#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220034.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_2220034_Fobs loop_ _publ_author_name 'Zhang, Hao' 'Ma, Yu-Xiang' 'Zhou, Lin' 'Mo, Hai-Zhen' _publ_section_title ; 4-(4-Nitrobenzenesulfonamido)pyridinium chloride ; _journal_coeditor_code ZL2146 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2091 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.770 _cell_angle_gamma 90.000 _cell_length_a 37.9424 _cell_length_b 5.2446 _cell_length_c 13.7127 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7795 _[local]_cod_data_source_file zl2146Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80924F in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 335.05 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 10232.98 8648.85 77.96 o 6 0 0 6606.73 5700.31 68.44 o 8 0 0 160.09 179.89 10.47 o 10 0 0 21146.36 20800.85 198.40 o 12 0 0 38450.82 36220.34 436.77 o 14 0 0 1795.31 1709.83 20.60 o 16 0 0 5847.28 6065.75 77.32 o 18 0 0 7973.51 8063.06 143.37 o 20 0 0 587.90 382.09 22.20 o 22 0 0 19890.77 19856.70 321.35 o 24 0 0 19094.69 19077.34 428.61 o 26 0 0 6.07 10.50 4.55 o 28 0 0 105.41 128.37 17.16 o 30 0 0 511.18 416.72 83.22 o 32 0 0 3822.21 4187.25 166.67 o 34 0 0 1542.50 1513.56 67.23 o 36 0 0 2543.19 2649.96 157.96 o 38 0 0 554.74 491.43 69.31 o 40 0 0 1020.31 1070.00 71.48 o 42 0 0 3917.01 4393.40 354.95 o 44 0 0 0.90 4.20 20.50 o 46 0 0 161.09 92.48 38.55 o 1 1 0 5837.38 5686.39 57.97 o 3 1 0 967.34 722.67 7.12 o 5 1 0 8523.59 7465.83 71.91 o 7 1 0 45629.10 42432.89 777.41 o 9 1 0 8489.19 8168.98 56.07 o 11 1 0 2056.87 1754.77 14.32 o 13 1 0 12.45 8.26 2.94 o 15 1 0 2043.74 2136.35 22.77 o 17 1 0 4248.16 4107.13 55.76 o 19 1 0 5146.97 5219.11 74.56 o 21 1 0 906.56 802.01 29.96 o 23 1 0 2067.60 1749.25 31.19 o 25 1 0 2874.02 2814.24 66.03 o 27 1 0 307.12 297.76 30.21 o 29 1 0 845.11 802.66 31.31 o 31 1 0 4605.37 4712.52 119.34 o 33 1 0 294.60 293.26 33.88 o 35 1 0 3018.99 3062.40 79.05 o 37 1 0 14.02 9.70 7.27 o 39 1 0 1499.44 1574.27 63.55 o 41 1 0 717.92 806.74 44.01 o 43 1 0 516.74 493.26 49.06 o 45 1 0 505.21 420.84 56.60 o 0 2 0 588.58 667.75 32.02 o 2 2 0 36378.20 34695.97 1013.16 o 4 2 0 1420.33 1340.32 26.35 o 6 2 0 92.14 109.33 12.56 o 8 2 0 8452.62 8623.23 94.70 o 10 2 0 245.25 218.75 8.38 o 12 2 0 4438.56 4458.66 56.79 o 14 2 0 1758.72 1600.43 35.01 o 16 2 0 14809.54 15326.74 200.53 o 18 2 0 910.26 844.97 31.55 o 20 2 0 1100.12 1224.89 24.57 o 22 2 0 22.04 22.23 4.36 o 24 2 0 6473.45 6693.11 164.47 o 26 2 0 1295.05 1348.09 35.61 o 28 2 0 12.49 28.40 10.68 o 30 2 0 3407.46 3507.41 92.88 o 32 2 0 2.09 9.12 8.67 o 34 2 0 1082.73 1088.36 