12.83 0.85 o 5 3 0 59.15 58.53 1.76 o 6 3 0 224.41 224.51 3.60 o 7 3 0 31.27 27.42 3.28 o 8 3 0 50.30 49.60 3.76 o 9 3 0 1.13 1.23 2.71 o 10 3 0 8.17 4.89 3.35 o 0 4 0 4355.98 4303.08 47.70 o 1 4 0 110.59 115.05 2.26 o 2 4 0 98.90 95.13 2.07 o 3 4 0 0.26 0.00 0.79 o 4 4 0 67.90 70.16 2.84 o 5 4 0 82.38 78.49 2.60 o 6 4 0 31.35 37.48 2.23 o 7 4 0 101.43 96.24 3.12 o 8 4 0 19.58 21.78 7.04 o 9 4 0 30.03 33.70 4.71 o 10 4 0 8.48 9.05 2.87 o 1 5 0 28.57 29.76 1.63 o 2 5 0 129.56 126.22 2.68 o 3 5 0 43.82 44.75 3.36 o 4 5 0 8.93 7.85 1.57 o 5 5 0 15.21 15.81 1.77 o 6 5 0 17.70 17.56 2.51 o 7 5 0 29.64 35.88 3.39 o 8 5 0 14.45 16.60 4.05 o 9 5 0 0.38 1.74 2.65 o 0 6 0 1066.34 990.65 20.47 o 1 6 0 48.49 46.98 2.02 o 2 6 0 24.59 25.26 1.72 o 3 6 0 4.41 4.00 1.19 o 4 6 0 10.79 10.22 2.18 o 5 6 0 41.67 47.99 5.58 o 6 6 0 10.39 8.45 2.55 o 7 6 0 54.51 57.10 4.40 o 8 6 0 18.55 16.29 3.15 o 1 7 0 0.56 1.17 1.34 o 2 7 0 8.50 10.84 2.06 o 3 7 0 1.16 0.85 1.61 o 4 7 0 1.21 0.51 2.08 o 5 7 0 6.07 2.38 2.49 o 6 7 0 7.20 6.89 2.80 o 0 8 0 165.59 152.20 7.07 o 1 8 0 14.55 10.93 2.17 o 2 8 0 0.01 1.14 3.10 o 3 8 0 0.10 2.78 2.71 o -11 0 1 35.31 44.51 4.99 o -10 0 1 2.46 2.60 2.64 o -9 0 1 74.69 79.35 4.62 o -8 0 1 65.90 70.54 4.26 o -7 0 1 523.25 517.18 11.72 o -6 0 1 410.16 404.61 7.45 o -5 0 1 11.47 14.62 1.53 o -4 0 1 707.55 780.17 13.83 o -3 0 1 841.74 870.52 14.53 o -2 0 1 464.99 485.01 8.49 o -1 0 1 1851.51 1809.97 26.75 o 1 0 1 1.41 1.87 0.37 o 2 0 1 515.51 518.12 8.40 o 3 0 1 129.65 135.92 2.31 o 4 0 1 8.79 5.44 0.72 o 5 0 1 171.75 172.14 3.01 o 6 0 1 201.42 198.47 3.38 o 7 0 1 67.47 68.20 2.95 o 8 0 1 6.05 1.32 1.61 o 9 0 1 19.95 25.89 2.93 o 10 0 1 55.63 57.06 3.71 o 11 0 1 27.69 29.34 5.31 o -11 1 1 0.78 0.55 2.17 o -10 1 1 0.24 -1.61 2.19 o -9 1 1 37.79 40.74 2.83 o -8 1 1 424.21 427.32 12.35 o -7 1 1 373.01 359.96 5.54 o -6 1 1 138.94 140.38 3.03 o -5 1 1 18.78 16.35 1.20 o -4 1 1 36.89 30.70 1.11 o -3 1 1 144.26 135.67 1.90 o -2 1 1 659.99 617.43 6.23 o -1 1 1 1358.14 1385.16 10.77 o 0 1 1 51.25 38.56 0.78 o 1 1 1 180.15 181.74 1.91 o 2 1 1 97.63 92.25 1.60 o 3 1 1 32.34 33.63 0.91 o 4 1 1 2218.03 