#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:53:10 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/07/2200777.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_2200777_Fobs loop_ _publ_author_name 'Michaux, Catherine' 'Charlier, Caroline' 'Jul\'emont, Fabien' 'Norberg, Bernadette' 'Dogn\'e, Jean-Michel' 'Durant, Fran\,cois' _publ_section_title ; FJ6, N-methyl-N-(4-nitro-2-phenoxyphenyl)methanesulfonamide ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1012 _journal_page_last o1013 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.460 _cell_angle_gamma 90.000 _cell_length_a 14.5220 _cell_length_b 10.4390 _cell_length_c 10.5230 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file wn6057Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cmfj6 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 126.13 _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+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 84.85 70.14 0.45 o 2 0 0 2807.71 2719.88 16.16 o 3 0 0 3017.67 3105.69 20.76 o 4 0 0 906.58 1042.84 4.43 o 5 0 0 839.82 853.44 5.92 o 6 0 0 4.97 5.25 0.17 o 7 0 0 653.38 703.91 4.21 o 8 0 0 53.45 66.20 1.45 o 9 0 0 155.66 142.98 1.98 o 10 0 0 786.56 871.62 9.78 o 11 0 0 3.08 2.69 0.22 o 12 0 0 4.05 9.02 0.46 o 13 0 0 504.49 575.04 5.29 o 14 0 0 12.27 11.82 0.69 o 15 0 0 143.98 159.30 3.17 o 16 0 0 32.60 36.01 0.95 o 1 1 0 339.98 312.47 0.95 o 2 1 0 3981.87 3489.75 29.75 o 3 1 0 3217.16 2707.83 23.06 o 4 1 0 325.35 341.88 8.75 o 5 1 0 1389.39 1513.42 41.34 o 6 1 0 312.61 294.36 13.05 o 7 1 0 458.53 519.17 33.65 o 8 1 0 805.96 827.32 20.26 o 9 1 0 0.42 1.01 0.15 o 10 1 0 3.15 2.79 0.18 o 11 1 0 258.79 263.68 10.01 o 12 1 0 45.54 53.31 1.06 o 13 1 0 20.60 23.89 0.51 o 14 1 0 0.94 0.45 0.70 o 15 1 0 1.32 2.79 0.29 o 16 1 0 3.65 4.09 0.25 o 0 2 0 5667.20 5234.38 25.72 o 1 2 0 1075.14 1075.33 9.34 o 2 2 0 14561.57 15097.69 552.96 o 3 2 0 15642.52 15549.66 603.58 o 4 2 0 1414.56 1361.30 5.92 o 5 2 0 392.28 415.05 14.06 o 6 2 0 1162.98 1199.64 26.49 o 7 2 0 722.78 805.74 19.00 o 8 2 0 97.96 82.10 1.71 o 9 2 0 822.19 807.17 13.91 o 10 2 0 8.45 11.09 1.14 o 11 2 0 61.66 57.18 1.70 o 12 2 0 2.53 4.91 2.28 o 13 2 0 29.37 28.50 0.60 o 14 2 0 0.08 0.10 0.17 o 15 2 0 0.17 0.55 0.25 o 16 2 0 83.67 85.91 1.85 o 1 3 0 1203.15 1234.65 4.57 o 2 3 0 4737.57 4382.93 28.43 o 3 3 0 14.98 10.95 10.36 o 4 3 0 3737.69 4033.31 57.58 o 5 3 0 2262.25 2398.93 6.47 o 6 3 0 721.40 731.04 9.19 o 7 3 0 1359.24 1189.58 7.59 o 8 3 0 430.35 397.57 3.00 o 9 3 0 144.82 135.68 4.74 o 10 3 0 6.40 3.85 0.22 o 11 3 0 80.85 81.89 1.42 o 12 3 0 144.05 148.11 2.76 o 13 3 0 69.92 79.66 1.54 o 14 3 0 20.29 22.77 