#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/45/2224570.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_2224570_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Foro, Sabine' 'Suchetan, P. A.' 'Fuess, Hartmut' _publ_section_title ; N,N'-Bis(phenylsulfonyl)maleamide ; _journal_coeditor_code BT5141 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o187 _journal_volume 66 _journal_year 2010 _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 101.170 _cell_angle_gamma 90.000 _cell_length_a 8.5820 _cell_length_b 5.1464 _cell_length_c 19.6910 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8002 _[local]_cod_data_source_file bt5141Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NASMA1 P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.24 _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 0 124.28 140.20 1.12 o 3 0 0 342.40 376.51 2.34 o 4 0 0 4302.31 4350.77 8.12 o 5 0 0 313.39 286.69 2.85 o 6 0 0 460.03 422.78 2.56 o 7 0 0 180.24 165.61 2.96 o 8 0 0 236.30 220.08 3.72 o 9 0 0 95.07 90.31 2.82 o 10 0 0 98.39 115.47 3.25 o 1 1 0 10159.75 9256.05 27.44 o 2 1 0 5.27 14.67 0.26 o 3 1 0 171.16 143.12 2.97 o 4 1 0 188.37 243.11 1.21 o 5 1 0 278.79 324.55 3.99 o 6 1 0 52.13 57.05 1.31 o 7 1 0 39.82 41.10 1.01 o 8 1 0 316.86 314.09 11.03 o 9 1 0 149.40 135.78 2.33 o 10 1 0 5.21 6.15 1.17 o 0 2 0 235.23 240.42 1.39 o 1 2 0 962.17 1016.69 3.69 o 2 2 0 106.55 103.13 1.05 o 3 2 0 56.33 46.93 1.13 o 4 2 0 30.91 35.47 0.77 o 5 2 0 180.89 177.11 1.28 o 6 2 0 7.45 5.65 0.80 o 7 2 0 312.46 295.87 2.31 o 8 2 0 28.44 23.75 1.17 o 9 2 0 0.10 1.01 0.99 o 10 2 0 3.89 3.63 1.82 o 1 3 0 9.65 11.80 0.31 o 2 3 0 133.26 157.14 1.39 o 3 3 0 32.40 38.30 1.28 o 4 3 0 64.86 64.87 1.50 o 5 3 0 40.38 41.49 1.06 o 6 3 0 51.88 54.11 1.54 o 7 3 0 1.33 -0.08 1.01 o 8 3 0 29.61 27.10 1.39 o 9 3 0 3.41 1.94 1.17 o 0 4 0 59.75 51.19 2.42 o 1 4 0 45.99 40.36 1.56 o 2 4 0 14.06 15.27 0.96 o 3 4 0 74.06 69.85 1.32 o 4 4 0 35.30 32.72 1.43 o 5 4 0 1.77 2.35 0.77 o 6 4 0 38.08 40.23 3.48 o 7 4 0 8.00 6.49 1.25 o 8 4 0 21.17 15.83 1.39 o 1 5 0 1.72 0.26 0.92 o 2 5 0 97.34 90.33 1.60 o 3 5 0 190.58 181.76 