#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/69/2216989.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_2216989_Fobs loop_ _publ_author_name 'Dong, Xian-Wu' 'Li, Yu-Jie' _publ_section_title ; Poly[[(\m~2~-2-amino-4,5-dimethybenzenesulfonato-\k^2^N:O)(\m~2~-2-methylpyrazine-\k^2^N:N')silver(I)] monohydrate] ; _journal_coeditor_code CI2532 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m80 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.2340 _cell_length_b 11.7610 _cell_length_c 18.9130 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.7709 _[local]_cod_data_source_file ci2532Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.36 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 24885.85 23928.19 672.87 o 4 0 0 3209.00 3417.59 103.39 o 6 0 0 2859.07 3124.96 54.13 o 8 0 0 622.53 651.17 54.46 o 1 1 0 988.09 749.11 6.79 o 2 1 0 10894.27 10622.43 373.75 o 3 1 0 152.93 183.91 10.80 o 4 1 0 15354.94 16888.82 54.13 o 5 1 0 15.90 17.23 21.05 o 6 1 0 1610.24 1601.18 30.11 o 7 1 0 845.17 876.60 28.53 o 8 1 0 61.35 132.18 31.91 o 9 1 0 54.89 89.61 63.04 o 0 2 0 2121.64 2248.11 13.28 o 1 2 0 100.94 54.74 7.18 o 2 2 0 3592.47 3667.13 80.44 o 3 2 0 606.40 636.47 15.64 o 4 2 0 86.01 91.21 14.08 o 5 2 0 739.02 678.60 18.55 o 6 2 0 2048.94 2086.49 31.27 o 7 2 0 398.92 425.01 47.20 o 8 2 0 312.69 298.83 32.94 o 9 2 0 29.26 42.14 37.64 o 1 3 0 2792.52 2862.69 18.22 o 2 3 0 3305.27 3741.13 11.80 o 3 3 0 2970.66 2743.51 100.00 o 4 3 0 54.81 51.75 17.17 o 5 3 0 131.83 160.54 21.56 o 6 3 0 1011.21 1037.23 45.96 o 7 3 0 476.53 437.31 106.27 o 8 3 0 39.30 48.81 38.93 o 9 3 0 418.96 404.39 48.05 o 0 4 0 19510.11 18647.10 1447.89 o 1 4 0 7699.90 7025.44 334.73 o 2 4 0 5074.24 5074.31 26.93 o 3 4 0 106.72 78.08 8.55 o 4 4 0 2.84 -11.77 15.82 o 5 4 0 1705.44 1756.30 26.73 o 6 4 0 794.35 778.98 30.48 o 7 4 0 1047.14 970.56 37.87 o 8 4 0 233.13 225.72 32.70 o 9 4 0 54.58 53.65 45.90 o 1 5 0 25.32 4.72 9.54 o 2 5 0 7111.94 7116.66 91.83 o 3 5 0 10180.77 9723.11 166.73 o 4 5 0 3569.72 3508.62 204.49 o 5 5 0 3113.91 3047.24 77.80 o 6 5 0 430.53 433.88 42.70 o 7 5 0 355.34 333.39 28.86 o 8 5 0 16.08 34.43 39.82 o 0 6 0 12473.53 12141.86 415.44 o 1 6 0 3276.74 3316.35 58.69 o 2 6 0 4278.52 4532.83 23.76 o 3 6 0 1962.58 2157.08 24.88 o 4 6 0 1112.21 1164.13 18.47 o 5 6 0 2.61 -2.97 21.68 o 6 6 0 791.94 701.29 31.86 o 7 6 0 788.56 753.48 61.55 o 8 6 0 157.07 167.70 35.66 o 1 7 0 94.63 92.75 13.94 o 2 7 0 4575.65 4711.34 45.28 o 3 7 0 20.68 41.77 18.52 o 4 7 0 2836.83 2824.85 33.94 o 5 7 0 130.76 93.71 31.19 o 6 7 0 20.36 36.08 23.78 o 7 7 0 0.20 -7.17 27.72 o 8 7 0 214.27 261.24 45.53 o 0 8 0 4628.64 