0.59 o 15 3 0 4.82 3.83 0.27 o 16 3 0 26.84 26.90 0.71 o 0 4 0 2841.93 3243.07 27.66 o 1 4 0 1246.35 1110.61 9.58 o 2 4 0 366.07 346.09 2.01 o 3 4 0 358.86 335.82 7.69 o 4 4 0 3922.91 4426.55 18.66 o 5 4 0 343.46 428.67 4.25 o 6 4 0 1483.35 1358.50 5.16 o 7 4 0 5.30 6.14 0.19 o 8 4 0 23.65 16.69 0.34 o 9 4 0 53.50 54.29 0.91 o 10 4 0 186.52 176.13 2.78 o 11 4 0 837.95 826.79 5.43 o 12 4 0 122.63 120.63 4.68 o 13 4 0 20.06 12.22 0.31 o 14 4 0 16.04 15.66 0.43 o 15 4 0 27.02 26.42 0.83 o 16 4 0 1.02 1.45 0.18 o 1 5 0 573.89 569.89 2.93 o 2 5 0 2.20 3.90 0.92 o 3 5 0 259.25 270.21 2.13 o 4 5 0 39.06 31.26 2.28 o 5 5 0 10.45 9.37 0.20 o 6 5 0 72.40 80.16 1.39 o 7 5 0 464.64 418.28 3.32 o 8 5 0 49.88 52.71 0.92 o 9 5 0 179.73 164.98 4.05 o 10 5 0 80.13 82.22 1.95 o 11 5 0 34.27 28.82 0.66 o 12 5 0 29.55 32.93 0.66 o 13 5 0 2.76 1.58 0.19 o 14 5 0 17.53 14.44 0.44 o 15 5 0 1.81 2.16 0.21 o 0 6 0 135.28 125.02 3.44 o 1 6 0 106.93 112.61 1.51 o 2 6 0 1228.47 1283.61 5.24 o 3 6 0 138.65 123.81 1.68 o 4 6 0 46.19 56.99 1.24 o 5 6 0 365.56 365.60 3.07 o 6 6 0 399.37 426.57 4.50 o 7 6 0 29.45 28.80 0.58 o 8 6 0 100.82 102.43 2.07 o 9 6 0 3.20 3.12 0.93 o 10 6 0 2.32 2.42 0.57 o 11 6 0 104.65 104.98 5.83 o 12 6 0 37.59 45.51 0.89 o 13 6 0 0.22 0.25 0.49 o 14 6 0 0.83 -0.03 0.45 o 1 7 0 113.86 120.29 3.80 o 2 7 0 592.74 640.54 4.19 o 3 7 0 193.09 188.62 2.33 o 4 7 0 2.56 4.67 0.90 o 5 7 0 105.60 108.84 4.08 o 6 7 0 27.59 25.45 0.96 o 7 7 0 3.87 5.55 1.60 o 8 7 0 282.32 331.12 12.56 o 9 7 0 228.09 225.73 2.93 o 10 7 0 10.85 7.67 0.30 o 11 7 0 61.76 60.97 1.02 o 12 7 0 1.40 2.42 0.27 o 13 7 0 50.44 48.57 1.04 o 14 7 0 21.89 18.89 0.54 o 0 8 0 856.94 917.43 8.32 o 1 8 0 30.98 32.69 0.88 o 2 8 0 2.61 4.51 1.50 o 3 8 0 27.79 24.28 0.51 o 4 8 0 20.75 24.13 2.11 o 5 8 0 17.13 14.22 0.73 o 6 8 0 1.90 3.03 0.44 o 7 8 0 17.80 17.42 0.39 o 8 8 0 38.76 39.91 3.57 o 9 8 0 39.54 40.57 0.90 o 10 8 0 23.01 25.84 0.65 o 11 8 0 25.77 22.92 0.84 o 12 8 0 4.07 4.77 0.26 o 13 8 0 2.65 2.14 0.20 o 1 9 0 0.63 1.18 0.23 o 2 9 0 2.45 3.62 0.34 o 3 9 0 0.37 0.68 0.21 o 4 9 0 18.66 19.73 0.43 o 5 9 0 7.49 7.52 0.86 o 6 9 0 8.25 9.20 1.41 o 7 9 0 22.96 21.60 0.43 o 8 9 0 15.58 11.00 0.29 o 9 9 0 10.47 9.37 0.36 o 10 9 0 0.05 -0.18 0.49 o 11 9 0 7.63 7.45 0.28 o 12 9 0 0.51 -0.03 0.14 o 0 10 0 0.94 1.03 0.25 o 1 10 0 26.10 22.86 0.84 o 2 10 0 94.05 102.80 2.04 o 3 10 0 39.61 38.96 1.19 o 4 10 0 31.23 32.98 2.36 o 5 10 0 135.68 141.22 2.59 o 6 10 0 15.19 14.26 0.31 o 7 10 0 8.34 7.19 0.32 o 8 10 0 26.28 26.55 0.69 o 9 10 0 6.44 5.48 0.25 o 10 10 0 8.34 11.75 0.33 o 1 11 0 5.43 6.04 0.24 o 2 11 0 63.46 64.08 1.03 o 3 11 0 64.29 60.52 1.38 o 