#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:16:39 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180842 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/73/2017396.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_2017396_Fobs loop_ _publ_author_name 'Sun, Di' 'Luo, Geng-Geng' 'Zhang, Na' 'Huang, Rong-Bin' 'Zheng, Lan-Sun' _publ_section_title ; catena-Poly[bis[silver(I)-\m~2~-4,4'-bipyridine-\k^2^N:N'] naphthalene-2,6-dicarboxylate tetrahydrate]: self-assembly of a supramolecular framework via coordination bonds and supramolecular interactions ; _journal_coeditor_code LG3022 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m418 _journal_page_last m421 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.460 _cell_angle_beta 94.924 _cell_angle_gamma 108.783 _cell_length_a 7.1444 _cell_length_b 9.6123 _cell_length_c 11.4228 _exptl_crystal_F_000 408.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file lg3022Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.46 _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' 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 61.28 76.82 0.89 o 2 0 0 18706.04 17854.88 491.56 o 3 0 0 62.49 76.33 1.21 o 4 0 0 2269.36 2584.10 58.65 o 5 0 0 1.46 1.66 0.49 o 6 0 0 272.02 289.67 7.00 o 7 0 0 0.93 1.42 0.61 o 8 0 0 8.34 10.64 1.61 o -8 1 0 62.99 62.91 1.74 o -7 1 0 19.40 17.35 0.96 o -6 1 0 148.12 167.77 4.46 o -5 1 0 20.58 21.27 1.16 o -4 1 0 5285.73 5897.48 187.38 o -3 1 0 1087.26 1241.68 29.09 o -2 1 0 26994.10 21668.44 879.66 o 1 1 0 1373.93 1363.93 32.62 o 2 1 0 5348.92 5769.26 125.41 o 3 1 0 515.36 583.94 9.02 o 4 1 0 431.98 491.59 7.87 o 5 1 0 111.54 101.16 2.30 o 6 1 0 55.07 60.10 2.27 o 7 1 0 13.84 15.66 1.61 o 8 1 0 28.32 38.85 2.47 o -8 2 0 17.20 15.80 0.97 o -7 2 0 0.11 0.29 0.55 o -6 2 0 996.39 984.79 20.28 o -5 2 0 53.54 58.00 1.38 o -4 2 0 4329.77 4184.54 103.78 o -3 2 0 1816.85 2072.10 75.85 o -2 2 0 30786.80 24031.70 1000.41 o -1 2 0 4092.13 4017.87 113.41 o 1 2 0 901.64 944.09 20.60 o 2 2 0 4207.43 4274.88 101.62 o 3 2 0 54.86 42.65 1.42 o 4 2 0 277.70 242.37 7.64 o 5 2 0 57.21 47.21 1.43 o 6 2 0 248.67 263.24 8.67 o 7 2 0 43.47 55.15 2.10 o -8 3 0 141.27 114.98 3.16 o -7 3 0 6.98 6.81 0.81 o -6 3 0 772.77 743.10 15.17 o -5 3 0 0.65 0.79 0.49 o -4 3 0 6803.63 7342.10 346.81 o -3 3 0 205.72 191.30 4.02 o -2 3 0 5461.20 5559.69 180.64 o -1 3 0 51.73 52.60 1.14 o 0 3 0 7.92 8.49 2.41 o 1 3 0 601.52 614.44 22.15 o 2 3 0 77.33 58.11 2.38 o 3 3 0 365.24 332.50 8.79 o 4 3 0 680.57 662.62 18.18 