#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2207174.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_2207174_Fobs loop_ _publ_author_name 'Watkin, David J.' 'Motherwell, W. D. S.' 'Cooper, Richard I.' 'Pantos, Stefan' 'Steadman, Oliver I.' _publ_section_title ; N-(2-Methyl-3,6-dinitrophenyl)acetamide ; _journal_coeditor_code CF6468 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3888 _journal_page_last o3890 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _audit_creation_date 05-07-15 _audit_creation_method CRYSTALS _cell_angle_alpha 90 _cell_angle_beta 99.8608(14) _cell_angle_gamma 90 _cell_length_a 4.9309(2) _cell_length_b 11.7571(4) _cell_length_c 8.7944(3) _[local]_cod_data_source_file cf6468Isup2.hkl _[local]_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 2 0 0 3.50 0.69 0.80 o 3 0 0 394.70 386.56 9.20 o 4 0 0 666.60 699.38 14.80 o 5 0 0 10.50 14.46 1.50 o 6 0 0 13.20 12.51 2.90 o 2 1 0 192.80 192.35 4.25 o 3 1 0 3273.35 2937.35 76.69 o 4 1 0 21.95 19.20 1.65 o 5 1 0 202.70 204.92 9.25 o 6 1 0 14.75 13.52 4.75 o 1 2 0 2336.80 2682.62 60.93 o 2 2 0 431.25 424.32 10.31 o 3 2 0 1923.50 1896.02 41.86 o 4 2 0 622.85 656.11 14.10 o 5 2 0 2384.65 2475.83 78.96 o 6 2 0 421.75 404.56 22.23 o 1 3 0 12103.20 12097.16 379.60 o 2 3 0 1859.90 1660.01 53.63 o 3 3 0 720.05 691.08 18.60 o 4 3 0 374.80 374.67 13.19 o 5 3 0 966.05 916.76 34.68 o 6 3 0 -1.00 0.45 7.40 o 0 4 0 3340.10 3682.39 105.13 o 1 4 0 8095.75 8273.71 208.80 o 2 4 0 1426.85 1296.58 40.96 o 3 4 0 1086.00 1116.80 33.32 o 4 4 0 53.90 52.61 3.10 o 5 4 0 1416.10 1435.35 39.70 o 6 4 0 522.00 510.70 22.50 o 1 5 0 2317.75 2150.74 60.27 o 2 5 0 1919.20 1823.89 50.86 o 3 5 0 253.75 235.41 9.91 o 4 5 0 81.10 88.08 3.70 o 5 5 0 94.70 100.02 5.20 o 0 6 0 2030.00 1837.44 64.42 o 1 6 0 9282.95 8949.84 241.95 o 2 6 0 941.00 893.39 26.03 o 3 6 0 6546.90 6368.25 244.89 o 4 6 0 114.70 118.50 5.00 o 5 6 0 33.60 28.12 5.90 o 1 7 0 625.85 616.45 17.88 o 2 7 0 392.60 386.88 12.76 o 3 7 0 1588.90 1661.93 39.00 o 4 7 0 1239.70 1229.27 32.60 o 5 7 0 926.10 889.74 53.20 o 0 8 0 1662.80 1686.96 39.40 o 1 8 0 52.20 46.85 2.00 o 2 8 0 623.10 558.93 20.90 o 3 8 0 237.30 245.63 8.10 o 4 8 0 1875.20 1998.82 53.50 o 5 8 0 43.70 37.58 7.50 o 1 9 0 1811.60 1837.51 36.40 o 2 9 0 348.60 