4 11 0 14.40 13.77 0.42 o 5 11 0 3.79 2.73 0.26 o 6 11 0 1.07 2.03 0.23 o 7 11 0 10.01 11.30 0.39 o 8 11 0 14.17 14.28 0.41 o 0 12 0 32.23 34.76 0.94 o 1 12 0 6.32 7.71 0.32 o 2 12 0 0.48 0.69 0.20 o 3 12 0 0.37 -0.11 0.34 o 4 12 0 0.03 0.30 0.17 o 5 12 0 4.41 5.59 0.22 o 6 12 0 4.84 3.87 0.22 o -17 1 1 122.76 110.91 1.98 o -16 1 1 3.28 2.58 0.29 o -15 1 1 168.88 184.04 6.68 o -14 1 1 348.45 378.26 7.90 o -13 1 1 6.93 7.03 1.14 o -12 1 1 598.97 653.96 13.18 o -11 1 1 211.60 222.50 3.35 o -10 1 1 42.11 49.38 4.06 o -9 1 1 0.29 1.84 0.74 o -8 1 1 89.23 97.20 2.68 o -7 1 1 158.60 159.31 7.00 o -6 1 1 14.13 24.09 0.99 o -5 1 1 1575.01 1741.51 81.33 o -4 1 1 477.78 460.99 35.64 o -3 1 1 7362.75 6857.67 68.41 o -2 1 1 5980.67 5848.99 54.73 o -1 1 1 7475.78 7279.24 28.61 o 0 1 1 1076.74 1286.73 74.87 o 1 1 1 939.22 934.59 89.56 o 2 1 1 392.43 464.78 40.82 o 3 1 1 7400.33 7442.64 667.48 o 4 1 1 3872.26 3606.34 67.66 o 5 1 1 4295.32 4686.46 338.90 o 6 1 1 283.91 283.42 10.57 o 7 1 1 694.23 650.51 8.30 o 8 1 1 101.46 88.67 3.43 o 9 1 1 234.10 256.53 2.57 o 10 1 1 6.86 4.59 0.22 o 11 1 1 63.56 68.20 1.12 o 12 1 1 176.88 168.15 8.09 o 13 1 1 46.12 49.59 1.68 o 14 1 1 40.37 49.72 1.64 o 15 1 1 25.19 27.63 0.89 o 16 1 1 0.58 0.34 0.19 o -17 2 1 17.16 15.30 0.44 o -16 2 1 10.39 8.14 0.34 o -15 2 1 35.73 40.12 1.14 o -14 2 1 307.64 330.96 10.55 o -13 2 1 78.06 81.38 3.32 o -12 2 1 21.70 16.84 0.39 o -11 2 1 330.43 320.32 11.10 o -10 2 1 148.64 148.24 4.90 o -9 2 1 247.55 236.17 11.25 o -8 2 1 80.51 61.77 5.05 o -7 2 1 65.62 64.05 2.14 o -6 2 1 6.21 2.61 0.57 o -5 2 1 13.59 7.69 0.46 o -4 2 1 71.35 44.93 3.57 o -3 2 1 10693.48 10098.77 207.81 o -2 2 1 5927.41 5450.03 58.06 o -1 2 1 3189.92 2929.94 126.90 o 0 2 1 13828.34 13955.09 427.30 o 1 2 1 13821.69 14259.23 1278.39 o 2 2 1 2257.86 2745.99 159.20 o 3 2 1 1306.29 1318.18 97.89 o 4 2 1 38.59 35.44 4.58 o 5 2 1 869.70 877.84 41.48 o 6 2 1 2.94 12.19 4.49 o 7 2 1 1131.87 1219.19 49.20 o 8 2 1 100.45 107.45 4.52 o 9 2 1 64.01 55.55 0.89 o 10 2 1 316.77 317.78 7.20 o 11 2 1 542.65 557.37 19.15 o 12 2 1 44.08 42.29 1.40 o 13 2 1 9.42 9.75 0.29 o 14 2 1 26.48 22.44 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o -13 4 1 8.77 10.58 0.32 o -12 4 1 27.87 29.35 1.34 o -11 4 1 4.19 5.94 0.25 o -10 4 1 62.17 69.77 1.09 o -9 4 1 321.21 348.06 10.23 o -8 4 1 752.69 756.79 23.00 o -7 4 1 170.49 181.95 2.92 o -6 4 1 12.02 12.01 0.27 o -5 4 1 1242.65 1317.68 35.56 o -4 4 1 495.50 522.33 15.38 o -3 4 1 6.73 12.29 0.26 o -2 4 1 371.69 377.24 14.50 o -1 4 1 664.39 667.28 23.37 o 0 4 1 257.15 234.84 5.39 o 1 4 1 335.81 323.84 11.15 o 2 4 1 36.44 32.58 2.23 o 3 4 1 537.13 547.84 