o 5 3 0 152.46 161.78 3.76 o 6 3 0 24.67 30.70 1.86 o 7 3 0 52.95 58.45 1.90 o -8 4 0 68.89 49.78 1.78 o -7 4 0 13.95 10.27 0.83 o -6 4 0 1025.26 1030.92 21.56 o -5 4 0 327.38 326.89 12.25 o -4 4 0 1259.12 1340.50 35.02 o -3 4 0 1371.75 1491.42 63.72 o -2 4 0 862.25 823.21 33.10 o -1 4 0 4092.69 3983.03 159.73 o 0 4 0 5358.01 5143.65 244.49 o 1 4 0 473.18 460.64 9.88 o 2 4 0 843.39 827.22 30.56 o 3 4 0 711.33 682.30 20.46 o 4 4 0 329.84 328.79 13.45 o 5 4 0 280.74 301.04 10.47 o 6 4 0 126.02 122.64 4.67 o -8 5 0 171.72 150.45 3.45 o -7 5 0 22.84 20.00 1.21 o -6 5 0 203.90 241.78 6.21 o -5 5 0 307.11 291.63 11.75 o -4 5 0 1233.43 1396.22 36.55 o -3 5 0 31.70 23.60 1.18 o -2 5 0 869.63 816.14 19.92 o -1 5 0 302.36 273.76 8.23 o 0 5 0 75.91 86.06 2.19 o 1 5 0 1037.29 1024.25 35.82 o 2 5 0 1060.59 1009.18 25.00 o 3 5 0 929.03 950.16 29.61 o 4 5 0 214.46 216.10 9.20 o 5 5 0 312.64 319.23 19.98 o 6 5 0 40.95 30.28 1.51 o -8 6 0 41.89 46.40 2.09 o -7 6 0 47.53 41.50 2.24 o -6 6 0 292.07 347.80 12.37 o -5 6 0 105.87 97.54 3.02 o -4 6 0 12.65 7.44 1.05 o -3 6 0 1618.61 1554.48 75.97 o -2 6 0 260.49 222.44 6.43 o -1 6 0 1339.41 1377.74 38.36 o 0 6 0 2184.81 2145.94 62.61 o 1 6 0 2366.18 2280.80 63.38 o 2 6 0 479.65 481.54 18.19 o 3 6 0 741.86 734.99 16.15 o 4 6 0 90.20 86.08 3.26 o 5 6 0 243.84 208.05 8.27 o -8 7 0 32.85 41.70 2.72 o -7 7 0 32.71 30.31 2.60 o -6 7 0 4.65 10.32 1.27 o -5 7 0 146.91 136.04 6.25 o -4 7 0 211.87 210.31 5.97 o -3 7 0 344.20 310.46 21.03 o -2 7 0 368.35 397.14 23.94 o -1 7 0 1125.25 1165.73 73.87 o 0 7 0 96.20 83.23 3.15 o 1 7 0 1633.61 1639.84 44.52 o 2 7 0 162.47 168.48 5.24 o 3 7 0 818.49 811.61 17.85 o 4 7 0 53.18 44.40 2.09 o 5 7 0 57.74 44.46 1.94 o -8 8 0 4.98 12.87 1.86 o -7 8 0 42.56 44.17 3.22 o -6 8 0 85.87 94.87 4.45 o -5 8 0 237.89 222.79 11.69 o -4 8 0 19.98 28.71 2.26 o -3 8 0 901.67 975.14 84.51 o -2 8 0 199.07 215.32 14.97 o -1 8 0 2659.36 2889.53 178.11 o 0 8 0 704.24 751.68 26.85 o 1 8 0 872.32 938.28 25.19 o 2 8 0 44.21 44.45 3.07 o 3 8 0 210.53 205.04 5.21 o 4 8 0 4.43 1.59 1.45 o -7 9 0 9.94 10.64 3.59 o -6 9 0 3.57 1.66 1.26 o -5 9 0 210.15 222.00 12.37 o -4 9 0 169.80 191.54 13.86 o -3 9 0 514.55 558.91 45.84 o -2 9 0 111.50 126.84 12.68 o -1 9 0 594.23 652.81 37.80 o 0 9 0 7.36 6.19 2.12 o 1 9 0 508.88 567.78 18.44 o 2 9 0 0.19 0.18 0.81 o 3 9 0 15.17 16.20 1.52 o -6 10 0 55.19 65.84 5.94 o -5 10 0 196.31 218.00 17.14 o -4 10 0 1.38 3.43 1.75 o -3 10 0 881.49 945.51 101.40 o -2 10 0 30.55 30.26 3.71 o -1 10 0 519.18 567.51 27.47 o 0 