#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/60/2216049.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_2216049_Fobs loop_ _publ_author_name 'Liu, Hai-Yan' 'Ma, Ji-Cheng' 'Yang, Jin' _publ_section_title ; catena-Poly[[[aquasilver(I)]-\m-2,3-dimethylpyrazine-\k^2^N:N'] 4-amino-2,5-dichlorobenzenesulfonate] ; _journal_coeditor_code LH2525 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2734 _journal_page_last m2735 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.265 _cell_angle_gamma 90.000 _cell_length_a 7.1620 _cell_length_b 16.2980 _cell_length_c 13.7210 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file lh2525Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21n in P2(1)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 370.34 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 7202.04 7746.55 228.69 o 4 0 0 3822.45 3562.95 99.81 o 6 0 0 254.15 332.77 36.46 o 8 0 0 420.07 441.56 47.72 o 2 1 0 6340.73 5761.04 88.66 o 3 1 0 3543.45 3589.77 69.62 o 4 1 0 2436.61 1945.97 40.87 o 5 1 0 1877.20 1753.04 40.16 o 6 1 0 998.47 1023.20 33.74 o 7 1 0 22.99 424.88 59.06 o 8 1 0 876.97 862.54 41.81 o 9 1 0 26.07 117.03 50.55 o 1 2 0 15302.93 15317.11 339.91 o 2 2 0 35914.59 35388.61 648.27 o 3 2 0 700.55 711.09 20.81 o 4 2 0 164.33 167.07 15.12 o 5 2 0 115.19 175.70 18.48 o 6 2 0 74.80 164.11 43.56 o 7 2 0 2.59 173.83 40.76 o 8 2 0 744.96 813.77 44.76 o 9 2 0 798.53 770.82 48.41 o 1 3 0 12324.14 12844.57 880.24 o 2 3 0 1910.83 1970.79 80.45 o 3 3 0 426.22 528.58 28.89 o 4 3 0 8229.22 6873.01 109.35 o 5 3 0 40.35 40.96 13.54 o 6 3 0 2997.27 2835.61 55.55 o 7 3 0 90.37 234.35 29.50 o 8 3 0 756.14 838.26 40.08 o 0 4 0 12454.82 15622.65 668.53 o 1 4 0 7976.96 7873.93 117.04 o 2 4 0 4481.83 6082.77 458.77 o 3 4 0 5673.11 5334.36 106.73 o 4 4 0 5455.65 5152.12 98.84 o 5 4 0 924.81 1024.29 36.91 o 6 4 0 412.92 552.75 143.50 o 7 4 0 1020.55 1039.19 54.08 o 8 4 0 216.55 219.46 36.91 o 2 5 0 8182.95 7726.54 158.24 o 3 5 0 1484.85 1165.71 36.50 o 4 5 0 11230.26 9969.02 189.76 o 5 5 0 1075.32 1101.99 34.02 o 6 5 0 12996.03 11673.02 243.85 o 7 5 0 1016.26 1041.28 47.64 o 8 5 0 274.17 385.86 35.54 o 0 6 0 1878.43 1893.29 56.28 o 1 6 0 1159.13 1975.66 47.55 o 2 6 0 1724.45 1711.67 51.77 o 3 6 0 5800.24 4885.88 73.07 o 4 6 0 23.22 107.66 65.14 o 5 6 0 818.84 688.10 33.66 o 6 6 0 46.31 267.23 51.08 o 7 6 0 177.25 315.37 32.81 o 8 6 0 23.99 389.60 32.37 o 1 7 0 8595.48 8805.53 143.77 o 2 7 0 1339.24 1197.67 37.19 o 3 