#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214569.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_2214569_Fobs loop_ _publ_author_name 'Li, Yu-Jie' 'Dong, Xian-Wu' 'Wu, Hua' _publ_section_title ; Diaquasilver(I) 6-aminonaphthalene-1-sulfonate monohydrate ; _journal_coeditor_code CF2112 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2230 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.989 _cell_angle_gamma 90.000 _cell_length_a 8.8780 _cell_length_b 9.0141 _cell_length_c 9.5576 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7496 _[local]_cod_data_source_file cf2112Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.63 _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' 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 -11 0 134.40 132.73 15.19 o 2 -11 0 8.15 11.14 9.41 o 3 -11 0 6.44 7.52 9.57 o 4 -11 0 17.60 20.05 15.63 o 0 -10 0 25.18 13.08 9.69 o 1 -10 0 43.36 45.83 8.66 o 2 -10 0 12.91 11.47 7.84 o 3 -10 0 71.27 68.80 10.44 o 4 -10 0 10.74 9.81 7.82 o 5 -10 0 62.05 64.20 11.54 o 1 -9 0 194.19 208.91 12.41 o 2 -9 0 87.65 98.42 9.81 o 3 -9 0 10.73 13.04 7.07 o 4 -9 0 85.91 88.53 9.91 o 5 -9 0 11.59 15.34 8.39 o 0 -8 0 778.42 872.78 28.79 o 1 -8 0 38.38 45.70 7.01 o 2 -8 0 221.57 214.31 11.51 o 3 -8 0 210.86 213.67 11.74 o 4 -8 0 93.06 101.37 9.48 o 5 -8 0 81.18 87.26 9.63 o 7 -8 0 19.28 11.15 11.96 o 1 -7 0 1258.60 1289.86 22.45 o 2 -7 0 32.35 35.37 5.94 o 3 -7 0 247.58 252.88 11.56 o 4 -7 0 103.87 103.78 11.64 o 5 -7 0 72.09 70.68 6.68 o 6 -7 0 49.07 57.61 12.94 o 7 -7 0 47.63 41.45 9.34 o 8 -7 0 12.56 14.12 13.92 o 0 -6 0 2048.78 2122.53 20.51 o 1 -6 0 37.71 37.84 3.06 o 2 -6 0 800.45 866.92 10.31 o 3 -6 0 116.29 119.10 6.12 o 4 -6 0 42.86 43.31 4.91 o 5 -6 0 240.20 263.98 9.61 o 6 -6 0 88.46 80.05 8.52 o 7 -6 0 57.09 56.26 8.74 o 8 -6 0 26.08 34.17 13.78 o 9 -6 0 19.88 31.20 16.41 o 1 -5 0 2717.25 2855.37 17.18 o 2 -5 0 694.33 801.28 9.24 o 3 -5 0 172.61 169.27 6.21 o 4 -5 0 869.09 906.23 24.35 o 5 -5 0 24.38 23.73 4.07 o 6 -5 0 347.57 317.17 23.85 o 7 -5 0 41.78 46.17 7.67 o 8 -5 0 29.76 25.23 11.15 o 9 -5 0 19.61 21.85 14.73 o 0 -4 0 7836.31 8036.27 43.40 o 1 -4 0 613.78 672.57 7.12 o 2 -4 0 1003.52 1141.72 38.71 o 3 -4 0 949.46 985.97 15.54 o 4 -4 0 71.75 107.07 85.62 o 5 -4 0 1590.78 1502.39 40.05 o 6 -4 0 50.67 49.44 6.48 o 7 -4 0 68.57 75.26 12.21 o 8 -4 0 14.70 11.15 9.55 o 9 -4 0 8.26 13.61 12.88 o 1 -3 0 4288.76 4441.41 51.25 o 2 -3 0 2806.13 3247.86 76.17 o 3 -3 0 1834.57 2256.41 29.94 