#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014924.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_2014924_Fobs loop_ _publ_author_name 'Bats, Jan W.' 'Haufe, Patrick' 'Hashmi, A. Stephen K.' _publ_section_title ; Polymorphism of (Z)-4-bromo-N-(pent-2-enyl)-N-(3-phenylprop-2-ynyl)benzenesulfonamide ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o288 _journal_page_last o290 _journal_volume 61 _journal_year 2005 _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 93.419 _cell_angle_gamma 90.000 _cell_length_a 7.3219 _cell_length_b 6.3291 _cell_length_c 40.5355 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.7414 _[local]_cod_data_source_file sq1187Ibsup3.hkl _[local]_cod_data_source_block Ib #BEGIN Tags that were not found in dictionaries: _shelx_title ' mm in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 304.46 _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 10908.43 10423.78 232.53 o 2 0 0 27693.25 26483.75 878.85 o 3 0 0 2373.88 2504.59 193.80 o 4 0 0 1580.61 1584.23 64.76 o 5 0 0 219.11 320.63 150.50 o 6 0 0 336.33 355.01 33.79 o 7 0 0 65.16 68.97 38.08 o 8 0 0 7.45 32.27 40.09 o 9 0 0 525.41 527.70 68.72 o 1 1 0 1940.52 1432.94 132.23 o 2 1 0 55.46 -540.68 540.68 o 3 1 0 3236.48 2893.43 254.54 o 4 1 0 14264.48 14544.02 503.62 o 5 1 0 2711.74 2730.92 83.82 o 6 1 0 6989.81 7318.35 192.96 o 7 1 0 550.50 559.10 31.56 o 8 1 0 260.75 207.34 35.34 o 9 1 0 9.66 107.36 44.36 o 0 2 0 8259.86 8222.62 153.23 o 1 2 0 65.55 -286.34 286.34 o 2 2 0 2546.81 2620.31 126.55 o 3 2 0 641.01 718.54 445.74 o 4 2 0 221.54 203.86 14.65 o 5 2 0 1569.60 1609.77 38.50 o 6 2 0 389.23 499.67 106.63 o 7 2 0 2.75 135.03 45.77 o 8 2 0 3.65 109.80 101.75 o 9 2 0 47.44 147.63 42.94 o 1 3 0 7220.85 7903.33 208.99 o 2 3 0 633.75 682.63 63.61 o 3 3 0 296.74 259.59 41.33 o 4 3 0 5.16 64.59 27.88 o 5 3 0 168.91 189.99 70.37 o 6 3 0 5.72 8.18 23.49 o 7 3 0 202.51 319.16 109.50 o 8 3 0 56.46 52.18 40.30 o 9 3 0 14.34 190.42 73.57 o 0 4 0 77.08 97.54 35.87 o 1 4 0 316.45 341.54 22.65 o 2 4 0 1674.31 1782.12 73.03 o 3 4 0 302.00 274.11 71.23 o 4 4 0 726.22 872.68 46.13 o 5 4 0 1228.84 1221.79 30.44 o 6 4 0 44.18 110.61 54.40 o 7 4 0 342.76 316.64 44.91 o 8 4 0 14.63 29.48 44.62 o 1 5 0 1233.65 1127.11 83.09 o 2 5 0 314.70 297.94 52.66 o 3 5 0 137.90 143.14 