10 0 34.83 34.00 2.58 o 1 10 0 40.78 51.82 3.58 o 2 10 0 0.59 1.07 0.95 o -5 11 0 138.99 134.70 13.67 o -4 11 0 31.10 32.71 3.84 o -3 11 0 79.74 92.06 10.39 o -2 11 0 1.40 1.79 1.78 o -1 11 0 13.11 17.41 2.74 o 0 11 0 53.31 50.64 3.78 o 0 -11 1 0.20 0.37 1.14 o 1 -11 1 82.34 96.66 6.19 o 2 -11 1 0.63 1.00 1.53 o 3 -11 1 23.74 26.32 3.65 o 4 -11 1 23.68 15.50 3.38 o 5 -11 1 16.84 19.41 3.84 o -2 -10 1 0.21 0.34 0.81 o -1 -10 1 65.87 71.18 3.46 o 0 -10 1 0.17 0.56 1.05 o 1 -10 1 22.29 35.78 5.38 o 2 -10 1 0.04 0.52 1.13 o 3 -10 1 71.51 75.80 6.43 o 4 -10 1 8.32 14.15 2.36 o 5 -10 1 22.22 23.27 2.29 o 6 -10 1 1.78 2.59 2.10 o -3 -9 1 2.28 2.18 1.32 o -2 -9 1 1.56 0.81 0.88 o -1 -9 1 108.56 110.96 3.98 o 0 -9 1 3.26 3.14 1.61 o 1 -9 1 113.21 127.93 8.66 o 2 -9 1 8.23 9.37 1.53 o 3 -9 1 194.37 190.76 17.45 o 4 -9 1 5.03 3.48 1.34 o 5 -9 1 113.45 110.87 6.00 o 6 -9 1 2.02 6.20 1.39 o 7 -9 1 68.38 64.59 4.21 o -4 -8 1 5.43 5.87 1.05 o -3 -8 1 75.46 72.97 2.57 o -2 -8 1 9.28 8.26 1.45 o -1 -8 1 33.49 37.01 2.14 o 0 -8 1 1.24 1.91 1.09 o 1 -8 1 231.23 234.37 18.44 o 2 -8 1 0.92 2.08 1.04 o 3 -8 1 90.78 87.32 6.74 o 4 -8 1 194.90 200.42 10.27 o 5 -8 1 114.35 109.03 4.02 o 6 -8 1 13.83 21.67 1.83 o 7 -8 1 2.59 3.59 2.97 o -5 -7 1 1.35 0.10 0.62 o -4 -7 1 13.64 13.04 1.16 o -3 -7 1 9.33 10.69 1.15 o -2 -7 1 0.27 0.46 0.59 o -1 -7 1 94.86 97.98 3.68 o 0 -7 1 203.35 212.28 5.60 o 1 -7 1 648.30 673.05 44.67 o 2 -7 1 362.62 358.55 21.03 o 3 -7 1 526.91 528.71 28.46 o 4 -7 1 52.37 52.51 2.77 o 5 -7 1 149.29 135.28 6.12 o 6 -7 1 74.24 86.36 4.45 o 7 -7 1 127.19 107.40 5.07 o 8 -7 1 0.60 0.56 0.79 o -5 -6 1 15.52 17.24 1.37 o -4 -6 1 5.25 4.52 0.82 o -3 -6 1 81.77 81.24 2.72 o -2 -6 1 101.13 90.97 2.30 o -1 -6 1 630.48 649.05 15.48 o 0 -6 1 258.27 266.48 9.77 o 1 -6 1 149.84 151.40 8.41 o 2 -6 1 413.69 397.85 13.61 o 3 -6 1 660.36 663.03 38.73 o 4 -6 1 625.22 674.75 16.62 o 5 -6 1 23.71 17.76 1.44 o 6 -6 1 25.12 28.09 4.45 o 7 -6 1 8.99 11.61 1.46 o 8 -6 1 2.03 1.21 0.67 o -6 -5 1 1.01 0.37 0.54 o -5 -5 1 0.50 1.01 0.58 o -4 -5 1 10.29 10.40 0.89 o -3 -5 1 20.97 19.97 1.16 o -2 -5 1 542.64 521.50 11.69 o -1 -5 1 308.84 317.59 7.49 o 0 -5 1 1009.60 1047.69 50.23 o 1 -5 1 1332.38 1341.47 55.86 o 2 -5 1 3461.37 3242.37 132.64 o 3 -5 1 180.99 180.58 4.83 o 4 -5 1 284.15 240.24 7.02 o 5 -5 1 144.52 132.64 6.68 o 6 -5 1 117.88 97.98 3.12 o 7 -5 1 80.32 71.24 2.07 o 8 -5 1 7.35 9.12 1.14 o -6 -4 1 48.17 50.62 2.66 o -5 -4 1 29.49 27.51 1.18 o -4 -4 1 204.99 193.56 8.23 o -3 -4 1 427.77 422.79 16.68 o -2 -4 1 1456.26 1437.29 29.47 o -1 -4 1 525.00 504.32 20.79 o 0 -4 1 3741.29 3362.94 135.42 o 1 -4 1 697.37 700.33 17.07 o 2 -4 1 1136.98 1064.21 48.81 o 3 -4 1 62.31 61.86 1.75 o 4 -4 1 1485.61 1511.23 59.51 o 5 -4 1 58.78 61.99 2.85 o 6 -4 1 13.60 16.52 1.17 o 7 -4 1 17.61 15.94 0.93 o 8 -4 1 6.97 6.47 0.90 o -7 -3 1 3.48 3.90 0.68 o -6 -3 1 0.30 2.37 1.08 o -5 -3 1 20.67 18.62 1.28 o -4 -3 1 728.48 737.34 20.60 o -3 -3 1 39.25 38.71 1.40 o -2 -3 1 632.92 643.82 12.79 o -1 -3 1 345.22 340.18 9.09 o 0 -3 1 9069.25 7693.01 251.23 o 1 -3 1 316.32 357.79 8.97 o 2 -3 1 3239.77 3164.82 88.73 o 3 -3 1 187.29 206.43 6.93 o 4 -3 1 169.18 136.97 5.44 o 5 -3 1 0.91 1.30 0.44 o 6 -3 1 285.95 266.96 6.00 o 7 -3 1 78.94 69.78 2.17 o 8 -3 1 26.22 34.33 1.26 o -7 -2 1 0.05 0.97 0.99 o -6 -2 1 248.31 240.55 5.52 o -5 -2 1 0.12 0.85 0.61 o -4 -2 1 549.94 587.21 11.15 o -3 -2 1 204.66 216.48 3.82 o -2 -2 1 8031.67 7634.25 204.91 o -1 -2 1 109.89 103.13 1.68 o 0 -2 1 1860.08 1707.94 40.80 o 1 -2 1 407.50 391.43 7.61 o 2 -2 1 3479.08 3571.05 100.06 o 3 -2 1 12.91 17.45 1.61 o 4 -2 1 1364.05 1497.69 47.41 o 5 -2 1 7.31 7.63 0.67 o 6 -2 1 160.94 180.19 3.89 o 7 -2 1 36.40 37.92 1.73 o 8 -2 1 14.77 19.07 1.03 o -8 -1 1 1.44 1.36 0.87 o -7 -1 1 2.35 1.31 0.68 o -6 -1 1 76.62 68.99 1.98 o -5 -1 1 62.42 63.10 1.48 o -4 -1 1 826.17 843.28 14.57 o -3 -1 1 16.50 23.18 0.58 o -2 -1 1 2763.92 2641.90 49.78 o -1 -1 1 54.16 64.37 0.88 o 1 -1 1 975.23 1024.75 22.09 o 2 -1 1 2371.56 2781.07 102.82 o 3 -1 1 4.55 5.03 0.62 o 4 -1 1 338.16 314.98 6.82 o 5 -1 1 9.96 8.17 0.71 o 6 -1 1 255.81 264.67 6.68 o 7 -1 1 2.21 0.49 0.65 o 8 -1 1 21.61 26.94 1.49 o -8 0 1 21.17 16.82 0.87 o -7 0 1 15.69 16.68 1.22 o -6 0 1 179.06 165.21 3.84 o -5 0 1 36.15 35.63 1.29 o -4 0 1 922.48 904.93 18.85 o -3 0 1 57.84 63.81 1.15 o -2 0 1 1151.81 1071.13 18.07 o -1 0 1 395.85 427.84 8.75 o 1 0 1 2550.68 2526.65 101.32 o 2 0 1 425.54 427.96 5.93 o 3 0 1 521.18 555.41 8.34 o 4 0 1 3425.06 3680.85 88.09 o 5 0 1 103.86 106.99 2.49 o 6 0 1 65.96 83.84 2.41 o 7 0 1 53.01 60.13 3.09 o 8 0 1 3.65 2.35 1.11 o -8 1 1 3.44 2.83 0.90 o -7 1 1 3.45 3.82 0.62 o -6 1 1 35.09 31.56 3.38 o -5 1 1 9.52 12.00 0.80 o -4 1 1 977.09 950.18 22.43 o -3 1 1 0.55 1.76 0.27 o -2 1 1 834.98 795.44 25.06 o -1 1 1 759.02 719.91 21.78 o 1 1 1 540.27 627.00 12.64 o 2 1 1 6619.36 6485.58 166.64 o 3 1 1 205.81 158.44 2.83 o 4 1 1 62.67 53.97 1.44 o 5 1 1 115.33 122.88 2.75 o 6 1 1 138.65 142.03 3.82 o 7 1 1 13.82 10.95 1.07 o -8 2 1 5.19 6.10 0.86 o -7 2 1 11.50 10.37 