2.67 o 4 5 0 0.01 -0.74 1.14 o 5 5 0 45.04 39.67 1.66 o 6 5 0 3.00 -0.04 1.88 o 0 6 0 54.47 55.23 2.63 o 1 6 0 8.61 13.97 1.46 o 2 6 0 29.22 29.94 1.26 o 3 6 0 0.16 -1.22 1.22 o -10 1 1 7.41 6.13 1.20 o -9 1 1 0.00 -0.61 1.04 o -8 1 1 0.04 -0.30 0.92 o -7 1 1 3.14 4.34 0.83 o -6 1 1 291.63 291.49 1.99 o -5 1 1 376.50 415.75 4.10 o -4 1 1 137.65 144.30 1.21 o -3 1 1 219.47 216.60 1.22 o -2 1 1 543.35 589.07 4.74 o -1 1 1 1646.98 1638.06 3.17 o 0 1 1 97.39 117.63 0.93 o 1 1 1 167.43 148.26 1.50 o 2 1 1 1354.81 1376.49 3.35 o 3 1 1 980.93 1045.22 1.56 o 4 1 1 1313.45 1400.77 4.33 o 5 1 1 784.28 801.91 3.98 o 6 1 1 13.17 14.83 1.18 o 7 1 1 38.78 40.62 1.02 o 8 1 1 27.76 30.16 2.07 o 9 1 1 61.89 65.73 1.81 o 10 1 1 64.60 57.64 1.87 o -10 2 1 24.07 21.35 2.07 o -9 2 1 102.43 106.70 2.13 o -8 2 1 0.11 -0.25 1.02 o -7 2 1 9.76 11.07 0.84 o -6 2 1 5.43 4.47 0.63 o -5 2 1 720.57 728.06 2.96 o -4 2 1 290.41 316.44 2.18 o -3 2 1 522.80 496.92 1.81 o -2 2 1 80.48 95.98 0.59 o -1 2 1 173.69 183.12 0.89 o 0 2 1 10.15 5.37 0.23 o 1 2 1 229.94 290.66 1.63 o 2 2 1 116.85 107.77 0.72 o 3 2 1 1570.10 1591.84 7.37 o 4 2 1 29.61 27.42 0.58 o 5 2 1 209.68 190.44 1.33 o 6 2 1 287.64 296.50 4.35 o 7 2 1 39.25 43.22 1.66 o 8 2 1 19.76 19.28 0.98 o 9 2 1 35.93 36.68 1.56 o -9 3 1 14.08 13.44 1.40 o -8 3 1 55.03 51.68 1.69 o -7 3 1 11.07 8.07 1.09 o -6 3 1 350.27 364.70 3.26 o -5 3 1 126.76 123.77 1.52 o -4 3 1 222.37 217.36 1.87 o -3 3 1 66.15 59.62 1.00 o -2 3 1 2064.84 2065.81 8.36 o -1 3 1 98.18 81.83 0.69 o 0 3 1 359.27 343.79 1.71 o 1 3 1 25.73 31.15 0.82 o 2 3 1 61.19 55.19 0.69 o 3 3 1 1181.10 1182.51 6.01 o 4 3 1 189.76 187.58 1.71 o 5 3 1 476.93 483.68 3.39 o 6 3 1 324.14 316.59 5.36 o 7 3 1 125.67 127.94 2.21 o 8 3 1 32.43 34.67 1.50 o 9 3 1 156.82 172.11 2.79 o -8 4 1 66.46 71.98 2.08 o -7 4 1 37.93 37.00 1.58 o -6 4 1 5.78 4.68 1.39 o -5 4 1 108.08 111.08 1.60 o -4 4 1 574.03 570.69 6.11 o -3 4 1 1913.37 1912.93 11.32 o -2 4 1 637.29 649.02 5.22 o -1 4 1 52.42 55.58 1.64 o 0 4 1 150.58 152.67 1.39 o 1 4 1 861.66 857.18 4.47 o 2 4 1 1010.87 1016.67 8.37 o 3 4 1 2.35 3.09 1.19 o 4 4 1 37.90 33.57 1.41 o 5 4 