4904.88 112.38 o 1 8 0 1797.61 1640.56 105.43 o 2 8 0 798.14 747.96 44.71 o 3 8 0 157.71 133.19 21.22 o 4 8 0 370.15 357.19 26.75 o 5 8 0 68.36 100.50 29.70 o 6 8 0 521.33 508.34 29.46 o 7 8 0 258.77 264.32 37.23 o 1 9 0 3415.25 3435.66 124.46 o 2 9 0 869.59 917.96 21.78 o 3 9 0 5301.41 4791.52 432.99 o 4 9 0 245.35 283.39 28.23 o 5 9 0 378.88 390.99 28.83 o 6 9 0 37.09 2.43 29.03 o 7 9 0 1.12 9.89 40.04 o 0 10 0 2608.16 3193.62 435.57 o 1 10 0 2001.68 2013.80 44.25 o 2 10 0 97.71 88.37 19.68 o 3 10 0 807.96 775.16 48.05 o 4 10 0 29.47 16.14 25.25 o 5 10 0 800.33 805.72 33.84 o 6 10 0 19.53 51.05 39.07 o 7 10 0 686.31 646.60 56.70 o 1 11 0 178.83 202.67 21.65 o 2 11 0 14.14 23.11 20.12 o 3 11 0 603.53 633.64 40.40 o 4 11 0 9.94 -4.08 32.66 o 5 11 0 487.47 564.70 72.44 o 6 11 0 0.37 -32.56 67.72 o 0 12 0 1968.91 1966.87 47.11 o 1 12 0 613.18 611.76 36.71 o 2 12 0 264.13 246.11 16.67 o 3 12 0 0.48 24.17 37.01 o 4 12 0 142.27 136.94 35.31 o 5 12 0 133.31 181.52 46.10 o 1 13 0 8.03 24.95 39.14 o 2 13 0 1132.66 1051.53 61.97 o 3 13 0 3.23 71.61 35.08 o 4 13 0 846.21 784.13 63.47 o 0 14 0 1774.92 1862.09 71.29 o 1 14 0 5.42 35.54 33.07 o 2 14 0 842.50 844.84 46.89 o 3 14 0 0.25 13.11 37.79 o 1 15 0 33.98 67.44 52.06 o 1 0 1 22458.69 23262.34 82.63 o 2 0 1 14501.03 14336.32 160.95 o 3 0 1 1947.20 2021.21 25.41 o 4 0 1 6077.16 5933.80 113.33 o 5 0 1 986.50 1015.63 19.01 o 6 0 1 1620.74 1610.27 21.73 o 7 0 1 457.10 462.72 48.68 o 8 0 1 63.48 89.89 39.05 o 9 0 1 9.09 25.80 54.95 o -9 1 1 143.84 179.16 44.08 o -8 1 1 602.12 620.30 54.61 o -7 1 1 15.60 28.82 31.15 o -6 1 1 1714.02 1762.18 33.24 o -5 1 1 1039.44 1088.31 25.67 o -4 1 1 1920.10 1995.25 16.34 o -3 1 1 6072.35 6516.24 44.20 o -2 1 1 7637.83 7458.54 184.66 o -1 1 1 5066.97 4767.69 32.96 o 0 1 1 19349.40 85.06 35.61 o 1 1 1 4927.89 4750.98 57.44 o 2 1 1 7643.54 7561.87 75.74 o 3 1 1 6199.53 6715.69 32.34 o 4 1 1 1914.74 1977.53 29.22 o 5 1 1 1036.57 1069.20 22.91 o 6 1 1 1702.82 1717.60 69.41 o 7 1 1 9.52 23.09 32.31 o 8 1 1 597.08 599.09 69.47 o 9 1 1 133.61 169.15 64.85 o -9 2 1 53.45 91.44 37.87 o -8 2 1 398.74 403.88 39.67 o -7 2 1 1484.16 1420.57 34.32 o -6 2 1 1045.31 1032.78 23.40 o -5 2 1 1038.53 1067.45 22.87 o -4 2 1 1707.68 1777.25 40.68 o -3 2 1 713.34 705.24 13.97 o -2 2 1 12669.73 13296.11 112.34 o -1 2 1 3531.37 3811.71 16.48 o 0 2 1 4009.18 3825.75 58.62 o 1 2 1 3447.05 3694.28 41.74 o 2 2 1 12756.53 13368.83 31.85 o 3 2 1 871.79 891.72 13.87 o 4 2 1 1678.04 1703.10 36.19 o 5 2 1 966.76 985.37 16.51 o 6 2 1 1081.00 1103.99 58.85 o 7 2 1 1440.33 1462.10 34.70 o 8 2 1 380.34 393.32 32.34 o 9 2 1 57.10 101.85 62.36 o -9 3 1 7.57 44.69 45.13 o -8 