#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:47:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181095 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/75/2217591.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_2217591_Fobs loop_ _publ_author_name 'Zhang, Peng-Wei' 'Gao, Wen-Yuan' 'Zhang, Li' 'Pu, Shou-Cheng' _publ_section_title ; 4-(4-Nitrobenzenesulfonamido)pyridinium trichloroacetate ; _journal_coeditor_code NC2087 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o438 _journal_volume 64 _journal_year 2008 _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 97.482 _cell_angle_gamma 90.000 _cell_length_a 22.0171 _cell_length_b 6.2187 _cell_length_c 12.7190 _exptl_crystal_F_000 896.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file nc2087Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R71222E1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 246.91 _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 0 117.90 36.33 31.48 o 3 0 0 76.14 67.74 14.13 o 4 0 0 95.42 87.32 18.88 o 5 0 0 166.93 131.92 35.28 o 6 0 0 0.42 1.59 10.27 o 7 0 0 9720.31 9578.72 180.77 o 8 0 0 26983.13 24032.05 418.59 o 9 0 0 1772.03 1346.93 83.48 o 10 0 0 3300.17 3664.44 103.54 o 11 0 0 126.87 58.76 45.02 o 12 0 0 6678.57 8005.24 198.94 o 13 0 0 1640.18 1275.78 82.07 o 14 0 0 2960.01 2729.44 121.06 o 15 0 0 115.38 99.29 57.29 o 16 0 0 1780.35 2067.12 187.73 o 17 0 0 2384.44 2565.72 229.33 o 18 0 0 1311.23 1343.61 69.12 o 19 0 0 229.89 212.74 31.09 o 20 0 0 54.02 45.69 15.83 o 21 0 0 471.83 545.25 47.91 o 22 0 0 485.99 540.55 48.95 o 23 0 0 87.59 100.95 27.03 o 24 0 0 91.33 83.23 32.33 o 25 0 0 1256.22 1713.28 171.17 o 1 1 0 9693.23 9111.63 176.86 o 2 1 0 2361.12 2322.53 48.80 o 3 1 0 1017.27 962.37 15.89 o 5 1 0 2823.26 2467.40 29.00 o 6 1 0 1463.26 1478.88 59.92 o 7 1 0 154.73 128.85 15.46 o 8 1 0 109.55 111.39 10.88 o 9 1 0 231.48 271.41 19.36 o 10 1 0 212.47 176.43 12.76 o 11 1 0 30.25 36.52 9.87 o 12 1 0 12.01 10.54 6.35 o 13 1 0 4719.68 4787.45 102.08 o 14 1 0 2036.13 1999.36 54.06 o 15 1 0 820.29 855.73 52.52 o 16 1 0 181.77 158.76 22.06 o 17 1 0 35.49 25.35 9.94 o 18 1 0 1434.57 1606.69 52.96 o 19 1 0 1787.74 2014.47 110.79 o 20 1 0 608.04 706.72 36.24 o 21 1 0 2788.26 3733.58 154.40 o 22 1 0 909.37 