0.70 o -6 2 1 64.13 68.85 2.76 o -5 2 1 142.02 141.12 2.76 o -4 2 1 3.93 4.69 0.47 o -3 2 1 478.24 467.08 13.86 o -2 2 1 2244.76 2144.61 53.54 o -1 2 1 1064.13 1030.19 35.08 o 0 2 1 48.94 37.65 0.99 o 1 2 1 8532.69 8275.71 273.60 o 2 2 1 1941.91 1909.55 76.11 o 3 2 1 1455.81 1525.85 40.83 o 4 2 1 690.95 779.24 20.50 o 5 2 1 147.62 158.76 4.67 o 6 2 1 2.52 2.24 0.93 o 7 2 1 32.10 25.76 1.46 o -8 3 1 3.33 2.16 0.62 o -7 3 1 20.31 16.21 0.84 o -6 3 1 17.32 29.21 1.15 o -5 3 1 13.62 12.16 1.17 o -4 3 1 835.07 844.70 26.97 o -3 3 1 2332.79 2464.33 64.87 o -2 3 1 1540.83 1391.14 32.76 o -1 3 1 1482.35 1320.30 41.94 o 0 3 1 10935.78 9520.53 324.22 o 1 3 1 623.41 579.02 12.78 o 2 3 1 1387.90 1395.13 34.09 o 3 3 1 174.54 167.38 5.13 o 4 3 1 55.73 49.90 2.60 o 5 3 1 18.24 17.92 1.33 o 6 3 1 3.77 2.61 0.67 o 7 3 1 17.24 19.65 1.33 o -8 4 1 1.08 10.37 2.59 o -7 4 1 14.47 13.22 0.91 o -6 4 1 42.81 55.06 1.61 o -5 4 1 414.91 407.32 12.74 o -4 4 1 93.70 71.29 1.88 o -3 4 1 341.31 302.53 6.87 o -2 4 1 745.23 718.50 22.52 o -1 4 1 4022.53 3629.90 214.86 o 0 4 1 72.38 58.66 1.62 o 1 4 1 2800.13 2887.68 97.68 o 2 4 1 2.17 3.87 1.01 o 3 4 1 1041.01 1061.68 23.44 o 4 4 1 62.39 58.55 1.79 o 5 4 1 11.73 9.78 1.16 o 6 4 1 6.64 7.53 1.04 o -8 5 1 3.33 0.25 0.39 o -7 5 1 30.85 29.41 1.31 o -6 5 1 4.48 4.89 0.86 o -5 5 1 449.33 433.98 10.06 o -4 5 1 596.72 559.05 12.77 o -3 5 1 1918.74 1920.13 49.96 o -2 5 1 970.08 970.49 41.63 o -1 5 1 3118.09 3077.60 182.01 o 0 5 1 1569.22 1568.38 40.16 o 1 5 1 306.56 301.55 9.59 o 2 5 1 502.83 520.03 28.21 o 3 5 1 10.02 8.53 1.38 o 4 5 1 33.65 32.24 1.79 o 5 5 1 6.38 6.30 0.93 o 6 5 1 23.67 23.61 1.61 o -8 6 1 8.76 13.29 1.43 o -7 6 1 55.70 54.38 2.36 o -6 6 1 46.83 43.06 2.47 o -5 6 1 277.14 270.84 7.18 o -4 6 1 36.22 41.59 1.99 o -3 6 1 728.67 733.94 17.45 o -2 6 1 111.75 105.93 3.20 o -1 6 1 166.59 170.46 4.61 o 0 6 1 219.02 228.74 5.51 o 1 6 1 1226.88 1285.20 33.14 o 2 6 1 146.45 140.48 3.96 o 3 6 1 46.50 45.41 2.11 o 4 6 1 6.57 6.11 0.91 o 5 6 1 12.59 13.64 1.36 o -8 7 1 7.15 6.19 1.36 o -7 7 1 52.99 52.21 2.97 o -6 7 1 1.78 2.47 0.79 o -5 7 1 139.12 141.04 5.25 o -4 7 1 12.64 17.46 1.61 o -3 7 1 944.38 964.47 46.03 o -2 7 1 15.76 15.44 1.42 o -1 7 1 894.92 953.79 43.86 o 0 7 1 168.79 169.86 4.55 o 1 7 1 1.82 1.24 1.00 o 2 7 1 14.70 13.10 1.48 o 3 7 1 9.35 9.18 1.43 o 4 7 1 1.34 1.38 0.80 o -8 8 1 2.08 1.86 1.11 o -7 8 1 24.47 23.26 2.23 o -6 8 1 1.82 2.78 0.87 o -5 8 1 171.08 152.01 6.19 o -4 8 1 0.15 0.00 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