#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203560.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_2203560_Fobs loop_ _publ_author_name 'Yang, Shi-Ping' 'Chen, Hong-Mei' 'Zhang, Fan' 'Chen, Qiong-Qiong' 'Yu, Xi-Bin' _publ_section_title ; The chain structure of catena-poly[[di-\m-benzoato-\k^4^O:O'-disilver(I)]-\m-1,4-diazabicyclo[2.2.2]octane-\k^2^N:N'] ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m614 _journal_page_last m616 _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 101.130 _cell_angle_gamma 90.000 _cell_length_a 6.2430 _cell_length_b 16.4590 _cell_length_c 10.0840 _exptl_crystal_F_000 564.00 _reflns_d_resolution_high 0.7568 _[local]_cod_data_source_file ci6354Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AG in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.11 _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 8379.68 8041.46 78.72 o 4 0 0 1547.62 1553.10 53.88 o 6 0 0 29.36 11.71 31.79 o 8 0 0 0.11 35.07 30.96 o 1 1 0 30628.99 26686.88 99.51 o 2 1 0 878.81 809.14 28.64 o 3 1 0 11486.24 11271.62 116.26 o 4 1 0 1.60 16.40 18.98 o 5 1 0 193.06 181.39 34.16 o 6 1 0 9.69 25.90 27.60 o 7 1 0 22.34 -6.74 31.65 o 8 1 0 0.27 -27.49 36.17 o 0 2 0 38068.41 39112.73 100.82 o 1 2 0 1.45 14.03 12.65 o 2 2 0 7958.89 7872.31 78.16 o 3 2 0 1545.53 1567.98 45.95 o 4 2 0 2759.02 2830.78 68.42 o 5 2 0 100.95 -17.12 43.02 o 6 2 0 106.24 85.57 34.23 o 7 2 0 5.90 30.64 25.08 o 8 2 0 0.47 2.63 35.21 o 1 3 0 32539.86 29839.20 123.31 o 2 3 0 1114.16 1100.02 32.34 o 3 3 0 4607.38 4545.52 76.14 o 4 3 0 31.67 25.09 24.88 o 5 3 0 413.70 427.71 43.16 o 6 3 0 48.33 2.15 33.76 o 7 3 0 0.89 -31.73 33.39 o 8 3 0 3.42 -8.28 40.90 o 0 4 0 20723.38 23247.25 107.76 o 1 4 0 4292.65 4552.46 54.67 o 2 4 0 9812.05 9523.55 91.93 o 3 4 0 840.01 816.82 37.62 o 4 4 0 1725.44 2108.48 62.24 o 5 4 0 293.82 269.44 49.17 o 6 4 0 67.07 83.99 25.44 o 7 4 0 30.07 75.97 26.58 o 1 5 0 13094.56 12373.66 95.36 o 2 5 0 5617.32 5793.19 75.83 o 3 5 0 1717.93 1952.15 51.74 o 4 5 0 385.99 416.20 38.31 o 5 5 0 538.12 511.33 48.72 o 6 5 0 290.48 203.55 42.61 o 7 5 0 3.40 39.16 34.58 o 0 6 0 1306.35 1467.16 35.90 o 1 6 0 137.88 168.01 19.59 o 2 6 0 6699.31 6611.29 86.72 o 3 6 0 2535.51 2699.92 63.85 