3 1 218.66 191.98 32.63 o -7 3 1 504.58 466.32 32.47 o -6 3 1 191.80 183.26 23.04 o -5 3 1 1605.10 1634.40 25.06 o -4 3 1 2970.77 2977.78 19.10 o -3 3 1 170.13 198.95 15.90 o -2 3 1 10636.22 10961.36 298.45 o -1 3 1 1134.82 1021.90 5.83 o 0 3 1 7964.61 8263.46 51.63 o 1 3 1 1108.39 981.95 28.46 o 2 3 1 10689.50 10761.10 245.22 o 3 3 1 147.01 177.73 11.71 o 4 3 1 3049.28 3134.11 81.61 o 5 3 1 1723.07 1722.16 20.32 o 6 3 1 170.99 190.75 22.57 o 7 3 1 494.11 493.41 28.05 o 8 3 1 231.83 228.66 32.79 o 9 3 1 6.54 3.62 44.05 o -9 4 1 163.91 189.80 39.65 o -8 4 1 164.96 153.90 40.84 o -7 4 1 156.83 144.62 34.75 o -6 4 1 386.82 376.77 23.46 o -5 4 1 2324.56 2358.96 25.42 o -4 4 1 2757.61 2915.90 71.45 o -3 4 1 5274.48 5405.88 73.19 o -2 4 1 2995.80 2890.17 24.42 o -1 4 1 507.52 478.00 18.70 o 0 4 1 12705.77 12160.94 408.80 o 1 4 1 616.80 536.95 22.47 o 2 4 1 2744.99 2649.66 23.36 o 3 4 1 5225.20 4701.02 207.38 o 4 4 1 2773.51 2815.11 36.67 o 5 4 1 2258.30 2173.65 46.33 o 6 4 1 373.86 338.15 22.90 o 7 4 1 149.36 151.92 41.91 o 8 4 1 165.97 125.47 50.87 o 9 4 1 166.23 192.09 98.45 o -8 5 1 332.10 277.35 40.00 o -7 5 1 415.13 380.15 29.30 o -6 5 1 858.32 844.58 45.55 o -5 5 1 2152.19 2222.29 77.70 o -4 5 1 540.82 560.59 18.24 o -3 5 1 1546.10 1444.20 84.55 o -2 5 1 1726.63 1538.32 20.96 o -1 5 1 4938.27 4432.03 211.18 o 0 5 1 5103.35 5261.29 20.34 o 1 5 1 4878.78 4864.83 100.20 o 2 5 1 1789.77 1597.13 20.25 o 3 5 1 1589.84 1593.97 28.41 o 4 5 1 509.71 565.04 19.06 o 5 5 1 2203.76 2115.61 16.41 o 6 5 1 869.50 870.81 43.60 o 7 5 1 401.52 361.91 22.82 o 8 5 1 336.87 289.81 34.53 o -8 6 1 63.84 37.30 59.26 o -7 6 1 476.15 439.57 37.04 o -6 6 1 85.50 70.36 11.06 o -5 6 1 2062.11 2089.88 26.40 o -4 6 1 1702.28 1800.53 50.68 o -3 6 1 2977.23 2993.28 32.39 o -2 6 1 5709.02 5889.90 46.18 o -1 6 1 10302.07 9710.50 631.51 o 0 6 1 1794.97 1752.20 86.81 o 1 6 1 10393.70 10551.71 108.42 o 2 6 1 5707.28 5844.90 66.34 o 3 6 1 2938.97 2969.45 30.49 o 4 6 1 1674.11 1877.43 38.47 o 5 6 1 2029.94 1975.95 70.46 o 6 6 1 99.46 107.24 28.86 o 7 6 1 455.66 435.09 36.07 o 8 6 1 50.99 87.36 54.61 o -8 7 1 22.19 18.45 32.48 o -7 7 1 48.46 40.58 34.38 o -6 7 1 255.69 275.40 28.34 o -5 7 1 2434.13 2485.54 35.73 o -4 7 1 534.59 534.08 25.50 o -3 7 1 3721.21 3863.83 47.30 o -2 7 1 1105.37 1154.91 13.07 o -1 7 1 783.23 763.94 20.64 o 0 7 1 1118.21 1119.69 21.24 o 1 7 1 737.57 674.68 30.18 o 2 7 1 1129.44 1205.29 16.53 o 3 7 1 3617.93 3445.14 39.60 o 4 7 1 527.11 503.81 25.00 o 5 7 1 2445.06 2421.35 68.89 o 6 7 1 259.13 269.76 24.11 o 7 7 1 46.98 53.99 41.41 o 8 7 1 30.24 44.31 31.63 o -7 8 1 681.37 698.16 47.48 o -6 8 1 38.84 40.91 30.56 o -5 8 