1038.46 95.41 o 23 1 0 0.69 5.28 10.05 o 24 1 0 686.69 985.79 82.51 o 25 1 0 52.71 47.41 15.68 o 0 2 0 105.17 223.11 144.99 o 1 2 0 14100.92 13672.57 263.07 o 2 2 0 35.45 57.82 12.27 o 3 2 0 338.05 317.76 8.29 o 4 2 0 88.07 78.93 7.85 o 5 2 0 352.31 391.61 9.55 o 6 2 0 2320.58 2399.87 48.04 o 7 2 0 63.65 68.99 10.89 o 8 2 0 0.22 -0.10 3.38 o 9 2 0 286.69 274.79 17.10 o 10 2 0 21.08 19.68 6.08 o 11 2 0 1345.70 1239.53 103.59 o 12 2 0 334.15 328.27 24.62 o 13 2 0 3.10 1.02 4.45 o 14 2 0 4.83 6.23 3.67 o 15 2 0 1043.74 1087.48 53.89 o 16 2 0 711.98 669.71 55.62 o 17 2 0 921.82 868.59 28.62 o 18 2 0 3067.95 3512.35 214.23 o 19 2 0 220.42 176.31 55.70 o 20 2 0 298.48 290.39 56.47 o 21 2 0 457.97 533.72 63.86 o 22 2 0 49.44 24.50 10.62 o 23 2 0 267.73 222.46 59.96 o 24 2 0 726.85 1036.47 118.37 o 25 2 0 499.30 581.73 62.59 o 1 3 0 423.01 437.89 22.25 o 2 3 0 3161.02 3264.18 52.74 o 3 3 0 6266.35 6192.33 65.08 o 4 3 0 1131.20 1210.81 39.00 o 5 3 0 11504.93 11734.75 114.60 o 6 3 0 3.50 6.07 5.38 o 7 3 0 435.83 465.01 20.42 o 8 3 0 177.45 160.00 10.68 o 9 3 0 359.82 328.87 17.90 o 10 3 0 2442.69 2436.97 59.11 o 11 3 0 83.06 81.52 12.35 o 12 3 0 120.46 100.06 17.00 o 13 3 0 1012.11 1026.04 49.37 o 14 3 0 0.21 0.00 4.75 o 15 3 0 21.58 11.38 5.28 o 16 3 0 1536.15 1607.76 61.08 o 17 3 0 255.49 215.19 40.32 o 18 3 0 365.39 368.53 40.51 o 19 3 0 55.48 50.46 20.53 o 20 3 0 8.21 5.83 10.07 o 21 3 0 226.13 247.07 37.85 o 22 3 0 13.21 13.44 11.32 o 23 3 0 60.89 77.08 29.37 o 0 4 0 2436.25 2475.56 77.77 o 1 4 0 21.64 51.32 12.33 o 2 4 0 305.67 358.59 18.92 o 3 4 0 2033.25 2176.00 43.99 o 4 4 0 772.35 909.33 29.83 o 5 4 0 2.04 9.68 4.78 o 6 4 0 1160.96 1268.60 41.88 o 7 4 0 359.80 363.06 23.38 o 8 4 0 3013.93 3190.83 138.43 o 9 4 0 38.23 28.31 8.96 o 10 4 0 108.54 101.16 13.65 o 11 4 0 490.59 543.67 37.91 o 12 4 0 644.27 677.98 52.34 o 13 4 0 68.06 74.15 17.78 o 14 4 0 61.66 56.18 14.43 o 15 4 0 96.50 103.68 33.80 o 16 4 0 269.52 284.64 43.15 o 17 4 0 46.05 34.10 16.37 o 18 4 0 8.31 3.87 10.56 o 19 4 0 224.99 242.27 55.88 o 20 4 0 292.88 368.67 53.58 o 21 4 0 1.21 2.39 9.39 o 1 5 0 986.69 1015.11 38.01 o 2 5 0 15.58 10.19 5.21 o 3 5 0 188.16 182.97 34.68 o 4 5 0 2020.61 2047.31 69.52 o 5 5 0 73.52 91.41 17.33 o 6 5 0 247.50 235.08 31.88 o 7 