#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/80/2218019.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_2218019_Fobs loop_ _publ_author_name 'Qiu, Zhi-Hui' 'Liang, Fu-Pei' 'Ruan, Qing-Feng' 'Zhao, Shan-Rong' _publ_section_title ; catena-Poly[[diaquacadmium(II)]bis(\m-pyridine-3-sulfonato)-\k^2^N:O;\k^2^O:N] ; _journal_coeditor_code TK2252 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m588 _journal_volume 64 _journal_year 2008 _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 97.081 _cell_angle_gamma 90.000 _cell_length_a 7.7480 _cell_length_b 13.2642 _cell_length_c 7.3291 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.8010 _[local]_cod_data_source_file tk2252Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 51031C in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 198.46 _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+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 4640.49 4474.80 135.54 o 2 0 0 690.81 817.88 15.54 o 3 0 0 2957.19 2779.55 46.77 o 4 0 0 12389.71 12923.38 687.07 o 5 0 0 723.32 768.34 15.01 o 6 0 0 2181.48 2238.09 95.56 o 7 0 0 2687.75 2687.70 57.69 o 8 0 0 694.62 759.97 20.59 o 9 0 0 41.22 33.23 8.09 o 1 1 0 798.26 862.71 23.75 o 2 1 0 360.88 380.58 5.20 o 3 1 0 763.89 771.98 10.02 o 4 1 0 667.66 664.68 10.75 o 5 1 0 134.19 125.96 4.29 o 6 1 0 109.09 105.68 4.13 o 7 1 0 59.50 63.20 3.83 o 8 1 0 123.04 131.71 6.15 o 9 1 0 86.61 95.21 7.87 o 0 2 0 2840.05 2528.14 75.46 o 1 2 0 9206.08 8330.95 217.27 o 2 2 0 3722.22 3624.75 63.16 o 3 2 0 14262.30 14617.94 346.81 o 4 2 0 3576.45 3477.12 52.58 o 5 2 0 2168.03 2166.25 33.59 o 6 2 0 731.38 745.54 22.48 o 7 2 0 1360.12 1421.32 27.33 o 8 2 0 1812.50 1815.46 41.89 o 9 2 0 1221.45 1272.29 31.98 o 1 3 0 6105.08 5841.10 128.23 o 2 3 0 0.22 -0.90 0.90 o 3 3 0 558.02 582.76 7.90 o 4 3 0 1864.80 1960.34 24.01 o 5 3 0 1301.62 1395.87 23.22 o 6 3 0 1918.79 1874.33 34.13 o 7 3 0 2.78 0.91 3.91 o 8 3 0 258.14 261.24 10.75 o 9 3 0 10.16 7.62 4.77 o 0 4 0 300.20 305.43 5.92 o 1 4 0 5295.56 5042.11 72.45 o 2 4 0 11622.70 11075.86 270.90 o 3 4 0 1791.63 1861.40 25.05 o 4 4 0 1552.22 1585.20 19.76 o 5 4 0 5184.94 5231.60 76.04 o 6 4 0 3487.59 3669.53 62.84 o 7 4 0 1358.06 1308.34 31.73 o 8 4 0 726.61 757.80 21.46 o 9 4 0 1556.45 1646.30 39.85 o 1 5 0 61.00 83.51 2.65 o 2 5 0 264.05 266.57 6.32 o 3 5 0 251.62 296.74 6.74 o 4 5 0 68.06 59.33 2.31 o 5 5 0 11.91 5.83 1.79 o 6 5 0 402.48 380.85 12.63 o 7 5 0 12.44 1.84 3.84 o 8 5 0 158.26 154.18 10.72 o 9 5 0 5.73 7.97 5.00 o 0 6 0 135.68 94.23 5.17 o 1 6 0 2599.93 2370.96 42.30 o 2 6 0 6895.01 6698.83 117.99 o 3 6 0 2862.59 2773.96 41.15 o 4 6 0 3092.18 3098.70 46.13 o 5 6 0 1497.29 1536.76 35.53 o 