7 0 4485.64 4121.42 73.52 o 4 7 0 6001.46 5605.68 88.46 o 5 7 0 5410.26 4781.42 128.20 o 6 7 0 2013.09 1923.97 119.02 o 7 7 0 2426.98 2361.07 71.49 o 8 7 0 1603.24 1734.17 57.24 o 0 8 0 10358.20 11393.17 271.75 o 1 8 0 7350.37 6845.63 132.77 o 2 8 0 153.23 225.94 22.71 o 3 8 0 111.73 151.16 20.30 o 4 8 0 659.09 626.71 29.30 o 5 8 0 602.20 717.79 84.93 o 6 8 0 272.65 148.63 59.79 o 7 8 0 154.40 164.69 26.18 o 8 8 0 1.44 67.48 27.41 o 1 9 0 3665.94 3901.55 66.53 o 2 9 0 40.05 68.43 16.26 o 3 9 0 6348.40 5735.86 162.91 o 4 9 0 93.90 55.23 19.99 o 5 9 0 2456.58 2120.94 59.05 o 6 9 0 1399.99 1343.28 59.37 o 7 9 0 2404.47 2110.93 76.51 o 8 9 0 0.56 88.65 27.12 o 0 10 0 482.72 525.33 32.79 o 1 10 0 2911.44 3208.06 62.63 o 2 10 0 3038.08 2729.61 75.31 o 3 10 0 67.83 61.09 26.99 o 4 10 0 4581.54 4352.98 81.04 o 5 10 0 19.38 6.95 15.55 o 6 10 0 338.20 308.02 47.26 o 7 10 0 161.38 170.34 27.65 o 1 11 0 0.18 12.48 12.93 o 2 11 0 1205.27 1747.64 51.33 o 3 11 0 4828.25 4241.33 110.39 o 4 11 0 94.05 73.95 22.63 o 5 11 0 807.99 687.98 34.83 o 6 11 0 56.57 54.61 30.32 o 7 11 0 1561.94 1504.34 51.31 o 0 12 0 270.54 444.95 37.97 o 1 12 0 6904.93 6474.94 95.21 o 2 12 0 1546.96 1525.15 54.02 o 3 12 0 3230.07 2873.44 77.49 o 4 12 0 9.13 23.76 19.13 o 5 12 0 361.20 359.15 49.91 o 6 12 0 16.91 9.17 16.65 o 7 12 0 603.56 817.49 48.68 o 1 13 0 5.44 12.38 10.95 o 2 13 0 365.33 316.72 41.12 o 3 13 0 710.16 629.12 34.94 o 4 13 0 133.24 181.66 25.52 o 5 13 0 2858.58 2697.07 62.89 o 6 13 0 0.01 8.48 16.25 o 7 13 0 380.57 365.69 44.31 o 0 14 0 2450.22 2584.98 100.59 o 1 14 0 2706.67 2474.68 53.58 o 2 14 0 851.11 845.49 45.03 o 3 14 0 1950.13 1860.09 70.80 o 4 14 0 38.36 16.83 19.85 o 5 14 0 7.96 2.15 18.08 o 6 14 0 98.46 74.47 26.40 o 1 15 0 94.06 204.32 19.86 o 2 15 0 30.11 26.86 28.26 o 3 15 0 1418.88 1369.67 56.36 o 4 15 0 197.06 189.18 26.81 o 5 15 0 44.28 37.84 30.50 o 6 15 0 41.96 45.94 22.90 o 0 16 0 858.82 947.85 56.32 o 1 16 0 566.07 910.08 36.07 o 2 16 0 490.85 445.96 38.97 o 3 16 0 147.64 175.15 36.63 o 4 16 0 821.97 858.34 44.93 o 5 16 0 31.18 36.02 25.28 o 1 17 0 1206.18 1086.99 34.05 o 2 17 0 100.61 99.47 29.06 o 3 17 0 482.15 390.96 48.70 o 4 17 0 80.18 108.49 26.33 o 5 17 0 642.01 697.30 44.47 o 0 18 0 518.82 506.61 82.03 o 1 18 0 192.60 271.58 14.50 o 2 18 0 178.42 198.06 32.41 o 3 18 0 0.12 3.39 23.45 o 4 18 0 230.25 199.88 30.77 o 1 19 0 2.35 9.30 28.17 o 2 19 0 154.90 207.64 34.95 o 3 19 0 598.25 592.07 47.08 o 0 20 0 38.02 47.79 14.03 o 1 