#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:14:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180987 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/67/2206741.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_2206741_Fobs loop_ _publ_author_name 'Watkin, David J.' 'Motherwell, W. D. S.' 'Cooper, Richard I.' 'Pantos, Stefan' 'Steadman, Oliver I.' _publ_section_title ; 2-Acetamido-4-nitrotoluene ; _journal_coeditor_code LH6479 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2778 _journal_page_last o2780 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _audit_creation_date 05-07-14 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 107.2307(9) _cell_angle_gamma 90 _cell_length_a 8.2167(2) _cell_length_b 13.6406(3) _cell_length_c 8.7203(2) _cod_data_source_file lh6479Isup2.hkl _cod_data_source_block I loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_calc _refln_F_squared_sigma _refln_observed_status 3 0 0 2103.90 2144.71 36.60 o 4 0 0 3045.70 3071.60 50.00 o 5 0 0 175.60 182.56 3.60 o 6 0 0 48.80 41.01 1.80 o 7 0 0 6.20 6.11 1.40 o 8 0 0 360.20 339.43 11.00 o 9 0 0 17.80 13.47 3.50 o 10 0 0 4.70 0.50 4.30 o 2 1 0 5698.80 6543.30 114.55 o 3 1 0 334.75 367.87 7.10 o 4 1 0 1311.90 1366.13 25.64 o 5 1 0 214.95 184.48 4.50 o 6 1 0 803.10 829.63 15.43 o 7 1 0 172.15 165.02 4.46 o 8 1 0 299.40 285.02 9.78 o 9 1 0 1.15 1.05 5.60 o 10 1 0 62.40 71.91 7.66 o 2 2 0 6292.75 6879.70 125.04 o 3 2 0 26.40 33.68 0.91 o 4 2 0 2473.90 2606.37 46.68 o 5 2 0 51.10 50.65 1.71 o 6 2 0 69.75 77.75 2.25 o 7 2 0 54.75 67.73 2.26 o 8 2 0 21.90 27.99 2.12 o 9 2 0 53.65 65.72 5.38 o 10 2 0 32.80 38.36 7.07 o 1 3 0 192.50 246.39 5.89 o 2 3 0 7.75 3.58 0.55 o 3 3 0 3.75 1.78 0.65 o 4 3 0 4208.80 4027.79 74.33 o 5 3 0 680.80 637.96 13.21 o 6 3 0 141.90 140.64 3.52 o 7 3 0 -0.45 0.07 2.00 o 8 3 0 166.40 168.16 6.07 o 9 3 0 162.90 157.16 8.80 o 0 4 0 53.35 52.69 2.55 o 1 4 0 908.60 944.56 29.54 o 2 4 0 74.95 73.20 1.95 o 3 4 0 352.90 400.51 7.07 o 4 4 0 129.20 110.86 2.95 o 5 4 0 1.20 0.02 1.13 o 6 4 0 6.45 9.40 1.37 o 7 4 0 219.65 229.56 6.33 o 8 4 0 547.85 511.32 17.45 o 9 4 0 543.05 528.14 25.22 o 1 5 0 508.70 511.15 19.45 o 2 5 0 379.80 375.54 8.67 