1 3.24 1.51 1.00 o 6 4 1 185.82 186.14 3.88 o 7 4 1 91.89 91.18 2.08 o 8 4 1 29.90 34.66 1.62 o -6 5 1 5.35 2.12 1.65 o -5 5 1 29.41 24.89 2.07 o -4 5 1 1.24 2.47 1.07 o -3 5 1 1.13 0.77 0.86 o -2 5 1 89.81 88.53 2.01 o -1 5 1 217.02 229.73 5.35 o 0 5 1 1.12 0.66 1.17 o 1 5 1 10.71 13.58 1.04 o 2 5 1 262.20 254.27 5.05 o 3 5 1 70.72 74.04 1.49 o 4 5 1 0.17 -0.85 1.12 o 5 5 1 77.32 76.07 5.83 o -3 6 1 4.40 5.96 1.00 o -2 6 1 110.98 118.75 3.00 o -1 6 1 10.73 10.49 1.27 o 0 6 1 22.00 27.30 1.67 o 1 6 1 55.41 60.79 1.95 o 2 6 1 33.98 36.99 1.77 o 3 6 1 0.04 -1.29 1.29 o -10 0 2 0.74 0.74 1.53 o -9 0 2 27.22 24.15 1.90 o -8 0 2 382.08 370.85 4.60 o -7 0 2 769.79 784.45 5.98 o -6 0 2 2791.56 2762.53 10.23 o -5 0 2 14.12 15.81 0.61 o -4 0 2 851.34 1011.88 3.07 o -3 0 2 1597.09 1546.93 6.52 o -2 0 2 16686.83 13705.19 32.76 o 1 0 2 3699.62 3675.16 6.84 o 2 0 2 52.93 88.58 1.00 o 3 0 2 3393.71 3241.95 5.91 o 4 0 2 7.71 2.63 0.34 o 5 0 2 42.88 65.49 0.81 o 6 0 2 55.45 56.14 1.84 o 7 0 2 130.58 134.87 2.78 o 8 0 2 154.24 152.20 3.23 o 9 0 2 323.90 328.42 5.01 o 10 0 2 4.52 2.61 1.76 o -10 1 2 27.22 29.29 1.57 o -9 1 2 21.55 21.31 1.29 o -8 1 2 1.72 1.36 1.11 o -7 1 2 14.26 9.72 0.74 o -6 1 2 399.83 380.53 2.24 o -5 1 2 104.39 94.14 1.07 o -4 1 2 27.51 22.50 0.47 o -3 1 2 904.43 912.44 3.87 o -2 1 2 1466.83 1599.18 4.95 o -1 1 2 3276.77 3259.02 10.31 o 0 1 2 7728.24 7348.66 39.69 o 1 1 2 1105.61 1002.85 1.75 o 2 1 2 317.36 284.28 0.96 o 3 1 2 145.03 170.97 0.81 o 4 1 2 664.04 702.83 2.56 o 5 1 2 10.65 6.80 0.42 o 6 1 2 371.71 358.27 2.63 o 7 1 2 444.38 435.90 3.91 o 8 1 2 265.75 257.28 4.22 o 9 1 2 0.00 0.63 1.66 o 10 1 2 22.24 21.55 1.87 o -10 2 2 17.03 13.74 1.81 o -9 2 2 24.60 21.74 1.88 o -8 2 2 61.79 56.45 1.47 o -7 2 2 271.55 269.44 2.52 o -6 2 2 2.87 1.70 0.64 o -5 2 2 196.60 207.42 1.64 o -4 2 2 362.66 362.08 5.02 o -3 2 2 234.10 236.66 3.20 o -2 2 2 72.98 64.65 0.74 o -1 2 2 533.69 553.98 2.98 o 0 2 2 864.48 856.46 2.22 o 1 2 2 101.99 106.58 1.34 o 2 2 2 371.79 407.34 2.47 o 3 2 2 9.20 13.65 0.58 o 4 2 2 71.83 89.74 1.20 o 5 2 2 16.80 11.97 0.44 o 6 2 2 0.34 1.22 0.87 o 7 2 2 8.81 7.95 0.79 o 8 2 