346.59 7.10 o 3 9 0 309.30 282.82 7.80 o 4 9 0 819.80 844.12 35.20 o 5 9 0 34.20 32.41 8.00 o 0 10 0 5095.30 4896.15 132.30 o 1 10 0 1172.20 1231.22 22.30 o 2 10 0 605.20 680.73 14.60 o 3 10 0 77.20 93.47 7.70 o 4 10 0 33.50 30.76 6.50 o 1 11 0 1007.60 1139.79 27.10 o 2 11 0 704.90 758.14 22.30 o 3 11 0 83.20 93.43 8.70 o 4 11 0 378.30 361.29 23.10 o 0 12 0 1260.10 1182.22 53.90 o 1 12 0 135.20 137.02 6.70 o 2 12 0 997.40 1012.02 42.40 o 3 12 0 102.60 106.39 12.10 o 1 13 0 103.40 75.15 10.90 o 2 13 0 165.90 164.35 14.10 o 3 13 0 423.50 448.62 27.00 o 0 14 0 170.80 185.38 12.90 o 1 14 0 550.40 476.27 30.00 o 2 14 0 123.10 118.78 13.00 o 1 15 0 168.60 127.89 15.00 o -6 0 1 163.10 172.72 8.90 o -5 0 1 3623.80 3587.18 101.90 o -4 0 1 2.70 0.00 1.20 o -3 0 1 5077.30 4859.54 108.50 o -2 0 1 15.30 10.07 0.80 o 1 0 1 1209.10 1602.72 25.10 o 2 0 1 20004.10 21019.42 772.90 o 3 0 1 528.30 520.70 11.40 o 4 0 1 187.50 211.12 5.00 o 5 0 1 192.90 204.72 8.40 o 6 0 1 42.20 46.67 7.30 o -6 1 1 438.00 467.01 23.67 o -5 1 1 341.05 353.36 10.39 o -4 1 1 192.75 256.84 5.00 o -3 1 1 2072.90 2039.59 44.07 o -2 1 1 444.05 529.48 9.25 o 1 1 1 5536.40 6610.68 127.53 o 2 1 1 4081.95 4151.82 124.51 o 3 1 1 6825.65 6713.65 174.51 o 4 1 1 359.15 371.51 9.65 o 5 1 1 29.05 34.35 2.73 o 6 1 1 123.75 135.37 9.67 o -6 2 1 363.70 390.33 15.10 o -5 2 1 1732.05 1708.08 48.21 o -4 2 1 847.85 814.66 18.46 o -3 2 1 61.45 66.39 2.45 o -2 2 1 176.25 149.05 4.48 o -1 2 1 78.20 73.07 2.30 o 1 2 1 5173.05 5520.51 145.34 o 2 2 1 933.70 982.39 20.55 o 3 2 1 1362.10 1357.03 33.89 o 4 2 1 82.85 86.20 2.83 o 5 2 1 2167.20 2166.22 71.19 o 6 2 1 92.05 84.17 9.26 o -6 3 1 332.40 357.24 13.60 o -5 3 1 1144.20 1153.09 31.30 o -4 3 1 1626.00 1592.00 38.63 o -3 3 1 1808.75 1843.49 43.19 o -2 3 1 2720.20 2734.00 60.80 o -1 3 1 3201.40 3510.72 75.20 o 0 3 1 580.85 550.62 13.71 o 1 3 1 461.50 445.29 7.80 o 2 3 1 1206.75 1098.00 36.43 o 3 3 1 563.65 620.23 16.47 o 4 3 1 2826.60 2888.44 85.07 o 5 3 1 1389.45 1374.91 50.40 o 6 3 1 14.40 16.35 4.50 o -6 4 1 368.30 348.53 15.80 o -5 4 1 653.80 660.51 19.50 o -4 4 1 2720.80 2658.76 89.56 o -3 4 1 822.05 761.27 25.18 o -2 4 1 1218.35 1178.15 27.62 o -1 4 1 513.55 545.63 12.66 o 0 4 1 10456.05 11188.80 270.12 o 1 4 1 12702.90 12796.58 235.90 o 2 4 1 5125.70 