o 3 5 0 172.50 162.07 4.10 o 4 5 0 117.20 101.98 3.06 o 5 5 0 2.15 2.74 1.05 o 6 5 0 447.70 435.38 9.47 o 7 5 0 0.15 0.00 1.01 o 8 5 0 268.80 256.79 8.91 o 9 5 0 16.95 16.43 3.91 o 0 6 0 6134.50 6211.20 223.00 o 1 6 0 258.05 228.69 6.90 o 2 6 0 909.95 850.51 20.34 o 3 6 0 693.25 647.24 14.46 o 4 6 0 1464.70 1364.40 30.62 o 5 6 0 171.60 170.90 4.20 o 6 6 0 1201.85 1133.06 25.27 o 7 6 0 177.65 182.83 6.12 o 8 6 0 269.40 261.46 11.65 o 9 6 0 11.05 6.91 4.77 o 1 7 0 7865.55 7739.28 259.83 o 2 7 0 275.40 313.30 7.16 o 3 7 0 937.55 981.89 22.95 o 4 7 0 745.80 673.66 15.81 o 5 7 0 136.80 129.92 4.20 o 6 7 0 4.00 5.35 1.33 o 7 7 0 201.65 200.51 5.97 o 8 7 0 1.05 0.67 2.16 o 9 7 0 2.20 0.07 4.60 o 0 8 0 793.00 843.13 27.40 o 1 8 0 131.50 95.48 3.60 o 2 8 0 39.95 44.41 1.90 o 3 8 0 76.20 87.58 2.83 o 4 8 0 4.25 3.40 1.57 o 5 8 0 4.00 1.67 1.06 o 6 8 0 627.05 628.53 15.59 o 7 8 0 8.20 8.08 1.88 o 8 8 0 68.55 76.75 4.78 o 9 8 0 -1.60 0.00 3.40 o 1 9 0 239.50 218.92 7.80 o 2 9 0 517.15 541.81 16.26 o 3 9 0 13.40 16.51 2.04 o 4 9 0 622.95 626.06 17.26 o 5 9 0 382.00 405.74 10.64 o 6 9 0 284.20 259.10 9.53 o 7 9 0 103.10 104.06 4.21 o 8 9 0 5.00 1.63 2.20 o 0 10 0 152.70 150.49 5.00 o 1 10 0 10.00 13.67 1.10 o 2 10 0 347.55 341.91 11.26 o 3 10 0 1765.95 1720.02 42.19 o 4 10 0 2.50 0.02 2.20 o 5 10 0 938.00 870.59 30.41 o 6 10 0 9.85 10.52 2.15 o 7 10 0 3.70 0.99 3.30 o 8 10 0 152.85 142.78 13.80 o 1 11 0 16.10 10.00 1.00 o 2 11 0 140.40 164.23 5.60 o 3 11 0 255.40 246.51 7.32 o 4 11 0 80.45 72.67 3.58 o 5 11 0 26.60 32.15 2.91 o 6 11 0 113.30 111.62 5.49 o 7 11 0 9.75 2.56 5.48 o 0 12 0 183.70 167.94 5.90 o 1 12 0 5.10 1.36 1.00 o 2 12 0 371.00 428.30 6.90 o 3 12 0 133.05 133.85 4.79 o 4 12 0 52.55 53.57 3.45 o 5 12 0 26.55 22.62 2.82 o 6 12 0 79.15 83.69 6.81 o 7 12 0 0.00 4.47 6.73 o 1 13 0 612.00 671.74 14.70 o 2 13 0 199.40 221.67 4.40 o 3 13 0 205.60 197.88 7.39 o 4 13 0 541.20 504.90 17.91 o 5 13 0 228.30 207.08 11.90 o 6 13 0 25.40 21.87 6.25 o 0 14 0 7.60 6.97 1.51 o 1 14 0 46.70 55.69 1.80 o 2 14 0 3.75 0.38 3.00 o 3 14 0 92.55 101.93 5.73 o 4 14 0 201.70 198.24 11.48 o 5 14 0 36.40 33.83 5.13 o 6 14 0 27.10 27.37 5.45 o 1 15 0 175.90 173.20 4.90 o 2 15 0 68.35 