o 4 -3 0 2784.40 2727.04 114.29 o 5 -3 0 288.84 285.05 7.99 o 6 -3 0 619.31 584.43 54.03 o 7 -3 0 20.74 16.58 8.85 o 8 -3 0 4.55 3.08 9.75 o 9 -3 0 59.27 66.99 15.29 o 0 -2 0 6474.44 6297.28 112.77 o 1 -2 0 3727.60 4078.37 21.40 o 2 -2 0 3172.81 3632.35 31.03 o 3 -2 0 1183.87 1280.37 44.21 o 4 -2 0 209.38 222.44 8.49 o 5 -2 0 1419.77 1346.82 31.06 o 6 -2 0 154.79 154.23 16.45 o 7 -2 0 183.23 203.67 16.44 o 8 -2 0 3.40 1.79 7.95 o 9 -2 0 23.84 22.24 12.16 o 1 -1 0 5512.49 5864.11 55.48 o 2 -1 0 353.78 385.21 8.53 o 3 -1 0 1141.92 1325.83 47.34 o 4 -1 0 1855.80 1843.22 66.37 o 5 -1 0 96.86 101.02 4.79 o 6 -1 0 339.95 356.41 24.62 o 7 -1 0 473.60 497.56 22.66 o 8 -1 0 96.76 107.61 14.23 o 9 -1 0 97.81 109.54 16.52 o 10 -1 0 14.23 13.16 12.60 o 1 0 0 25.58 37.01 1.54 o 2 0 0 6897.69 6998.51 532.96 o 3 0 0 187.46 199.48 11.60 o 4 0 0 292.26 354.48 11.77 o 5 0 0 1144.36 1041.05 42.44 o 6 0 0 92.82 82.51 9.44 o 7 0 0 797.30 778.64 26.86 o 8 0 0 128.40 127.69 15.77 o 9 0 0 24.51 25.88 12.32 o 10 0 0 49.38 49.85 15.94 o 2 1 0 364.07 424.01 9.89 o 3 1 0 1166.88 1277.26 141.00 o 4 1 0 1778.52 1753.62 183.16 o 5 1 0 93.88 102.59 6.18 o 6 1 0 333.91 332.70 21.73 o 7 1 0 458.00 462.74 21.85 o 8 1 0 83.76 89.09 12.77 o 9 1 0 91.44 90.88 15.54 o 10 1 0 14.18 13.67 14.34 o 1 2 0 3828.66 3671.89 24.73 o 3 2 0 1262.23 1398.65 21.68 o 4 2 0 199.34 215.83 11.04 o 5 2 0 1437.85 1435.09 29.10 o 6 2 0 144.75 156.79 13.25 o 7 2 0 189.34 224.62 16.86 o 8 2 0 7.19 5.07 9.47 o 9 2 0 25.14 25.99 12.74 o 10 2 0 2.95 3.95 13.81 o 2 3 0 2806.66 2899.81 26.80 o 3 3 0 1882.07 -0.08 2.83 o 4 3 0 2914.33 2867.60 36.19 o 5 3 0 285.94 297.58 14.56 o 6 3 0 629.27 621.10 22.41 o 7 3 0 15.70 11.99 8.29 o 8 3 0 4.60 2.97 9.21 o 9 3 0 54.07 50.33 14.09 o 10 3 0 14.95 10.22 14.87 o 3 4 0 917.36 848.47 17.98 o 4 4 0 67.67 0.92 4.15 o 5 4 0 1554.14 1465.61 29.80 o 6 4 0 55.54 53.35 9.33 o 7 4 0 64.74 68.25 11.51 o 8 4 0 17.38 11.93 11.20 o 9 4 0 8.95 14.65 12.86 o 4 5 0 833.28 785.31 20.19 o 5 5 0 25.49 27.17 7.53 o 6 5 0 356.04 289.82 17.34 o 7 5 0 45.53 46.60 11.23 o 8 5 0 30.96 32.85 12.27 o -3 -11 1 17.72 19.86 9.89 o -2 -11 1 24.37 13.99 8.78 o -1 -11 1 9.27 4.03 8.63 o 0 -11 1 201.65 213.16 15.99 o 1 -11 1 4.21 3.22 8.30 o 2 -11 1 17.97 20.31 9.35 o 3 -11 1 4.75 5.16 9.17 o -6 -10 1 8.28 7.29 10.12 o -5 -10 1 9.23 10.32 9.22 o -4 -10 1 11.75 17.30 8.82 o -3 -10 1 38.88 32.64 8.65 o -2 -10 1 4.73 3.02 6.85 o -1 -10 1 18.12 13.36 7.62 o 0 -10 1 30.82 32.76 8.17 o 1 -10 1 77.71 