#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203437.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_2203437_Fobs loop_ _publ_author_name 'Ren, Chun-Xia' 'Cheng, Li' 'Chen, Xiao-Ming' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[[bromatosilver(I)-\m-4,4'-bipyridine] 2.5-hydrate] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m364 _journal_page_last m366 _journal_volume 60 _journal_year 2004 _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 104.647 _cell_angle_gamma 90.000 _cell_length_a 13.1128 _cell_length_b 6.9843 _cell_length_c 15.3908 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb6022Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.61 _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 0 176.20 230.95 17.53 o 4 0 0 47410.43 42293.25 1221.57 o 6 0 0 2301.95 2312.30 58.01 o 8 0 0 9358.37 9463.21 221.66 o 10 0 0 4571.51 4825.79 119.87 o 12 0 0 116.24 88.62 19.76 o 14 0 0 1603.86 1709.30 85.43 o 16 0 0 23.47 12.75 22.95 o 1 1 0 1386.13 1084.81 18.56 o 2 1 0 3308.90 3537.85 57.91 o 3 1 0 453.69 399.76 8.15 o 4 1 0 5402.56 5899.56 96.27 o 5 1 0 41.95 36.69 4.97 o 6 1 0 4671.31 4383.30 73.66 o 7 1 0 4.13 13.63 3.13 o 8 1 0 2605.40 2739.30 49.14 o 9 1 0 1236.23 1266.51 26.72 o 10 1 0 7981.86 8122.62 161.31 o 11 1 0 806.36 772.00 26.02 o 12 1 0 108.58 157.75 33.42 o 13 1 0 172.63 179.33 19.16 o 14 1 0 451.10 465.70 29.71 o 15 1 0 99.71 114.91 31.88 o 16 1 0 51.25 70.36 18.71 o 0 2 0 40346.46 34851.59 1097.24 o 1 2 0 31137.58 27886.40 1457.14 o 2 2 0 9315.94 9443.94 152.40 o 3 2 0 71.44 77.75 3.46 o 4 2 0 11225.21 11831.68 190.79 o 5 2 0 15176.08 15761.29 253.86 o 6 2 0 748.24 639.69 14.01 o 7 2 0 2554.37 2695.74 47.44 o 8 2 0 560.83 567.99 14.35 o 9 2 0 3861.24 3935.72 82.00 o 10 2 0 142.37 129.99 10.85 o 11 2 0 185.16 171.30 12.64 o 12 2 0 1242.23 1171.70 35.08 o 13 2 0 913.58 969.62 32.80 o 14 2 0 189.63 194.52 21.97 o 15 2 0 91.74 97.25 19.61 o 16 2 0 311.39 270.33 36.34 o 1 3 0 614.33 569.55 35.38 o 2 3 0 175.51 196.53 9.78 o 3 3 0 121.16 140.37 56.74 o 4 3 0 6205.36 6213.82 102.59 o 5 3 0 1.18 1.68 2.71 o 6 3 0 2059.79 1980.39 35.97 o 7 3 0 634.79 673.01 19.50 o 8 3 0 6450.88 6686.19 131.87 o 9 3 0 4.44 1.04 6.08 o 10 3 0 1095.70 1020.09 30.21 o 11 3 0 212.84 187.24 13.49 o 12 3 0 1525.02 1488.14 41.64 o 13 3 0 1.51 1.45 10.27 o 14 3 0 3.07 5.65 11.20 o 15 3 0 53.05 51.20 17.61 o 0 4 0 2699.63 2652.25 95.00 o 1 4 0 45.66 28.45 5.81 o 2 4 0 4178.04 3881.65 94.52 o 3 4 0 6397.11 6530.84 125.55 o 4 4 0 377.41 380.05 12.45 o 5 4 0 58.52 54.56 5.53 o 6 4 0 3691.67 3779.39 77.65 o 7 4 0 3666.83 3716.20 77.05 o 8 4 0 454.31 453.01 19.91 o 9 4 0 7.49 -3.51 6.61 o 10 4 0 33.15 39.33 