77.28 5.73 o 3 15 0 91.65 100.20 6.57 o 4 15 0 1.85 2.61 5.35 o 5 15 0 3.30 12.82 5.28 o 0 16 0 1.40 2.78 1.80 o 1 16 0 24.30 26.15 2.80 o 2 16 0 141.00 131.54 9.62 o 3 16 0 36.85 44.60 5.41 o 4 16 0 7.35 7.39 4.90 o 1 17 0 53.50 51.41 5.30 o 2 17 0 221.25 189.38 14.31 o -10 1 1 2.85 6.49 5.33 o -9 1 1 14.45 13.04 2.40 o -8 1 1 246.65 232.29 6.70 o -7 1 1 516.35 508.60 10.89 o -6 1 1 236.20 259.11 5.20 o -5 1 1 1293.25 1250.63 25.29 o -4 1 1 3016.05 2929.82 57.07 o -3 1 1 562.30 610.81 10.80 o -2 1 1 236.75 216.26 4.51 o 2 1 1 2109.10 2120.97 42.37 o 3 1 1 330.45 325.89 6.55 o 4 1 1 161.25 141.56 3.87 o 5 1 1 511.80 486.25 11.44 o 6 1 1 416.60 406.31 10.27 o 7 1 1 -0.90 0.56 2.13 o 8 1 1 182.45 180.89 8.36 o 9 1 1 2.95 3.29 3.86 o -10 2 1 -2.95 0.11 4.69 o -9 2 1 509.40 495.54 17.50 o -8 2 1 42.50 44.02 2.25 o -7 2 1 287.15 281.33 6.70 o -6 2 1 37.40 42.92 1.78 o -5 2 1 1227.50 1186.92 25.45 o -4 2 1 893.95 825.01 18.53 o -3 2 1 453.85 458.24 9.40 o -2 2 1 2148.65 2466.68 41.42 o 2 2 1 3048.90 3243.29 70.66 o 3 2 1 6570.90 7080.30 133.76 o 4 2 1 434.45 472.89 8.71 o 5 2 1 1820.05 1722.12 36.92 o 6 2 1 77.20 71.21 2.80 o 7 2 1 42.60 51.11 2.65 o 8 2 1 -2.70 0.12 1.95 o 9 2 1 31.85 29.81 4.98 o -10 3 1 16.30 15.79 5.12 o -9 3 1 216.85 209.14 8.08 o -8 3 1 1237.90 1186.38 34.41 o -7 3 1 29.75 28.65 1.87 o -6 3 1 169.00 167.04 4.03 o -5 3 1 106.90 98.43 3.02 o -4 3 1 9.20 8.00 0.81 o -3 3 1 93.00 105.03 2.20 o -2 3 1 1544.30 1565.90 29.26 o -1 3 1 2681.30 2930.78 60.39 o 0 3 1 3986.30 4468.12 164.12 o 2 3 1 252.25 257.06 5.43 o 3 3 1 669.50 668.81 16.02 o 4 3 1 1357.95 1288.71 27.30 o 5 3 1 249.70 245.05 5.31 o 6 3 1 233.85 216.45 6.55 o 7 3 1 108.75 105.55 4.57 o 8 3 1 46.45 49.90 3.21 o 9 3 1 1183.55 1084.94 64.42 o -10 4 1 8.00 2.15 5.83 o -9 4 1 228.30 256.37 11.08 o -8 4 1 -2.40 0.50 1.53 o -7 4 1 8.50 11.15 1.50 o -6 4 1 53.00 56.77 1.91 o -5 4 1 285.10 302.31 6.07 o -4 4 1 56.95 53.38 1.50 o -3 4 1 1540.60 1568.91 28.76 o -2 4 1 11.85 2.55 1.20 o -1 4 1 2314.75 2586.16 64.00 o 0 4 1 585.10 551.65 19.03 o 1 4 1 1918.35 2043.75 47.97 o 2 4 1 3365.25 3487.72 74.20 o 3 4 1 1988.25 2064.01 41.75 o 4 4 1 112.35 110.37 2.90 o 5 4 1 457.15 455.93 9.42 o 6 4 1 34.85 