2484.36 17.44 o 5 1 1 23.81 20.93 1.05 o 6 1 1 280.34 285.82 3.50 o 7 1 1 31.41 25.92 1.40 o 8 1 1 43.61 45.69 1.98 o 9 1 1 55.12 59.03 3.04 o 10 1 1 6.62 3.55 1.92 o 11 1 1 25.53 33.27 3.66 o -11 2 1 33.41 33.10 4.67 o -10 2 1 0.82 -0.30 2.98 o -9 2 1 38.44 37.21 2.99 o -8 2 1 111.03 116.20 3.90 o -7 2 1 676.82 684.92 11.64 o -6 2 1 283.17 271.15 3.88 o -5 2 1 147.34 137.12 2.08 o -4 2 1 124.74 125.74 1.86 o -3 2 1 33.92 30.87 1.05 o -2 2 1 1855.18 1878.31 14.88 o -1 2 1 1087.40 1142.34 12.30 o 0 2 1 5889.84 6082.13 52.99 o 1 2 1 370.81 389.49 3.83 o 2 2 1 29.00 30.23 1.59 o 3 2 1 121.29 117.49 2.47 o 4 2 1 5.79 5.31 0.71 o 5 2 1 0.44 0.30 0.63 o 6 2 1 68.44 74.94 1.85 o 7 2 1 16.70 17.24 1.33 o 8 2 1 43.54 42.05 1.81 o 9 2 1 21.91 25.08 2.34 o 10 2 1 63.92 67.15 3.90 o -10 3 1 0.01 -1.28 2.82 o -9 3 1 37.78 44.54 3.23 o -8 3 1 192.30 192.45 4.70 o -7 3 1 275.47 264.43 4.89 o -6 3 1 10.00 10.38 1.43 o -5 3 1 19.44 19.37 1.55 o -4 3 1 182.47 183.29 3.14 o -3 3 1 95.18 83.39 1.79 o -2 3 1 458.67 485.34 5.84 o -1 3 1 46.30 53.38 1.37 o 0 3 1 21.06 18.58 0.94 o 1 3 1 66.21 61.35 1.43 o 2 3 1 167.42 179.41 1.99 o 3 3 1 8.57 5.69 0.78 o 4 3 1 567.09 589.82 5.51 o 5 3 1 35.97 35.25 1.41 o 6 3 1 75.75 75.61 2.00 o 7 3 1 54.44 54.99 1.86 o 8 3 1 20.73 23.51 2.22 o 9 3 1 15.45 13.22 2.45 o 10 3 1 10.87 4.63 3.53 o -10 4 1 0.00 -2.72 2.89 o -9 4 1 23.25 27.71 4.69 o -8 4 1 55.09 53.04 3.52 o -7 4 1 280.16 276.20 6.61 o -6 4 1 102.53 97.18 2.98 o -5 4 1 25.76 25.72 1.81 o -4 4 1 56.83 54.26 1.80 o -3 4 1 26.45 26.03 1.36 o -2 4 1 201.02 194.86 3.06 o -1 4 1 303.70 314.04 4.01 o 0 4 1 905.89 959.03 11.10 o 1 4 1 16.17 17.93 1.57 o 2 4 1 49.57 47.35 1.29 o 3 4 1 14.49 16.38 2.17 o 4 4 1 4.36 3.11 1.08 o 5 4 1 2.65 1.12 1.19 o 6 4 1 40.20 38.61 3.16 o 7 4 1 7.18 9.86 2.70 o 8 4 1 15.86 19.32 2.79 o 9 4 1 8.96 11.89 5.08 o -9 5 1 0.79 4.38 2.67 o -8 5 1 107.34 110.05 6.27 o -7 5 1 70.22 69.98 3.01 o -6 5 1 24.69 27.33 2.28 o -5 5 1 3.85 1.55 1.35 o -4 5 1 0.55 -0.87 1.44 o -3 5 1 3.36 2.44 0.99 o -2 5 1 31.17 33.36 2.06 o -1 5 1 199.23 189.75 3.99 o 0 5 1 0.71 -0.56 0.85 o 1 5 1 9.79 9.09 1.08 o 2 5 1 0.00 -0.86 0.86 o 3 5 1 0.03 -0.69 1.29 o 4 5 1 301.13 301.28 5.66 o 5 5 1 1.10 1.37 1.79 o 6 5 1 51.47 55.39 3.39 o 7 5 1 2.31 -0.41 2.05 o 8 5 1 4.68 4.86 2.49 o -8 6 1 21.02 16.51 3.84 o -7 6 1 90.41 92.57 4.51 o -6 6 1 12.78 16.01 3.75 o -5 6 1 3.46 0.80 1.55 o -4 6 1 14.30 11.48 1.74 o -3 6 1 13.63 15.25 2.57 o -2 6 1 8.44 6.96 1.29 o -1 6 1 91.19 89.61 2.59 o 0 6 1 149.09 144.47 4.72 o 1 6 1 2.37 0.73 1.11 o 2 6 1 19.85 23.66 2.00 o 3 6 1 0.77 0.72 2.94 o 4 6 1 1.39 0.96 1.89 o 5 6 1 2.73 4.02 2.14 o 6 6 1 16.25 16.90 2.86 o 7 6 1 0.17 -0.62 2.45 o -6 7 1 0.04 -1.54 2.53 o -5 7 1 1.09 0.90 2.46 o -4 7 1 1.00 -0.10 1.72 o -3 7 1 0.25 0.73 1.64 o -2 7 1 10.95 12.77 1.93 o -1 7 1 22.02 21.81 1.90 o 0 7 1 0.46 0.89 1.34 o 1 7 1 0.10 -1.37 1.46 o 2 7 1 4.78 4.90 3.52 o 3 7 1 0.67 1.31 2.22 o 4 7 1 44.54 50.20 4.12 o 5 7 1 0.71 3.83 2.62 o 6 7 1 6.47 5.41 2.94 o -3 8 1 0.02 -1.92 1.92 o -2 8 1 4.50 6.58 2.15 o -1 8 1 32.73 29.28 2.39 o 0 8 1 73.29 66.52 5.19 o 1 8 1 10.66 10.42 3.51 o 2 8 1 0.54 2.38 3.09 o 3 8 1 7.35 9.06 3.06 o -11 0 2 23.31 24.57 4.28 o -10 0 2 9.14 11.89 3.15 o -9 0 2 3.17 5.21 2.37 o -8 0 2 130.80 122.74 5.65 o -7 0 2 161.10 156.14 5.85 o -6 0 2 51.18 44.09 3.09 o -5 0 2 0.44 -0.78 1.10 o -4 0 2 1378.19 1481.08 24.03 o -3 0 2 341.84 341.67 7.20 o -2 0 2 1184.41 1235.11 19.31 o -1 0 2 506.12 476.15 7.98 o 0 0 2 213.10 216.31 2.99 o 1 0 2 947.69 899.72 10.18 o 2 0 2 9.25 10.28 1.15 o 3 0 2 772.95 794.80 11.82 o 4 0 2 25.13 21.56 1.15 o 5 0 2 0.02 -0.68 0.68 o 6 0 2 56.15 64.65 2.66 o 7 0 2 271.34 268.08 5.79 o 8 0 2 44.81 50.34 2.92 o 9 0 2 0.07 0.49 2.37 o 10 0 2 57.72 65.16 6.07 o -11 1 2 0.18 0.91 2.28 o -10 1 2 2.14 3.92 2.06 o -9 1 2 40.86 43.23 2.81 o -8 1 2 386.86 372.29 7.19 o -7 1 2 41.69 40.05 2.39 o -6 1 2 17.79 15.84 1.70 o -5 1 2 382.80 398.98 6.43 o -4 1 2 31.05 54.65 3.46 o -3 1 2 120.05 135.76 2.32 o -2 1 2 1288.80 1320.25 16.25 o -1 1 2 8.06 9.49 0.63 o 0 1 2 1719.52 1736.56 15.55 o 1 1 2 838.17 864.64 8.43 o 2 1 2 505.30 530.47 4.63 o 3 1 2 443.63 495.37 4.58 o 4 1 2 1189.86 1320.58 10.01 o 5 1 2 136.09 131.58 3.02 o 6 1 2 74.74 67.12 1.69 o 7 1 2 9.15 8.61 