#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:49:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180805 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013638.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_2013638_Fobs loop_ _publ_author_name 'Zarychta, Bartosz' 'Daszkiewicz, Zdzis\/law' 'Kyzio\/l, Janusz B.' 'Zaleski, Jacek' _publ_section_title ; Rearrangement products of 3-methanesulfonyl-N-methyl-N-nitroaniline ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o564 _journal_page_last o566 _journal_volume 59 _journal_year 2003 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.6310 _cell_length_b 10.1528 _cell_length_c 12.6823 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file jz1571Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 203.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 2 0 0 41359.16 42862.48 792.39 o 4 0 0 3538.31 3654.24 11.80 o 6 0 0 1348.52 1339.03 12.70 o 8 0 0 66.41 45.05 9.15 o 2 1 0 6.56 3.48 1.20 o 3 1 0 1056.04 1075.53 5.14 o 4 1 0 122.29 116.58 3.08 o 5 1 0 80.50 83.07 3.56 o 6 1 0 199.25 190.30 4.61 o 7 1 0 244.57 241.31 6.53 o 8 1 0 5.45 7.41 4.61 o 9 1 0 32.59 25.48 7.07 o 0 2 0 4748.35 4236.07 16.21 o 1 2 0 1666.94 1548.02 10.66 o 2 2 0 3172.63 3094.98 15.59 o 3 2 0 407.83 413.33 3.60 o 4 2 0 1286.65 1327.68 6.22 o 5 2 0 120.88 119.52 3.77 o 6 2 0 545.77 565.42 8.06 o 7 2 0 179.53 161.75 5.86 o 8 2 0 106.85 104.51 7.69 o 1 3 0 316.85 274.07 4.25 o 2 3 0 264.31 323.54 5.47 o 3 3 0 1354.51 1313.48 5.83 o 4 3 0 140.31 170.62 3.87 o 5 3 0 192.54 183.79 4.71 o 6 3 0 0.54 2.39 1.85 o 7 3 0 5.42 3.81 2.23 o 8 3 0 46.53 17.85 5.93 o 0 4 0 4855.96 4570.42 124.60 o 1 4 0 122.92 134.88 3.98 o 2 4 0 1961.44 1980.08 14.30 o 3 4 0 229.73 254.78 3.56 o 4 4 0 1825.70 1882.29 13.59 o 5 4 0 141.83 152.17 5.50 o 6 4 0 570.03 581.02 11.22 o 7 4 0 157.66 158.46 8.73 o 8 4 0 67.74 70.64 8.10 o 1 5 0 2811.28 2952.40 33.91 o 2 5 0 245.29 259.02 5.75 o 3 5 0 2378.70 2536.22 15.76 o 4 5 0 669.68 656.29 10.42 o 5 5 0 2283.51 2354.24 25.68 o 6 5 0 338.43 353.11 9.71 o 7 5 0 8.41 10.12 5.10 o 8 5 0 272.84 281.12 13.74 o 0 6 0 732.22 781.80 14.29 o 1 6 0 764.73 786.96 9.39 o 2 6 0 847.41 890.54 8.71 o 3 6 0 8.37 20.85 4.38 o 4 6 0 267.66 290.74 8.85 o 5 6 0 225.69 220.21 8.60 o 6 6 0 46.40 43.48 6.42 o 7 6 0 9.06 11.03 4.57 o 1 7 0 1222.63 1237.91 12.24 o 2 7 0 166.05 156.74 7.26 o 3 7 0 32.07 34.60 5.06 o 4 7 0 16.58 16.02 4.96 o 5 7 0 12.28 13.42 4.04 o 6 7 0 65.92 69.20 7.74 o 7 7 0 1.92 2.17 3.78 o 0 8 0 152.95 160.42 9.86 o 1 8 0 276.33 269.92 7.97 o 2 8 