5080.10 101.00 o 3 4 1 1987.00 2009.90 39.50 o 4 4 1 3652.70 3643.96 77.90 o 5 4 1 121.70 125.13 6.10 o -6 5 1 463.50 430.68 18.00 o -5 5 1 714.80 683.26 20.30 o -4 5 1 1937.70 1917.96 49.80 o -3 5 1 2672.95 2566.56 83.10 o -2 5 1 218.00 195.98 6.84 o -1 5 1 424.80 378.05 13.34 o 0 5 1 7977.65 7636.86 224.53 o 1 5 1 1436.25 1432.81 39.68 o 2 5 1 188.40 219.92 3.50 o 3 5 1 41.80 34.74 2.70 o 4 5 1 1677.10 1700.79 42.70 o 5 5 1 204.20 213.73 8.30 o -5 6 1 235.30 233.37 11.90 o -4 6 1 9708.10 9613.35 249.30 o -3 6 1 354.50 343.20 11.93 o -2 6 1 1091.35 1110.06 30.88 o -1 6 1 9329.00 9171.28 273.13 o 0 6 1 1951.75 1902.43 50.05 o 1 6 1 935.70 941.33 27.58 o 2 6 1 1452.60 1471.38 25.60 o 3 6 1 8129.90 8271.29 171.90 o 4 6 1 82.40 81.45 4.90 o 5 6 1 115.30 104.19 10.20 o -5 7 1 595.50 583.00 29.60 o -4 7 1 1449.20 1417.75 51.50 o -3 7 1 414.00 426.62 14.11 o -2 7 1 265.00 254.53 8.54 o -1 7 1 1160.80 1106.12 31.14 o 0 7 1 587.45 629.64 16.36 o 1 7 1 363.10 397.07 11.48 o 2 7 1 700.70 674.74 11.90 o 3 7 1 2098.50 2118.67 45.50 o 4 7 1 1892.70 1959.95 50.10 o 5 7 1 101.90 89.36 9.70 o -5 8 1 165.30 195.54 12.50 o -4 8 1 109.70 117.16 7.60 o -3 8 1 195.60 209.75 5.50 o -2 8 1 1110.90 1128.29 35.48 o -1 8 1 3213.95 3127.90 91.73 o 0 8 1 429.40 436.05 12.88 o 1 8 1 1763.20 1784.34 51.49 o 2 8 1 262.00 275.26 5.10 o 3 8 1 129.30 135.54 5.90 o 4 8 1 878.00 914.74 25.10 o 5 8 1 558.50 525.83 36.90 o 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451.90 377.75 28.10 o -3 13 1 33.60 52.52 8.20 o -2 13 1 321.70 307.17 20.70 o -1 13 1 280.30 308.38 10.10 o 0 13 1 90.10 91.17 6.00 o 1 13 1 616.90 635.13 26.70 o 2 13 1 318.20 345.70 20.00 o 3 13 1 103.00 111.28 10.90 o -2 14 1 49.00 55.05 11.60 o -1 14 1 275.70 236.91 18.10 o 0 14 1 538.50 497.73 22.80 o 1 14 1 104.10 124.00 11.30 o 2 14 1 258.40 241.28 18.40 o -1 15 1 586.40 535.61 35.60 o -6 0 2 91.30 94.82 5.70 o -5 0 2 655.00 626.89 15.90 o -4 0 2 65.60 62.40 2.50 o -3 0 2 2113.50 2100.58 42.70 o -2 0 2 2962.50 2914.67 63.40 o 1 0 2 2074.50 2285.93 43.00 o 2 0 2 759.50 711.59 15.10 o 3 0 2 418.90 483.17 9.40 o 4 0 2 3.80 1.37 1.40 o 5 0 2 82.30 98.67 4.60 o 6 0 2 23.60 27.11 7.70 o -6 1 2 52.50 49.70 4.75 o -5 1 2 58.80 57.09 2.97 o -4 1 2 1370.25 1292.73 33.87 o -3 1 2 303.50 299.14 6.70 o -2 1 2 11372.20 