#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/60/2236046.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_2236046_Fobs loop_ _publ_author_name 'Purandara, H.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; N-(4-Methylphenylsulfonyl)maleamic acid ; _journal_coeditor_code ZL2493 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2499 _journal_volume 68 _journal_year 2012 _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 108.403 _cell_angle_gamma 90.000 _cell_length_a 10.2652 _cell_length_b 11.9064 _cell_length_c 10.2416 _exptl_crystal_F_000 560.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file zl2493Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' PSM5 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.67 _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 2 0 0 3805.71 3924.28 22.94 o 3 0 0 10264.09 9791.74 45.93 o 5 0 0 2996.76 3155.57 14.47 o 6 0 0 2644.97 2711.68 8.21 o 7 0 0 19.39 31.91 1.28 o 8 0 0 59.36 58.79 1.74 o 9 0 0 61.07 63.76 1.91 o 10 0 0 17.31 16.89 1.16 o 11 0 0 287.13 289.21 3.77 o 12 0 0 40.10 40.54 1.69 o 3 1 0 634.55 705.30 9.22 o 4 1 0 1943.25 1835.72 10.45 o 5 1 0 1613.71 1555.83 3.27 o 6 1 0 195.13 197.46 1.63 o 7 1 0 188.61 175.78 1.71 o 8 1 0 96.79 96.28 1.27 o 9 1 0 3.44 4.73 0.70 o 10 1 0 39.07 42.11 1.17 o 11 1 0 19.34 19.95 1.13 o 12 1 0 61.56 68.33 1.49 o 0 2 0 2633.11 2559.82 17.99 o 1 2 0 578.60 586.87 2.44 o 2 2 0 18.77 10.58 0.86 o 3 2 0 2732.45 2615.30 2.88 o 4 2 0 5.17 5.93 0.30 o 5 2 0 1327.68 1385.73 5.93 o 6 2 0 1.32 2.32 0.37 o 7 2 0 6.71 5.48 0.62 o 8 2 0 132.84 132.52 1.53 o 9 2 0 54.97 33.28 1.01 o 10 2 0 109.37 116.22 1.65 o 11 2 0 51.71 59.20 3.59 o 12 2 0 25.94 26.50 1.83 o 1 3 0 3214.37 3021.66 9.15 o 2 3 0 909.91 877.11 2.32 o 3 3 0 5.22 5.65 0.41 o 4 3 0 576.88 566.61 4.68 o 5 3 0 83.07 84.49 0.73 o 6 3 0 19.97 22.27 0.58 o 7 3 0 396.59 375.69 2.61 o 8 3 0 79.05 64.02 1.14 o 9 3 0 91.41 97.27 1.87 o 10 3 0 147.91 143.73 2.38 o 11 3 0 28.04 25.69 1.55 o 0 4 0 8442.42 7709.51 46.31 o 1 4 0 1501.32 1418.10 3.00 o 2 4 0 1481.60 1454.97 3.39 o 3 4 0 232.27 196.16 0.92 o 4 4 0 845.37 904.38 7.29 o 5 4 0 