78.14 9.94 o 2 -10 1 7.95 5.47 7.35 o 3 -10 1 13.55 7.13 8.22 o 4 -10 1 29.81 30.71 9.82 o -6 -9 1 29.34 27.42 9.44 o -5 -9 1 59.47 71.73 9.87 o -4 -9 1 29.80 25.61 7.94 o -3 -9 1 32.62 33.07 7.87 o -2 -9 1 110.72 106.15 9.69 o -1 -9 1 4.20 5.56 5.89 o 0 -9 1 530.10 543.15 17.74 o 1 -9 1 57.00 66.19 8.43 o 2 -9 1 186.47 173.17 11.94 o 3 -9 1 5.36 3.16 6.86 o 4 -9 1 7.77 7.79 7.68 o 6 -9 1 25.79 23.72 13.50 o -6 -8 1 57.59 52.46 9.20 o -5 -8 1 23.05 13.30 6.97 o -4 -8 1 276.02 312.62 14.19 o -3 -8 1 37.36 34.45 6.70 o -2 -8 1 180.58 182.66 10.96 o -1 -8 1 212.77 213.55 11.40 o 0 -8 1 24.55 33.40 6.52 o 1 -8 1 49.88 44.00 6.96 o 2 -8 1 105.02 100.06 8.66 o 3 -8 1 33.92 26.40 6.48 o 4 -8 1 144.68 140.04 11.13 o 6 -8 1 70.28 74.75 14.82 o 7 -8 1 23.31 25.43 13.98 o -6 -7 1 6.81 10.72 6.59 o -5 -7 1 627.15 620.58 17.55 o -4 -7 1 0.83 1.83 5.07 o -3 -7 1 301.32 318.08 12.69 o -2 -7 1 49.54 48.52 6.26 o -1 -7 1 213.60 239.47 10.99 o 0 -7 1 213.41 205.54 9.96 o 1 -7 1 106.36 114.29 6.50 o 2 -7 1 127.98 130.00 7.10 o 3 -7 1 468.51 482.23 11.78 o 4 -7 1 0.59 2.41 4.32 o 5 -7 1 326.48 334.02 20.19 o 6 -7 1 22.42 18.86 7.65 o 7 -7 1 34.46 28.65 9.19 o 8 -7 1 3.88 2.94 14.54 o -9 -6 1 25.58 42.68 16.69 o -8 -6 1 4.81 1.71 10.89 o -7 -6 1 22.89 23.64 11.18 o -6 -6 1 203.14 247.31 9.73 o -5 -6 1 77.05 76.09 5.18 o -4 -6 1 1198.37 1153.54 33.22 o -3 -6 1 270.71 319.33 7.21 o -2 -6 1 785.36 881.45 20.54 o -1 -6 1 417.87 409.98 9.02 o 0 -6 1 18.19 20.00 3.38 o 1 -6 1 756.84 816.29 14.01 o 2 -6 1 572.61 629.65 11.59 o 3 -6 1 30.26 34.79 5.78 o 4 -6 1 464.89 441.26 28.71 o 5 -6 1 5.80 4.27 5.39 o 6 -6 1 202.87 188.26 15.01 o 7 -6 1 21.55 26.65 8.28 o 8 -6 1 2.03 2.77 13.19 o -9 -5 1 11.64 16.69 12.88 o -8 -5 1 93.37 90.66 14.65 o -7 -5 1 52.06 56.74 11.40 o -6 -5 1 186.60 201.89 15.10 o -5 -5 1 603.39 598.03 44.67 o -4 -5 1 184.02 170.70 10.95 o -3 -5 1 1203.60 1249.86 41.93 o -2 -5 1 877.63 946.47 10.55 o -1 -5 1 232.35 236.86 4.92 o 0 -5 1 2507.04 2395.84 15.20 o 1 -5 1 492.57 533.11 6.88 o 2 -5 1 936.74 874.45 21.05 o 3 -5 1 470.26 502.41 10.13 o 4 -5 1 57.76 58.14 4.82 o 5 -5 1 755.60 668.40 32.77 o 6 -5 1 122.02 130.03 17.21 o 7 -5 1 69.49 84.05 9.26 o 8 -5 1 56.43 64.28 15.52 o -10 -4 1 3.71 1.82 14.26 o -9 -4 1 53.67 53.72 14.17 o -8 -4 1 80.67 88.36 14.00 o -7 -4 1 357.29 397.21 20.78 o -6 -4 1 392.91 414.91 14.49 o -5 -4 1 591.69 599.23 43.45 o -4 -4 1 758.62 721.48 32.11 o -3 -4 1 68.11 70.00 4.14 o -2 -4 1 304.79 351.62 9.41 o -1 -4 1 2354.97 2528.42 