53.83 o 36 2 0 541.86 492.98 60.02 o 38 2 0 1459.50 1495.69 60.40 o 40 2 0 2973.75 3276.87 216.63 o 42 2 0 905.70 805.98 54.45 o 44 2 0 59.75 23.38 14.34 o 1 3 0 1912.85 1766.26 70.40 o 3 3 0 8181.68 7616.55 229.33 o 5 3 0 1410.51 1373.19 35.56 o 7 3 0 7911.40 7718.92 164.69 o 9 3 0 5.21 4.74 4.05 o 11 3 0 388.36 435.49 33.93 o 13 3 0 5554.84 5804.98 125.60 o 15 3 0 9663.98 9765.64 247.14 o 17 3 0 729.68 701.50 26.75 o 19 3 0 1312.12 1356.64 45.10 o 21 3 0 148.71 141.31 12.15 o 23 3 0 1031.27 934.14 33.77 o 25 3 0 20.02 7.29 13.13 o 27 3 0 2554.30 2768.90 71.63 o 29 3 0 41.07 29.52 16.19 o 31 3 0 5.27 3.49 17.17 o 33 3 0 48.03 28.66 8.81 o 35 3 0 13.76 5.76 10.52 o 37 3 0 3038.22 3353.26 278.16 o 39 3 0 366.94 282.76 61.18 o 41 3 0 51.64 30.72 20.58 o 0 4 0 27.11 132.28 79.50 o 2 4 0 1542.53 1203.06 245.74 o 4 4 0 6899.66 6840.95 739.14 o 6 4 0 3665.60 3629.45 258.07 o 8 4 0 3425.86 3472.59 213.10 o 10 4 0 1839.07 1888.13 63.87 o 12 4 0 2072.08 2172.01 54.36 o 14 4 0 5189.78 5282.98 160.29 o 16 4 0 5806.86 6065.44 184.76 o 18 4 0 2010.98 2025.35 71.55 o 20 4 0 813.58 704.82 69.31 o 22 4 0 64.91 59.55 18.54 o 24 4 0 4.09 14.04 20.75 o 26 4 0 2059.16 2295.44 72.70 o 28 4 0 5113.42 5469.70 493.47 o 30 4 0 519.82 454.09 87.55 o 32 4 0 9.04 -11.46 22.16 o 34 4 0 424.54 379.02 64.21 o 36 4 0 92.69 100.65 22.17 o 1 5 0 99.01 31.63 51.25 o 3 5 0 2793.44 3017.87 145.63 o 5 5 0 631.72 647.38 124.69 o 7 5 0 2482.49 2391.03 224.40 o 9 5 0 831.05 853.40 72.20 o 11 5 0 31.42 42.43 49.32 o 13 5 0 90.95 52.87 46.88 o 15 5 0 218.36 285.26 37.60 o 17 5 0 777.49 628.47 133.16 o 19 5 0 85.93 71.24 24.72 o 21 5 0 973.49 1002.93 84.70 o 23 5 0 202.32 163.71 26.90 o 25 5 0 225.27 173.03 35.69 o 27 5 0 751.20 700.51 88.01 o 29 5 0 239.17 187.74 47.07 o 31 5 0 1449.57 896.06 355.28 o 0 6 0 730.67 652.55 140.56 o 2 6 0 552.96 554.79 116.46 o 4 6 0 276.03 228.49 46.11 o 6 6 0 12.59 -16.84 52.27 o 8 6 0 210.44 172.14 33.58 o 10 6 0 178.28 125.60 34.77 o 12 6 0 279.50 189.03 37.49 o 14 6 0 364.78 264.55 53.96 o 16 6 0 23.60 18.22 22.77 o 18 6 0 293.90 237.27 43.59 o 20 6 0 258.63 148.39 27.82 o -45 1 1 431.31 288.73 36.82 o -43 1 1 980.95 1018.71 62.65 o -41 1 1 776.36 847.93 39.93 o -39 1 1 55.40 43.76 13.56 o -37 1 1 140.51 161.65 23.84 o -35 1 1 26.62 29.46 10.85 o -33 1 1 281.06 293.69 30.96 o -31 1 1 4310.62 4436.21 117.45 o -29 1 1 2482.08 2476.71 69.33 o -27 1 1 329.16 327.24 24.57 o -25 1 1 97.45 89.44 10.07 o -23 1 1 5469.29 5372.67 101.07 o -21 1 1 3596.53 3500.42 46.52 o -19 1 1 765.71 772.82 27.69 o -17 1 1 12910.51 12989.21 162.61 o -15 1 1 157.81 146.10 9.50 o -13 1 1 12863.62 12160.62 113.15 o -11 1 1 34068.71 32329.52 205.96 