92.09 83.04 0.94 o 6 4 0 553.73 536.51 2.35 o 7 4 0 171.70 170.44 2.06 o 8 4 0 135.20 118.20 1.92 o 9 4 0 137.66 141.82 2.21 o 10 4 0 106.05 101.67 2.15 o 11 4 0 182.66 177.80 3.59 o 1 5 0 799.01 772.03 4.85 o 2 5 0 300.35 256.61 1.40 o 3 5 0 178.95 165.34 0.86 o 4 5 0 418.61 384.77 1.85 o 5 5 0 136.09 127.57 1.19 o 6 5 0 447.63 417.69 6.67 o 7 5 0 218.99 214.81 2.29 o 8 5 0 223.45 218.39 2.54 o 9 5 0 3.02 4.34 1.11 o 10 5 0 72.83 80.27 3.50 o 11 5 0 54.31 50.07 1.86 o 0 6 0 6.27 9.82 0.34 o 1 6 0 8.20 11.67 0.36 o 2 6 0 264.80 289.42 2.19 o 3 6 0 27.78 37.55 0.55 o 4 6 0 149.38 151.56 1.30 o 5 6 0 374.89 386.90 4.75 o 6 6 0 298.61 306.52 2.01 o 7 6 0 272.08 256.33 2.18 o 8 6 0 21.90 22.86 1.31 o 9 6 0 40.85 40.08 2.50 o 10 6 0 3.05 1.95 1.85 o 11 6 0 112.32 115.34 3.27 o 1 7 0 1089.54 1066.27 6.06 o 2 7 0 691.85 613.77 3.93 o 3 7 0 445.57 487.69 2.24 o 4 7 0 135.01 115.11 2.15 o 5 7 0 221.09 200.55 2.00 o 6 7 0 266.45 264.25 1.98 o 7 7 0 374.16 363.26 2.92 o 8 7 0 1.68 1.65 1.19 o 9 7 0 215.83 218.34 3.79 o 10 7 0 129.33 125.20 3.15 o 0 8 0 412.52 420.33 3.81 o 1 8 0 613.12 609.56 6.76 o 2 8 0 249.31 251.38 2.78 o 3 8 0 740.25 704.09 2.47 o 4 8 0 12.07 14.36 0.70 o 5 8 0 63.93 61.77 1.30 o 6 8 0 106.18 105.25 1.83 o 7 8 0 0.79 0.04 0.89 o 8 8 0 426.34 414.24 4.73 o 9 8 0 107.04 106.38 3.00 o 10 8 0 70.62 68.85 2.90 o 1 9 0 1031.51 1037.73 6.52 o 2 9 0 39.81 35.46 0.91 o 3 9 0 6.07 4.78 0.70 o 4 9 0 259.33 253.76 2.99 o 5 9 0 856.09 834.63 6.74 o 6 9 0 611.26 616.25 3.73 o 7 9 0 8.23 8.38 1.09 o 8 9 0 10.38 8.24 1.70 o 9 9 0 0.97 -0.17 1.76 o 0 10 0 583.31 577.09 5.18 o 1 10 0 22.58 23.54 0.94 o 2 10 0 85.85 88.27 1.60 o 3 10 0 240.59 238.12 2.30 o 4 10 0 217.97 219.63 6.81 o 5 10 0 144.23 140.92 3.08 o 6 10 0 120.52 116.52 5.14 o 7 10 0 19.16 19.95 1.19 o 8 10 0 10.49 9.95 1.80 o 9 10 0 13.02 9.88 1.93 o 1 11 0 340.86 355.44 2.50 o 2 11 0 28.99 23.51 1.19 o 3 11 0 43.14 37.77 1.09 o 4 11 0 0.28 0.68 1.07 o 5 11 0 110.46 104.79 2.94 o 6 11 0 0.39 0.58 1.67 o 7 11 0 0.17 -0.80 1.71 o 0 12 0 58.70 49.01 1.54 o 1 12 0 64.45 58.58 1.33 o 2 12 0 28.75 27.29 1.07 o 3 12 0 22.88 21.13 1.36 o 4 12 0 