20.15 o 4 5 0 111.14 159.49 26.58 o 5 5 0 39.11 82.51 54.26 o 6 5 0 175.69 201.71 101.09 o 7 5 0 7.92 86.12 33.16 o 0 6 0 901.99 846.29 32.76 o 1 6 0 1156.12 1155.15 61.05 o 2 6 0 81.77 73.33 21.48 o 3 6 0 295.34 418.84 97.69 o 4 6 0 12.18 77.59 35.20 o 5 6 0 302.82 272.46 37.77 o 6 6 0 32.02 85.17 38.38 o 1 7 0 19.00 19.20 20.85 o 2 7 0 1.41 0.02 26.81 o 3 7 0 332.66 366.27 33.91 o 4 7 0 59.02 129.49 31.10 o 5 7 0 2.99 224.36 66.71 o 2 8 0 32.69 4.49 34.11 o -9 1 1 132.90 192.84 53.75 o -8 1 1 6.84 52.43 33.47 o -7 1 1 855.15 910.27 43.68 o -6 1 1 41.22 152.24 87.25 o -5 1 1 2216.18 2247.46 49.41 o -4 1 1 9560.68 9878.97 288.77 o -3 1 1 2155.39 1998.89 62.41 o -2 1 1 5634.46 5874.91 193.81 o -1 1 1 6447.24 6130.68 207.15 o 0 1 1 7466.39 7616.39 111.47 o 1 1 1 4971.19 4376.10 312.69 o 2 1 1 28293.29 28527.38 960.10 o 3 1 1 4780.41 4569.63 129.65 o 4 1 1 195.19 -29.81 171.98 o 5 1 1 344.30 401.89 16.19 o 6 1 1 221.21 573.85 63.00 o 7 1 1 162.02 188.56 35.66 o 8 1 1 0.65 94.75 71.59 o 9 1 1 3.86 -29.54 34.67 o -9 2 1 5.48 16.95 39.36 o -8 2 1 254.95 283.14 95.21 o -7 2 1 107.39 186.45 29.34 o -6 2 1 1084.13 1102.00 49.23 o -5 2 1 99.87 60.12 16.99 o -4 2 1 1278.31 1386.10 40.15 o -3 2 1 9052.76 9275.89 123.24 o -2 2 1 979.12 790.77 49.45 o -1 2 1 16091.92 15912.73 692.04 o 0 2 1 1023.61 922.95 267.55 o 1 2 1 9538.38 9442.16 761.47 o 2 2 1 4947.72 5061.46 151.17 o 3 2 1 2073.42 2043.14 51.82 o 4 2 1 1989.15 1900.21 70.22 o 5 2 1 227.51 220.58 60.67 o 6 2 1 3470.08 3359.84 81.61 o 7 2 1 3.16 15.55 81.40 o 8 2 1 790.74 841.11 52.98 o 9 2 1 115.52 115.69 101.84 o -9 3 1 30.39 -22.36 61.86 o -8 3 1 20.24 21.06 50.62 o -7 3 1 604.75 684.14 44.46 o -6 3 1 24.05 27.05 18.64 o -5 3 1 2082.58 2009.03 83.47 o -4 3 1 138.13 163.82 55.35 o -3 3 1 1087.55 1021.75 47.23 o -2 3 1 827.63 765.27 31.43 o -1 3 1 1378.05 1871.00 293.26 o 0 3 1 4668.44 4438.79 615.77 o 1 3 1 259.72 773.54 206.63 o 2 3 1 2432.25 2288.67 70.78 o 3 3 1 1008.67 857.90 126.61 o 4 3 1 922.16 975.44 59.93 o 5 3 1 1186.90 1193.67 95.20 o 6 3 1 39.36 70.14 16.13 o 7 3 1 210.70 381.17 44.30 o 8 3 1 207.05 283.52 62.48 o 9 3 1 8.33 147.14 75.34 o -8 4 1 3.37 1.65 50.74 o -7 4 1 269.30 192.79 60.81 o -6 4 1 14.56 56.08 37.73 o -5 4 1 229.67 266.74 40.51 o -4 4 1 809.07 812.72 63.04 o -3 4 1 139.82 133.00 34.90 o -2 4 1 85.03 69.41 19.70 o -1 4 1 927.25 813.89 78.15 o 0 4 1 62.59 108.29 15.80 o 1 4 1 712.98 763.38 16.84 o 2 4 1 1102.20 1083.53 56.85 o 3 4 1 424.56 397.76 47.29 o 4 4 1 9.90 62.32 28.57 o 5 4 1 3.58 19.20 15.51 o 6 4 1 538.06 594.69 44.09 o 7 4 1 11.51 68.93 66.89 o 8 4 1 114.57 170.38 46.42 o -7 5 1 36.13 68.58 30.88 o -6 5 1 37.60 96.85 29.21 o -5 5 1 687.08 641.36 34.25 o -4 5 1 7.21 5.03 20.59 o -3 5 1 107.39 103.89 20.31 o -2 5 1 730.51 731.93 44.10 o -1 5 1 202.12 186.48 30.35 o 0 5 1 12.37 36.31 13.43 o 1 5 1 1018.00 1004.59 41.71 o 2 5 1 505.80 442.27 43.79 o 3 5 1 292.19 308.98 26.94 o 4 5 1 29.62 121.17 31.39 o 5 5 1 4.11 41.88 35.30 o 6 5 1 331.85 319.97 34.14 o 7 5 1 267.61 257.49 39.99 o -6 6 1 97.84 201.90 41.29 o -5 6 1 296.82 365.57 66.45 o -4 6 1 255.61 291.49 30.88 o -3 6 1 156.22 186.12 27.70 o -2 6 1 103.40 103.13 20.86 o -1 6 1 544.22 586.20 54.66 o 0 6 1 134.01 165.96 19.85 o 1 6 1 644.62 622.65 58.45 o 2 6 1 13.80 26.67 18.69 o 3 6 1 852.55 837.37 64.51 o 4 6 1 324.67 268.91 36.81 o 5 6 1 1.75 61.35 33.02 o 6 6 1 182.59 247.42 42.47 o -5 7 1 231.82 162.82 63.40 o -4 7 1 0.90 26.40 31.82 o -3 7 1 268.24 357.96 81.03 o -2 7 1 603.34 567.14 34.90 o -1 7 1 59.80 103.57 29.17 o 0 7 1 715.43 711.49 67.42 o 1 7 1 496.09 446.27 36.53 o 2 7 1 41.39 40.66 26.65 o 3 7 1 189.40 265.99 31.90 o 4 7 1 62.24 68.23 47.88 o 5 7 1 5.19 30.32 56.30 o -3 8 1 78.30 -0.91 52.63 o -2 8 1 49.28 73.93 55.47 o 2 8 1 116.56 124.75 49.07 o 3 8 1 145.47 177.49 69.31 o -9 0 2 23.42 -3.83 48.84 o -8 0 2 96.30 125.63 48.73 o -7 0 2 428.17 446.26 47.07 o -6 0 2 3.99 53.30 22.58 o -5 0 2 7977.30 8263.50 271.33 o -4 0 2 945.85 803.14 35.04 o -3 0 2 10686.76 11558.42 252.97 o -2 0 2 92695.16 92008.48 1655.36 o -1 0 2 3410.84 2923.40 46.29 o 1 0 2 255.29 -17.39 17.39 o 2 0 2 5103.08 1769.51 152.81 o 3 0 2 1899.47 1891.14 55.12 o 4 0 2 17.13 17.97 227.96 o 5 0 2 2161.28 2241.36 234.78 o 6 0 2 86.04 83.51 51.69 o 7 0 2 1704.80 1989.72 87.17 o 8 0 2 1761.04 1656.79 88.95 o 9 0 2 62.80 211.51 61.62 o -9 1 2 90.25 95.50 40.00 o -8 1 2 552.30 618.40 51.72 o -7 1 2 327.72 393.75 75.55 o -6 1 2 1184.09 1201.04 48.11 o -5 1 2 326.54 414.03 26.73 o -4 1 2 209.84 564.21 171.42 o -3 1 2 637.37 402.91 109.62 o -2 1 2 185.65 -835.54 857.71 o -1 1 2 342.62 -759.69 759.69 o 0 1 2 2420.05 