5 0 4520.92 5054.87 130.72 o 8 5 0 130.05 150.04 32.64 o 9 5 0 559.70 558.61 40.34 o 10 5 0 0.89 4.50 5.46 o 11 5 0 185.91 181.28 17.62 o 12 5 0 36.90 19.98 8.25 o 13 5 0 0.01 -4.65 9.87 o 14 5 0 0.71 9.60 13.60 o 15 5 0 1628.43 1691.06 145.34 o 16 5 0 5.84 -0.11 12.11 o 17 5 0 103.42 85.29 39.95 o 18 5 0 219.29 175.01 52.48 o 19 5 0 2.82 -2.57 15.74 o 0 6 0 9.64 14.40 12.55 o 1 6 0 0.06 5.06 6.67 o 2 6 0 9.29 7.73 7.07 o 3 6 0 146.91 129.86 31.24 o 4 6 0 159.80 150.21 36.96 o 5 6 0 3.56 7.13 8.46 o 6 6 0 62.94 51.97 19.42 o 7 6 0 159.31 165.89 25.10 o 8 6 0 15.14 11.17 8.71 o 9 6 0 312.68 290.44 25.67 o 10 6 0 349.08 381.75 29.63 o 11 6 0 0.07 13.80 15.48 o 12 6 0 169.85 196.33 56.17 o 13 6 0 480.88 505.06 78.16 o 14 6 0 115.09 95.55 39.55 o 15 6 0 254.25 242.28 76.40 o 1 7 0 74.17 49.07 16.59 o 2 7 0 716.68 797.81 76.50 o 3 7 0 1535.18 1591.44 151.68 o 4 7 0 153.15 117.16 55.08 o 5 7 0 393.86 331.12 45.81 o 6 7 0 431.79 418.78 48.75 o 7 7 0 3.47 6.73 11.58 o 8 7 0 50.50 28.17 18.28 o -25 1 1 46.28 36.83 15.57 o -24 1 1 426.58 483.56 62.23 o -23 1 1 0.00 -0.08 7.59 o -22 1 1 41.01 25.13 10.82 o -21 1 1 90.06 85.08 27.70 o -20 1 1 2970.64 3778.77 192.06 o -19 1 1 112.07 94.14 19.26 o -18 1 1 119.48 102.45 24.67 o -17 1 1 1806.83 1876.89 64.10 o -16 1 1 1019.05 1121.37 62.08 o -15 1 1 52.84 37.14 10.16 o -14 1 1 3212.04 3341.16 72.32 o -13 1 1 54.52 21.06 8.04 o -11 1 1 208.67 115.51 25.31 o -10 1 1 3982.71 3253.59 136.09 o -9 1 1 3621.23 3050.20 199.88 o -8 1 1 8.99 8.36 2.78 o -7 1 1 3289.10 2675.08 127.60 o -6 1 1 60963.39 58952.02 358.77 o -5 1 1 15677.96 14021.23 469.77 o -4 1 1 1190.17 1086.24 21.84 o -3 1 1 592.09 530.97 13.92 o -2 1 1 1762.05 1587.45 22.27 o -1 1 1 2351.48 2195.53 67.75 o 0 1 1 180.65 154.30 5.22 o 1 1 1 29.54 28.71 5.20 o 2 1 1 132.09 109.32 7.25 o 3 1 1 949.64 762.44 54.73 o 4 1 1 971.72 896.75 44.73 o 5 1 1 1772.76 1897.67 25.99 o 6 1 1 686.88 707.10 22.40 o 7 1 1 1101.54 1061.27 37.24 o 8 1 1 2590.30 2435.74 53.92 o 9 1 1 719.40 657.51 28.34 o 10 1 1 1280.89 1104.16 22.69 o 11 1 1 5319.86 5329.35 90.88 o 12 1 1 1762.47 1844.02 46.19 o 13 1 1 50.06 26.63 9.21 o 14 1 1 37.67 19.94 6.34 o 15 1 1 527.68 514.01 34.87 o 16 1 1 314.20 277.16 38.46 o 17 1 1 1749.27 2049.57 68.52 o 18 1 1 139.43 128.71 