11192.29 240.16 o -1 1 2 8580.70 9315.18 215.85 o 1 1 2 376.40 384.22 8.87 o 2 1 2 2494.85 2197.19 59.72 o 3 1 2 228.00 234.66 5.46 o 4 1 2 355.70 384.69 8.90 o 5 1 2 1106.95 1085.26 36.63 o 6 1 2 111.55 125.52 9.83 o -6 2 2 443.70 452.43 18.20 o -5 2 2 690.45 690.71 24.23 o -4 2 2 2170.10 2167.43 59.01 o -3 2 2 3421.80 3237.00 77.09 o -2 2 2 237.40 240.71 5.97 o -1 2 2 7515.30 7511.48 191.85 o 0 2 2 15156.65 16231.97 515.40 o 1 2 2 2239.50 2487.53 46.70 o 2 2 2 2265.00 2181.26 38.50 o 3 2 2 1580.65 1591.51 39.00 o 4 2 2 3280.80 3468.49 75.16 o 5 2 2 101.50 112.22 6.99 o -6 3 2 407.60 433.88 17.50 o -5 3 2 16.70 18.42 2.90 o -4 3 2 1248.55 1260.42 32.62 o -3 3 2 1342.25 1325.80 31.42 o -2 3 2 807.00 810.83 18.03 o -1 3 2 6661.30 6885.57 160.95 o 0 3 2 12237.25 13236.87 288.26 o 1 3 2 2893.85 2806.52 65.07 o 2 3 2 1081.20 1057.62 28.80 o 3 3 2 374.00 356.80 12.53 o 4 3 2 5195.70 5157.75 154.08 o 5 3 2 682.65 730.19 27.03 o -6 4 2 1045.90 1078.73 36.10 o -5 4 2 82.20 84.44 5.00 o -4 4 2 2550.45 2556.53 77.61 o -3 4 2 272.90 299.42 7.23 o -2 4 2 1542.15 1643.60 37.00 o -1 4 2 12911.20 12995.54 362.48 o 0 4 2 1085.55 1191.23 25.66 o 1 4 2 9839.75 10171.45 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434.00 433.41 25.00 o -3 11 2 577.70 548.83 24.30 o -2 11 2 856.60 912.71 23.70 o -1 11 2 577.60 585.65 23.87 o 0 11 2 1595.45 1661.27 57.51 o 1 11 2 6.20 0.55 3.10 o 2 11 2 0.30 1.78 2.96 o 3 11 2 1613.70 1562.60 79.00 o -3 12 2 426.20 423.52 26.50 o -2 12 2 212.00 220.74 12.10 o -1 12 2 245.05 250.53 12.63 o 0 12 2 328.05 342.19 14.88 o 1 12 2 68.50 76.92 4.70 o 2 12 2 126.10 156.11 10.50 o 3 12 2 282.40 257.66 20.30 o -3 13 2 76.20 73.42 9.80 o -2 13 2 153.10 148.05 12.80 o -1 13 2 64.40 74.89 5.20 o 0 13 2 938.80 881.29 30.70 o 1 13 2 107.70 95.47 10.10 o 2 13 2 342.30 311.26 21.30 o -2 14 2 40.80 39.81 7.30 o -1 14 2 7.90 5.84 7.80 o 0 14 2 603.30 569.24 38.80 o 1 14 2 592.80 615.53 39.00 o 2 14 2 298.70 315.46 20.30 o -6 0 3 197.10 210.59 13.10 o -5 0 3 1.20 1.96 2.10 o -4 0 3 718.40 681.80 16.90 o -3 0 3 40.00 34.37 1.70 o -2 0 3 180.80 165.47 4.80 o -1 0 3 1011.40 995.93 20.60 o 0 0 3 482.70 433.80 9.60 o 1 0 3 4008.60 4374.19 84.10 o 2 0 3 22.00 24.93 1.50 o 3 0 3 16.60 18.33 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