8.98 o 11 4 0 1039.78 1035.44 32.01 o 12 4 0 740.99 718.25 27.18 o 13 4 0 18.93 12.45 10.73 o 14 4 0 9.00 15.12 12.06 o 1 5 0 1027.18 968.23 31.21 o 2 5 0 77.99 76.90 8.72 o 3 5 0 2459.03 2412.41 66.45 o 4 5 0 1161.23 1146.66 28.45 o 5 5 0 0.48 13.44 8.08 o 6 5 0 1937.70 1841.91 73.32 o 7 5 0 877.33 974.36 69.18 o 8 5 0 712.93 710.32 30.04 o 9 5 0 41.09 49.77 9.41 o 10 5 0 617.62 594.15 22.99 o 11 5 0 13.93 23.93 10.24 o 12 5 0 389.26 382.74 22.89 o 13 5 0 345.04 349.64 21.67 o 0 6 0 2971.96 2823.75 105.20 o 1 6 0 3.13 0.00 8.93 o 2 6 0 231.50 200.30 46.22 o 3 6 0 276.18 265.54 13.02 o 4 6 0 3031.23 3125.65 139.31 o 5 6 0 306.31 313.22 20.03 o 6 6 0 217.26 237.53 18.83 o 7 6 0 596.59 716.62 53.87 o 8 6 0 409.48 455.75 26.04 o 9 6 0 118.17 126.14 17.14 o 10 6 0 386.12 387.87 25.69 o 11 6 0 309.47 354.91 26.69 o 12 6 0 28.53 42.72 25.50 o 1 7 0 627.83 566.05 25.51 o 2 7 0 29.25 25.38 10.57 o 3 7 0 435.89 389.64 22.21 o 4 7 0 69.96 75.33 13.91 o 5 7 0 208.93 241.06 20.07 o 6 7 0 351.40 350.51 44.63 o 7 7 0 72.31 89.60 16.69 o 8 7 0 80.75 64.52 16.54 o 9 7 0 17.17 36.33 15.62 o 0 8 0 40.13 40.80 16.58 o 1 8 0 411.06 422.70 35.70 o 2 8 0 146.19 121.94 15.77 o 3 8 0 134.25 107.46 18.17 o 4 8 0 4.85 -3.34 13.16 o 5 8 0 575.79 611.24 36.02 o 6 8 0 26.27 26.57 16.54 o 7 8 0 1.68 0.64 24.23 o 2 9 0 0.00 3.83 19.76 o -15 0 1 2511.72 2645.24 117.95 o -13 0 1 52.29 11.48 16.58 o -11 0 1 7206.62 7747.98 274.47 o -9 0 1 4510.52 4572.38 112.32 o -7 0 1 5485.76 5323.50 127.24 o -5 0 1 11339.97 10085.46 247.37 o -3 0 1 2089.23 2118.64 50.85 o 1 0 1 18186.46 15146.30 733.51 o 3 0 1 33394.32 31172.87 1636.94 o 5 0 1 2607.77 2988.18 72.70 o 7 0 1 1816.34 1565.99 45.59 o 9 0 1 2740.42 2802.71 96.27 o 11 0 1 60.44 47.82 18.49 o 13 0 1 993.96 1106.80 63.12 o 15 0 1 123.13 197.64 32.52 o -16 1 1 70.33 77.11 18.67 o -15 1 1 411.34 445.81 29.98 o -14 1 1 25.82 26.46 14.43 o -13 1 1 192.22 168.62 18.25 o -12 1 1 1.45 2.21 8.04 o -11 1 1 3138.78 3452.05 110.52 o -10 1 1 27.77 29.36 5.32 o -9 1 1 6768.43 7035.58 135.32 o -8 1 1 1.22 0.17 3.28 o -7 1 1 12566.42 12175.42 198.03 o -6 1 1 273.10 300.24 8.28 o -5 1 1 9757.78 8966.84 145.66 o -4 1 1 842.99 676.38 12.96 o -3 1 1 3568.09 3197.55 46.68 o -2 1 1 142.11 202.58 4.38 o -1 1 1 3351.43 3180.35 72.36 o 0 1 1 5178.15 5641.68 127.81 o 1 1 1 3835.48 3874.99 63.34 o 2 1 1 2120.90 1825.87 30.89 o 3 1 1 3.78 8.36 2.80 o 4 1 1 1379.25 1287.78 20.23 o 5 1 1 24226.66 24293.15 347.45 o 6 1 1 440.02 438.30 10.81 o 7 1 1 213.59 119.41 10.36 o 8 1 1 2462.00 2369.43 43.56 o 9 1 1 9100.92 9133.46 179.01 o 10 1 1 1599.21 1601.25 40.30 o 11 1 1 1787.92 1683.92 43.01 o 12 1 1 281.28 315.81 42.08 o 13 1 1 586.69 597.13 