o 4 6 0 972.90 931.80 52.27 o 5 6 0 269.88 193.95 48.94 o 6 6 0 43.95 2.18 33.71 o 7 6 0 19.16 -29.60 40.55 o 1 7 0 2994.32 3022.77 55.76 o 2 7 0 197.79 219.70 20.60 o 3 7 0 721.97 674.06 39.07 o 4 7 0 911.55 1061.16 52.42 o 5 7 0 457.60 337.50 50.85 o 6 7 0 121.68 79.21 42.67 o 7 7 0 8.66 8.26 35.17 o 0 8 0 628.98 651.62 30.95 o 1 8 0 1573.66 1503.09 44.14 o 2 8 0 2094.20 1984.92 55.78 o 3 8 0 914.41 951.41 47.74 o 4 8 0 677.02 915.38 48.36 o 5 8 0 484.74 379.11 50.81 o 6 8 0 17.79 23.93 31.19 o 7 8 0 47.25 73.04 33.84 o 1 9 0 859.15 898.10 37.59 o 2 9 0 217.23 249.40 30.32 o 3 9 0 254.83 284.72 30.20 o 4 9 0 1068.07 1154.48 55.65 o 5 9 0 225.77 228.70 35.56 o 6 9 0 108.82 155.00 39.86 o 7 9 0 1.09 -40.23 41.18 o 0 10 0 72.69 89.71 24.39 o 1 10 0 912.24 1002.35 41.03 o 2 10 0 243.79 271.02 29.12 o 3 10 0 519.68 516.66 44.65 o 4 10 0 24.19 64.49 25.76 o 5 10 0 290.77 215.34 43.42 o 6 10 0 21.51 48.15 31.97 o 7 10 0 49.56 102.71 43.08 o 1 11 0 26.55 10.55 24.48 o 2 11 0 150.28 115.17 27.70 o 3 11 0 83.60 51.39 31.95 o 4 11 0 651.50 721.81 44.66 o 5 11 0 28.19 31.65 31.45 o 6 11 0 45.88 15.64 42.53 o 0 12 0 149.90 183.94 25.21 o 1 12 0 108.76 122.33 25.40 o 2 12 0 68.07 14.01 32.89 o 3 12 0 194.35 117.46 48.62 o 4 12 0 43.62 -12.20 35.80 o 5 12 0 95.43 35.08 38.72 o 6 12 0 5.20 -43.82 43.82 o 1 13 0 122.41 124.63 31.68 o 2 13 0 300.02 263.64 39.05 o 3 13 0 4.48 3.61 29.83 o 4 13 0 217.27 265.40 34.36 o 5 13 0 0.11 -24.36 35.13 o 6 13 0 38.12 25.22 42.40 o 0 14 0 0.92 10.74 23.12 o 1 14 0 1.32 35.16 21.43 o 2 14 0 124.93 123.20 32.55 o 3 14 0 41.68 11.64 36.76 o 4 14 0 0.02 -2.22 29.28 o 5 14 0 77.22 42.78 40.38 o 6 14 0 1.68 -17.31 38.12 o 1 15 0 131.94 180.19 33.87 o 2 15 0 2.43 7.27 28.37 o 3 15 0 14.69 41.87 26.90 o 4 15 0 15.95 67.59 25.64 o 5 15 0 5.00 -20.72 37.64 o 0 16 0 95.85 172.41 29.29 o 1 16 0 5.08 -33.17 33.17 o 2 16 0 113.58 45.06 37.77 o 3 16 0 69.20 103.83 28.17 o 4 16 0 2.48 -40.02 40.02 o 5 16 0 12.07 -15.72 36.44 o 1 17 0 44.05 111.59 25.86 o 2 17 0 5.65 45.78 19.46 o 3 17 0 45.20 32.67 28.54 o 4 17 0 1.99 13.74 32.91 o 5 17 0 0.94 -46.48 46.48 o 0 18 0 335.92 334.38 43.33 o 1 18 0 10.60 17.21 23.22 o 2 18 0 57.32 87.36 24.32 o 3 18 0 1.09 -35.07 35.07 o 4 18 0 1.44 43.28 