0 71.24 69.96 7.08 o 3 8 0 197.25 183.51 7.88 o 4 8 0 271.81 281.22 9.33 o 5 8 0 16.52 13.57 4.68 o 6 8 0 97.10 94.43 10.51 o 1 9 0 493.45 549.41 10.01 o 2 9 0 4.41 4.72 3.63 o 3 9 0 64.17 67.39 7.26 o 4 9 0 98.94 93.00 8.26 o 5 9 0 10.96 17.32 6.96 o 6 9 0 84.61 73.28 10.77 o 0 10 0 108.37 103.35 8.60 o 1 10 0 22.41 18.58 4.95 o 2 10 0 63.46 58.36 6.18 o 3 10 0 518.91 514.77 12.34 o 4 10 0 8.82 13.81 5.78 o 5 10 0 371.45 396.10 16.42 o 1 11 0 254.95 299.12 9.59 o 2 11 0 15.42 10.94 4.26 o 3 11 0 33.58 46.39 9.84 o 0 12 0 110.27 96.69 10.49 o 1 12 0 0.20 2.95 3.78 o 2 0 1 5183.14 5111.28 18.17 o 3 0 1 3991.30 4031.55 8.07 o 4 0 1 2794.24 2788.77 16.05 o 5 0 1 769.64 761.96 5.77 o 6 0 1 269.52 276.02 6.09 o 7 0 1 85.48 89.58 4.86 o 8 0 1 132.35 133.37 8.90 o 9 0 1 863.88 923.68 20.34 o -9 1 1 137.24 115.11 14.45 o -8 1 1 12.77 7.21 3.98 o -7 1 1 499.97 491.40 11.57 o -6 1 1 201.69 205.99 5.19 o -5 1 1 1248.91 1265.21 8.20 o -4 1 1 1023.78 1123.63 6.17 o -3 1 1 2147.72 2132.05 9.35 o -2 1 1 4294.61 4331.66 26.86 o -1 1 1 9027.80 9016.63 83.21 o 1 1 1 9070.81 9171.12 83.79 o 2 1 1 4315.42 4393.05 9.61 o 3 1 1 2203.48 2200.97 6.95 o 4 1 1 1013.80 1116.97 9.99 o 5 1 1 1272.55 1293.41 7.57 o 6 1 1 206.81 203.22 5.76 o 7 1 1 505.13 488.81 7.09 o 8 1 1 13.60 7.42 3.48 o 9 1 1 136.99 109.89 9.72 o -8 2 1 565.45 561.29 12.56 o -7 2 1 418.17 438.13 8.24 o -6 2 1 402.72 406.90 7.72 o -5 2 1 633.75 641.81 5.66 o -4 2 1 1185.42 1208.07 5.78 o -3 2 1 808.68 746.29 4.93 o -2 2 1 416.12 422.44 5.82 o -1 2 1 793.81 761.02 6.16 o 0 2 1 325.73 296.84 4.51 o 1 2 1 797.70 769.99 6.84 o 2 2 1 409.26 415.66 3.64 o 3 2 1 802.27 734.90 4.63 o 4 2 1 1167.59 1186.35 6.74 o 5 2 1 616.77 614.49 6.07 o 6 2 1 396.76 389.88 5.96 o 7 2 1 406.78 415.69 7.46 o 8 2 1 562.04 565.54 9.68 o -8 3 1 114.91 118.29 10.36 o -7 3 1 256.96 251.42 7.92 o -6 3 1 626.76 638.10 10.09 o -5 3 1 954.54 978.95 8.68 o -4 3 1 344.54 326.84 3.80 o -3 3 1 1270.60 1293.46 6.71 o -2 3 1 328.47 303.95 4.43 o -1 3 1 728.16 724.92 5.13 o 0 3 1 768.84 648.99 8.41 o 1 3 1 692.90 689.79 7.63 o 2 3 1 316.99 300.65 3.64 o 3 3 1 1259.93 1287.46 6.57 o 4 3 1 338.63 329.79 5.06 o 5 3 1 958.59 968.20 7.11 o 6 3 1 624.26 641.75 7.94 o 7 3 1 255.38 253.05 7.06 o 8 3 1 113.44 115.26 7.00 o -8 4 1 240.50 215.96 13.14 o -7 4 1 148.42 148.21 7.74 o -6 4 1 668.77 665.07 11.57 o -5 4 1 378.65 358.83 7.68 o -4 4 1 1316.00 1319.35 9.99 o -3 4 1 475.96 523.38 5.01 o -2 4 1 439.08 443.79 5.05 o -1 4 1 1604.38 1766.16 19.61 o 0 4 1 360.48 358.56 4.26 o 1 4 1 1598.79 1724.54 19.48 o 2 4 1 441.27 