32.21 o 14 1 1 331.68 345.73 39.21 o 15 1 1 2.39 14.23 13.95 o 16 1 1 116.40 118.59 28.69 o -16 2 1 188.83 190.74 22.98 o -15 2 1 349.73 330.77 27.40 o -14 2 1 940.53 873.69 31.64 o -13 2 1 999.49 987.36 32.42 o -12 2 1 434.18 438.40 20.38 o -11 2 1 4.38 0.72 7.22 o -10 2 1 2608.61 2525.49 56.62 o -9 2 1 1411.62 1365.07 40.75 o -8 2 1 1811.35 1797.37 33.79 o -7 2 1 1584.46 1574.82 29.38 o -6 2 1 6348.26 6699.13 110.23 o -5 2 1 2203.08 2437.88 41.88 o -4 2 1 2768.57 2494.77 37.47 o -3 2 1 12386.76 13261.17 213.26 o -2 2 1 8824.05 9719.82 218.87 o -1 2 1 2615.69 2643.40 62.43 o 0 2 1 475.08 637.90 18.93 o 1 2 1 104251.97 74537.78 3381.62 o 2 2 1 3585.91 3361.71 64.13 o 3 2 1 4491.31 4557.16 75.02 o 4 2 1 9013.02 9962.03 161.14 o 5 2 1 8748.80 9702.86 157.85 o 6 2 1 200.38 154.57 5.74 o 7 2 1 124.52 143.01 6.04 o 8 2 1 2842.09 2953.86 63.00 o 9 2 1 669.52 630.58 20.64 o 10 2 1 277.40 261.47 14.06 o 11 2 1 723.07 683.91 24.64 o 12 2 1 585.29 527.18 22.79 o 13 2 1 62.39 80.36 16.97 o 14 2 1 66.63 79.23 18.42 o 15 2 1 485.47 508.31 34.43 o -15 3 1 2.89 8.81 15.15 o -14 3 1 26.55 32.26 11.68 o -13 3 1 153.45 172.37 15.03 o -12 3 1 1.32 -1.08 8.65 o -11 3 1 1743.18 1736.77 43.62 o -10 3 1 72.01 71.16 8.79 o -9 3 1 3871.01 3770.41 78.63 o -8 3 1 245.33 257.43 12.14 o -7 3 1 3976.57 4028.97 112.27 o -6 3 1 995.76 1195.69 31.56 o -5 3 1 1359.82 1380.37 26.14 o -4 3 1 1161.99 1237.42 23.36 o -3 3 1 7455.47 7820.58 147.19 o -2 3 1 2010.11 2287.52 56.72 o -1 3 1 149.16 143.12 14.03 o 0 3 1 1599.22 1454.93 38.77 o 1 3 1 41.84 30.21 4.90 o 2 3 1 2943.79 2948.16 58.21 o 3 3 1 4765.47 4512.30 86.56 o 4 3 1 2200.26 2378.50 41.64 o 5 3 1 736.80 857.41 30.46 o 6 3 1 5.88 29.32 10.37 o 7 3 1 6494.66 6585.30 129.43 o 8 3 1 138.68 130.83 9.56 o 9 3 1 317.02 337.02 15.33 o 10 3 1 124.08 122.20 11.40 o 11 3 1 3955.99 3852.69 84.60 o 12 3 1 179.13 149.35 14.13 o 13 3 1 67.97 82.87 13.60 o 14 3 1 125.13 161.84 21.87 o 15 3 1 904.51 872.12 45.27 o -14 4 1 53.39 59.84 13.70 o -13 4 1 816.18 800.28 30.02 o -12 4 1 770.68 771.37 27.73 o -11 4 1 3.77 3.25 7.86 o -10 4 1 5.95 14.95 7.97 o -9 4 1 679.05 634.47 27.37 o -8 4 1 4077.20 4149.77 94.35 o -7 4 1 1510.30 1659.26 38.70 o -6 4 1 1234.80 1240.73 48.50 o -5 4 1 105.12 109.23 7.06 o -4 4 1 8397.38 8805.15 167.16 o -3 4 1 13022.84 13372.71 250.60 o -2 4 1 374.73 331.58 14.86 o -1 4 1 1935.04 1897.27 85.43 o 0 4 1 11042.51 10967.32 250.88 o 1 4 1 13148.73 13001.95 604.41 o 2 4 1 8542.09 8704.83 165.09 o 3 4 1 89.38 97.40 19.95 o 4 4 1 140.32 148.28 7.54 o 5 4 1 5740.61 6027.85 144.94 o 6 4 1 4369.11 4658.28 94.22 o 7 4 1 137.20 122.87 9.41 o 8 4 1 11.80 17.20 7.16 o 9 4 1 313.92 314.27 15.43 o 10 4 