36.69 2.06 o 7 4 1 29.50 32.74 2.35 o 8 4 1 280.20 289.23 10.70 o 9 4 1 -1.35 0.11 3.49 o -10 5 1 88.60 97.08 6.20 o -9 5 1 45.50 49.58 4.35 o -8 5 1 181.10 173.28 7.28 o -7 5 1 105.05 107.79 3.42 o -6 5 1 153.20 140.01 3.90 o -5 5 1 383.50 370.35 7.31 o -4 5 1 1084.80 1010.48 20.99 o -3 5 1 1425.70 1220.05 29.76 o -2 5 1 16.80 17.44 0.86 o -1 5 1 128.50 100.01 5.78 o 0 5 1 4390.55 4640.42 138.24 o 1 5 1 549.85 569.88 17.27 o 2 5 1 2807.40 2732.14 57.49 o 3 5 1 56.35 49.51 1.66 o 4 5 1 11.35 13.71 1.10 o 5 5 1 574.05 511.72 12.19 o 6 5 1 338.75 336.63 9.15 o 7 5 1 197.20 187.71 6.55 o 8 5 1 35.90 38.19 3.95 o 9 5 1 95.00 107.81 7.61 o -9 6 1 10.35 13.02 2.67 o -8 6 1 38.80 53.21 3.23 o -7 6 1 122.75 114.63 4.55 o -6 6 1 35.75 33.86 1.65 o -5 6 1 138.35 134.27 3.06 o -4 6 1 1282.20 1213.05 27.86 o -3 6 1 1.45 1.20 1.42 o -2 6 1 570.05 614.79 13.01 o -1 6 1 286.50 264.47 12.30 o 0 6 1 23.95 24.85 1.77 o 1 6 1 148.85 110.28 5.15 o 2 6 1 1.80 0.01 2.66 o 3 6 1 46.70 54.61 1.56 o 4 6 1 127.15 110.48 3.20 o 5 6 1 1356.60 1308.91 29.41 o 6 6 1 105.00 100.73 3.65 o 7 6 1 1.10 0.35 1.13 o 8 6 1 90.45 94.14 7.37 o 9 6 1 28.00 36.42 4.20 o -9 7 1 22.20 25.88 4.30 o -8 7 1 102.00 108.18 5.16 o -7 7 1 206.40 195.25 7.04 o -6 7 1 13.20 13.24 1.41 o -5 7 1 2045.45 2038.52 52.79 o -4 7 1 421.20 441.14 10.86 o -3 7 1 606.40 644.28 14.29 o -2 7 1 -0.30 4.47 1.45 o -1 7 1 213.10 227.72 9.60 o 0 7 1 458.35 439.81 15.72 o 1 7 1 453.60 446.58 14.53 o 2 7 1 15.30 11.91 1.70 o 3 7 1 0.75 0.65 0.77 o 4 7 1 447.00 454.97 9.33 o 5 7 1 60.40 77.07 2.50 o 6 7 1 1432.05 1321.73 35.86 o 7 7 1 35.85 30.97 2.60 o 8 7 1 52.75 58.55 5.14 o 9 7 1 1.50 0.14 2.90 o -9 8 1 19.50 19.81 3.50 o -8 8 1 4.80 9.02 2.22 o -7 8 1 906.55 818.79 28.06 o -6 8 1 328.95 311.81 8.46 o -5 8 1 4288.45 4200.67 118.31 o -4 8 1 53.55 50.36 2.76 o -3 8 1 1222.45 1234.92 26.64 o -2 8 1 67.65 62.80 2.85 o -1 8 1 780.80 710.52 17.10 o 0 8 1 13.05 4.66 1.64 o 1 8 1 446.25 373.60 10.87 o 2 8 1 781.95 725.26 21.89 o 3 8 1 109.45 101.96 4.15 o 4 8 1 156.15 149.55 4.85 o 5 8 1 5.95 5.10 1.40 o 6 8 1 1083.85 1022.35 31.78 o 7 8 1 130.30 143.03 5.40 o 8 8 1 89.10 75.92 5.00 o -9 9 1 -0.70 5.46 5.19 o -8 9 1 21.80 24.36 3.07 o -7 