435.71 5.39 o 3 4 1 487.56 526.33 4.99 o 4 4 1 1315.17 1328.77 9.66 o 5 4 1 381.93 373.61 7.25 o 6 4 1 665.89 674.14 9.43 o 7 4 1 153.39 166.56 9.05 o 8 4 1 237.00 219.50 10.24 o -8 5 1 235.42 239.98 12.81 o -7 5 1 400.16 386.86 10.72 o -6 5 1 521.70 520.16 10.62 o -5 5 1 1193.37 1182.30 15.23 o -4 5 1 619.78 609.03 9.71 o -3 5 1 243.37 250.30 5.68 o -2 5 1 324.80 339.88 5.97 o -1 5 1 1600.52 1659.72 18.36 o 0 5 1 145.56 165.55 5.50 o 1 5 1 1588.40 1625.58 17.34 o 2 5 1 336.15 345.34 5.30 o 3 5 1 245.50 254.95 3.95 o 4 5 1 616.87 606.12 7.37 o 5 5 1 1200.85 1197.98 13.70 o 6 5 1 519.14 520.76 11.74 o 7 5 1 403.97 389.61 10.84 o 8 5 1 232.52 238.62 11.94 o -7 6 1 204.20 205.15 9.81 o -6 6 1 98.02 90.07 7.82 o -5 6 1 290.39 291.93 9.12 o -4 6 1 53.99 51.14 4.92 o -3 6 1 148.77 140.50 5.02 o -2 6 1 11.52 10.37 3.20 o -1 6 1 51.18 40.53 3.63 o 0 6 1 591.28 545.14 7.10 o 1 6 1 53.76 41.69 2.90 o 2 6 1 15.27 13.98 1.94 o 3 6 1 150.14 149.12 5.33 o 4 6 1 54.74 46.83 5.12 o 5 6 1 289.80 281.98 8.75 o 6 6 1 99.84 90.13 7.51 o 7 6 1 205.39 211.05 10.55 o -7 7 1 29.64 30.96 6.82 o -6 7 1 126.45 125.20 8.62 o -5 7 1 179.98 162.10 8.72 o -4 7 1 219.69 202.40 7.22 o -3 7 1 601.83 615.78 9.49 o -2 7 1 46.88 43.13 4.90 o -1 7 1 68.48 70.17 4.67 o 0 7 1 19.52 16.36 5.01 o 1 7 1 70.04 76.79 6.57 o 2 7 1 43.63 38.23 5.55 o 3 7 1 603.18 619.76 10.59 o 4 7 1 214.89 206.14 8.63 o 5 7 1 184.29 161.62 10.25 o 6 7 1 120.10 118.14 11.62 o 7 7 1 27.82 26.00 8.54 o -6 8 1 43.40 34.46 6.12 o -5 8 1 57.31 52.37 7.04 o -4 8 1 9.54 9.03 3.44 o -3 8 1 12.53 9.45 3.48 o -2 8 1 555.70 564.39 11.39 o -1 8 1 250.05 243.07 7.05 o 0 8 1 728.70 736.71 10.16 o 1 8 1 252.22 256.28 8.31 o 2 8 1 565.20 573.87 11.39 o 3 8 1 13.95 10.89 6.04 o 4 8 1 12.71 13.87 5.42 o 5 8 1 57.76 50.34 6.42 o 6 8 1 39.68 29.46 7.37 o -6 9 1 136.22 131.17 10.67 o -5 9 1 43.77 45.17 6.62 o -4 9 1 267.59 267.98 8.28 o -3 9 1 92.26 82.11 8.10 o -2 9 1 469.39 469.91 9.51 o -1 9 1 217.38 195.04 7.20 o 0 9 1 4.08 1.26 2.89 o 1 9 1 219.41 199.91 7.55 o 2 9 1 471.69 478.44 10.71 o 3 9 1 94.84 85.30 7.64 o 4 9 1 269.11 258.84 10.09 o 5 9 1 41.89 44.75 7.44 o 6 9 1 130.75 118.92 12.87 o -5 10 1 68.10 61.19 9.77 o -4 10 1 66.90 69.17 8.37 o -3 10 1 343.70 337.58 10.47 o -2 10 1 34.48 45.54 5.75 o -1 10 1 1124.14 1099.68 16.01 o 0 10 1 315.58 329.92 12.13 o 1 10 1 1121.61 1101.83 12.72 o 2 10 1 32.58 40.86 6.43 o 3 10 1 342.46 347.33 10.62 o 4 10 1 70.74 74.51 8.44 o 5 10 1 69.49 70.28 8.26 o -3 11 1 33.69 28.46 7.30 o -2 11 1 13.65 13.59 4.73 o -1 11 1 91.41 83.09 7.32 o 0 11 1 