2.61 4.08 1.17 o 5 12 0 4.47 4.14 1.70 o 6 12 0 0.11 -0.59 1.54 o 7 12 0 14.76 14.30 2.17 o 1 13 0 16.17 15.38 1.24 o 2 13 0 1.72 0.56 1.47 o 3 13 0 14.29 12.30 1.32 o 4 13 0 100.83 104.84 6.93 o 5 13 0 8.48 8.09 1.67 o 0 14 0 4.34 4.81 1.69 o 1 14 0 12.48 12.48 1.24 o 2 14 0 28.11 26.90 1.51 o 3 14 0 13.77 17.79 2.30 o 4 14 0 2.20 -0.51 2.03 o -12 1 1 6.59 8.68 1.23 o -11 1 1 57.72 51.03 2.24 o -10 1 1 2.22 1.14 0.93 o -9 1 1 41.09 43.80 1.14 o -8 1 1 1.44 0.60 0.69 o -7 1 1 34.91 33.34 0.88 o -6 1 1 486.86 570.31 5.22 o -5 1 1 399.20 439.25 3.87 o -4 1 1 1260.54 1365.41 7.10 o -3 1 1 329.92 334.99 3.76 o -2 1 1 3320.49 3133.92 6.49 o -1 1 1 4046.38 4056.10 23.07 o 1 1 1 181.42 184.52 0.73 o 2 1 1 17.21 13.94 0.63 o 3 1 1 5366.90 5376.21 24.28 o 4 1 1 105.57 100.11 0.70 o 5 1 1 441.95 466.00 4.58 o 6 1 1 13.76 8.44 0.60 o 7 1 1 602.06 608.86 7.90 o 8 1 1 73.98 59.60 1.32 o 9 1 1 7.10 3.61 1.10 o 10 1 1 0.82 1.69 1.20 o 11 1 1 9.12 8.83 1.30 o -12 2 1 9.80 6.74 2.13 o -11 2 1 10.62 10.86 1.67 o -10 2 1 68.25 60.14 1.60 o -9 2 1 23.75 17.14 0.87 o -8 2 1 44.43 40.16 1.56 o -7 2 1 37.90 40.52 1.44 o -6 2 1 9.58 11.66 0.49 o -5 2 1 221.11 246.87 1.56 o -4 2 1 1162.50 1223.99 4.65 o -3 2 1 63.64 52.74 0.51 o -2 2 1 56.74 58.16 1.19 o -1 2 1 293.95 318.92 1.97 o 0 2 1 900.45 844.27 2.65 o 1 2 1 73.56 62.90 0.49 o 2 2 1 272.95 263.58 1.98 o 3 2 1 685.05 706.24 4.52 o 4 2 1 0.12 -0.01 0.34 o 5 2 1 116.06 130.99 2.28 o 6 2 1 8.62 8.65 0.78 o 7 2 1 552.19 534.84 3.40 o 8 2 1 252.57 235.33 2.53 o 9 2 1 102.62 106.13 1.97 o 10 2 1 12.14 14.01 2.87 o 11 2 1 0.01 2.99 1.54 o -12 3 1 60.12 65.20 2.84 o -11 3 1 2.25 2.46 1.33 o -10 3 1 102.30 88.98 1.89 o -9 3 1 108.55 112.50 1.87 o -8 3 1 380.67 368.43 4.31 o -7 3 1 299.31 305.17 3.00 o -6 3 1 506.39 497.07 1.71 o -5 3 1 12.16 7.63 0.39 o -4 3 1 3.78 5.15 0.29 o -3 3 1 1414.14 1459.03 5.08 o -2 3 1 3.60 3.02 0.21 o -1 3 1 15793.89 14600.45 81.60 o 0 3 1 1622.35 1566.54 2.39 o 1 3 1 241.98 247.37 1.67 o 2 3 1 1259.08 1326.73 6.28 o 3 3 1 2454.64 2568.41 5.06 o 4 3 1 944.43 980.65 4.79 o 5 3 1 333.61 334.52 3.10 o 6 3 1 77.30 82.61 1.26 o 7 3 1 341.92 318.80 