1.65 o 8 1 2 11.34 10.06 1.39 o 9 1 2 44.91 38.25 2.55 o 10 1 2 45.97 47.64 3.07 o -11 2 2 16.21 21.99 2.98 o -10 2 2 25.11 26.04 4.41 o -9 2 2 0.58 -1.73 1.73 o -8 2 2 62.65 62.12 3.10 o -7 2 2 28.31 34.86 3.91 o -6 2 2 62.14 63.35 2.12 o -5 2 2 70.05 63.12 1.90 o -4 2 2 309.07 321.09 3.86 o -3 2 2 664.40 699.34 9.17 o -2 2 2 8.12 4.95 0.69 o -1 2 2 24.70 28.98 0.90 o 0 2 2 195.75 186.39 2.17 o 1 2 2 6.89 7.48 0.60 o 2 2 2 81.29 77.18 1.29 o 3 2 2 95.50 103.02 1.71 o 4 2 2 67.70 56.12 1.37 o 5 2 2 39.21 35.36 2.35 o 6 2 2 132.91 131.27 2.42 o 7 2 2 217.13 215.95 3.88 o 8 2 2 3.99 -1.01 1.42 o 9 2 2 4.19 2.37 1.76 o 10 2 2 31.88 40.98 5.68 o -10 3 2 2.29 0.12 2.08 o -9 3 2 4.90 4.55 2.03 o -8 3 2 332.45 321.89 9.86 o -7 3 2 12.10 15.49 1.97 o -6 3 2 61.49 58.68 2.28 o -5 3 2 139.40 138.36 2.63 o -4 3 2 81.45 86.65 1.99 o -3 3 2 294.27 304.46 3.85 o -2 3 2 650.25 702.48 6.75 o -1 3 2 259.27 271.45 3.36 o 0 3 2 304.94 315.50 3.10 o 1 3 2 95.21 84.41 1.44 o 2 3 2 398.66 398.63 4.05 o 3 3 2 132.90 135.30 2.07 o 4 3 2 810.35 846.94 7.29 o 5 3 2 30.27 28.21 2.33 o 6 3 2 27.59 27.06 1.75 o 7 3 2 27.93 26.94 2.15 o 8 3 2 12.61 12.17 1.66 o 9 3 2 43.62 45.35 3.05 o 10 3 2 16.18 15.94 3.01 o -10 4 2 9.04 4.12 2.60 o -9 4 2 0.01 1.89 3.99 o -8 4 2 32.88 40.72 4.18 o -7 4 2 31.70 37.27 2.61 o -6 4 2 12.58 12.70 1.90 o -5 4 2 5.91 5.29 1.34 o -4 4 2 148.60 147.19 2.84 o -3 4 2 178.33 187.49 5.09 o -2 4 2 69.77 71.63 1.88 o -1 4 2 4.05 5.16 0.86 o 0 4 2 1.70 0.70 0.71 o 1 4 2 15.41 15.35 0.92 o 2 4 2 27.67 28.06 1.02 o 3 4 2 132.06 122.28 2.13 o 4 4 2 10.55 8.91 1.24 o 5 4 2 2.03 2.53 1.46 o 6 4 2 29.72 29.15 2.23 o 7 4 2 80.19 78.91 3.18 o 8 4 2 3.28 0.53 2.37 o 9 4 2 1.69 -1.55 2.39 o -9 5 2 3.31 1.83 2.44 o -8 5 2 88.04 87.16 3.40 o -7 5 2 10.36 9.89 1.81 o -6 5 2 0.00 -0.94 1.37 o -5 5 2 64.75 61.15 2.58 o -4 5 2 0.01 -0.95 1.28 o -3 5 2 14.01 14.02 1.36 o -2 5 2 85.19 86.14 2.29 o -1 5 2 0.02 0.29 0.93 o 0 5 2 154.14 151.77 2.94 o 1 5 2 71.88 73.27 2.07 o 2 5 2 4.19 4.29 1.56 o 3 5 2 60.55 60.12 3.08 o 4 5 2 118.10 119.45 6.49 o 5 5 2 33.34 34.35 3.16 o 6 5 2 19.47 19.87 5.69 o 7 5 2 0.19 -0.04 2.09 