71.95 70.91 6.01 o 1 11 1 91.52 76.64 7.21 o 2 11 1 12.88 8.31 3.60 o 3 11 1 33.96 31.40 7.86 o 0 12 1 122.92 117.64 7.58 o 1 0 2 649.27 607.58 3.92 o 2 0 2 292.26 334.53 3.53 o 3 0 2 332.15 409.07 3.41 o 4 0 2 99.96 99.95 2.91 o 5 0 2 54.20 59.96 3.30 o 6 0 2 4.50 8.10 3.38 o 7 0 2 118.60 109.43 6.26 o 8 0 2 1.43 2.65 3.80 o -8 1 2 219.82 214.59 8.49 o -7 1 2 12.77 13.13 4.38 o -6 1 2 240.09 244.15 5.80 o -5 1 2 89.13 88.72 3.82 o -4 1 2 575.97 583.83 4.76 o -3 1 2 1816.18 1813.74 6.21 o -2 1 2 763.55 772.13 4.59 o -1 1 2 228.72 236.89 5.54 o 0 1 2 0.74 1.92 3.07 o 1 1 2 230.60 245.05 3.32 o 2 1 2 761.16 764.76 4.40 o 3 1 2 1798.84 1807.89 6.56 o 4 1 2 570.39 587.25 5.27 o 5 1 2 94.06 98.11 4.04 o 6 1 2 237.05 242.48 5.26 o 7 1 2 16.82 12.14 2.86 o 8 1 2 217.08 202.95 8.85 o -8 2 2 50.25 39.90 5.89 o -7 2 2 4.49 2.95 3.33 o -6 2 2 65.93 61.07 4.30 o -5 2 2 400.89 393.41 5.19 o -4 2 2 824.17 843.97 5.46 o -3 2 2 541.13 520.97 5.61 o -2 2 2 2950.29 2896.91 11.95 o -1 2 2 10993.66 10512.71 72.48 o 0 2 2 573.42 507.01 5.19 o 1 2 2 10990.84 10595.96 91.39 o 2 2 2 2950.38 2911.54 11.38 o 3 2 2 524.90 504.24 4.45 o 4 2 2 826.65 848.99 5.96 o 5 2 2 404.34 394.04 5.36 o 6 2 2 67.48 65.62 4.20 o 7 2 2 5.53 5.87 3.23 o 8 2 2 48.49 40.60 4.86 o -8 3 2 245.04 256.49 10.24 o -7 3 2 701.69 710.41 12.80 o -6 3 2 497.53 502.57 8.66 o -5 3 2 884.27 861.71 9.45 o -4 3 2 506.68 480.79 7.19 o -3 3 2 425.45 409.06 5.79 o -2 3 2 349.58 331.31 4.20 o -1 3 2 849.49 831.49 5.02 o 0 3 2 2278.21 2159.38 7.78 o 1 3 2 864.94 853.71 6.35 o 2 3 2 347.48 328.20 4.34 o 3 3 2 435.62 420.62 6.37 o 4 3 2 495.73 474.72 5.82 o 5 3 2 872.04 853.18 7.64 o 6 3 2 497.92 514.65 7.83 o 7 3 2 700.23 725.67 9.36 o 8 3 2 251.39 272.29 9.48 o -8 4 2 140.75 149.52 17.93 o -7 4 2 336.47 335.87 11.07 o -6 4 2 287.62 281.71 8.11 o -5 4 2 247.83 243.80 6.68 o -4 4 2 228.21 227.77 6.30 o -3 4 2 204.83 207.51 4.55 o -2 4 2 2493.34 2603.88 17.26 o -1 4 2 401.29 431.54 4.47 o 0 4 2 197.97 184.99 2.82 o 1 4 2 381.13 396.94 4.34 o 2 4 2 2460.15 2549.20 11.05 o 3 4 2 203.09 197.19 4.59 o 4 4 2 222.73 215.40 4.40 o 5 4 2 245.91 249.77 5.80 o 6 4 2 283.09 275.93 7.48 o 7 4 2 330.72 329.94 11.39 o 8 4 2 140.65 141.71 12.48 o -8 5 2 33.61 27.12 9.08 o -7 5 2 66.78 65.46 7.55 o -6 5 2 182.68 188.03 7.05 o -5 5 2 137.11 121.15 6.35 o -4 5 2 753.69 738.21 7.92 o -3 5 2 18.59 17.85 3.14 o -2 5 2 250.25 243.08 4.74 o -1 5 2 218.93 254.54 4.71 o 0 5 2 6.20 3.17 2.03 o 1 5 2 211.81 234.61 4.79 o 2 5 2 242.98 231.81 5.41 o 3 5 2 15.96 15.05 2.35 o 4 5 2 753.23 740.95 9.28 o 5 5 2 