26.61 o 19 1 1 198.26 199.28 24.95 o 20 1 1 929.22 1200.83 49.07 o 21 1 1 70.70 73.50 19.90 o 22 1 1 598.44 744.12 51.47 o 23 1 1 61.88 59.49 13.10 o 24 1 1 262.60 288.54 23.08 o 25 1 1 212.06 221.70 25.93 o -25 2 1 1.22 13.49 13.57 o -24 2 1 105.44 108.70 32.49 o -23 2 1 175.99 183.93 37.21 o -22 2 1 290.64 280.03 54.37 o -21 2 1 1.50 34.57 43.19 o -20 2 1 20.31 15.08 12.97 o -19 2 1 1896.99 2093.64 164.43 o -18 2 1 0.48 5.01 9.66 o -17 2 1 1.33 11.77 9.52 o -16 2 1 306.26 284.78 25.21 o -15 2 1 729.69 620.69 45.82 o -14 2 1 22.23 11.00 6.75 o -13 2 1 2599.88 2515.80 90.18 o -12 2 1 614.95 628.63 43.69 o -11 2 1 4118.29 4030.24 156.70 o -10 2 1 4209.38 3905.59 48.99 o -9 2 1 1621.39 1555.63 23.80 o -8 2 1 40.91 38.38 9.22 o -7 2 1 19943.95 18360.84 151.45 o -6 2 1 75.98 95.67 11.41 o -5 2 1 1801.97 1905.70 28.81 o -4 2 1 993.24 898.77 13.88 o -3 2 1 84.03 66.64 9.23 o -2 2 1 3046.05 2787.38 67.60 o -1 2 1 2221.22 2109.08 34.32 o 0 2 1 4661.03 4894.81 92.31 o 1 2 1 8253.31 7810.86 116.83 o 2 2 1 7230.64 6673.30 121.67 o 3 2 1 7226.77 6817.23 284.09 o 4 2 1 21445.34 14824.91 250.39 o 5 2 1 1004.23 956.36 19.13 o 6 2 1 1.80 3.56 3.01 o 7 2 1 96.97 81.83 8.93 o 8 2 1 476.58 427.20 30.62 o 9 2 1 3806.23 3828.82 84.73 o 10 2 1 1283.27 1221.47 23.22 o 11 2 1 1884.68 1896.32 42.80 o 12 2 1 4365.04 4469.43 97.60 o 13 2 1 138.39 100.50 18.81 o 14 2 1 153.54 154.81 26.51 o 15 2 1 739.02 782.82 41.25 o 16 2 1 477.82 459.67 41.57 o 17 2 1 2581.46 2791.53 109.77 o 18 2 1 542.72 559.41 38.98 o 19 2 1 153.11 137.60 37.90 o 20 2 1 14.82 20.17 13.48 o 21 2 1 227.60 221.34 30.78 o 22 2 1 11.33 8.67 7.59 o 23 2 1 127.82 143.07 56.28 o 24 2 1 0.46 0.24 6.95 o -23 3 1 0.04 10.89 10.67 o -22 3 1 0.71 -0.75 12.72 o -21 3 1 260.43 288.18 29.75 o -20 3 1 617.20 716.70 64.22 o -19 3 1 86.74 92.95 25.56 o -18 3 1 1115.20 1115.47 95.40 o -17 3 1 560.65 572.51 49.52 o -16 3 1 523.19 494.18 46.12 o -15 3 1 153.59 147.65 35.30 o -14 3 1 1968.61 1965.54 67.27 o -13 3 1 20.38 27.97 9.67 o -12 3 1 2324.94 2328.71 101.61 o -11 3 1 389.36 348.25 25.78 o -10 3 1 1764.06 1845.43 70.32 o -9 3 1 137.22 111.04 11.66 o -8 3 1 139.91 133.55 9.14 o -7 3 1 842.74 875.54 23.96 o -6 3 1 1349.40 1468.51 22.46 o -5 3 1 759.87 872.23 34.77 o -4 3 1 15.39 35.68 9.57 o -3 3 