29.91 o 0 -4 1 27.21 32.18 2.07 o 1 -4 1 3130.01 2854.12 44.63 o 2 -4 1 543.71 581.85 9.25 o 3 -4 1 427.37 482.84 9.01 o 4 -4 1 281.09 287.14 9.46 o 5 -4 1 16.79 26.55 5.40 o 6 -4 1 190.59 217.22 11.40 o 7 -4 1 109.51 121.98 10.39 o 8 -4 1 67.01 64.42 14.42 o 9 -4 1 17.23 13.08 12.63 o -10 -3 1 60.40 77.86 16.13 o -9 -3 1 38.85 58.68 13.92 o -8 -3 1 166.74 194.68 17.64 o -7 -3 1 425.36 457.11 21.59 o -6 -3 1 525.68 578.06 15.15 o -5 -3 1 1056.96 805.94 566.96 o -4 -3 1 219.09 226.61 7.80 o -3 -3 1 808.22 933.33 52.68 o -2 -3 1 1113.81 1180.35 43.42 o -1 -3 1 202.05 240.51 4.93 o 0 -3 1 8488.56 8165.00 90.07 o 1 -3 1 1283.31 1380.20 11.71 o 2 -3 1 1177.59 1117.51 79.79 o 3 -3 1 921.51 1128.66 23.20 o 4 -3 1 27.03 23.00 2.74 o 5 -3 1 543.00 560.51 31.51 o 6 -3 1 260.20 241.62 21.06 o 7 -3 1 70.44 71.75 8.19 o 8 -3 1 254.51 273.33 21.82 o 9 -3 1 1.95 7.48 11.62 o -10 -2 1 20.17 15.85 13.95 o -9 -2 1 86.15 85.73 13.98 o -8 -2 1 156.82 171.32 15.77 o -7 -2 1 135.51 132.84 12.97 o -6 -2 1 1603.83 1534.96 46.06 o -5 -2 1 188.05 207.58 6.33 o -4 -2 1 3204.92 3398.29 38.20 o -3 -2 1 652.30 771.78 37.03 o -2 -2 1 598.97 662.52 32.38 o -1 -2 1 7962.09 8103.12 181.37 o 0 -2 1 1467.46 1569.14 31.49 o 1 -2 1 20913.30 20730.08 558.57 o 2 -2 1 384.49 425.50 8.38 o 3 -2 1 176.67 217.96 8.81 o 4 -2 1 768.35 761.76 27.87 o 5 -2 1 89.22 69.30 7.46 o 6 -2 1 421.80 406.02 37.22 o 7 -2 1 410.65 429.86 22.77 o 8 -2 1 143.09 129.14 15.94 o 9 -2 1 76.33 78.31 16.33 o -10 -1 1 53.96 63.35 15.88 o -9 -1 1 15.15 20.78 11.46 o -8 -1 1 264.40 294.30 19.80 o -7 -1 1 213.69 245.52 16.55 o -6 -1 1 333.86 333.53 9.65 o -5 -1 1 3042.13 2797.64 102.05 o -4 -1 1 545.80 559.95 27.56 o -3 -1 1 3329.43 3395.34 149.77 o -2 -1 1 639.53 698.64 19.24 o -1 -1 1 3113.71 3072.85 34.56 o 0 -1 1 1656.17 1648.20 23.55 o 1 -1 1 2036.55 2277.25 45.48 o 2 -1 1 1104.67 1137.66 29.59 o 3 -1 1 2362.57 2449.36 70.95 o 4 -1 1 96.95 123.99 4.88 o 5 -1 1 1854.89 1825.38 142.48 o 6 -1 1 68.47 74.85 7.53 o 7 -1 1 108.51 120.32 14.59 o 8 -1 1 38.88 54.33 12.77 o 9 -1 1 9.03 14.34 12.35 o -10 0 1 19.84 11.62 13.30 o -9 0 1 10.32 21.68 11.34 o -8 0 1 279.13 280.11 19.41 o -7 0 1 19.09 18.65 8.04 o -6 0 1 1238.56 1220.55 91.36 o -5 0 1 0.23 1.37 1.94 o -4 0 1 6815.20 6227.10 315.69 o -3 0 1 101.42 98.06 11.01 o -2 0 1 5692.43 5489.33 234.98 o -1 0 1 6382.26 5198.65 51.48 o 0 0 1 11.62 16.44 1.07 o 1 0 1 2028.55 1836.44 143.75 o 2 0 1 3298.95 3202.58 291.01 o 3 0 1 492.23 497.72 36.41 o 4 0 1 895.81 826.60 