#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:42:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181085 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216579.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_2216579_Fobs loop_ _publ_author_name 'Dong, Xian-Wu' 'Li, Wei' 'Li, Yu-Jie' _publ_section_title ; Di-\m-aqua-bis[(2-amino-4,5-dimethylbenzenesulfonato-\kN)aquasilver(I)] ; _journal_coeditor_code HY2095 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2910 _journal_volume 63 _journal_year 2007 _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 106.319 _cell_angle_gamma 90.000 _cell_length_a 12.5391 _cell_length_b 8.7406 _cell_length_c 11.3861 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7494 _cod_data_source_file hy2095Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21C in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 200.81 _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 26841.80 17752.35 170.90 o 2 0 0 822.63 739.69 42.84 o 3 0 0 34859.03 28030.83 1192.39 o 4 0 0 40322.93 34139.43 1171.83 o 5 0 0 22926.65 20750.40 421.18 o 6 0 0 8681.28 8644.07 193.82 o 7 0 0 4.72 1.53 5.05 o 8 0 0 1876.97 1762.87 69.69 o 9 0 0 2299.08 2231.76 79.71 o 10 0 0 1671.72 1731.55 43.58 o 11 0 0 1439.98 1390.55 42.57 o 12 0 0 301.33 251.77 24.33 o 13 0 0 17.00 43.90 20.37 o 14 0 0 1071.12 1314.66 75.70 o 15 0 0 153.81 186.70 45.12 o 16 0 0 100.16 64.07 44.34 o 1 1 0 7177.14 6950.95 518.46 o 2 1 0 2719.68 2755.58 161.03 o 3 1 0 3774.97 3869.50 174.78 o 4 1 0 3017.70 2976.12 114.00 o 5 1 0 73.24 69.61 4.27 o 6 1 0 2308.48 2407.25 38.60 o 7 1 0 893.44 855.51 18.34 o 8 1 0 553.43 532.34 13.65 o 9 1 0 21.81 16.80 7.58 o 10 1 0 2.22 7.78 8.40 o 11 1 0 0.18 1.73 9.41 o 12 1 0 195.98 211.11 19.47 o 13 1 0 30.97 28.66 15.97 o 14 1 0 0.54 2.83 17.25 o 15 1 0 6.90 4.61 24.51 o 16 1 0 19.55 4.40 41.43 o 0 2 0 11894.67 10884.48 891.90 o 1 2 0 8292.55 7924.59 426.68 o 2 2 0 47.78 54.19 4.09 o 3 2 0 1821.53 1812.28 77.98 o 4 2 0 5875.28 5745.28 271.09 o 5 2 0 18.99 7.69 3.31 o 6 2 0 740.73 858.03 38.09 o 7 2 0 61.85 71.38 7.39 o 8 2 0 3.48 6.77 6.39 o 9 2 0 404.59 390.38 18.56 o 10 2 0 1516.86 1449.85 66.54 o 11 2 0 734.26 722.56 27.92 o 12 2 0 263.30 273.77 21.12 o 13 2 0 23.33 24.34 16.15 o 