9 1 55.60 55.43 3.29 o -6 9 1 333.05 336.21 10.30 o -5 9 1 195.80 204.95 5.93 o -4 9 1 55.75 65.35 2.51 o -3 9 1 4.00 8.52 1.49 o -2 9 1 192.90 191.69 4.10 o -1 9 1 66.70 87.01 2.20 o 0 9 1 0.10 1.03 0.91 o 1 9 1 427.45 425.58 10.18 o 2 9 1 124.20 112.45 5.85 o 3 9 1 136.75 143.09 5.15 o 4 9 1 72.25 84.31 3.35 o 5 9 1 30.40 24.10 2.65 o 6 9 1 110.70 114.52 4.25 o 7 9 1 7.75 7.67 2.25 o 8 9 1 99.90 96.70 8.79 o -8 10 1 7.00 8.14 2.70 o -7 10 1 23.95 22.92 2.94 o -6 10 1 8.85 7.68 2.04 o -5 10 1 202.15 206.52 6.61 o -4 10 1 1.85 0.05 1.90 o -3 10 1 2196.10 2119.32 50.29 o -2 10 1 23.70 33.30 1.40 o -1 10 1 271.50 215.25 7.00 o 0 10 1 561.40 465.06 14.30 o 1 10 1 93.45 87.11 2.65 o 2 10 1 232.85 203.37 8.58 o 3 10 1 317.90 320.02 10.14 o 4 10 1 611.70 595.09 21.07 o 5 10 1 60.70 56.28 3.54 o 6 10 1 1.75 0.22 3.18 o 7 10 1 3.00 3.67 5.39 o 8 10 1 38.30 26.00 9.70 o -8 11 1 -6.90 0.64 5.55 o -7 11 1 0.50 1.79 3.47 o -6 11 1 8.00 11.65 2.21 o -5 11 1 127.05 117.28 4.90 o -4 11 1 2.15 3.70 1.77 o -3 11 1 1277.75 1260.01 39.32 o -2 11 1 1265.80 1195.48 24.80 o -1 11 1 270.60 319.94 6.80 o 0 11 1 59.20 69.06 2.30 o 1 11 1 80.90 80.20 3.58 o 2 11 1 140.25 187.01 5.93 o 3 11 1 469.95 422.17 15.88 o 4 11 1 543.25 519.33 20.91 o 5 11 1 59.60 69.79 4.52 o 6 11 1 20.75 27.89 5.10 o 7 11 1 25.75 27.56 5.71 o -7 12 1 52.10 46.71 7.30 o -6 12 1 1.15 1.45 0.85 o -5 12 1 2.95 1.34 2.22 o -4 12 1 134.90 129.85 5.32 o -3 12 1 228.45 233.12 8.44 o -2 12 1 1216.10 1219.71 27.50 o -1 12 1 59.50 63.25 2.40 o 0 12 1 3.10 2.46 1.00 o 1 12 1 1.20 1.25 0.92 o 2 12 1 41.95 51.80 3.64 o 3 12 1 1178.35 1155.12 35.03 o 4 12 1 368.40 336.41 13.19 o 5 12 1 151.35 139.19 7.85 o 6 12 1 -1.50 6.13 6.63 o 7 12 1 6.90 16.86 8.40 o -7 13 1 6.20 0.01 7.50 o -6 13 1 3.55 4.33 3.87 o -5 13 1 221.85 203.17 11.10 o -4 13 1 54.00 50.54 4.30 o -3 13 1 186.70 183.99 8.41 o -2 13 1 50.30 47.44 2.10 o -1 13 1 21.80 24.17 1.80 o 0 13 1 137.30 150.96 4.19 o 1 13 1 34.20 37.05 2.30 o 2 13 1 297.50 315.46 12.61 o 3 13 1 15.85 15.14 3.45 o 4 13 1 77.65 73.69 4.94 o 5 13 1 15.10 11.66 4.46 o 6 13 1 49.70 52.52 8.61 o -6 14 1 213.75 178.69 15.90 o -5 14 1 256.65 233.30 15.68 o -4 14 1 29.85 27.29 3.81 o -3 14 1 -2.65 