1 888.79 871.40 27.72 o 11 4 1 393.16 339.50 18.51 o 12 4 1 9.77 22.86 10.43 o 13 4 1 14.70 6.06 13.90 o 14 4 1 129.36 113.78 26.14 o -13 5 1 1.84 5.97 10.90 o -12 5 1 31.06 30.47 11.32 o -11 5 1 824.17 808.93 28.25 o -10 5 1 111.76 113.50 12.17 o -9 5 1 656.16 623.95 22.32 o -8 5 1 121.95 124.03 13.48 o -7 5 1 1190.33 1157.82 38.84 o -6 5 1 800.71 838.01 31.21 o -5 5 1 2034.92 2024.50 44.95 o -4 5 1 41.91 28.44 6.31 o -3 5 1 729.12 697.46 21.33 o -2 5 1 1685.98 1518.02 87.66 o -1 5 1 114.28 121.77 10.53 o 0 5 1 572.26 524.56 30.60 o 1 5 1 58.24 96.14 24.23 o 2 5 1 3901.54 3594.26 79.12 o 3 5 1 10.49 8.45 5.15 o 4 5 1 42.82 51.34 17.21 o 5 5 1 1507.71 1508.52 54.51 o 6 5 1 1202.51 1267.05 43.99 o 7 5 1 452.15 500.89 24.32 o 8 5 1 87.53 89.66 13.92 o 9 5 1 965.62 950.63 29.92 o 10 5 1 461.92 476.69 21.49 o 11 5 1 231.66 225.91 16.27 o 12 5 1 794.16 782.85 29.94 o 13 5 1 148.01 152.35 26.14 o -12 6 1 138.27 186.81 30.60 o -11 6 1 481.13 539.38 42.72 o -10 6 1 85.70 114.76 23.59 o -9 6 1 171.66 165.77 22.95 o -8 6 1 789.75 800.78 44.63 o -7 6 1 487.39 497.98 25.87 o -6 6 1 144.66 117.33 14.74 o -5 6 1 2457.91 2602.52 150.15 o -4 6 1 1715.66 1753.03 53.74 o -3 6 1 12.16 14.41 6.74 o -2 6 1 71.20 221.87 24.23 o -1 6 1 3971.63 3656.65 93.27 o 0 6 1 520.88 529.57 22.76 o 1 6 1 79.76 130.15 26.14 o 2 6 1 1461.96 1339.21 34.34 o 3 6 1 1428.35 1368.09 44.02 o 4 6 1 11.98 12.37 9.78 o 5 6 1 30.54 28.69 10.97 o 6 6 1 613.55 675.26 30.48 o 7 6 1 655.81 679.20 88.30 o 8 6 1 119.68 129.12 18.17 o 9 6 1 227.12 279.08 22.60 o 10 6 1 267.98 249.24 23.27 o 11 6 1 7.89 8.14 13.74 o -10 7 1 12.47 16.76 16.08 o -9 7 1 31.45 27.86 15.80 o -8 7 1 27.34 25.87 23.91 o -7 7 1 197.16 192.25 19.75 o -6 7 1 74.39 95.79 16.03 o -5 7 1 505.51 513.21 28.18 o -4 7 1 282.63 300.02 30.28 o -3 7 1 46.81 41.93 12.10 o -2 7 1 430.39 389.33 22.31 o -1 7 1 54.58 47.16 10.79 o 0 7 1 906.70 723.90 46.86 o 1 7 1 102.01 67.58 17.21 o 2 7 1 118.74 129.79 14.55 o 3 7 1 10.51 1.40 9.91 o 4 7 1 788.86 810.59 34.12 o 5 7 1 261.09 239.95 19.89 o 6 7 1 39.13 43.13 13.44 o 7 7 1 30.01 36.21 14.84 o 8 7 1 149.53 161.21 20.21 o 9 7 1 347.49 338.81 26.42 o -7 8 1 5.32 1.64 16.23 o -6 8 1 522.16 589.55 33.55 o -5 8 1 14.05 22.49 14.69 o -4 8 1 6.65 0.14 12.98 o -3 8 1 37.85 43.62 14.07 o -2 8 1 299.04 270.64 20.05 o -1 8 1 44.88 58.02 19.13 o 0 8 1 275.15 276.70 28.05 o 1 8 1 57.79 75.43 13.16 o 2 8 1 7.20 25.51 12.60 o 3 8 1 78.06 93.54 24.23 o 4 8 1 279.92 310.94 28.37 o 5 8 1 55.32 94.64 17.00 o 6 8 1 1.05 -10.96 15.31 o 0 9 1 191.75 188.72 24.86 o 1 9 1 23.97 40.17 21.04 o -16 0 2 1617.03 1804.93 91.81 o -14 0 2 156.27 146.00 26.14 o -12 0 2 6741.41 7331.74 255.02 o -10 0 