135.30 124.68 6.58 o 6 5 2 176.92 171.10 8.16 o 7 5 2 62.24 58.77 15.28 o 8 5 2 35.99 33.27 9.27 o -7 6 2 53.84 49.81 6.83 o -6 6 2 330.88 315.41 12.37 o -5 6 2 198.87 193.94 8.68 o -4 6 2 231.40 219.39 6.54 o -3 6 2 153.08 142.96 5.38 o -2 6 2 421.62 424.27 6.86 o -1 6 2 88.37 84.72 3.97 o 0 6 2 875.99 870.83 9.37 o 1 6 2 94.79 88.94 4.17 o 2 6 2 416.32 423.84 6.21 o 3 6 2 154.11 148.71 4.41 o 4 6 2 234.36 220.88 10.71 o 5 6 2 200.35 202.98 10.31 o 6 6 2 335.97 335.31 13.33 o 7 6 2 53.85 55.66 9.41 o -7 7 2 71.22 63.88 7.67 o -6 7 2 427.81 424.66 11.09 o -5 7 2 169.36 165.87 8.98 o -4 7 2 348.92 356.53 7.82 o -3 7 2 108.58 109.97 5.75 o -2 7 2 902.34 918.50 9.83 o -1 7 2 165.91 168.71 5.02 o 0 7 2 1308.19 1337.68 15.85 o 1 7 2 170.29 170.08 5.13 o 2 7 2 919.23 917.97 14.55 o 3 7 2 105.50 106.98 6.78 o 4 7 2 348.87 342.77 11.96 o 5 7 2 163.00 161.81 10.77 o 6 7 2 427.72 439.99 15.38 o 7 7 2 68.09 64.46 11.04 o -6 8 2 85.52 74.52 8.71 o -5 8 2 2.69 2.65 3.64 o -4 8 2 808.36 785.68 10.91 o -3 8 2 140.33 137.93 6.43 o -2 8 2 283.11 263.26 8.00 o -1 8 2 233.21 224.86 7.02 o 0 8 2 41.59 38.38 5.99 o 1 8 2 231.52 226.13 8.63 o 2 8 2 288.28 254.00 8.10 o 3 8 2 143.11 141.79 6.87 o 4 8 2 817.69 800.06 13.26 o 5 8 2 3.31 1.77 4.73 o 6 8 2 91.91 76.99 9.83 o -5 9 2 56.12 59.62 8.20 o -4 9 2 10.66 7.98 4.71 o -3 9 2 402.95 390.43 9.08 o -2 9 2 413.51 410.45 9.14 o -1 9 2 209.66 200.08 7.10 o 0 9 2 1560.22 1569.93 13.18 o 1 9 2 210.87 213.44 7.54 o 2 9 2 399.97 394.38 11.31 o 3 9 2 412.68 419.52 11.34 o 4 9 2 8.25 6.95 4.77 o 5 9 2 59.35 52.23 7.39 o -4 10 2 24.96 20.59 6.00 o -3 10 2 144.70 129.75 8.32 o -2 10 2 127.81 112.01 9.03 o -1 10 2 33.37 33.79 4.81 o 0 10 2 35.16 23.60 5.11 o 1 10 2 32.28 34.58 6.10 o 2 10 2 131.22 110.44 7.80 o 3 10 2 148.72 140.81 8.82 o 4 10 2 26.02 22.39 6.49 o -3 11 2 140.74 119.73 8.37 o -2 11 2 319.61 340.20 11.38 o -1 11 2 251.09 244.48 10.05 o 0 11 2 259.75 250.92 8.95 o 1 11 2 247.52 229.43 9.10 o 2 11 2 324.17 339.78 10.27 o 3 11 2 138.21 124.31 9.35 o 1 0 3 49.80 37.51 3.01 o 2 0 3 5075.29 5099.21 14.90 o 3 0 3 62.25 59.64 2.98 o 4 0 3 464.25 460.70 4.59 o 5 0 3 122.59 125.80 5.14 o 6 0 3 77.20 79.69 5.54 o 7 0 3 16.57 14.19 4.94 o 8 0 3 87.48 91.88 6.28 o -8 1 3 158.04 144.46 7.56 o -7 1 3 17.93 22.22 4.80 o -6 1 3 200.65 193.43 6.22 o -5 1 3 86.90 94.59 4.14 o -4 1 3 824.51 848.72 6.36 o -3 1 3 1010.36 1057.97 5.99 o -2 1 3 1409.07 1328.81 6.82 o -1 1 3 1279.19 1269.13 12.39 o 0 1 3 2928.53 2813.70 11.18 o 1 1 3 1284.34 1281.03 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