0.24 3.07 o -2 14 1 4.50 2.20 2.73 o -1 14 1 503.80 536.98 14.30 o 0 14 1 14.65 14.57 1.15 o 1 14 1 13.20 10.93 1.90 o 2 14 1 239.75 266.94 11.91 o 3 14 1 15.35 18.47 3.40 o 4 14 1 2.05 1.05 3.64 o 5 14 1 -5.25 0.01 6.27 o -5 15 1 13.80 24.26 6.06 o -4 15 1 81.40 75.23 7.18 o -3 15 1 54.65 61.61 4.64 o -2 15 1 7.80 4.27 4.45 o -1 15 1 341.20 345.88 9.60 o 0 15 1 3.15 0.94 1.39 o 1 15 1 14.30 18.90 2.50 o 2 15 1 35.65 41.75 5.06 o 3 15 1 16.75 9.08 4.28 o 4 15 1 9.30 3.27 4.93 o 5 15 1 17.65 6.12 8.30 o -4 16 1 -2.50 3.52 4.73 o -3 16 1 97.10 89.37 8.10 o -2 16 1 37.50 26.91 4.68 o -1 16 1 38.10 29.90 2.40 o 0 16 1 22.10 28.33 2.30 o 1 16 1 60.50 68.36 4.10 o 2 16 1 22.70 22.47 5.67 o 3 16 1 120.25 121.95 9.08 o -2 17 1 3.25 4.13 5.50 o -1 17 1 -1.60 0.43 3.40 o 0 17 1 6.20 11.32 3.10 o 1 17 1 -0.40 9.42 4.43 o 2 17 1 -2.60 0.78 5.64 o -10 0 2 7.60 5.97 2.80 o -9 0 2 2.70 3.00 1.60 o -8 0 2 227.40 213.71 6.40 o -7 0 2 546.00 514.34 11.00 o -6 0 2 0.70 0.88 1.34 o -5 0 2 363.30 398.86 7.40 o -4 0 2 1769.40 1739.83 33.60 o -3 0 2 4840.30 4968.36 106.90 o -2 0 2 196.10 174.74 5.40 o 2 0 2 1702.20 1744.34 37.50 o 3 0 2 268.50 299.39 6.30 o 4 0 2 53.20 52.14 2.00 o 5 0 2 16.60 11.83 1.40 o 6 0 2 1054.80 1029.37 30.10 o 7 0 2 119.50 136.81 5.50 o 8 0 2 75.60 82.22 5.70 o 9 0 2 3.70 8.36 5.40 o -10 1 2 24.25 27.13 3.46 o -9 1 2 2.35 0.01 1.46 o -8 1 2 25.55 28.36 1.81 o -7 1 2 1039.30 980.39 22.55 o -6 1 2 38.65 37.30 1.40 o -5 1 2 1250.10 1271.09 23.27 o -4 1 2 612.25 623.88 11.95 o -3 1 2 601.75 755.19 13.35 o -2 1 2 135.75 138.52 3.95 o 0 1 2 1069.25 1192.36 20.29 o 1 1 2 631.70 694.17 12.61 o 2 1 2 1853.75 1940.39 41.77 o 3 1 2 381.75 420.64 8.31 o 4 1 2 1448.50 1486.18 29.98 o 5 1 2 188.35 183.11 5.46 o 6 1 2 468.10 443.46 13.55 o 7 1 2 -1.10 0.26 1.27 o 8 1 2 25.45 27.66 3.76 o 9 1 2 -0.80 0.43 13.60 o -10 2 2 18.50 24.10 4.12 o -9 2 2 10.75 18.11 2.00 o -8 2 2 355.25 367.61 9.21 o -7 2 2 98.75 99.20 3.03 o -6 2 2 143.70 147.29 3.48 o -5 2 2 128.60 142.09 3.44 o -4 2 2 376.55 435.54 7.92 o -3 2 2 3393.25 3420.96 76.98 o -2 2 2 3367.85 3541.26 75.40 o -1 2 2 3303.35 3793.55 79.75 o 0 2 2 59.75 67.82 1.78 o 1 2 2 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