3.69 o 8 3 1 4.94 10.51 2.80 o 9 3 1 31.40 27.40 1.39 o 10 3 1 96.99 90.56 2.15 o 11 3 1 36.42 42.90 1.96 o -12 4 1 11.39 10.72 1.96 o -11 4 1 3.79 3.69 1.58 o -10 4 1 19.76 19.08 1.32 o -9 4 1 1.54 1.57 0.94 o -8 4 1 2.71 2.54 1.00 o -7 4 1 192.74 184.96 2.06 o -6 4 1 62.73 61.81 0.73 o -5 4 1 329.53 334.86 1.58 o -4 4 1 59.58 52.15 0.41 o -3 4 1 192.51 214.68 1.55 o -2 4 1 82.70 97.50 1.41 o -1 4 1 4253.72 4016.52 20.74 o 0 4 1 17.96 18.87 0.26 o 1 4 1 1.51 5.11 0.21 o 2 4 1 689.24 729.33 5.91 o 3 4 1 14.09 18.60 0.65 o 4 4 1 230.03 227.59 3.31 o 5 4 1 20.96 31.69 0.97 o 6 4 1 0.36 0.62 0.52 o 7 4 1 324.51 303.33 2.78 o 8 4 1 0.06 1.35 1.08 o 9 4 1 2.37 1.11 1.20 o 10 4 1 41.77 39.07 2.89 o 11 4 1 0.37 1.09 1.53 o -11 5 1 16.60 16.04 1.98 o -10 5 1 86.60 82.51 2.53 o -9 5 1 55.07 55.65 1.57 o -8 5 1 620.88 588.51 5.29 o -7 5 1 70.95 71.82 1.13 o -6 5 1 0.40 0.68 0.59 o -5 5 1 7.56 6.75 0.53 o -4 5 1 481.97 502.16 1.47 o -3 5 1 127.76 136.43 0.86 o -2 5 1 107.95 126.25 1.08 o -1 5 1 617.57 652.20 2.16 o 0 5 1 622.31 690.78 2.93 o 1 5 1 4.66 7.41 0.44 o 2 5 1 130.49 155.80 0.86 o 3 5 1 493.31 503.74 3.62 o 4 5 1 1114.41 1097.69 3.21 o 5 5 1 61.44 64.60 0.97 o 6 5 1 103.30 94.56 1.19 o 7 5 1 62.51 62.33 1.58 o 8 5 1 6.55 8.19 1.18 o 9 5 1 2.51 0.73 1.21 o 10 5 1 36.27 35.24 1.78 o 11 5 1 10.21 16.26 6.40 o -11 6 1 20.24 27.34 2.10 o -10 6 1 132.10 139.08 3.08 o -9 6 1 112.40 110.17 2.67 o -8 6 1 35.88 41.66 1.91 o -7 6 1 133.16 129.49 1.46 o -6 6 1 1449.41 1391.42 11.61 o -5 6 1 90.04 89.88 1.08 o -4 6 1 276.21 292.71 1.54 o -3 6 1 11.10 20.32 0.52 o -2 6 1 1546.54 1641.58 6.24 o -1 6 1 109.60 114.59 0.90 o 0 6 1 1.84 5.45 0.25 o 1 6 1 345.78 410.42 1.88 o 2 6 1 50.71 49.63 0.48 o 3 6 1 475.78 478.84 2.42 o 4 6 1 366.27 410.73 2.11 o 5 6 1 70.86 78.06 1.32 o 6 6 1 78.99 73.88 1.16 o 7 6 1 69.65 71.91 1.71 o 8 6 1 492.05 476.11 12.24 o 9 6 1 35.89 32.51 1.60 o 10 6 1 8.55 5.81 1.48 o -11 7 1 97.46 94.66 3.17 o -10 7 1 9.64 10.52 2.01 o -9 7 1 54.56 56.88 2.30 o -8 7 1 386.01 393.08 4.36 o -7 7 1 16.95 16.37 1.73 o -6 7 1 32.50 31.71 1.46 o -5 7 1 681.10 683.12 7.11 o -4 7 1 34.45 42.27 0.68 