1 1653.34 1699.11 40.16 o -2 3 1 1743.04 2157.27 31.77 o -1 3 1 3950.55 4188.36 96.84 o 0 3 1 4226.69 4299.06 100.55 o 1 3 1 825.84 916.38 31.27 o 2 3 1 194.02 192.04 11.98 o 3 3 1 115.05 128.26 12.31 o 4 3 1 51.80 73.41 11.68 o 5 3 1 1008.80 954.58 19.54 o 6 3 1 1398.77 1323.45 48.14 o 7 3 1 3592.96 3646.46 113.08 o 8 3 1 5515.50 5883.92 182.76 o 9 3 1 253.81 233.59 16.94 o 10 3 1 27.04 22.80 7.45 o 11 3 1 268.57 257.36 24.05 o 12 3 1 1360.47 1350.21 61.36 o 13 3 1 316.54 264.25 29.28 o 14 3 1 766.64 760.00 52.32 o 15 3 1 1783.17 1721.15 57.93 o 16 3 1 155.21 137.32 18.82 o 17 3 1 307.08 315.55 46.64 o 18 3 1 65.71 54.84 28.15 o 19 3 1 5.50 10.74 11.23 o 20 3 1 31.83 27.13 15.21 o 21 3 1 0.04 6.31 7.42 o 22 3 1 1029.56 1374.30 134.91 o 23 3 1 69.82 68.66 44.27 o -22 4 1 300.28 325.14 39.34 o -21 4 1 975.04 1166.35 87.76 o -20 4 1 125.32 100.38 36.52 o -19 4 1 6.63 5.73 9.03 o -18 4 1 90.00 105.90 26.15 o -17 4 1 78.49 85.27 33.22 o -16 4 1 501.55 482.61 38.98 o -15 4 1 677.47 670.38 57.21 o -14 4 1 5695.10 5646.62 260.53 o -13 4 1 3192.83 3284.58 103.63 o -12 4 1 63.16 62.41 14.64 o -11 4 1 0.17 2.46 3.95 o -10 4 1 197.12 196.17 21.41 o -9 4 1 223.66 227.25 27.50 o -8 4 1 393.52 357.88 31.77 o -7 4 1 1714.60 1755.28 42.25 o -6 4 1 1156.52 1178.91 32.21 o -5 4 1 380.41 368.64 23.92 o -4 4 1 4.05 2.92 3.36 o -3 4 1 0.01 3.48 4.26 o -2 4 1 21.63 17.61 8.79 o -1 4 1 447.25 435.92 22.08 o 0 4 1 375.57 446.81 22.28 o 1 4 1 2043.14 2136.52 56.02 o 2 4 1 428.04 471.54 28.23 o 3 4 1 30.65 27.81 8.66 o 4 4 1 223.93 262.90 28.75 o 5 4 1 5330.60 5523.10 164.84 o 6 4 1 62.94 67.22 15.44 o 7 4 1 206.73 254.52 29.76 o 8 4 1 416.02 421.94 40.15 o 9 4 1 838.93 848.26 41.07 o 10 4 1 607.80 606.32 41.55 o 11 4 1 1.19 2.43 4.95 o 12 4 1 489.22 487.77 45.96 o 13 4 1 92.13 76.26 19.24 o 14 4 1 4.59 4.55 5.31 o 15 4 1 119.04 109.35 26.59 o 16 4 1 539.52 506.43 61.77 o 17 4 1 3.16 -4.47 14.60 o 18 4 1 107.62 113.51 46.32 o 19 4 1 729.53 775.13 91.13 o 20 4 1 485.95 476.02 70.33 o 21 4 1 493.48 496.19 52.38 o -19 5 1 86.47 87.57 47.36 o -18 5 1 40.53 31.01 19.48 o -17 5 1 5.14 8.69 11.46 o -16 5 1 8.30 -1.86 8.99 o -15 5 1 3.82 8.27 9.36 o -14 5 1 433.63 453.63 52.95 o -13 5 1 0.77 4.38 8.45 o -12 5 1 16.21 25.03 17.93 o -11 5 1 146.31 154.88 20.75 