22.74 o 4 4 1 122.11 342.52 212.50 o 5 4 1 2226.13 2384.21 129.84 o 6 4 1 101.06 97.44 4.32 o 7 4 1 193.98 179.85 11.50 o 8 4 1 45.33 32.77 0.99 o 9 4 1 16.67 16.37 0.36 o 10 4 1 0.73 1.69 0.20 o 11 4 1 40.37 47.03 1.11 o 12 4 1 60.94 65.55 1.12 o 13 4 1 1.34 0.65 0.24 o 14 4 1 6.93 7.95 0.33 o 15 4 1 0.79 0.60 0.18 o -15 5 1 4.18 3.56 0.25 o -14 5 1 29.65 32.67 0.99 o -13 5 1 99.74 105.20 4.99 o -12 5 1 63.30 58.81 1.07 o -11 5 1 63.85 72.40 2.61 o -10 5 1 128.82 134.23 2.57 o -9 5 1 241.87 232.39 2.72 o -8 5 1 389.69 394.82 6.64 o 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14.95 o -1 6 1 8.71 9.04 0.66 o 0 6 1 111.41 101.04 1.42 o 1 6 1 15.57 23.82 0.53 o 2 6 1 14.74 20.60 2.97 o 3 6 1 78.23 89.20 3.00 o 4 6 1 169.87 179.96 6.52 o 5 6 1 198.50 188.40 9.11 o 6 6 1 145.65 151.47 8.24 o 7 6 1 82.03 71.94 2.58 o 8 6 1 35.27 32.95 0.67 o 9 6 1 51.57 46.85 2.39 o 10 6 1 212.12 187.95 11.45 o 11 6 1 17.06 17.13 0.54 o 12 6 1 89.00 89.88 2.30 o 13 6 1 5.49 6.25 0.32 o 14 6 1 0.12 0.46 0.15 o -14 7 1 1.02 1.22 0.18 o -13 7 1 17.55 19.58 0.62 o -12 7 1 30.92 30.96 0.83 o -11 7 1 18.74 16.73 0.39 o -10 7 1 16.68 12.91 0.63 o -9 7 1 12.73 19.73 0.50 o -8 7 1 1.24 2.20 0.23 o -7 7 1 2.05 3.47 0.86 o -6 7 1 7.45 5.18 0.26 o -5 7 1 1.70 1.59 0.16 o -4 7 1 113.26 118.04 1.89 o -3 7 1 0.39 4.59 0.33 o -2 7 1 10.92 10.55 0.31 o -1 7 1 153.53 163.86 11.21 o 0 7 1 49.18 50.90 1.10 o 1 7 1 0.14 0.54 0.54 o 2 7 1 16.29 15.81 2.74 o 3 7 1 0.67 1.28 0.48 o 4 7 1 39.60 48.13 0.89 o 5 7 1 32.30 32.96 1.66 o 6 7 1 2.74 10.93 6.73 o 7 7 1 10.15 12.59 0.34 o 8 7 1 105.73 89.52 3.42 o 9 7 1 0.99 1.43 0.36 o 10 7 1 21.99 21.86 0.47 o 11 7 1 3.77 5.49 0.29 o 12 7 1 0.29 1.03 0.20 o 13 7 1 2.68 5.03 0.23 o -13 8 1 0.03 0.41 0.18 o -12 8 1 1.23 1.60 0.21 o -11 8 1 2.12 2.84 0.28 o -10 8 1 28.93 32.37 1.17 o -9 8 1 0.47 2.03 0.88 o -8 8 1 96.39 104.57 2.02 o -7 8 1 0.68 2.08 0.37 o -6 8 1 394.93 408.20 3.96 o -5 8 1 113.01 109.30 3.53 o -4 8 1 264.32 284.19 3.21 o -3 8 1 25.13 28.64 1.27 o -2 8 1 110.63 126.51 2.66 o -1 8 1 131.71 152.73 4.92 o 0 8 1 44.16 46.23 0.65 o 1 8 1 160.34 172.95 9.44 o 2 8 1 160.03 163.32 9.30 o 3 8 1 197.52 195.20 4.97 o 4 8 1 1.52 3.08 0.44 o 5 8 1 112.27 123.49 2.48 o 6 8 1 86.36 86.93 1.49 o 7 8 1 4.82 3.23 0.23 o 8 8 1 18.72 14.50 0.34 o 9 8 1 0.05 -0.01 0.19 o 10 8 1 2.63 3.93 0.26 o 11 8 1 13.17 14.85 0.40 o 12 8 1 1.86 1.74 0.17 o -12 9 1 22.67 22.90 0.63 o -11 9 1 20.14 22.92 0.74 o -10 9 1 2.90 3.31 0.27 o -9 9 1 0.56 0.19 0.20 o -8 9 1 18.73 17.24 0.77 o -7 9 1 19.41 23.56 0.52 o -6 9 1 16.65 14.61 0.72 o -5 9 1 37.35 49.51 1.05 o 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