1 454.11 477.15 27.03 o -4 8 1 578.87 538.21 46.77 o -3 8 1 1413.69 1323.32 30.93 o -2 8 1 981.51 1031.10 38.65 o -1 8 1 2411.59 2462.54 25.53 o 0 8 1 1644.76 1657.69 28.54 o 1 8 1 2487.79 2465.96 67.44 o 2 8 1 1039.04 1114.05 17.87 o 3 8 1 1445.71 1405.95 23.93 o 4 8 1 567.62 534.94 24.11 o 5 8 1 451.96 463.56 25.10 o 6 8 1 40.48 84.70 38.64 o 7 8 1 716.37 669.72 58.21 o -7 9 1 504.96 500.67 34.72 o -6 9 1 112.50 124.04 40.23 o -5 9 1 216.06 236.17 27.32 o -4 9 1 404.07 434.20 28.06 o -3 9 1 578.58 595.60 24.80 o -2 9 1 951.99 980.89 24.36 o -1 9 1 1230.39 1251.97 14.86 o 0 9 1 2295.91 2734.64 462.51 o 1 9 1 1188.87 1195.42 65.55 o 2 9 1 986.65 989.74 24.22 o 3 9 1 564.02 580.82 30.39 o 4 9 1 429.25 399.74 24.12 o 5 9 1 199.49 228.22 29.19 o 6 9 1 133.20 122.97 28.37 o 7 9 1 496.44 518.88 68.93 o -7 10 1 10.06 39.24 35.96 o -6 10 1 396.69 446.95 35.44 o -5 10 1 442.46 498.51 61.80 o -4 10 1 357.04 395.24 29.56 o -3 10 1 1011.67 1131.47 71.63 o -2 10 1 235.00 258.90 24.57 o -1 10 1 45.25 55.45 42.41 o 0 10 1 2564.07 2629.10 74.26 o 1 10 1 30.09 24.42 23.79 o 2 10 1 250.47 261.47 13.97 o 3 10 1 1015.53 1096.00 44.36 o 4 10 1 374.47 384.62 26.55 o 5 10 1 449.50 470.79 29.64 o 6 10 1 383.88 394.72 38.08 o 7 10 1 9.05 -3.64 34.89 o -6 11 1 64.87 43.42 34.56 o -5 11 1 309.63 359.88 32.00 o -4 11 1 892.07 887.47 55.99 o -3 11 1 213.41 212.69 29.75 o -2 11 1 391.24 363.69 29.82 o -1 11 1 664.03 783.28 64.38 o 0 11 1 457.11 427.47 41.79 o 1 11 1 652.27 612.56 19.58 o 2 11 1 389.09 379.70 16.51 o 3 11 1 216.92 272.85 30.66 o 4 11 1 864.82 843.54 68.54 o 5 11 1 298.53 271.60 32.46 o 6 11 1 68.09 71.15 38.74 o -5 12 1 115.15 116.29 33.75 o -4 12 1 204.37 216.77 34.55 o -3 12 1 63.48 68.40 43.85 o -2 12 1 662.78 652.57 26.13 o -1 12 1 708.26 684.42 43.04 o 0 12 1 1330.73 1592.93 114.62 o 1 12 1 697.80 707.69 50.29 o 2 12 1 686.33 660.18 31.66 o 3 12 1 61.88 62.32 32.63 o 4 12 1 203.65 217.64 35.53 o 5 12 1 116.22 93.16 36.67 o -4 13 1 45.27 64.87 33.56 o -3 13 1 432.91 401.73 35.36 o -2 13 1 539.50 544.84 35.10 o -1 13 1 154.19 189.16 30.99 o 0 13 1 1272.70 1312.78 75.12 o 1 13 1 162.96 138.70 22.51 o 2 13 1 522.17 513.73 35.38 o 3 13 1 431.48 408.27 40.80 o 4 13 1 50.43 104.13 42.18 o -3 14 1 84.14 105.44 40.78 o -2 14 1 746.00 744.55 49.41 o -1 14 1 174.22 169.77 55.44 o 0 14 1 1.62 181.96 113.13 o 1 14 1 165.66 173.83 34.67 o 2 14 1 736.10 706.35 39.24 o 3 14 1 90.03 83.05 37.69 o -1 15 1 19.23 3.71 47.90 o 0 15 1 332.38 349.97 27.05 o 1 15 1 21.16 41.57 40.05 o 0 0 2 332.73 162.47 61.48 o 1 0 2 383.63 613.36 25.74 o 2 0 2 1296.29 1140.92 34.65 o 3 0 2 11735.92 12232.46 62.70 o 4 0 2 849.19 819.73 14.33 o 5 0 2 