2 1179.81 1199.23 36.90 o -8 0 2 6211.74 6300.88 150.23 o -6 0 2 19453.70 19175.49 437.41 o -4 0 2 26.62 55.59 22.31 o -2 0 2 34706.82 31809.42 590.49 o 0 0 2 1331.07 1632.18 31.03 o 2 0 2 120136.58 84367.25 3009.28 o 4 0 2 16345.53 16460.76 413.46 o 6 0 2 13505.03 14262.28 328.07 o 8 0 2 41.53 52.24 7.22 o 10 0 2 76.56 70.77 18.49 o 12 0 2 265.80 270.96 30.60 o 14 0 2 124.53 193.82 31.24 o -16 1 2 2.46 2.61 14.86 o -15 1 2 14.26 18.49 14.88 o -14 1 2 424.28 387.82 26.59 o -13 1 2 0.45 4.14 8.25 o -12 1 2 899.46 965.25 29.81 o -11 1 2 231.33 254.88 11.43 o -10 1 2 6438.87 6290.19 107.79 o -9 1 2 813.87 745.81 23.83 o -8 1 2 7414.95 7799.09 129.35 o -7 1 2 7.95 10.06 3.16 o -6 1 2 18194.53 19113.82 307.61 o -5 1 2 1757.81 1806.83 31.45 o -4 1 2 284.86 343.25 8.20 o -3 1 2 1030.10 823.88 12.99 o -2 1 2 7172.84 8195.49 117.44 o -1 1 2 11662.17 12171.82 299.46 o 0 1 2 2881.28 2500.79 47.35 o 1 1 2 4689.76 5029.18 81.60 o 2 1 2 749.83 823.85 14.99 o 3 1 2 6298.64 5843.96 95.58 o 4 1 2 21134.10 21276.76 304.43 o 5 1 2 619.96 564.77 10.70 o 6 1 2 1692.54 1830.56 43.30 o 7 1 2 1393.73 1302.44 32.02 o 8 1 2 6185.41 6045.64 121.08 o 9 1 2 2884.32 2876.54 63.46 o 10 1 2 506.92 562.78 20.74 o 11 1 2 1821.89 1939.44 122.41 o 12 1 2 4052.50 3863.39 108.20 o 13 1 2 884.90 892.25 40.09 o 14 1 2 53.69 44.47 15.70 o 15 1 2 95.32 106.53 19.39 o -16 2 2 134.61 127.78 19.77 o -15 2 2 446.67 502.24 31.92 o -14 2 2 1515.47 1440.11 42.44 o -13 2 2 492.24 480.55 38.88 o -12 2 2 124.59 92.27 12.36 o -11 2 2 2336.72 2393.86 59.02 o -10 2 2 2538.97 2568.35 57.10 o -9 2 2 274.05 268.37 9.98 o -8 2 2 238.56 242.23 12.07 o -7 2 2 8762.52 9308.78 152.37 o -6 2 2 185.96 212.99 11.42 o -5 2 2 2258.17 2552.47 38.56 o -4 2 2 4642.81 4504.35 66.01 o -3 2 2 6086.84 5566.64 81.07 o -2 2 2 3136.32 2904.93 68.07 o -1 2 2 375.62 471.48 14.43 o 0 2 2 31101.35 28551.40 635.89 o 1 2 2 30129.04 27640.50 802.68 o 2 2 2 11039.12 12137.33 195.74 o 3 2 2 3221.58 3516.23 58.73 o 4 2 2 11710.01 12081.61 195.64 o 5 2 2 343.65 376.25 13.90 o 6 2 2 1268.20 1283.45 24.45 o 7 2 2 3201.08 3226.26 67.32 o 8 2 2 310.00 266.15 12.85 o 9 2 2 20.56 26.41 7.09 o 10 2 2 194.63 147.66 11.72 o 11 2 2 451.73 392.25 18.71 o 12 2 2 71.89 70.49 15.89 o 13 2 2 1.32 13.83 13.89 o 14 2 2 237.71 237.79 23.66 o 15 2 2 8.11 12.72 15.70 o -15 3 2 149.60 138.24 16.09 o -14 3 2 39.79 69.52 13.32 o -13 3 2 162.75 138.40 13.92 o -12 3 2 375.05 445.13 23.57 o -11 3 2 1.17 5.22 6.92 o -10 3 2 2280.73 2279.63 51.89 o -9 3 2 26.71 16.80 6.08 o -8 3 2 8004.78 8483.33 140.49 o -7 3 2 85.00 90.45 5.98 o -6 3 2 2068.35 2074.50 37.40 o -5 3 2 2792.63 3063.55 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