2281.36 103.29 o 1 1 2 39593.54 39954.32 812.05 o 2 1 2 8924.42 9023.93 308.95 o 3 1 2 8748.62 8972.24 310.64 o 4 1 2 10201.79 10309.93 131.52 o 5 1 2 836.02 848.28 20.50 o 6 1 2 109.48 285.10 58.00 o 7 1 2 181.88 292.28 58.09 o 8 1 2 21.87 57.89 31.23 o 9 1 2 11.09 19.70 67.26 o -9 2 2 0.05 -12.74 35.76 o -8 2 2 229.18 274.39 89.30 o -7 2 2 268.29 295.75 64.53 o -6 2 2 1559.46 1617.76 66.79 o -5 2 2 347.06 275.01 49.25 o -4 2 2 50.04 102.30 63.56 o -3 2 2 1385.69 1379.27 481.66 o -2 2 2 41.88 22.70 30.38 o -1 2 2 553.27 71.32 352.03 o 0 2 2 10.97 5.07 5.05 o 1 2 2 6613.07 6817.15 171.10 o 2 2 2 402.69 398.65 45.78 o 3 2 2 1303.24 1511.82 178.78 o 4 2 2 114.12 222.69 54.55 o 5 2 2 51.55 41.79 27.57 o 6 2 2 1116.62 1145.91 78.55 o 7 2 2 918.69 988.85 122.69 o 8 2 2 2.49 99.59 38.17 o 9 2 2 19.00 95.08 48.28 o -8 3 2 36.58 126.22 40.86 o -7 3 2 16.17 126.82 92.13 o -6 3 2 56.03 76.39 19.85 o -5 3 2 264.54 330.97 94.19 o -4 3 2 745.56 717.33 37.31 o -3 3 2 366.51 384.70 19.95 o -2 3 2 341.23 327.91 102.30 o -1 3 2 5250.40 6077.69 190.68 o 0 3 2 4153.23 4559.62 41.64 o 1 3 2 242.79 233.68 47.37 o 2 3 2 560.01 784.28 116.54 o 3 3 2 16.83 33.92 25.05 o 4 3 2 136.01 170.81 79.00 o 5 3 2 1109.67 1059.69 81.03 o 6 3 2 466.14 403.58 29.79 o 7 3 2 81.58 128.44 53.19 o 8 3 2 489.98 357.97 52.98 o 9 3 2 20.68 96.27 65.29 o -8 4 2 26.85 21.51 59.62 o -7 4 2 6.92 79.27 51.53 o -6 4 2 265.58 342.95 42.16 o -5 4 2 255.71 243.26 41.60 o -4 4 2 1070.88 1055.42 33.03 o -3 4 2 24.48 108.38 70.36 o -2 4 2 127.51 107.84 14.80 o -1 4 2 557.09 646.97 19.45 o 0 4 2 4289.70 4087.42 205.21 o 1 4 2 29.62 15.05 11.62 o 2 4 2 1956.65 2171.89 87.04 o 3 4 2 2339.49 2364.71 45.35 o 4 4 2 52.64 56.68 31.78 o 5 4 2 228.67 215.94 19.10 o 6 4 2 24.81 42.37 25.03 o 7 4 2 328.88 313.93 47.11 o 8 4 2 1.19 -32.57 45.06 o -7 5 2 14.57 32.41 32.86 o -6 5 2 159.74 191.09 34.60 o -5 5 2 28.51 81.12 35.97 o -4 5 2 421.34 491.37 57.66 o -3 5 2 895.74 934.08 48.35 o -2 5 2 112.82 164.52 67.61 o -1 5 2 745.78 699.15 155.02 o 0 5 2 17.11 28.23 25.16 o 1 5 2 986.79 963.27 171.81 o 2 5 2 566.66 575.21 159.65 o 3 5 2 589.95 556.82 53.40 o 4 5 2 669.34 630.01 27.93 o 5 5 2 263.87 188.05 84.75 o 6 5 2 442.60 410.31 119.79 o 7 5 2 86.10 29.16 34.43 o -6 6 2 109.86 94.44 29.39 o -5 6 2 178.66 278.80 71.15 o -4 6 2 