20 0 61.79 82.54 31.86 o 2 20 0 160.06 196.12 35.59 o 1 21 0 57.63 265.27 136.74 o -9 0 1 191.34 337.93 93.26 o -7 0 1 13435.25 12796.69 316.50 o -5 0 1 6671.82 6274.27 151.56 o -3 0 1 2481.71 2196.98 52.23 o 1 0 1 1297.00 1114.69 36.89 o 3 0 1 66201.76 68147.96 2151.81 o 5 0 1 8804.01 8310.46 205.54 o 7 0 1 1769.99 2211.83 218.48 o -9 1 1 580.97 709.85 39.02 o -8 1 1 234.33 619.54 39.01 o -7 1 1 455.97 1234.70 43.44 o -6 1 1 51.33 231.06 59.21 o -5 1 1 1273.74 1312.53 36.65 o -4 1 1 84.76 146.08 17.62 o -3 1 1 17889.66 17705.99 286.82 o -2 1 1 264.13 227.42 16.80 o -1 1 1 23549.04 22770.29 505.61 o 1 1 1 1969.44 2032.45 90.48 o 2 1 1 8992.24 10184.86 724.39 o 3 1 1 9149.74 8409.45 127.96 o 4 1 1 104.17 104.60 13.03 o 5 1 1 3.39 178.20 69.91 o 6 1 1 43.82 254.42 25.29 o 7 1 1 697.28 1410.81 43.55 o 8 1 1 62.72 86.21 30.26 o -9 2 1 1477.67 1549.75 60.49 o -8 2 1 851.06 1063.33 55.23 o -7 2 1 2913.61 2954.52 84.71 o -6 2 1 632.82 676.18 60.97 o -5 2 1 11219.94 10519.02 156.96 o -4 2 1 160.09 197.29 14.75 o -3 2 1 13402.41 13742.07 215.14 o -2 2 1 69.64 40.27 13.28 o 1 2 1 2805.43 2543.06 41.86 o 2 2 1 19946.37 19979.32 350.33 o 3 2 1 6753.43 5541.19 85.18 o 4 2 1 817.44 753.84 24.57 o 5 2 1 3689.25 3324.36 76.63 o 6 2 1 272.57 905.41 41.77 o 7 2 1 4280.50 4030.70 146.59 o 8 2 1 33.62 426.00 32.53 o -9 3 1 45.43 285.53 36.30 o -8 3 1 862.62 985.81 41.25 o -7 3 1 12.01 140.25 47.75 o -6 3 1 268.16 394.65 28.00 o -5 3 1 155.51 172.15 21.65 o -4 3 1 242.84 277.61 16.51 o -3 3 1 23336.00 24628.52 502.53 o -2 3 1 134.92 117.93 19.48 o -1 3 1 11254.03 13235.61 203.15 o 0 3 1 266.57 320.81 15.97 o 1 3 1 6749.65 6343.86 104.42 o 2 3 1 9137.96 10246.35 223.01 o 3 3 1 1474.22 1364.28 35.95 o 4 3 1 101.65 127.06 17.39 o 5 3 1 1566.21 1674.09 84.44 o 6 3 1 277.41 393.41 71.78 o 7 3 1 2790.33 3424.77 78.58 o 8 3 1 215.65 280.64 68.83 o -8 4 1 495.40 666.17 47.04 o -7 4 1 992.84 975.25 42.78 o -6 4 1 555.73 1169.63 199.12 o -5 4 1 4029.64 3661.89 69.33 o -4 4 1 148.79 132.05 16.79 o -3 4 1 14888.08 13885.60 264.21 o -2 4 1 68.27 69.20 7.11 o -1 4 1 1181.64 2433.49 49.56 o 0 4 1 10512.01 12040.20 195.43 o 1 4 1 2105.70 1915.18 35.78 o 2 4 1 40.16 14.01 11.61 o 3 4 1 401.94 330.85 27.47 o 4 4 1 4309.70 3928.97 90.88 o 5 4 1 4400.21 3965.31 131.82 o 6 4 1 1494.94 1302.40 50.77 o 7 4 1 1689.53 1815.82 69.75 o 8 4 1 151.73 290.71 30.41 o -8 5 1 144.70 309.39 31.61 o -7 5 1 111.88 639.70 32.88 o -6 5 1 131.32 739.96 151.41 o -5 5 1 1454.43 1384.93 