521.66 530.44 16.06 o 6 0 2 298.34 326.95 23.79 o 7 0 2 108.56 97.87 35.43 o 8 0 2 74.73 80.40 32.50 o 9 0 2 302.15 279.88 44.59 o -9 1 2 3.68 39.75 37.28 o -8 1 2 192.00 189.25 38.83 o -7 1 2 1194.50 1201.20 31.50 o -6 1 2 568.19 586.50 24.00 o -5 1 2 1733.31 1809.59 37.19 o -4 1 2 1053.17 1170.78 24.94 o -3 1 2 2720.91 2828.33 61.52 o -2 1 2 7125.41 7205.97 174.25 o -1 1 2 5848.25 5758.35 21.42 o 0 1 2 29075.17 26454.87 565.31 o 1 1 2 6015.38 5674.46 65.35 o 2 1 2 7267.62 7431.73 43.83 o 3 1 2 2794.35 2769.21 39.27 o 4 1 2 1026.45 1115.87 25.41 o 5 1 2 1616.71 1682.31 29.59 o 6 1 2 583.20 572.14 33.21 o 7 1 2 1150.30 1097.73 34.00 o 8 1 2 197.45 190.27 54.95 o 9 1 2 2.51 -5.81 47.02 o -9 2 2 150.17 118.30 45.83 o -8 2 2 50.76 83.18 53.98 o -7 2 2 106.97 106.87 32.43 o -6 2 2 966.15 943.29 28.36 o -5 2 2 2385.71 2266.79 25.03 o -4 2 2 8826.50 9261.11 313.04 o -3 2 2 5075.44 5317.83 107.43 o -2 2 2 15578.96 15765.12 149.37 o -1 2 2 316.57 338.17 5.82 o 0 2 2 166.04 154.15 6.32 o 1 2 2 276.54 276.49 10.95 o 2 2 2 15472.28 15397.55 165.15 o 3 2 2 4871.88 5129.01 110.62 o 4 2 2 8838.45 9089.83 189.76 o 5 2 2 2381.61 2334.72 108.34 o 6 2 2 952.11 938.80 23.44 o 7 2 2 99.30 96.33 31.43 o 8 2 2 56.43 13.20 55.94 o 9 2 2 148.45 161.39 66.17 o -9 3 2 70.07 99.47 39.31 o -8 3 2 590.13 586.42 33.59 o -7 3 2 129.80 103.71 27.12 o -6 3 2 3228.39 3331.80 31.17 o -5 3 2 313.02 312.38 21.89 o -4 3 2 1202.47 1202.93 23.45 o -3 3 2 1316.42 1338.92 23.66 o -2 3 2 6788.52 7317.31 28.43 o -1 3 2 3864.15 3487.07 165.18 o 0 3 2 17184.13 15184.41 487.87 o 1 3 2 3897.59 3820.18 42.43 o 2 3 2 6737.19 6972.05 76.55 o 3 3 2 1342.16 1341.23 33.71 o 4 3 2 1226.30 1209.81 58.33 o 5 3 2 309.26 260.24 34.49 o 6 3 2 3206.20 3310.58 120.38 o 7 3 2 134.03 165.46 28.08 o 8 3 2 600.40 572.97 32.95 o 9 3 2 70.05 91.92 47.83 o -9 4 2 84.78 108.64 38.95 o -8 4 2 193.43 172.99 37.57 o -7 4 2 113.42 114.37 27.94 o -6 4 2 15.02 15.26 28.05 o -5 4 2 286.74 301.78 22.24 o -4 4 2 4317.56 4723.39 125.83 o -3 4 2 76.83 89.63 8.65 o -2 4 2 21177.28 21976.80 640.58 o -1 4 2 242.97 245.79 9.12 o 0 4 2 1842.84 2101.66 24.64 o 1 4 2 222.74 234.34 9.63 o 2 4 2 21557.11 23123.73 264.12 o 3 4 2 57.97 65.68 16.83 o 4 4 2 4559.83 4737.82 23.99 o 5 4 2 274.71 293.65 12.97 o 6 4 2 10.06 10.18 14.07 o 7 4 2 115.32 126.13 27.87 o 8 4 2 202.22 192.61 22.46 o 9 4 2 88.58 65.84 39.21 o -8 5 2 35.46 74.24 41.73 o -7 5 2 296.27 288.41 35.99 o -6 5 2 658.18 664.54 31.56 o -5 5 2 1834.46 1941.52 23.96 o -4 5 2 304.36 315.50 10.06 o -3 5 2 382.79 398.30 16.63 o -2 5 2 286.31 336.15 16.10 o -1 5 2 6150.63 6206.69 63.88 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