o -10 5 1 181.89 179.91 27.39 o -9 5 1 589.50 631.30 35.32 o -8 5 1 97.03 87.21 16.33 o -7 5 1 33.64 33.44 8.93 o -6 5 1 582.04 569.46 39.59 o -5 5 1 515.83 572.08 38.44 o -4 5 1 54.36 68.02 18.33 o -3 5 1 101.96 100.16 26.93 o -2 5 1 2507.02 2726.78 87.84 o -1 5 1 1581.13 1595.90 53.61 o 0 5 1 526.12 556.55 41.38 o 1 5 1 2259.57 2423.35 96.92 o 2 5 1 184.49 201.62 33.82 o 3 5 1 715.57 755.57 30.79 o 4 5 1 153.10 163.10 42.57 o 5 5 1 556.72 554.56 42.34 o 6 5 1 1682.18 1710.25 53.43 o 7 5 1 5259.63 5667.53 148.76 o 8 5 1 1237.23 1320.09 84.02 o 9 5 1 254.42 257.42 28.14 o 10 5 1 44.53 42.93 15.62 o 11 5 1 175.26 179.28 22.43 o 12 5 1 3.23 5.02 5.74 o 13 5 1 252.46 238.47 44.23 o 14 5 1 939.74 977.42 86.10 o 15 5 1 92.41 78.69 33.83 o 16 5 1 93.07 63.79 27.26 o 17 5 1 6.77 11.63 14.96 o 18 5 1 75.57 43.29 32.68 o -15 6 1 589.42 744.99 60.44 o -14 6 1 275.26 268.48 71.53 o -13 6 1 35.19 17.39 16.36 o -12 6 1 467.09 465.38 103.38 o -11 6 1 237.50 227.89 43.57 o -10 6 1 1264.23 1238.17 103.61 o -9 6 1 26.40 19.25 9.66 o -8 6 1 55.79 37.16 12.17 o -7 6 1 967.81 1068.01 64.97 o -6 6 1 2.63 11.66 7.06 o -5 6 1 1053.23 1053.82 65.60 o -4 6 1 290.61 353.26 29.46 o -3 6 1 62.39 50.92 17.15 o -2 6 1 702.61 753.59 49.34 o -1 6 1 6.30 3.90 6.37 o 0 6 1 8.30 2.88 7.00 o 1 6 1 872.82 894.92 64.26 o 2 6 1 400.96 445.88 34.88 o 3 6 1 1284.48 1374.56 97.26 o 4 6 1 63.80 73.35 21.55 o 5 6 1 42.50 46.30 16.36 o 6 6 1 211.65 248.76 53.26 o 7 6 1 332.32 301.15 37.87 o 8 6 1 87.79 97.38 22.92 o 9 6 1 869.88 922.23 72.85 o 10 6 1 422.62 390.35 30.26 o 11 6 1 849.95 815.10 90.16 o 12 6 1 445.08 434.88 84.73 o 13 6 1 1.80 0.83 10.40 o 14 6 1 83.42 77.53 28.66 o -8 7 1 81.30 87.55 46.14 o -7 7 1 25.82 13.69 9.79 o -6 7 1 553.88 552.41 70.46 o -5 7 1 65.68 39.06 30.17 o -4 7 1 20.10 11.06 13.84 o -3 7 1 328.04 347.47 38.73 o -2 7 1 310.66 332.66 43.53 o -1 7 1 7.05 7.46 10.68 o 0 7 1 300.53 289.64 44.32 o 1 7 1 0.06 6.07 7.41 o 2 7 1 1229.07 1196.88 115.66 o 3 7 1 7.33 5.20 10.46 o 4 7 1 52.84 36.10 18.97 o 5 7 1 38.88 34.81 24.88 o 6 7 1 11.48 9.73 10.89 o 7 7 1 7.42 15.74 11.42 o 8 7 1 917.73 912.41 72.45 o -26 0 2 2352.03 3041.47 152.90 o -25 0 2 84.66 63.84 32.39 o -24 0 2 4.14 -1.36 24.60 o 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