o 8 5 2 1.26 3.96 2.50 o -8 6 2 17.93 23.85 3.37 o -7 6 2 19.01 19.94 2.43 o -6 6 2 2.66 3.91 1.84 o -5 6 2 1.21 2.91 1.69 o -4 6 2 57.49 51.36 2.58 o -3 6 2 22.43 24.09 1.80 o -2 6 2 24.89 26.52 2.36 o -1 6 2 0.05 -1.10 1.10 o 0 6 2 6.39 6.29 1.24 o 1 6 2 21.08 17.32 2.01 o 2 6 2 1.24 -2.24 2.37 o 3 6 2 70.35 70.93 3.69 o 4 6 2 0.17 0.58 1.88 o 5 6 2 0.39 -0.85 2.27 o 6 6 2 1.81 2.46 2.51 o 7 6 2 19.76 21.49 3.47 o -6 7 2 1.33 -0.09 2.14 o -5 7 2 7.85 4.37 2.54 o -4 7 2 3.96 4.36 1.96 o -3 7 2 16.31 18.80 2.20 o -2 7 2 14.74 13.66 1.80 o -1 7 2 8.89 7.82 1.55 o 0 7 2 13.02 14.04 2.15 o 1 7 2 5.62 6.08 2.31 o 2 7 2 3.31 3.31 2.37 o 3 7 2 17.82 20.68 3.20 o 4 7 2 38.76 37.03 3.98 o 5 7 2 1.55 7.92 2.96 o -3 8 2 9.58 5.07 1.99 o -2 8 2 0.32 -0.14 2.65 o -1 8 2 0.65 -2.13 2.13 o 0 8 2 0.08 -1.23 2.65 o 1 8 2 0.84 -0.86 3.47 o 2 8 2 0.08 -2.67 2.67 o -11 0 3 27.27 32.59 4.75 o -10 0 3 1.10 0.51 2.52 o -9 0 3 30.72 39.83 4.31 o -8 0 3 18.82 21.68 3.50 o -7 0 3 8.70 7.63 2.50 o -6 0 3 1.38 0.59 1.57 o -5 0 3 72.70 58.58 3.42 o -4 0 3 1300.40 1365.50 22.69 o -3 0 3 432.98 431.25 8.76 o -2 0 3 16.33 18.55 1.62 o -1 0 3 398.90 429.74 5.84 o 0 0 3 2143.81 2161.69 23.43 o 1 0 3 156.56 169.75 3.13 o 2 0 3 150.77 146.92 2.32 o 3 0 3 204.62 213.38 3.09 o 4 0 3 619.66 612.18 10.08 o 5 0 3 434.69 426.65 5.49 o 6 0 3 2.87 0.49 1.25 o 7 0 3 291.07 263.56 10.93 o 8 0 3 12.58 11.92 3.23 o 9 0 3 42.32 49.41 5.61 o 10 0 3 9.11 3.62 4.06 o -11 1 3 15.70 13.92 2.61 o -10 1 3 1.73 -0.44 1.91 o -9 1 3 0.62 -1.67 4.43 o -8 1 3 0.36 -1.32 1.32 o -7 1 3 95.40 92.11 3.34 o -6 1 3 104.46 103.01 3.30 o -5 1 3 2.08 0.27 0.91 o -4 1 3 690.39 707.78 7.86 o -3 1 3 391.47 396.60 4.89 o -2 1 3 1609.57 1620.82 20.49 o -1 1 3 1140.07 1119.40 14.94 o 0 1 3 2.47 1.38 0.37 o 1 1 3 146.12 146.90 2.10 o 2 1 3 843.71 871.15 6.15 o 3 1 3 220.32 224.98 2.27 o 4 1 3 148.65 177.05 2.06 o 5 1 3 0.42 -0.45 0.77 o 6 1 3 32.97 31.34 1.39 o 7 1 3 3.33 3.64 1.32 o 8 1 3 59.65 51.73 2.69 o 9 1 3 6.79 2.90 2.49 o 10 1 3 39.46 39.86 4.21 o -11 2 3 27.01 40.80 3.78 o -10 2 3 0.67 2.37 2.13 o -9 2 3 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