2 182.36 176.18 1.99 o 9 2 2 12.41 11.58 1.27 o -9 3 2 24.12 19.46 1.69 o -8 3 2 9.93 7.47 1.22 o -7 3 2 6.19 4.37 1.03 o -6 3 2 13.65 16.31 2.06 o -5 3 2 16.77 14.04 1.13 o -4 3 2 207.46 209.32 1.50 o -3 3 2 147.96 142.87 1.32 o -2 3 2 0.48 0.69 0.42 o -1 3 2 111.64 116.04 1.79 o 0 3 2 227.54 251.90 1.68 o 1 3 2 1159.43 1233.55 3.73 o 2 3 2 130.42 143.64 1.70 o 3 3 2 0.15 1.70 0.45 o 4 3 2 4.25 4.75 0.69 o 5 3 2 185.96 180.82 3.43 o 6 3 2 89.83 87.42 1.78 o 7 3 2 179.02 168.90 4.78 o 8 3 2 4.90 5.39 1.88 o 9 3 2 11.40 10.51 1.33 o -8 4 2 42.47 41.87 1.71 o -7 4 2 30.45 34.35 1.57 o -6 4 2 0.23 0.17 1.17 o -5 4 2 7.06 11.14 1.22 o -4 4 2 2.80 4.49 0.87 o -3 4 2 44.50 50.82 1.25 o -2 4 2 12.06 12.55 1.07 o -1 4 2 183.78 174.20 1.82 o 0 4 2 165.77 158.87 1.41 o 1 4 2 31.53 32.92 1.24 o 2 4 2 151.49 139.69 1.67 o 3 4 2 206.71 184.75 1.91 o 4 4 2 0.35 -1.12 1.12 o 5 4 2 6.94 5.00 1.10 o 6 4 2 17.26 14.72 1.89 o 7 4 2 0.23 -0.38 1.59 o 8 4 2 0.85 1.43 1.76 o -6 5 2 29.76 30.40 2.51 o -5 5 2 7.26 9.21 2.00 o -4 5 2 24.69 24.17 1.47 o -3 5 2 38.74 33.71 1.17 o -2 5 2 0.01 -0.33 0.87 o -1 5 2 137.62 135.44 1.87 o 0 5 2 241.09 246.38 2.98 o 1 5 2 513.84 503.47 5.37 o 2 5 2 70.79 66.32 1.45 o 3 5 2 2.10 2.57 1.14 o 4 5 2 55.74 52.02 2.79 o 5 5 2 34.04 35.74 2.68 o 6 5 2 49.43 48.00 2.56 o -3 6 2 17.17 21.92 1.50 o -2 6 2 8.14 12.51 1.27 o -1 6 2 28.48 30.99 1.70 o 0 6 2 142.61 125.19 2.48 o 1 6 2 18.74 17.24 2.08 o 2 6 2 8.55 6.18 1.01 o 3 6 2 49.61 45.72 2.11 o -10 1 3 2.74 3.23 1.09 o -9 1 3 25.82 22.85 1.36 o -8 1 3 14.34 11.87 1.08 o -7 1 3 129.31 135.40 1.53 o -6 1 3 138.85 135.80 1.51 o -5 1 3 3.52 1.77 0.45 o -4 1 3 52.99 59.37 0.93 o -3 1 3 2955.18 3079.07 14.92 o -2 1 3 7413.24 7156.02 45.68 o -1 1 3 972.61 1080.19 9.83 o 0 1 3 1753.26 1733.34 4.01 o 1 1 3 40.19 45.96 0.49 o 2 1 3 1625.35 1666.03 6.23 o 3 1 3 1830.07 1862.90 7.01 o 4 1 3 89.53 82.84 0.56 o 5 1 3 238.71 223.07 1.09 o 6 1 3 204.08 214.75 2.45 o 7 1 3 102.91 99.01 1.44 o 8 1 3 169.06 179.32 3.23 o 9 1 3 9.43 12.31 1.85 o 10 1 3 36.75 34.05 1.60 o -10 2 3 9.84 8.97 1.86 o -9 2 3 8.07 5.89 1.73 o -8 2 3 15.98 12.35 1.11 o -7 2 3 99.20 