o -7 1 1 4578.98 4499.04 46.07 o -5 1 1 14246.68 13654.28 174.99 o -3 1 1 2.32 -5.70 7.53 o -1 1 1 384.96 358.50 24.49 o 1 1 1 267.51 231.93 29.25 o 3 1 1 2.17 9.12 6.36 o 5 1 1 13.43 18.84 8.26 o 7 1 1 8970.39 8354.91 67.70 o 9 1 1 1820.10 1867.56 25.46 o 11 1 1 8177.06 7466.58 60.82 o 13 1 1 6065.16 6035.60 55.48 o 15 1 1 4940.99 5103.57 64.88 o 17 1 1 4415.20 4456.61 65.40 o 19 1 1 2077.23 2253.79 25.62 o 21 1 1 553.66 521.98 32.80 o 23 1 1 2174.91 2062.41 37.15 o 25 1 1 2608.05 2702.29 55.70 o 27 1 1 617.52 545.92 39.12 o 29 1 1 427.18 380.05 26.45 o 31 1 1 2958.86 3036.58 80.72 o 33 1 1 485.55 480.71 40.28 o 35 1 1 3.87 5.29 6.53 o 37 1 1 994.58 953.85 42.19 o 39 1 1 112.09 92.53 15.11 o 41 1 1 164.00 133.78 16.96 o 43 1 1 311.61 261.44 34.54 o -44 2 1 165.69 127.35 31.81 o -42 2 1 108.08 44.80 25.19 o -40 2 1 156.26 96.14 21.07 o -38 2 1 23.38 8.02 7.78 o -36 2 1 2848.71 3080.94 48.07 o -34 2 1 0.18 10.17 7.85 o -32 2 1 79.88 70.89 16.80 o -30 2 1 1295.21 1295.59 38.94 o -28 2 1 289.67 279.52 42.70 o -26 2 1 1185.51 1163.69 32.65 o -24 2 1 6083.67 6032.61 129.06 o -22 2 1 716.19 705.60 21.62 o -20 2 1 410.95 399.72 26.30 o -18 2 1 1722.08 1889.20 22.06 o -16 2 1 19006.62 19252.79 191.22 o -14 2 1 4206.21 4039.19 59.32 o -12 2 1 17441.07 17122.35 228.61 o -10 2 1 9377.70 9419.76 86.48 o -8 2 1 6415.16 6501.70 62.66 o -6 2 1 4154.65 3877.01 40.31 o -4 2 1 2739.14 2334.62 33.14 o -2 2 1 10874.32 9747.99 126.25 o 0 2 1 132.49 159.69 11.91 o 2 2 1 101.91 107.85 5.26 o 4 2 1 3700.24 3912.97 44.55 o 6 2 1 13947.58 11959.61 129.50 o 8 2 1 646.62 683.62 26.52 o 10 2 1 5227.12 5051.01 76.71 o 12 2 1 3317.28 3392.36 52.70 o 14 2 1 774.40 824.91 24.80 o 16 2 1 366.73 361.01 19.06 o 18 2 1 2252.36 2108.70 36.45 o 20 2 1 1395.49 1553.17 29.11 o 22 2 1 1975.16 1847.37 40.72 o 24 2 1 261.58 232.38 21.16 o 26 2 1 3117.34 3034.37 51.94 o 28 2 1 6881.38 7491.75 170.07 o 30 2 1 90.97 74.88 11.13 o 32 2 1 542.35 597.07 33.21 o 34 2 1 101.91 158.33 24.37 o 36 2 1 61.04 45.63 17.57 o 38 2 1 1449.17 1351.46 71.26 o 40 2 1 47.35 45.63 19.45 o 42 2 1 461.63 380.39 61.57 o -41 3 1 498.63 326.17 81.54 o -39 3 1 48.23 54.11 28.83 o -37 3 1 557.05 492.29 126.37 o -35 3 1 1247.73 1274.19 89.36 o -33 3 1 194.55 153.82 27.61 o -31 3 1 6.53 23.69 16.93 o -29 3 1 15.32 16.33 6.83 o -27 3 1 153.50 95.95 18.77 o -25 3 1 200.61 116.04 22.19 o -23 3 1 4409.21 4416.32 97.90 o -21 3 1 56.66 50.48 7.48 o -19 3 1 2484.53 2585.55 75.31 o -17 3 1 3791.51 3936.18 94.57 o -15 3 1 1139.55 1190.93 56.05 o -13 3 1 5752.81 5570.26 116.91 o -11 3 1 22.49 14.81 20.78 o -9 3 1 290.13 295.47 18.23 o -7 3 1 308.65 277.45 21.90 o -5 3 1 2600.56 2733.44 102.48 o -3 