30.17 o 1 19 0 88.66 82.30 35.70 o 2 19 0 0.00 17.53 29.86 o 3 19 0 23.66 -6.95 38.70 o 0 20 0 5.20 8.87 28.22 o 1 20 0 1.10 -2.21 29.54 o 2 20 0 20.13 39.96 33.01 o 3 20 0 0.24 19.90 32.23 o 1 21 0 53.21 66.50 30.80 o 2 21 0 1.81 20.06 36.33 o -7 0 1 27.98 -36.76 36.76 o -5 0 1 452.45 458.64 35.93 o -3 0 1 1001.39 990.08 37.33 o -1 0 1 57.45 36.94 10.39 o 1 0 1 8052.46 8383.02 63.35 o 3 0 1 14847.03 15507.99 140.10 o 5 0 1 758.31 765.44 46.88 o 7 0 1 105.34 89.97 30.16 o -8 1 1 27.96 -14.69 37.59 o -7 1 1 0.20 4.46 26.26 o -6 1 1 116.10 123.53 32.57 o -5 1 1 156.51 90.47 38.80 o -4 1 1 34.44 22.37 25.57 o -3 1 1 1005.77 1012.65 38.49 o -2 1 1 288.35 245.23 21.08 o -1 1 1 1980.02 1739.56 27.11 o 0 1 1 16817.56 16708.15 173.54 o 1 1 1 423.81 342.57 18.64 o 2 1 1 8418.55 8744.51 85.44 o 3 1 1 257.81 305.54 26.40 o 4 1 1 2343.96 2239.91 66.25 o 5 1 1 2.15 -34.52 34.52 o 6 1 1 339.73 266.94 46.98 o 7 1 1 3.46 37.56 27.43 o -8 2 1 0.08 35.85 29.63 o -7 2 1 33.04 66.39 33.01 o -6 2 1 9.85 23.75 28.69 o -5 2 1 178.72 149.44 35.19 o -4 2 1 60.20 66.18 23.40 o -3 2 1 845.09 855.50 37.11 o -2 2 1 2433.30 2518.48 44.53 o -1 2 1 1856.16 1636.94 29.29 o 0 2 1 3367.60 3444.50 114.05 o 1 2 1 970.01 995.20 27.43 o 2 2 1 5.02 -16.77 18.16 o 3 2 1 7628.97 7694.96 99.73 o 4 2 1 11.35 -24.83 29.40 o 5 2 1 800.18 835.43 48.77 o 6 2 1 8.31 -4.30 33.01 o 7 2 1 73.36 90.69 30.65 o -8 3 1 15.44 24.33 30.67 o -7 3 1 20.03 26.10 29.20 o -6 3 1 25.71 12.13 24.45 o -5 3 1 224.33 154.15 39.09 o -4 3 1 29.80 25.53 26.99 o -3 3 1 1676.22 1710.56 48.03 o -2 3 1 639.89 564.93 25.96 o -1 3 1 185.48 235.93 16.89 o 0 3 1 37.93 66.44 8.80 o 1 3 1 5951.85 6040.55 62.19 o 2 3 1 11075.83 10356.11 97.52 o 3 3 1 169.50 196.60 24.18 o 4 3 1 2804.29 2841.88 73.70 o 5 3 1 87.86 40.82 39.78 o 6 3 1 257.36 118.81 43.64 o 7 3 1 4.88 10.27 32.71 o -8 4 1 0.08 -8.52 37.62 o -7 4 1 52.21 39.33 36.16 o -6 4 1 187.76 158.48 35.78 o -5 4 1 113.99 159.53 28.63 o -4 4 1 508.17 529.81 40.77 o -3 4 1 2.99 3.20 17.47 o -2 4 1 6194.67 5900.18 72.40 o -1 4 1 4586.19 4347.11 53.65 o 0 4 1 3171.24 3418.04 137.04 o 1 4 1 24641.94 23832.24 130.00 o 2 4 1 49.56 60.86 15.50 o 3 4 1 2241.13 2108.96 58.43 o 4 4 1 123.81 148.69 29.78 o 5 4 1 494.29 530.64 