40.83 o -4 5 1 371.31 424.30 28.22 o -3 5 1 15232.62 14172.13 265.43 o -2 5 1 6857.71 6879.04 282.08 o -1 5 1 42041.98 44157.30 869.17 o 0 5 1 12498.62 14408.65 237.29 o 1 5 1 5686.67 5387.55 86.71 o 2 5 1 469.76 460.91 16.58 o 3 5 1 2488.07 2277.03 53.84 o 4 5 1 2019.55 1887.54 45.77 o 5 5 1 928.37 986.96 45.62 o 6 5 1 35.85 28.45 24.05 o 7 5 1 1712.37 1544.20 84.82 o 8 5 1 943.80 945.96 73.75 o -8 6 1 316.01 296.33 32.73 o -7 6 1 2976.62 2795.74 76.17 o -6 6 1 1128.13 1483.28 125.60 o -5 6 1 287.55 255.22 38.02 o -4 6 1 12190.61 10884.56 199.54 o -3 6 1 9613.32 9293.73 122.04 o -2 6 1 1146.17 1307.81 51.93 o -1 6 1 5366.87 5480.72 96.48 o 0 6 1 122.83 58.35 17.56 o 2 6 1 149.51 93.96 8.39 o 3 6 1 4450.45 4045.42 226.39 o 4 6 1 1072.74 894.28 69.88 o 5 6 1 168.46 158.51 23.26 o 6 6 1 5131.36 4972.21 166.87 o 7 6 1 491.67 600.99 37.44 o 8 6 1 22.08 259.76 31.79 o -8 7 1 24.82 118.48 30.03 o -7 7 1 4.86 310.80 28.22 o -6 7 1 78.81 105.46 35.72 o -5 7 1 323.37 281.30 24.05 o -4 7 1 6796.68 6337.51 87.95 o -3 7 1 7828.22 7333.06 132.34 o -2 7 1 9247.13 9058.41 178.55 o -1 7 1 1781.60 3333.24 61.36 o 0 7 1 7876.37 8149.03 131.59 o 1 7 1 27861.38 29130.39 516.60 o 2 7 1 3562.51 3476.73 83.75 o 3 7 1 196.51 165.87 10.81 o 4 7 1 9.03 29.28 19.35 o 5 7 1 117.83 67.51 26.05 o 6 7 1 809.25 977.09 102.51 o 7 7 1 269.08 397.54 43.33 o 8 7 1 1506.99 1411.19 70.77 o -8 8 1 575.53 491.36 36.15 o -7 8 1 1460.56 1461.89 53.90 o -6 8 1 3413.16 3154.26 59.97 o -5 8 1 23.55 37.34 4.47 o -4 8 1 982.02 794.87 32.59 o -3 8 1 183.01 206.84 26.60 o -2 8 1 5819.84 6424.31 123.17 o -1 8 1 1581.84 2564.76 55.49 o 0 8 1 2949.83 3762.93 77.96 o 2 8 1 664.41 883.42 45.67 o 3 8 1 6304.53 5924.35 98.10 o 4 8 1 7649.47 7154.60 114.55 o 5 8 1 70.45 66.24 11.54 o 6 8 1 927.67 1246.36 124.70 o 7 8 1 303.04 339.45 51.36 o 8 8 1 743.63 795.53 42.76 o -8 9 1 478.49 493.62 34.13 o -7 9 1 184.91 158.83 31.93 o -6 9 1 1700.55 1763.66 58.53 o -5 9 1 347.28 285.82 30.80 o -4 9 1 1435.22 1184.77 48.25 o -3 9 1 236.42 203.55 20.65 o -2 9 1 5282.25 5662.96 126.62 o -1 9 1 2786.41 3075.54 59.10 o 0 9 1 5341.33 5495.72 87.47 o 1 9 1 406.99 966.70 26.32 o 2 9 1 3607.69 3891.13 79.22 o 3 9 1 2856.89 2703.29 54.09 o 4 9 1 22.49 12.59 16.21 o 5 9 1 350.02 306.90 14.35 o 6 9 1 1079.40 1043.04 27.17 o 7 9 1 52.52 42.28 30.17 o 8 9 1 152.12 123.69 31.45 o -8 10 1 707.73 811.88 43.84 o -7 10 1 165.89 282.23 44.32 o -6 10 1 2744.84 2478.49 61.38 o -5 10 1 119.87 98.95 19.82 o -4 10 1 2529.68 