3 1 11106.07 12308.81 207.12 o -1 3 1 940.43 902.93 137.23 o 1 3 1 256.38 236.68 24.78 o 3 3 1 384.96 446.24 62.74 o 5 3 1 74.14 121.33 20.27 o 7 3 1 1972.82 1975.24 53.57 o 9 3 1 76.51 73.21 11.56 o 11 3 1 1575.87 1428.31 35.05 o 13 3 1 82.94 56.92 14.67 o 15 3 1 635.23 643.31 25.43 o 17 3 1 407.86 379.88 19.13 o 19 3 1 12091.93 12466.04 304.80 o 21 3 1 5220.26 5362.03 89.28 o 23 3 1 553.34 557.88 22.73 o 25 3 1 436.39 394.89 37.63 o 27 3 1 172.47 164.13 19.28 o 29 3 1 1902.07 2097.05 51.18 o 31 3 1 165.14 125.69 35.51 o 33 3 1 488.66 389.75 49.88 o 35 3 1 97.84 64.72 21.26 o 37 3 1 115.34 104.19 23.63 o 39 3 1 206.15 190.49 32.33 o -36 4 1 285.19 200.18 41.00 o -34 4 1 114.01 54.03 33.54 o -32 4 1 486.53 276.82 132.56 o -30 4 1 0.68 29.05 16.37 o -28 4 1 286.89 255.84 41.96 o -26 4 1 758.74 671.97 64.48 o -24 4 1 369.99 287.58 36.45 o -22 4 1 801.27 723.48 69.05 o -20 4 1 280.80 327.97 47.82 o -18 4 1 1458.98 1361.46 92.81 o -16 4 1 415.63 391.49 35.10 o -14 4 1 0.49 41.03 52.36 o -12 4 1 840.82 900.70 56.70 o -10 4 1 837.55 945.02 112.81 o -8 4 1 1025.29 1128.26 78.37 o -6 4 1 810.35 749.66 148.92 o -4 4 1 67.64 96.90 38.99 o -2 4 1 1472.47 1334.85 103.52 o 0 4 1 2624.10 2833.09 163.20 o 2 4 1 149.64 112.50 37.63 o 4 4 1 4115.49 4246.80 184.54 o 6 4 1 270.61 279.77 40.66 o 8 4 1 5017.54 5454.26 245.86 o 10 4 1 228.08 254.06 18.46 o 12 4 1 4581.12 4720.73 159.31 o 14 4 1 317.11 336.73 27.57 o 16 4 1 1856.57 1913.08 97.26 o 18 4 1 1356.69 1352.57 74.21 o 20 4 1 539.16 619.20 60.86 o 22 4 1 61.83 47.60 16.29 o 24 4 1 549.51 501.48 46.82 o 26 4 1 35.91 28.01 16.16 o 28 4 1 1.64 25.21 16.31 o 30 4 1 507.48 454.29 94.73 o 32 4 1 335.86 306.43 54.06 o 34 4 1 61.29 86.55 27.77 o 36 4 1 13.84 42.19 34.16 o -31 5 1 143.43 148.19 44.90 o -29 5 1 456.45 392.05 107.71 o -27 5 1 1393.30 1561.10 244.54 o -25 5 1 138.51 143.51 33.33 o -23 5 1 2.86 28.42 26.81 o -21 5 1 2480.85 2575.81 132.63 o -19 5 1 1220.76 1006.87 125.26 o -17 5 1 1593.11 1761.45 115.35 o -15 5 1 3187.94 3241.41 164.40 o -13 5 1 95.60 47.64 23.31 o -11 5 1 520.19 434.58 48.62 o -9 5 1 3530.95 3883.75 159.48 o -7 5 1 50.56 6.56 25.75 o -5 5 1 2770.86 2860.33 110.24 o -3 5 1 4.05 70.57 41.55 o -1 5 1 1509.32 1354.29 183.02 o 1 5 1 3274.21 3568.09 221.70 o 3 5 1 5495.62 5519.89 462.48 o 5 5 1 0.19 96.60 52.66 o 7 5 1 677.75 511.58 109.91 o 9 5 1 1465.97 1577.89 100.73 o 11 5 1 532.71 531.24 60.95 o 13 5 1 1318.09 1380.79 82.70 o 15 5 1 1163.75 1261.58 37.90 o 17 5 1 1.16 14.00 14.64 o 19 5 1 364.86 336.52 45.21 o 21 5 1 846.35 834.68 134.94 o 23 5 1 22.85 8.72 27.78 o 25 5 1 377.71 353.55 78.56 o 27 5 1 2191.35 2418.50 150.13 o 29 5 1 123.31 98.22 19.11 o -20 