0.46 68.21 55.36 o -3 6 2 1044.26 857.93 49.61 o -2 6 2 302.29 314.47 21.46 o -1 6 2 76.00 93.06 22.29 o 0 6 2 4.72 41.43 30.27 o 1 6 2 205.98 258.93 51.81 o 2 6 2 6.76 -4.79 20.52 o 3 6 2 239.90 310.01 113.12 o 4 6 2 96.51 86.54 65.68 o 5 6 2 2.69 27.61 43.53 o 6 6 2 37.99 107.53 37.61 o -5 7 2 7.89 82.73 55.70 o -4 7 2 3.21 -25.55 25.55 o -3 7 2 0.65 4.49 26.45 o -2 7 2 130.74 251.20 59.69 o -1 7 2 1.92 43.05 30.98 o 0 7 2 72.40 136.38 46.49 o 1 7 2 209.93 228.86 67.80 o 2 7 2 49.62 65.73 23.28 o 3 7 2 1.17 -2.33 29.47 o 4 7 2 8.77 31.86 49.20 o 5 7 2 466.46 434.85 69.90 o -2 8 2 9.43 8.52 47.07 o 1 8 2 15.36 132.94 64.70 o 2 8 2 181.29 206.83 65.29 o 3 8 2 26.45 -1.42 56.89 o -9 1 3 89.99 95.01 63.10 o -8 1 3 7.53 -29.27 29.27 o -7 1 3 252.48 274.07 35.96 o -6 1 3 374.05 677.34 126.14 o -5 1 3 116.51 148.25 40.53 o -4 1 3 1480.17 1233.68 243.77 o -3 1 3 4630.81 4779.12 77.50 o -2 1 3 1406.02 1455.13 293.21 o -1 1 3 5833.94 4681.81 3124.69 o 0 1 3 1108.54 1196.62 20.51 o 1 1 3 12498.02 12384.52 159.07 o 2 1 3 60.52 -122.37 122.37 o 3 1 3 1557.38 1301.67 130.81 o 4 1 3 3017.79 3459.78 44.37 o 5 1 3 709.90 759.83 51.69 o 6 1 3 73.43 155.86 60.09 o 7 1 3 797.82 661.73 60.82 o 8 1 3 297.56 292.40 41.63 o 9 1 3 1.92 42.86 49.72 o -9 2 3 103.78 115.12 91.55 o -8 2 3 551.05 485.12 153.51 o -7 2 3 35.50 42.93 27.60 o -6 2 3 544.10 645.77 44.25 o -5 2 3 721.55 654.55 34.46 o -4 2 3 391.58 488.49 60.90 o -3 2 3 6026.27 6056.06 150.24 o -2 2 3 37.34 -91.90 91.90 o -1 2 3 1323.96 1072.96 110.16 o 0 2 3 3532.94 3191.25 285.11 o 1 2 3 5969.43 6210.25 124.29 o 2 2 3 1991.66 2091.50 63.13 o 3 2 3 2815.23 2689.87 43.56 o 4 2 3 5079.34 5045.06 60.90 o 5 2 3 178.37 250.41 37.95 o 6 2 3 1002.27 979.14 30.57 o 7 2 3 535.09 617.71 148.89 o 8 2 3 16.18 2.67 45.50 o 9 2 3 200.41 126.59 47.65 o -8 3 3 145.07 182.14 39.42 o -7 3 3 82.51 48.82 40.36 o -6 3 3 9.97 -21.81 22.54 o -5 3 3 38.24 239.85 103.24 o -4 3 3 148.55 134.52 23.42 o -3 3 3 1293.30 1173.16 83.76 o -2 3 3 6064.28 6290.48 70.44 o -1 3 3 96.90 374.66 113.20 o 0 3 3 4576.27 3996.65 156.84 o 1 3 3 1500.62 1417.36 28.57 o 2 3 3 1901.92 2100.03 194.12 o 3 3 3 5039.87 4526.88 193.32 o 4 3 3 64.63 87.74 21.06 o 5 3 3 814.73 821.77 23.23 o 6 3 3 96.57 166.25 23.61 o 7 3 3 61.21 102.03 33.85 o 8 3 3 4.58 57.06 39.89 o 9 3 3 492.71 