97.33 1.44 o -6 2 3 167.04 173.18 2.14 o -5 2 3 147.57 147.04 1.40 o -4 2 3 89.35 101.78 1.42 o -3 2 3 809.28 863.51 2.72 o -2 2 3 1037.43 1104.92 3.14 o -1 2 3 305.26 306.28 1.31 o 0 2 3 3.73 0.81 0.38 o 1 2 3 442.96 525.97 1.44 o 2 2 3 66.49 67.58 0.78 o 3 2 3 51.65 66.65 0.88 o 4 2 3 69.51 72.33 1.74 o 5 2 3 202.47 207.85 1.94 o 6 2 3 454.50 444.12 2.66 o 7 2 3 24.26 25.10 0.99 o 8 2 3 17.63 18.51 0.97 o 9 2 3 161.96 168.95 2.67 o -9 3 3 54.48 56.04 1.89 o -8 3 3 67.14 80.05 1.97 o -7 3 3 2.78 5.85 1.09 o -6 3 3 407.91 409.33 3.45 o -5 3 3 255.53 256.37 2.66 o -4 3 3 815.55 785.23 5.90 o -3 3 3 1492.17 1505.22 3.77 o -2 3 3 728.58 751.10 6.73 o -1 3 3 10.78 5.36 0.45 o 0 3 3 124.93 135.79 1.46 o 1 3 3 563.92 572.99 2.10 o 2 3 3 148.32 130.76 1.25 o 3 3 3 1233.08 1230.29 3.56 o 4 3 3 323.71 322.99 2.74 o 5 3 3 197.08 178.57 1.78 o 6 3 3 105.95 110.47 3.55 o 7 3 3 354.37 366.36 3.40 o 8 3 3 31.67 36.39 1.55 o -8 4 3 0.19 -1.08 2.92 o -7 4 3 0.52 0.99 1.11 o -6 4 3 145.93 155.28 2.45 o -5 4 3 823.25 802.81 4.86 o -4 4 3 203.15 203.09 1.98 o -3 4 3 26.24 26.22 0.87 o -2 4 3 77.23 75.87 1.31 o -1 4 3 449.71 462.06 4.13 o 0 4 3 251.36 247.85 2.00 o 1 4 3 1.03 0.05 0.69 o 2 4 3 31.29 31.55 1.90 o 3 4 3 67.35 60.63 1.23 o 4 4 3 96.60 102.05 2.00 o 5 4 3 286.34 283.35 3.09 o 6 4 3 192.55 191.52 3.91 o 7 4 3 1.53 0.71 1.72 o -6 5 3 1.66 2.48 1.75 o -5 5 3 39.50 37.41 2.30 o -4 5 3 242.12 241.45 4.44 o -3 5 3 56.39 59.76 1.68 o -2 5 3 91.88 101.05 1.84 o -1 5 3 4.09 1.29 1.13 o 0 5 3 249.35 250.78 2.38 o 1 5 3 0.20 1.38 0.81 o 2 5 3 77.14 85.50 2.17 o 3 5 3 25.51 23.52 1.51 o 4 5 3 8.47 8.32 1.31 o 5 5 3 38.42 34.03 1.54 o 6 5 3 0.81 0.43 1.84 o -3 6 3 44.18 49.28 1.78 o -2 6 3 0.14 0.32 1.13 o -1 6 3 115.96 126.75 3.66 o 0 6 3 1.33 2.02 2.55 o 1 6 3 1.01 2.67 1.19 o 2 6 3 1.45 0.50 1.18 o 3 6 3 22.04 22.79 1.52 o -10 0 4 5.31 5.54 1.53 o -9 0 4 135.30 143.89 3.30 o -8 0 4 584.60 572.12 5.65 o -7 0 4 90.59 94.89 2.38 o -6 0 4 175.41 188.69 2.79 o -5 0 4 591.92 562.31 3.66 o -4 0 4 69.81 85.80 0.80 o -3 0 4 2253.46 2154.02 4.10 o -2 0 4 2466.78 2601.60 5.91 o -1 0 4 319.59 313.82 1.85 o 0 0 4 284.12 