o -3 7 1 111.48 103.46 0.91 o -2 7 1 23.44 28.63 0.58 o -1 7 1 54.05 64.69 0.95 o 0 7 1 855.71 814.65 2.09 o 1 7 1 397.51 429.75 1.80 o 2 7 1 60.70 49.57 0.65 o 3 7 1 89.26 88.13 2.11 o 4 7 1 112.56 114.85 2.89 o 5 7 1 441.72 426.76 3.61 o 6 7 1 1.21 1.12 0.71 o 7 7 1 137.87 126.14 2.08 o 8 7 1 0.96 1.33 1.20 o 9 7 1 7.16 7.59 2.00 o 10 7 1 38.43 31.64 1.89 o -10 8 1 21.66 25.03 2.25 o -9 8 1 217.83 213.16 3.79 o -8 8 1 86.59 81.29 2.36 o -7 8 1 60.75 59.40 1.44 o -6 8 1 26.64 30.67 1.44 o -5 8 1 181.72 176.00 2.10 o -4 8 1 121.87 115.14 1.07 o -3 8 1 15.89 14.04 0.60 o -2 8 1 227.09 193.82 1.24 o -1 8 1 370.48 388.03 2.60 o 0 8 1 290.47 295.40 1.83 o 1 8 1 95.69 94.70 1.13 o 2 8 1 218.63 240.91 1.43 o 3 8 1 480.99 482.07 5.01 o 4 8 1 339.03 335.65 2.46 o 5 8 1 87.38 81.23 1.50 o 6 8 1 8.23 9.11 0.86 o 7 8 1 157.63 156.14 1.82 o 8 8 1 39.06 39.53 1.71 o 9 8 1 82.57 82.74 2.71 o -9 9 1 72.71 65.98 2.55 o -8 9 1 43.50 42.26 2.01 o -7 9 1 55.46 56.71 1.50 o -6 9 1 36.75 37.60 1.25 o -5 9 1 98.85 103.31 2.97 o -4 9 1 0.86 1.74 0.68 o -3 9 1 130.06 130.75 1.44 o -2 9 1 40.54 45.16 1.03 o -1 9 1 290.24 285.02 2.45 o 0 9 1 28.35 29.03 0.88 o 1 9 1 35.35 39.85 0.96 o 2 9 1 327.68 325.04 2.04 o 3 9 1 186.26 184.47 3.65 o 4 9 1 210.32 215.26 8.41 o 5 9 1 421.21 420.24 7.00 o 6 9 1 16.19 18.38 1.20 o 7 9 1 1.41 3.37 1.00 o 8 9 1 161.38 158.78 3.34 o 9 9 1 46.94 48.68 2.40 o -9 10 1 1.66 1.85 1.47 o -8 10 1 3.92 3.40 1.64 o -7 10 1 1.83 2.19 1.04 o -6 10 1 30.04 28.37 1.18 o -5 10 1 41.68 41.97 2.44 o -4 10 1 45.63 46.33 1.77 o -3 10 1 248.73 229.81 4.46 o -2 10 1 193.80 184.83 1.78 o -1 10 1 3.23 4.34 1.53 o 0 10 1 583.68 565.88 3.17 o 1 10 1 541.43 504.51 5.62 o 2 10 1 14.95 18.08 1.00 o 3 10 1 116.38 103.98 1.73 o 4 10 1 561.23 548.28 5.38 o 5 10 1 0.19 1.25 1.42 o 6 10 1 136.69 138.03 3.08 o 7 10 1 43.72 44.80 1.43 o 8 10 1 9.08 9.22 1.84 o -8 11 1 38.72 35.21 2.13 o -7 11 1 0.49 -0.56 1.74 o -6 11 1 77.08 80.35 2.73 o -5 11 1 204.58 203.70 5.65 o -4 11 1 26.57 20.64 1.25 o -3 11 1 269.92 253.86 2.16 o -2 11 1 2.98 1.96 0.78 o -1 11 1 175.09 166.01 1.84 o 0 11 1 199.97 183.53 2.33 o 1 11 1 48.00 49.77 