47.14 o 6 4 1 85.79 47.46 33.64 o 7 4 1 23.29 73.88 27.49 o -7 5 1 4.69 48.19 25.32 o -6 5 1 51.25 8.60 34.81 o -5 5 1 421.80 399.74 46.74 o -4 5 1 171.35 185.64 29.77 o -3 5 1 3397.58 3163.42 66.87 o -2 5 1 3952.98 3938.29 63.06 o -1 5 1 3201.17 3019.60 48.42 o 0 5 1 2560.05 2441.77 121.33 o 1 5 1 8431.28 8428.83 84.08 o 2 5 1 4576.53 4630.68 71.89 o 3 5 1 3.24 -21.60 22.04 o 4 5 1 742.70 770.76 44.41 o 5 5 1 50.58 3.95 36.02 o 6 5 1 142.49 69.38 39.42 o 7 5 1 17.92 89.68 26.28 o -7 6 1 0.04 20.94 29.50 o -6 6 1 204.55 167.42 41.52 o -5 6 1 12.15 3.61 29.72 o -4 6 1 954.30 954.74 51.29 o -3 6 1 68.21 95.18 22.75 o -2 6 1 7943.85 8308.62 92.44 o -1 6 1 1572.61 1545.86 39.60 o 0 6 1 5300.50 5832.98 421.23 o 1 6 1 3002.57 3003.35 55.82 o 2 6 1 141.14 121.90 22.18 o 3 6 1 655.77 639.10 37.78 o 4 6 1 0.48 -22.99 29.59 o 5 6 1 222.99 151.78 51.14 o 6 6 1 64.95 28.51 37.54 o 7 6 1 35.71 27.95 38.42 o -7 7 1 7.52 34.90 30.89 o -6 7 1 5.14 15.83 31.07 o -5 7 1 370.85 431.74 45.33 o -4 7 1 0.07 10.98 28.28 o -3 7 1 3517.38 3388.86 76.54 o -2 7 1 769.33 762.20 34.30 o -1 7 1 5612.44 5474.90 72.96 o 0 7 1 423.06 472.34 18.48 o 1 7 1 919.43 918.74 35.98 o 2 7 1 2372.59 2396.22 58.29 o 3 7 1 131.84 105.63 29.38 o 4 7 1 261.56 275.63 38.14 o 5 7 1 3.48 -37.16 37.16 o 6 7 1 23.38 75.21 23.14 o 7 7 1 4.56 2.90 40.23 o -7 8 1 1.26 22.07 35.58 o -6 8 1 79.72 119.06 30.55 o -5 8 1 1.01 17.64 29.74 o -4 8 1 1228.66 1267.56 61.02 o -3 8 1 0.23 -16.30 22.20 o -2 8 1 2990.26 3012.91 65.76 o -1 8 1 421.65 396.23 28.62 o 0 8 1 3225.70 3647.12 144.42 o 1 8 1 1210.34 1229.10 42.50 o 2 8 1 2712.07 2752.84 66.29 o 3 8 1 45.99 35.82 28.36 o 4 8 1 2.63 -14.15 29.13 o 5 8 1 159.80 -8.52 47.07 o 6 8 1 26.24 54.50 29.42 o 7 8 1 8.63 -37.59 41.62 o -7 9 1 29.41 -44.15 44.15 o -6 9 1 2.04 -23.98 34.82 o -5 9 1 539.02 599.34 53.89 o -4 9 1 2.84 -23.90 32.68 o -3 9 1 1308.06 1150.68 58.05 o -2 9 1 215.68 165.30 27.82 o -1 9 1 10206.99 10489.24 113.83 o 0 9 1 9.62 38.18 14.55 o 1 9 1 1169.25 1106.34 45.81 o 2 9 1 372.14 336.17 35.11 o 3 9 1 55.11 32.97 26.46 o 4 9 1 0.12 -30.76 30.76 o 5 9 1 24.85 -34.82 39.23 o 6 9 1 16.21 40.55 35.48 o 7 9 1 19.36 8.91 41.90 o -7 10 1 0.66 14.53 39.42 o -6 10 1 64.78 29.80 44.04 o -5 10 1 44.70 