79.72 o 5 0 1 18.61 14.94 3.83 o 6 0 1 1503.84 1382.67 99.04 o 7 0 1 0.09 0.39 6.95 o 8 0 1 5.20 4.87 9.80 o 9 0 1 9.76 11.93 12.49 o -10 1 1 55.44 61.62 15.71 o -9 1 1 16.94 11.99 10.70 o -8 1 1 258.42 271.73 19.33 o -7 1 1 251.73 298.20 17.28 o -6 1 1 345.99 351.08 16.58 o -5 1 1 3069.01 3086.90 40.89 o -4 1 1 531.04 583.71 16.02 o -2 1 1 764.98 793.07 13.08 o 0 1 1 1881.12 1980.73 19.58 o 1 1 1 1958.72 1656.99 18.04 o 2 1 1 1053.05 1029.70 112.63 o 3 1 1 2415.16 2447.29 285.64 o 4 1 1 111.55 136.10 15.59 o 5 1 1 1880.69 1831.21 169.87 o 6 1 1 70.30 77.66 10.19 o 7 1 1 98.56 123.77 14.37 o 8 1 1 40.04 45.79 12.13 o 9 1 1 9.82 5.04 10.78 o -10 2 1 19.50 20.78 13.89 o -9 2 1 93.31 97.16 15.29 o -8 2 1 163.30 194.18 17.31 o -7 2 1 138.29 133.99 13.84 o -6 2 1 1580.47 1579.58 32.99 o -5 2 1 190.73 230.50 12.69 o -4 2 1 3089.64 3046.20 36.27 o -3 2 1 643.57 725.93 15.68 o -2 2 1 524.53 507.02 11.29 o 1 2 1 20918.75 20980.99 143.62 o 2 2 1 377.40 422.05 10.53 o 3 2 1 132.30 176.39 9.02 o 4 2 1 740.45 817.35 20.42 o 5 2 1 87.19 81.50 9.75 o 6 2 1 408.94 425.30 19.61 o 7 2 1 430.08 453.98 22.63 o 8 2 1 145.75 144.55 17.76 o 9 2 1 82.09 78.34 15.10 o -10 3 1 58.04 70.75 16.64 o -9 3 1 37.21 54.17 13.78 o -8 3 1 170.77 202.30 17.67 o -7 3 1 410.07 431.32 20.78 o -6 3 1 535.27 563.63 20.53 o -5 3 1 1058.39 1043.79 24.73 o -4 3 1 234.13 240.03 11.51 o -3 3 1 795.60 825.47 17.31 o 1 3 1 1218.44 1156.21 13.02 o 2 3 1 1317.02 1334.82 18.29 o 3 3 1 865.47 1028.08 19.52 o 4 3 1 29.54 26.66 5.63 o 5 3 1 512.00 538.84 19.30 o 6 3 1 260.18 251.59 16.38 o 7 3 1 73.94 73.77 12.04 o 8 3 1 243.41 261.87 21.34 o 9 3 1 1.50 4.96 12.83 o -10 4 1 3.47 0.70 13.72 o -9 4 1 53.36 47.42 13.81 o -8 4 1 80.79 83.57 13.53 o -7 4 1 361.58 387.12 20.36 o -6 4 1 381.80 382.56 18.35 o -5 4 1 599.59 557.89 19.05 o -4 4 1 776.00 685.71 18.65 o 2 4 1 603.56 580.26 12.55 o 3 4 1 436.78 448.82 13.72 o 4 4 1 278.38 273.33 12.74 o 5 4 1 17.70 22.55 6.75 o 6 4 1 185.71 245.18 16.41 o 7 4 1 106.15 123.18 14.87 o 8 4 1 67.35 54.67 13.67 o 9 4 1 20.66 25.32 14.31 o -9 5 1 11.77 11.65 12.94 o -8 5 1 88.90 80.94 13.95 o -7 5 1 57.07 60.22 11.32 o -6 5 1 175.15 176.48 14.51 o -5 5 1 627.06 537.61 19.24 o 3 5 1 525.23 503.83 14.73 o 4 5 1 58.67 56.52 7.73 o 5 5 1 811.50 767.27 23.22 o 6 5 1 120.46 0.90 7.81 o -6 6 1 199.33 1.18 7.23 o -3 -11 2 1.77 1.58 8.63 o -2 -11 2 21.11 19.24 9.48 o -1 -11 2 53.95 56.26 10.51 o 0 -11 2 6.74 5.82 9.00 o 1 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