288.57 3.82 o 1 0 4 16702.27 15138.33 107.15 o 2 0 4 663.58 600.50 5.07 o 3 0 4 1212.14 1207.06 7.73 o 4 0 4 267.63 272.17 1.66 o 5 0 4 1206.62 1243.49 6.49 o 6 0 4 580.73 570.64 8.94 o 7 0 4 694.16 664.16 5.97 o 8 0 4 560.03 549.26 5.86 o 9 0 4 18.48 13.30 1.66 o 10 0 4 59.36 44.00 2.35 o -10 1 4 0.68 1.18 1.01 o -9 1 4 1.04 1.09 1.00 o -8 1 4 228.44 216.32 2.55 o -7 1 4 729.66 721.43 3.29 o -6 1 4 888.85 897.54 5.56 o -5 1 4 29.86 27.02 0.68 o -4 1 4 42.11 43.81 0.66 o -3 1 4 2231.53 2270.81 3.58 o -2 1 4 842.83 802.10 6.20 o -1 1 4 4.44 15.89 0.66 o 0 1 4 7803.05 7423.75 49.71 o 1 1 4 0.22 0.51 0.27 o 2 1 4 36.44 47.64 0.79 o 3 1 4 66.56 95.73 0.61 o 4 1 4 250.19 224.61 0.96 o 5 1 4 244.18 241.25 2.76 o 6 1 4 22.58 17.92 0.86 o 7 1 4 41.13 38.67 1.57 o 8 1 4 5.09 6.61 1.31 o 9 1 4 160.62 160.99 7.16 o -10 2 4 3.33 1.42 1.77 o -9 2 4 11.75 9.29 1.62 o -8 2 4 3.30 1.73 1.07 o -7 2 4 58.99 59.71 1.60 o -6 2 4 36.25 39.73 0.99 o -5 2 4 1.10 0.41 0.53 o -4 2 4 983.65 991.99 10.52 o -3 2 4 13.53 13.84 0.45 o -2 2 4 578.10 642.51 5.25 o -1 2 4 0.70 0.72 0.30 o 0 2 4 2885.77 3066.55 21.02 o 1 2 4 169.81 149.60 2.21 o 2 2 4 80.18 97.90 0.84 o 3 2 4 16.69 19.05 0.60 o 4 2 4 62.93 63.09 1.46 o 5 2 4 146.33 144.48 1.50 o 6 2 4 651.87 642.16 6.83 o 7 2 4 32.08 29.69 1.04 o 8 2 4 116.10 118.05 2.03 o 9 2 4 0.87 3.10 1.17 o -9 3 4 0.24 0.52 1.20 o -8 3 4 1.99 1.60 1.15 o -7 3 4 0.14 1.62 1.53 o -6 3 4 30.28 25.25 1.64 o -5 3 4 1112.91 1092.75 5.29 o -4 3 4 74.78 80.25 3.30 o -3 3 4 123.87 130.82 2.39 o -2 3 4 308.35 312.72 3.30 o -1 3 4 1328.64 1424.22 5.55 o 0 3 4 166.58 164.73 1.92 o 1 3 4 1.47 -0.09 0.38 o 2 3 4 1.49 0.62 0.74 o 3 3 4 25.38 20.43 0.91 o 4 3 4 145.77 134.31 1.49 o 5 3 4 344.36 333.42 2.34 o 6 3 4 0.00 0.22 0.96 o 7 3 4 30.03 27.89 1.35 o 8 3 4 24.54 25.93 1.37 o -8 4 4 0.01 0.30 1.10 o -7 4 4 18.31 19.76 1.30 o -6 4 4 49.26 43.11 1.57 o -5 4 4 35.62 36.88 1.90 o -4 4 4 13.13 13.10 0.91 o -3 4 4 62.02 57.12 1.23 o -2 4 4 21.46 17.85 0.90 o -1 4 4 295.70 290.63 2.16 o 0 4 4 64.08 57.02 1.20 o 1 4 4 127.97 114.12 1.48 o 2 4 4 190.41 174.98 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