14 2 0 290.83 339.78 27.59 o 15 2 0 231.62 218.68 31.93 o 1 3 0 321.98 263.34 42.28 o 2 3 0 5256.26 5229.24 310.14 o 3 3 0 8281.74 8237.21 489.29 o 4 3 0 3975.19 4192.32 241.95 o 5 3 0 535.10 627.56 31.11 o 6 3 0 2362.31 2431.67 107.78 o 7 3 0 2084.43 1991.68 71.73 o 8 3 0 2180.25 2017.09 71.38 o 9 3 0 444.92 419.53 20.35 o 10 3 0 738.98 660.10 32.10 o 11 3 0 990.32 945.88 41.23 o 12 3 0 414.07 432.81 26.63 o 13 3 0 189.76 203.94 22.26 o 14 3 0 8.86 7.28 23.05 o 15 3 0 1.96 3.42 26.36 o 0 4 0 4385.73 4113.54 331.10 o 1 4 0 7366.66 7268.56 327.33 o 2 4 0 1136.16 1139.25 42.13 o 3 4 0 107.66 97.25 7.42 o 4 4 0 942.65 862.96 43.90 o 5 4 0 9136.63 9167.79 535.64 o 6 4 0 7380.25 7576.05 345.96 o 7 4 0 827.33 805.09 28.84 o 8 4 0 1499.98 1339.41 79.99 o 9 4 0 2310.16 2293.58 52.21 o 10 4 0 1116.74 1075.64 63.32 o 11 4 0 18.22 23.78 16.98 o 12 4 0 87.01 109.30 23.90 o 13 4 0 20.11 37.56 23.15 o 14 4 0 4.43 -7.73 23.57 o 1 5 0 596.66 592.26 24.83 o 2 5 0 115.72 118.05 12.38 o 3 5 0 156.88 173.82 21.62 o 4 5 0 362.78 380.97 23.93 o 5 5 0 190.05 226.22 12.54 o 6 5 0 69.05 78.66 10.92 o 7 5 0 217.56 210.94 16.09 o 8 5 0 59.46 54.49 12.17 o 9 5 0 0.10 1.73 10.66 o 10 5 0 41.27 44.29 17.53 o 11 5 0 24.27 34.20 19.70 o 12 5 0 10.03 8.82 19.44 o 13 5 0 14.87 18.01 24.01 o 0 6 0 7836.65 7695.85 251.24 o 1 6 0 2882.21 2557.02 91.95 o 2 6 0 1371.07 1394.59 56.15 o 3 6 0 32.89 25.43 7.90 o 4 6 0 2699.18 2608.73 144.91 o 5 6 0 7707.28 7931.70 427.23 o 6 6 0 3425.99 3290.19 117.12 o 7 6 0 189.32 188.74 17.14 o 8 6 0 721.37 714.01 42.30 o 9 6 0 1954.28 1920.97 49.30 o 10 6 0 762.76 744.06 32.11 o 11 6 0 28.97 27.71 20.47 o 12 6 0 56.13 70.44 25.87 o 13 6 0 19.15 45.59 38.68 o 1 7 0 944.77 880.01 25.45 o 2 7 0 2647.46 2522.14 99.08 o 3 7 0 2754.91 2483.49 251.84 o 4 7 0 638.70 696.01 33.01 o 5 7 0 228.51 229.65 15.17 o 6 7 0 725.02 754.17 31.33 o 7 7 0 148.73 177.08 18.41 o 8 7 0 302.76 327.38 23.57 o 9 7 0 224.51 225.54 22.13 o 10 7 0 7.23 3.77 15.75 o 11 7 0 29.70 39.59 24.93 o 12 7 0 91.62 103.87 28.81 o 0 8 0 157.21 170.58 27.43 o 1 8 0 77.00 81.86 17.37 o 2 8 0 105.62 121.61 18.93 o 3 8 0 342.20 333.04 21.80 o 4 8 0 53.18 44.28 13.30 o 5 8 0 129.85 130.30 17.04 o 6 8 0 764.20 769.20 31.79 o 7 8 0 0.42 0.74 13.69 o 8 8 0 149.63 138.19 