542.29 89.54 o -8 4 3 0.69 87.45 62.15 o -7 4 3 69.62 92.97 51.35 o -6 4 3 745.62 856.63 44.05 o -5 4 3 0.99 -6.65 20.57 o -4 4 3 1363.20 1377.02 80.13 o -3 4 3 443.06 431.42 57.24 o -2 4 3 29.69 54.70 23.33 o -1 4 3 46.93 31.97 9.67 o 0 4 3 101.29 301.72 123.86 o 1 4 3 72.49 92.10 54.14 o 2 4 3 509.09 585.24 36.80 o 3 4 3 758.08 802.78 57.36 o 4 4 3 1159.00 1129.16 31.63 o 5 4 3 8.20 -11.28 27.78 o 6 4 3 279.94 261.52 27.96 o 7 4 3 216.51 299.74 45.68 o 8 4 3 17.04 51.14 50.98 o -7 5 3 33.87 106.41 37.83 o -6 5 3 32.67 59.20 30.21 o -5 5 3 296.23 243.16 39.54 o -4 5 3 870.29 825.34 37.55 o -3 5 3 48.53 124.78 27.11 o -2 5 3 4.92 53.18 18.06 o -1 5 3 209.27 223.61 52.27 o 0 5 3 752.92 719.53 27.16 o 1 5 3 179.28 190.94 32.81 o 2 5 3 390.36 379.31 99.21 o 3 5 3 428.27 450.09 22.87 o 4 5 3 1637.25 1561.84 80.15 o 5 5 3 1059.13 1109.01 66.30 o 6 5 3 100.67 88.98 34.95 o 7 5 3 213.75 139.76 130.62 o -6 6 3 112.70 68.55 26.32 o -5 6 3 69.90 10.46 41.74 o -4 6 3 1.26 50.31 27.98 o -3 6 3 12.06 66.59 30.07 o -2 6 3 205.59 242.09 23.79 o -1 6 3 1572.42 1712.72 44.29 o 0 6 3 87.36 75.20 43.97 o 1 6 3 1923.37 1817.81 144.73 o 2 6 3 363.20 366.52 23.54 o 3 6 3 43.76 218.60 149.59 o 4 6 3 125.48 61.80 47.83 o 5 6 3 6.44 55.81 45.06 o 6 6 3 33.89 227.78 83.24 o -5 7 3 170.09 337.24 77.71 o -4 7 3 237.65 222.48 30.84 o -3 7 3 114.85 151.73 31.74 o -2 7 3 327.40 324.59 47.37 o -1 7 3 175.92 178.95 39.92 o 0 7 3 27.79 249.75 51.80 o 1 7 3 16.36 37.75 25.20 o 2 7 3 14.82 79.30 30.12 o 3 7 3 16.45 40.52 33.02 o 4 7 3 154.99 157.28 39.24 o 5 7 3 329.23 284.63 70.61 o -2 8 3 109.21 60.32 53.93 o 0 8 3 147.71 142.31 57.00 o 1 8 3 101.13 341.34 74.16 o 2 8 3 585.62 602.13 38.29 o -9 0 4 107.04 35.32 47.79 o -8 0 4 69.82 2.38 41.04 o -7 0 4 1728.30 1612.24 77.94 o -6 0 4 1898.72 1890.03 59.00 o -5 0 4 1519.84 1629.91 46.10 o -4 0 4 4612.80 4611.21 135.98 o -3 0 4 532.41 608.41 19.31 o -2 0 4 25653.04 23090.08 342.17 o -1 0 4 2351.41 2382.64 38.93 o 0 0 4 1375.48 1417.61 192.91 o 1 0 4 754.25 682.77 15.47 o 2 0 4 2917.07 3283.21 84.93 o 3 0 4 11166.85 11596.19 229.99 o 4 0 4 84.63 87.88 119.84 o 5 0 4 6167.16 6508.15 189.18 o 6 0 4 5456.59 5171.32 118.24 o 7 0 4 1300.69 1191.85 67.78 o 8 0 4 983.86 870.29 69.90 o 9 0 4 19.40 34.32 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