6.44 35.90 o -4 10 1 1020.69 1125.03 59.69 o -3 10 1 17.94 0.00 26.32 o -2 10 1 2417.76 2299.96 64.41 o -1 10 1 141.74 136.27 21.68 o 0 10 1 2358.36 2652.06 152.37 o 1 10 1 9.71 -7.86 26.83 o 2 10 1 1181.71 1167.50 51.60 o 3 10 1 0.71 42.94 25.81 o 4 10 1 0.92 13.32 24.82 o 5 10 1 2.18 -42.58 42.58 o 6 10 1 6.80 -10.37 36.32 o 7 10 1 0.18 11.97 33.29 o -7 11 1 15.48 -51.29 51.29 o -6 11 1 11.68 25.82 31.55 o -5 11 1 143.87 40.06 41.99 o -4 11 1 5.77 -5.65 29.01 o -3 11 1 1163.42 1032.86 67.44 o -2 11 1 1.15 8.56 23.16 o -1 11 1 2508.36 2403.01 63.10 o 0 11 1 15.70 37.46 16.78 o 1 11 1 602.64 596.59 42.49 o 2 11 1 40.17 38.96 31.29 o 3 11 1 292.76 325.44 28.36 o 4 11 1 28.44 55.90 28.74 o 5 11 1 2.17 -16.29 33.74 o 6 11 1 4.00 0.00 33.52 o -6 12 1 46.04 56.52 39.96 o -5 12 1 15.56 11.52 39.16 o -4 12 1 528.28 623.19 50.77 o -3 12 1 95.16 113.10 30.86 o -2 12 1 1664.94 1679.53 59.40 o -1 12 1 44.95 26.63 25.87 o 0 12 1 1710.14 1964.44 44.67 o 1 12 1 194.43 177.08 30.66 o 2 12 1 121.04 138.92 30.58 o 3 12 1 13.05 -18.23 32.10 o 4 12 1 0.14 0.00 30.90 o 5 12 1 0.32 -23.83 39.27 o 6 12 1 0.79 -38.23 42.90 o -6 13 1 17.15 19.49 40.31 o -5 13 1 132.90 -26.60 43.90 o -4 13 1 115.39 29.18 39.23 o -3 13 1 419.07 434.83 47.23 o -2 13 1 52.80 29.20 31.63 o -1 13 1 1178.41 1152.37 49.44 o 0 13 1 29.93 40.71 19.15 o 1 13 1 762.74 771.57 46.16 o 2 13 1 139.76 129.40 33.73 o 3 13 1 158.49 141.63 34.01 o 4 13 1 28.51 51.86 27.55 o 5 13 1 1.92 -4.86 31.02 o 6 13 1 0.66 8.44 37.97 o -6 14 1 25.93 -52.74 52.74 o -5 14 1 8.38 -2.44 37.31 o -4 14 1 180.28 91.49 39.05 o -3 14 1 23.67 28.51 31.64 o -2 14 1 519.09 527.19 45.20 o -1 14 1 136.88 93.31 31.85 o 0 14 1 645.58 721.22 35.56 o 1 14 1 516.67 530.73 47.64 o 2 14 1 122.98 187.46 28.50 o 3 14 1 33.21 0.00 32.04 o 4 14 1 22.20 40.07 26.22 o 5 14 1 24.95 -12.57 33.36 o 6 14 1 0.33 34.51 33.07 o -5 15 1 60.98 15.59 39.07 o -4 15 1 17.35 24.80 29.50 o -3 15 1 230.11 198.78 37.68 o -2 15 1 0.13 -18.16 26.35 o -1 15 1 246.13 228.19 28.78 o 0 15 1 61.85 124.83 48.87 o 1 15 1 160.78 207.93 29.29 o 2 15 1 282.02 344.36 36.30 o 3 15 1 47.46 43.07 31.90 o 4 15 1 49.40 50.17 32.38 o 5 15 1 0.01 -38.08 38.08 o -5 16 1 4.23 0.00 42.66 o -4 16 1 30.31 2.26 35.81 o -3 16 1 