20.43 o 9 8 0 43.94 42.76 18.59 o 10 8 0 34.45 28.82 19.74 o 1 9 0 590.63 621.51 35.88 o 2 9 0 1020.24 1007.39 42.94 o 3 9 0 453.40 426.23 31.60 o 4 9 0 83.66 79.51 20.95 o 5 9 0 93.88 76.96 30.50 o 6 9 0 312.69 310.80 24.48 o 7 9 0 223.60 228.87 23.65 o 8 9 0 184.53 196.16 24.05 o 9 9 0 52.45 52.18 21.80 o 10 9 0 38.47 23.35 37.50 o 0 10 0 1244.01 1271.98 72.79 o 1 10 0 523.48 507.96 37.63 o 2 10 0 6.13 4.96 18.60 o 3 10 0 420.62 414.10 35.57 o 4 10 0 70.00 82.78 34.12 o 5 10 0 198.18 188.43 38.83 o 6 10 0 90.40 91.89 37.50 o 7 10 0 38.52 36.40 35.85 o 8 10 0 15.38 1.41 41.66 o 1 11 0 21.62 26.13 23.34 o 2 11 0 2.03 -3.87 23.98 o 3 11 0 79.77 74.60 42.37 o -16 1 1 15.06 -0.55 38.68 o -15 1 1 6.95 3.74 18.79 o -14 1 1 18.93 50.25 18.21 o -13 1 1 30.68 56.29 16.15 o -12 1 1 72.72 73.05 14.77 o -11 1 1 362.38 407.07 18.60 o -10 1 1 2732.93 2754.17 44.38 o -9 1 1 318.05 310.95 14.42 o -8 1 1 630.67 620.47 14.28 o -7 1 1 7639.39 7344.36 121.53 o -6 1 1 6892.68 6174.34 120.14 o -5 1 1 3988.58 3852.12 95.25 o -4 1 1 731.93 741.41 47.18 o -3 1 1 8858.55 9052.25 305.38 o -2 1 1 6440.67 6607.96 233.28 o -1 1 1 2915.98 2744.15 101.41 o 0 1 1 1240.16 1261.98 40.35 o 1 1 1 13678.99 14423.23 332.26 o 2 1 1 102.43 64.55 7.01 o 3 1 1 13766.18 13109.45 114.77 o 4 1 1 17305.39 16204.89 268.27 o 5 1 1 4740.20 4256.26 72.07 o 6 1 1 29.82 40.43 5.56 o 7 1 1 1555.01 1438.98 28.38 o 8 1 1 2588.99 2443.37 57.37 o 9 1 1 2570.77 2482.48 70.17 o 10 1 1 18.56 30.84 10.03 o 11 1 1 80.66 102.98 15.06 o 12 1 1 49.96 84.10 16.13 o 13 1 1 1.19 -0.32 14.88 o 14 1 1 10.60 18.95 18.87 o 15 1 1 133.51 108.49 30.53 o -16 2 1 1.94 1.49 38.44 o -15 2 1 348.64 376.23 36.68 o -14 2 1 212.50 214.93 29.15 o -13 2 1 120.58 129.38 18.45 o -12 2 1 11.99 7.62 12.95 o -11 2 1 77.55 68.33 13.02 o -10 2 1 712.01 700.65 25.42 o -9 2 1 5448.23 5165.20 49.04 o -8 2 1 1296.98 1213.08 32.85 o -7 2 1 1.22 3.75 4.40 o -6 2 1 1639.73 1715.07 58.22 o -5 2 1 1070.07 949.42 36.26 o -4 2 1 9629.78 10424.57 469.39 o -3 2 1 11566.17 12259.36 808.92 o -2 2 1 7585.27 7942.99 448.39 o -1 2 1 7328.15 7130.55 1417.77 o 0 2 1 2170.97 2118.63 285.10 o 1 2 1 13085.19 13448.38 457.24 o 2 2 1 8409.18 8618.50 160.04 o 3 2 1 4872.48 4939.69 135.97 o 4 2 1 740.66 846.33 67.87 o 5 2 1 3333.08 