2418.76 55.85 o -3 10 1 1646.16 1564.87 51.10 o -2 10 1 28.84 51.98 20.43 o -1 10 1 2616.58 2988.18 64.10 o 0 10 1 1431.25 1714.41 50.73 o 1 10 1 3996.36 4957.68 78.11 o 2 10 1 4979.27 4436.01 107.33 o 3 10 1 331.78 274.92 24.56 o 4 10 1 1662.90 1436.93 49.17 o 5 10 1 581.29 584.40 29.46 o 6 10 1 1944.80 1809.90 62.68 o 7 10 1 108.52 98.34 25.49 o -7 11 1 110.51 73.54 20.67 o -6 11 1 728.29 566.41 34.67 o -5 11 1 623.03 604.65 47.86 o -4 11 1 1328.94 1231.76 49.93 o -3 11 1 276.38 306.46 27.23 o -2 11 1 2128.81 2245.01 62.54 o -1 11 1 2.52 11.29 14.00 o 0 11 1 7956.02 8486.30 146.76 o 1 11 1 545.40 497.75 25.08 o 2 11 1 1017.69 1666.62 149.92 o 3 11 1 452.55 459.61 37.21 o 4 11 1 600.40 532.17 28.82 o 5 11 1 802.34 713.48 40.03 o 6 11 1 79.34 91.71 22.47 o 7 11 1 131.41 271.13 28.77 o -7 12 1 14.03 22.47 19.33 o -6 12 1 1028.63 964.98 41.85 o -5 12 1 1076.52 1142.57 37.92 o -4 12 1 1872.40 1679.99 47.39 o -3 12 1 25.29 29.42 18.27 o -2 12 1 148.84 127.28 28.70 o 0 12 1 6277.44 7221.17 131.50 o 1 12 1 48.07 291.25 18.58 o 2 12 1 3128.92 3093.08 75.35 o 3 12 1 381.43 320.24 30.05 o 4 12 1 4308.19 4038.11 85.58 o 5 12 1 0.04 -5.11 18.97 o 6 12 1 2124.09 1958.66 56.04 o 7 12 1 71.57 64.36 30.62 o -7 13 1 111.65 128.48 28.58 o -6 13 1 71.84 72.16 24.92 o -5 13 1 34.22 37.74 17.51 o -4 13 1 628.25 560.68 36.10 o -3 13 1 37.79 20.05 31.18 o -2 13 1 7950.84 8402.08 243.18 o -1 13 1 177.31 156.42 22.01 o 0 13 1 5650.58 6480.33 141.16 o 1 13 1 195.17 203.23 19.94 o 2 13 1 4.50 112.98 52.50 o 3 13 1 0.65 2.14 21.92 o 4 13 1 2408.06 2238.51 60.66 o 5 13 1 34.36 28.16 20.49 o 6 13 1 10.92 15.04 26.37 o 7 13 1 42.75 50.59 27.46 o -6 14 1 549.27 558.86 39.10 o -5 14 1 1050.40 1016.46 41.05 o -4 14 1 1434.58 1320.70 46.92 o -3 14 1 3.22 6.75 18.75 o -2 14 1 13.55 1.33 18.46 o -1 14 1 339.50 771.99 39.39 o 0 14 1 2749.35 2837.27 63.87 o 1 14 1 1536.03 1596.36 38.94 o 2 14 1 1425.86 1570.20 58.82 o 3 14 1 18.80 13.78 19.20 o 4 14 1 1550.13 1305.48 43.29 o 5 14 1 38.56 41.95 21.32 o 6 14 1 975.22 904.85 60.29 o -6 15 1 220.83 214.18 27.23 o -5 15 1 516.76 553.81 42.81 o -4 15 1 1103.85 1144.97 73.16 o -3 15 1 57.02 49.63 27.38 o -2 15 1 126.85 182.31 25.41 o -1 15 1 794.00 759.94 33.16 o 0 15 1 3056.65 3463.73 78.71 o 1 15 1 153.62 116.81 11.46 o 2 15 1 2282.02 2559.99 73.05 o 3 15 1 57.27 67.68 25.97 o 4 15 1 3.41 -5.23 17.55 o 5 15 1 580.64 524.33 37.98 o 6 15 1 95.69 99.59 25.91 o -6 16 1 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