3.76 -34.28 34.28 o -2 16 1 137.80 116.02 30.76 o -1 16 1 38.84 13.04 30.62 o 0 16 1 238.63 210.94 29.32 o 1 16 1 19.70 32.64 26.92 o 2 16 1 73.98 100.65 28.63 o 3 16 1 111.21 77.33 34.73 o 4 16 1 20.73 25.35 30.08 o 5 16 1 28.35 57.00 32.95 o -5 17 1 15.73 21.23 36.26 o -4 17 1 8.95 27.97 30.59 o -3 17 1 109.82 -6.14 37.97 o -2 17 1 7.51 56.66 22.11 o -1 17 1 97.35 77.25 27.93 o 0 17 1 251.57 270.58 27.55 o 1 17 1 44.40 -1.93 33.25 o 2 17 1 89.22 101.94 27.55 o 3 17 1 6.23 16.73 28.52 o 4 17 1 12.55 41.55 24.96 o -4 18 1 13.82 -19.12 33.17 o -3 18 1 1.19 26.07 26.69 o -2 18 1 31.13 -38.38 38.38 o -1 18 1 11.71 10.40 29.52 o 0 18 1 17.06 28.54 24.02 o 1 18 1 75.95 115.07 28.32 o 2 18 1 10.25 -16.43 30.01 o 3 18 1 85.37 72.82 33.64 o 4 18 1 16.57 48.96 26.85 o -4 19 1 0.07 60.97 25.91 o -3 19 1 1.64 4.58 31.27 o -2 19 1 0.12 30.64 25.27 o -1 19 1 1.79 31.72 24.60 o 0 19 1 26.71 66.14 26.90 o 1 19 1 49.26 70.61 27.33 o 2 19 1 47.08 39.80 34.12 o 3 19 1 16.74 9.48 35.22 o -3 20 1 0.43 22.27 32.07 o -2 20 1 3.30 -21.17 34.12 o -1 20 1 30.76 79.77 29.38 o 0 20 1 0.16 -21.56 22.74 o 1 20 1 25.95 15.64 33.64 o 2 20 1 8.47 -39.80 39.80 o 3 20 1 19.53 0.00 33.64 o -2 21 1 0.01 10.11 32.23 o -1 21 1 4.22 -39.33 39.33 o 0 21 1 0.92 -12.50 50.68 o 1 21 1 0.79 33.48 31.59 o -8 0 2 20.65 21.95 29.70 o -6 0 2 598.90 653.43 44.97 o -4 0 2 2312.73 2403.89 65.12 o -2 0 2 4135.18 4074.33 57.02 o 0 0 2 6266.92 6911.29 113.24 o 2 0 2 1252.97 1163.14 36.83 o 4 0 2 446.23 471.74 39.43 o 6 0 2 190.21 297.39 38.36 o -8 1 2 0.16 -4.90 30.64 o -7 1 2 90.33 32.81 28.85 o -6 1 2 59.47 63.41 28.06 o -5 1 2 1163.24 1140.95 55.20 o -4 1 2 23.63 31.81 19.72 o -3 1 2 3656.22 3697.09 68.11 o -2 1 2 1271.03 1205.36 33.52 o -1 1 2 715.11 731.35 22.14 o 0 1 2 5197.75 5542.00 73.86 o 1 1 2 10.37 -7.80 17.02 o 2 1 2 132.38 118.87 19.29 o 3 1 2 2088.46 1948.44 81.62 o 4 1 2 13.37 72.57 23.60 o 5 1 2 497.40 486.71 50.52 o 6 1 2 6.89 -26.40 33.38 o 7 1 2 67.63 61.52 35.25 o -8 2 2 19.15 -40.76 40.76 o -7 2 2 0.11 18.07 25.68 o -6 2 2 162.10 133.16 35.42 o -5 2 2 85.22 99.17 28.65 o -4 2 2 1851.75 1748.43 55.49 o -3 2 2 359.87 364.55 26.64 o -2 2 2 5927.32 5661.28 65.97 o -1 2 2 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