3098.47 56.99 o 6 2 1 4200.23 3758.96 72.43 o 7 2 1 6045.47 5665.57 80.31 o 8 2 1 1265.91 1161.31 21.65 o 9 2 1 16.89 11.19 11.97 o 10 2 1 465.94 509.37 30.06 o 11 2 1 594.15 594.61 33.15 o 12 2 1 804.06 810.53 32.30 o 13 2 1 200.25 173.92 21.86 o 14 2 1 11.94 5.77 18.76 o 15 2 1 147.20 186.96 27.21 o -15 3 1 69.01 78.95 28.46 o -14 3 1 41.15 25.74 23.12 o -13 3 1 252.52 244.15 27.75 o -12 3 1 195.35 184.99 24.51 o -11 3 1 15.44 8.40 11.73 o -10 3 1 334.35 306.88 25.78 o -9 3 1 638.93 580.38 22.28 o -8 3 1 173.46 152.68 12.62 o -7 3 1 466.15 442.41 15.31 o -6 3 1 697.07 829.37 33.14 o -5 3 1 1433.28 1460.24 63.02 o -4 3 1 2392.55 2190.03 142.97 o -3 3 1 346.04 316.65 13.28 o -2 3 1 775.45 677.63 25.16 o -1 3 1 2108.93 2025.67 48.55 o 0 3 1 1414.50 1332.58 28.67 o 1 3 1 195.20 242.00 6.46 o 2 3 1 233.44 222.40 8.51 o 3 3 1 297.22 320.40 11.32 o 4 3 1 299.14 335.82 15.60 o 5 3 1 255.08 286.81 11.61 o 6 3 1 152.97 133.94 10.91 o 7 3 1 921.96 888.51 29.43 o 8 3 1 311.32 329.87 18.02 o 9 3 1 109.25 104.98 16.45 o 10 3 1 1783.30 1760.99 71.73 o 11 3 1 184.68 182.66 23.03 o 12 3 1 31.77 23.34 18.53 o 13 3 1 179.35 212.72 23.61 o 14 3 1 119.64 134.37 24.30 o 15 3 1 3.44 -5.42 37.18 o -14 4 1 178.16 182.04 29.65 o -13 4 1 202.85 196.77 26.74 o -12 4 1 25.34 19.96 18.33 o -11 4 1 155.89 133.20 20.62 o -10 4 1 72.55 82.81 13.68 o -9 4 1 1468.48 1338.66 89.14 o -8 4 1 1384.62 1383.51 39.71 o -7 4 1 353.92 350.64 22.06 o -6 4 1 73.52 77.15 8.27 o -5 4 1 2405.61 2470.78 155.69 o -4 4 1 2630.54 2695.20 123.58 o -3 4 1 10187.41 10258.09 427.84 o -2 4 1 4852.05 4842.66 179.28 o -1 4 1 9.18 16.71 4.28 o 0 4 1 1742.07 1654.86 21.38 o 1 4 1 14072.26 15076.08 502.70 o 2 4 1 7138.27 7222.30 330.65 o 3 4 1 2726.59 2789.47 118.70 o 4 4 1 2.44 5.50 5.51 o 5 4 1 1171.09 1118.55 56.67 o 6 4 1 3389.57 3217.46 122.06 o 7 4 1 3008.13 2826.40 82.84 o 8 4 1 1128.81 1096.91 29.67 o 9 4 1 238.84 222.61 21.55 o 10 4 1 195.84 209.79 23.53 o 11 4 1 315.76 333.30 29.54 o 12 4 1 413.11 433.48 35.01 o 13 4 1 108.09 107.41 27.12 o 14 4 1 0.02 2.34 25.53 o -14 5 1 14.48 8.69 24.35 o -13 5 1 394.04 339.26 35.02 o -12 5 1 952.22 843.45 64.85 o -11 5 1 89.98 122.10 22.13 o -10 5 1 71.96 49.36 13.79 o -9 5 1 76.04 64.63 13.32 o -8 5 1 29.11 29.39 11.00 o -7 5 1 