1.57 o 2 11 1 766.64 771.57 3.49 o 3 11 1 151.58 149.28 5.33 o 4 11 1 4.28 7.48 1.77 o 5 11 1 127.66 133.45 3.20 o 6 11 1 173.53 175.91 3.66 o 7 11 1 40.13 39.38 2.18 o -7 12 1 153.77 158.96 3.71 o -6 12 1 7.11 5.54 1.83 o -5 12 1 78.15 75.45 2.56 o -4 12 1 68.76 67.28 1.78 o -3 12 1 3.77 3.25 0.86 o -2 12 1 230.79 228.27 2.22 o -1 12 1 25.25 20.84 1.05 o 0 12 1 0.04 1.76 1.12 o 1 12 1 226.37 234.89 3.59 o 2 12 1 1.31 4.24 1.83 o 3 12 1 188.77 201.32 5.81 o 4 12 1 83.16 83.97 2.81 o 5 12 1 37.67 35.06 2.37 o 6 12 1 37.31 41.03 2.51 o -6 13 1 22.66 24.78 2.33 o -5 13 1 0.13 1.45 2.07 o -4 13 1 0.29 -0.25 1.27 o -3 13 1 43.11 39.91 2.51 o -2 13 1 0.67 -0.27 0.97 o -1 13 1 22.16 20.96 1.12 o 0 13 1 0.24 1.11 1.06 o 1 13 1 0.91 2.15 1.13 o 2 13 1 115.89 115.61 3.14 o 3 13 1 8.10 4.44 1.73 o 4 13 1 58.75 55.06 2.49 o 5 13 1 55.93 57.63 2.72 o -4 14 1 15.10 15.69 1.44 o -3 14 1 72.93 72.03 1.99 o -2 14 1 121.67 125.67 1.90 o -1 14 1 11.79 10.75 1.28 o 0 14 1 15.30 14.54 1.31 o 1 14 1 0.51 0.71 1.48 o 2 14 1 35.63 43.91 2.65 o 3 14 1 11.22 13.32 1.99 o -12 0 2 38.02 38.13 2.03 o -11 0 2 54.30 56.51 2.07 o -10 0 2 31.98 38.98 1.61 o -9 0 2 423.97 433.57 4.01 o -8 0 2 23.43 31.10 1.38 o -7 0 2 619.12 585.62 3.95 o -6 0 2 1978.08 1964.84 6.59 o -5 0 2 136.31 154.30 1.81 o -4 0 2 6605.70 6176.90 40.83 o -3 0 2 154.37 173.47 1.53 o -2 0 2 1270.00 1220.11 3.08 o -1 0 2 2273.82 2446.47 5.50 o 0 0 2 661.76 688.26 2.55 o 1 0 2 3046.35 2992.12 6.55 o 2 0 2 10347.33 10443.55 59.41 o 3 0 2 146.58 122.42 1.83 o 4 0 2 1356.83 1344.37 6.31 o 5 0 2 1480.86 1429.29 17.80 o 6 0 2 235.00 230.32 3.40 o 7 0 2 128.94 115.34 2.88 o 8 0 2 337.80 344.16 4.76 o 9 0 2 12.03 7.67 2.20 o 10 0 2 99.51 108.95 3.55 o 11 0 2 36.37 24.14 2.62 o -12 1 2 57.78 49.53 2.11 o -11 1 2 54.06 46.57 1.22 o -10 1 2 2.89 7.10 0.84 o -9 1 2 150.31 125.99 2.02 o -8 1 2 620.16 609.40 3.25 o -7 1 2 2.99 2.21 0.60 o -6 1 2 14.54 20.90 0.86 o -5 1 2 3653.60 3741.74 5.98 o -4 1 2 127.96 124.99 1.01 o -3 1 2 2593.42 2575.93 6.90 o -2 1 2 2670.11 2614.99 5.51 o -1 1 2 5574.10 6075.54 71.93 o 0 1 2 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