6 1 2314.36 2731.83 267.93 o -18 6 1 0.14 168.96 79.66 o -16 6 1 1449.17 1428.61 248.46 o -14 6 1 117.43 100.77 43.34 o -12 6 1 11.93 43.06 24.01 o -10 6 1 1281.81 1397.05 325.23 o -8 6 1 2377.57 2568.71 346.95 o -6 6 1 645.48 709.78 99.83 o -4 6 1 243.59 164.11 41.07 o -2 6 1 612.03 571.44 68.71 o 0 6 1 27.00 33.17 27.48 o 2 6 1 1083.85 1241.97 201.57 o 4 6 1 1302.10 994.18 220.20 o 6 6 1 275.72 303.30 81.46 o 8 6 1 12.43 -13.66 46.30 o 10 6 1 178.51 157.26 46.96 o 12 6 1 22.57 5.70 50.37 o 14 6 1 2585.96 2807.50 230.10 o 16 6 1 188.42 139.77 33.69 o 18 6 1 695.43 500.17 90.23 o -46 0 2 275.46 208.78 35.41 o -44 0 2 2403.24 2546.10 205.79 o -42 0 2 806.28 841.49 68.16 o -40 0 2 4319.26 4614.22 273.42 o -38 0 2 6281.37 6597.94 168.75 o -36 0 2 6110.21 6662.53 255.66 o -34 0 2 324.96 364.58 57.37 o -32 0 2 1105.13 1106.40 54.25 o -30 0 2 6977.98 6971.59 323.18 o -28 0 2 691.81 676.00 112.63 o -26 0 2 24126.84 25801.71 905.59 o -24 0 2 6414.09 6007.80 285.76 o -22 0 2 8701.58 11262.46 240.08 o -20 0 2 1582.02 1454.28 110.25 o -18 0 2 28594.93 26971.72 440.82 o -16 0 2 2097.51 2168.84 50.14 o -14 0 2 14118.75 13371.43 154.03 o -12 0 2 1909.17 1801.81 53.31 o -10 0 2 1323.04 1026.55 31.59 o -8 0 2 963.91 1032.23 20.96 o -6 0 2 4931.72 4709.54 125.75 o -4 0 2 202.98 199.74 23.41 o -2 0 2 9343.15 8797.03 101.13 o 0 0 2 2662.66 2292.05 29.57 o 4 0 2 67815.41 66350.61 1870.09 o 6 0 2 31999.21 30880.86 691.59 o 8 0 2 3294.85 3059.14 114.95 o 10 0 2 1496.89 1364.50 25.82 o 12 0 2 500.82 406.33 14.32 o 14 0 2 1015.63 974.65 38.67 o 16 0 2 23359.63 22435.12 603.75 o 18 0 2 31.90 115.74 14.44 o 20 0 2 8421.56 8920.96 128.34 o 22 0 2 987.62 975.32 45.83 o 24 0 2 805.64 739.46 35.20 o 26 0 2 946.40 876.88 62.08 o 28 0 2 1174.04 1121.24 91.95 o 30 0 2 5833.02 6132.64 199.13 o 32 0 2 61.85 66.50 24.64 o 34 0 2 49.81 58.01 32.50 o 36 0 2 746.24 735.12 153.15 o 38 0 2 287.98 200.80 32.50 o 40 0 2 2664.73 2976.11 242.91 o 42 0 2 5.79 -5.98 15.12 o 44 0 2 21.54 67.78 37.79 o -47 1 2 1989.52 2278.20 215.65 o -45 1 2 1.92 -6.00 13.10 o -43 1 2 88.22 75.37 22.77 o -41 1 2 0.71 4.86 9.89 o -39 1 2 18.70 6.92 10.24 o -37 1 2 266.64 267.12 32.27 o -35 1 2 3685.99 4151.91 115.31 o -33 1 2 124.57 73.06 10.67 o -31 1 2 3791.10 3819.07 65.51 o -29 1 2 5422.23 5629.74 150.29 o -27 1 2 368.53 328.95 32.44 o -25 1 2 9809.18 10113.08 187.61 o -23 1 2 4661.58 4763.06 59.96 o -21 1 2 196.09 142.84 15.95 o -19 1 2 13566.49 13570.50 219.92 o -17 1 2 2680.09 2476.35 33.14 o -15 1 2 16.06 29.26 9.24 o -13 1 2 1182.92 1461.45 14.53 o -11 1 2 18852.12 19273.26 139.66 o -9 1 2 45754.16 42658.75 613.03 o -7 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