280.71 268.32 17.52 o -6 5 1 1981.27 1891.02 107.51 o -5 5 1 2705.26 2598.82 170.05 o -4 5 1 1389.45 1329.08 73.51 o -3 5 1 1055.17 1028.48 54.51 o -2 5 1 5164.61 4394.17 190.45 o -1 5 1 10362.68 9460.75 276.51 o 0 5 1 6252.11 6127.35 170.30 o 1 5 1 152.69 175.47 8.20 o 2 5 1 3949.13 3775.58 184.89 o 3 5 1 6472.74 6342.45 322.17 o 4 5 1 2520.23 2517.86 129.40 o 5 5 1 24.72 26.10 7.64 o 6 5 1 483.32 483.26 20.99 o 7 5 1 2.47 0.95 9.30 o 8 5 1 112.06 117.63 14.19 o 9 5 1 1743.99 1346.81 462.75 o 10 5 1 571.33 570.43 49.68 o 11 5 1 259.08 219.74 27.77 o 12 5 1 55.83 76.45 24.06 o 13 5 1 341.79 378.98 36.61 o -13 6 1 12.18 2.95 24.74 o -12 6 1 0.10 6.22 21.70 o -11 6 1 2.47 -4.52 19.54 o -10 6 1 102.13 126.37 18.49 o -9 6 1 20.83 25.21 13.77 o -8 6 1 139.36 143.77 15.85 o -7 6 1 8.56 2.86 10.72 o -6 6 1 368.60 420.19 18.13 o -5 6 1 167.88 171.44 12.18 o -4 6 1 130.91 157.25 13.48 o -3 6 1 30.01 35.14 8.91 o -2 6 1 4.57 10.03 7.74 o -1 6 1 11.55 28.19 6.71 o 0 6 1 696.19 674.41 16.64 o 1 6 1 166.64 164.32 12.60 o 2 6 1 0.90 4.45 6.80 o 3 6 1 254.59 266.08 15.60 o 4 6 1 13.78 11.66 7.57 o 5 6 1 79.95 82.90 10.58 o 6 6 1 764.74 771.90 33.51 o 7 6 1 106.62 106.57 14.73 o 8 6 1 4.33 4.26 11.51 o 9 6 1 18.19 17.14 13.63 o 10 6 1 9.05 8.30 19.25 o 11 6 1 11.33 8.22 21.65 o 12 6 1 16.69 9.93 24.22 o -12 7 1 162.40 170.97 30.32 o -11 7 1 71.76 70.77 25.48 o -10 7 1 55.36 59.95 18.23 o -9 7 1 51.02 45.86 15.96 o -8 7 1 21.61 25.87 14.49 o -7 7 1 235.26 254.37 19.93 o -6 7 1 122.29 130.37 16.05 o -5 7 1 1060.76 1050.67 58.26 o -4 7 1 417.79 430.66 21.02 o -3 7 1 320.52 318.31 33.98 o -2 7 1 3155.90 3097.59 82.50 o -1 7 1 2990.47 2966.35 104.28 o 0 7 1 174.42 169.43 17.23 o 1 7 1 288.93 266.81 17.63 o 2 7 1 1945.91 1777.36 103.26 o 3 7 1 1442.46 1433.22 58.75 o 4 7 1 30.13 31.28 10.00 o 5 7 1 137.58 137.26 15.20 o 6 7 1 48.94 50.07 13.90 o 7 7 1 16.53 18.67 13.65 o 8 7 1 8.55 5.46 13.50 o 9 7 1 114.62 90.41 18.12 o 10 7 1 140.52 109.26 25.32 o 11 7 1 23.00 12.26 23.08 o -11 8 1 9.96 9.82 20.85 o -10 8 1 188.10 197.01 24.69 o -9 8 1 872.10 885.96 37.62 o -8 8 1 805.64 842.40 43.10 o -7 8 1 309.56 341.56 24.24 o -6 8 1 377.39 392.27 25.28 o -5 8 1 423.82 470.76 24.51 o -4 8 1 2942.95 2833.80 137.41 o -3 8 1 1234.29 1227.49 81.64 o -2 8 1 648.38 590.22 32.18 o -1 8 1 161.42 170.07 20.59 o 0 8 1 1061.98 1032.43 38.76 o 1 8 1 1821.65 1858.48 50.00 o 2 8 1 2014.42 2069.78 52.59 o 3 8 1 746.80 694.30 220.67 o 4 8 1 2.68 3.99 10.43 o 5 8 1 586.42 588.35 44.92 o 6 8 1 1025.11 1047.13 46.69 o 7 8 1 1316.42 1291.62 61.73 o 8 8 1 44.62 53.95 18.27 o 9 8 1 0.03 0.15 17.07 o 10 8 1 191.61 231.94 26.48 o -10 9 1 45.44 46.14 28.17 o -9 9 1 0.63 -3.83 16.90 o -8 9 1 31.94 27.44 18.36 o -7 9 1 490.29 439.36 36.94 o -6 9 1 247.75 215.49 27.35 o -5 9 1 0.07 -1.57 22.01 o -4 9 1 476.03 493.77 33.18 o -3 9 1 153.07 154.46 23.18 o -2 9 1 3.74 1.74 15.55 o -1 9 1 13.99 23.46 17.34 o 0 9 1 54.78 57.11 18.20 o 1 9 1 317.56 339.63 28.13 o 2 9 1 88.55 94.41 20.80 o 3 9 1 19.51 12.23 16.90 o 4 9 1 524.80 532.19 51.41 o 5 9 1 391.41 422.87 28.01 o 6 9 1 150.16 158.80 21.66 o 7 9 1 51.71 36.56 18.98 o 8 9 1 156.64 161.14 24.35 o 9 9 1 37.57 46.42 22.45 o -7 10 1 31.54 28.69 35.37 o -6 10 1 4.10 9.51 28.93 o -5 10 1 45.02 31.92 28.93 o -4 10 1 322.29 282.99 31.11 o -3 10 1 478.32 441.42 36.02 o -2 10 1 17.30 17.06 20.68 o -1 10 1 0.20 6.67 18.57 o 0 10 1 48.09 37.26 21.29 o 1 10 1 226.72 233.54 28.74 o 2 10 1 493.96 507.71 37.79 o 3 10 1 313.86 358.70 32.28 o 4 10 1 78.35 52.35 33.09 o 5 10 1 213.33 205.72 42.76 o 6 10 1 242.26 259.73 44.26 o 7 10 1 72.92 114.30 42.76 o -3 11 1 291.75 277.50 34.73 o -2 11 1 200.03 214.32 31.39 o -1 11 1 119.68 120.90 29.23 o 0 11 1 68.63 79.19 26.02 o 1 11 1 109.40 125.20 29.09 o 2 11 1 0.18 1.32 24.39 o -15 0 2 33.02 1.97 32.31 o -14 0 2 661.55 659.77 56.21 o -13 0 2 1500.15 1563.34 49.29 o -12 0 2 1249.84 1315.44 43.00 o -11 0 2 328.97 384.00 26.03 o -10 0 2 3237.80 3006.08 102.15 o -9 0 2 181.88 158.85 18.91 o -8 0 2 4677.20 4454.02 53.29 o -7 0 2 4457.42 4341.02 47.71 o -6 0 2 6377.00 6200.46 43.34 o -5 0 2 2401.18 2198.01 32.43 o -4 0 2 9644.21 10479.02 89.46 o -3 0 2 33777.65 35126.79 639.02 o -2 0 2 39351.43 41740.98 1511.80 o -1 0 2 14423.74 15548.97 823.51 o 0 0 2 921.07 870.28 19.02 o 1 0 2 28591.53 27684.18 228.44 o 2 0 2 11503.13 12343.29 515.40 o 3 0 2 11699.00 13495.90 75.86 o 4 0 2 1085.78 1292.59 44.61 o 5 0 2 3858.16 4568.21 126.09 o 6 0 2 3279.78 3654.19 164.88 o 7 0 2 2243.07 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