6 6 0 2599.76 2619.70 78.48 o 7 6 0 1428.08 1463.69 35.37 o 8 6 0 1113.08 1113.18 40.85 o 1 7 0 31.72 14.98 1.22 o 2 7 0 44.55 44.21 1.72 o 3 7 0 87.10 87.10 3.17 o 4 7 0 760.82 781.02 15.07 o 5 7 0 156.43 153.74 5.77 o 6 7 0 262.03 261.86 18.34 o 7 7 0 72.09 73.59 12.03 o 8 7 0 152.70 169.22 16.03 o 0 8 0 5624.77 5287.80 107.34 o 1 8 0 2750.46 2530.68 36.61 o 2 8 0 1577.12 1456.14 23.00 o 3 8 0 3074.63 3040.41 45.89 o 4 8 0 3077.17 3035.70 46.20 o 5 8 0 967.59 992.24 20.33 o 6 8 0 789.08 767.16 21.25 o 7 8 0 1760.14 1756.09 41.77 o 8 8 0 436.83 445.33 16.02 o 1 9 0 42.78 34.91 2.16 o 2 9 0 765.11 742.63 13.04 o 3 9 0 189.92 174.50 4.98 o 4 9 0 658.95 664.39 12.66 o 5 9 0 11.62 11.75 2.93 o 6 9 0 264.34 268.92 10.85 o 7 9 0 13.74 27.34 5.50 o 8 9 0 302.69 322.66 16.81 o 0 10 0 4209.13 4156.42 85.84 o 1 10 0 3451.87 3287.85 49.09 o 2 10 0 945.61 893.33 15.46 o 3 10 0 1593.30 1607.06 26.05 o 4 10 0 669.98 675.25 13.05 o 5 10 0 1693.29 1634.22 31.43 o 6 10 0 772.97 803.04 18.23 o 7 10 0 598.37 668.12 20.48 o 1 11 0 44.74 45.23 3.33 o 2 11 0 7.60 5.44 1.92 o 3 11 0 6.06 4.21 2.18 o 4 11 0 78.23 82.77 4.83 o 5 11 0 44.05 37.51 6.88 o 6 11 0 152.93 143.63 8.44 o 7 11 0 4.99 4.00 5.20 o 0 12 0 64.18 62.82 7.87 o 1 12 0 981.28 1037.98 27.29 o 2 12 0 5523.91 5226.81 90.46 o 3 12 0 493.88 483.30 10.38 o 4 12 0 315.59 312.83 8.10 o 5 12 0 1335.29 1410.47 28.29 o 6 12 0 672.91 712.86 31.00 o 1 13 0 103.66 91.80 6.36 o 2 13 0 191.55 186.74 6.85 o 3 13 0 58.44 61.25 8.01 o 4 13 0 12.44 17.98 4.09 o 5 13 0 0.03 -1.35 3.30 o 0 14 0 755.40 758.23 31.99 o 1 14 0 1057.50 1030.07 28.52 o 2 14 0 450.09 509.55 17.27 o 3 14 0 408.60 404.91 11.54 o 4 14 0 533.33 525.78 14.04 o 5 14 0 835.70 910.71 20.69 o 1 15 0 169.22 173.93 9.64 o 2 15 0 158.57 154.47 9.24 o 3 15 0 62.56 60.71 7.01 o 4 15 0 233.58 251.03 11.09 o 0 16 0 571.52 552.65 27.35 o 1 16 0 405.87 431.43 16.66 o 2 16 0 79.08 77.25 10.64 o -9 1 1 1549.55 1543.30 30.61 o -8 1 1 487.33 479.59 12.65 o -7 1 1 491.61 492.93 10.46 o -6 1 1 5031.68 5269.79 77.95 o -5 1 1 3654.50 3715.68 62.71 o -4 1 1 2134.01 2083.09 36.22 o -3 1 1 12683.66 13214.34 217.22 o -2 1 1 12665.40 13101.48 248.63 o -1 1 1 2859.44 2993.82 43.40 o 0 1 1 9137.46 8899.08 271.69 o 1 1 1 16576.24 15513.49 484.09 o 2 1 1 3005.04 2970.93 34.84 o 3 1 1 224.35 290.18 4.52 o 4 1 1 5643.26 5703.49 66.65 o 5 1 1 9107.81 9267.77 196.29 o 6 1 1 345.94 329.06 7.46 o 7 1 1 604.35 603.35 11.86 o 8 1 1 3371.71 3533.36 61.51 o 9 1 1 1000.79 1069.87 40.16 o -9 2 1 189.08 171.99 9.79 o -8 2 1 4.37 5.46 3.34 o -7 2 1 16.30 12.27 2.78 o -6 2 1 64.72 59.41 3.55 o -5 2 1 17.46 19.09 2.67 o -4 2 1 1416.34 1459.02 20.02 o -3 2 1 36.38 18.05 2.47 o -2 2 1 5252.47 5385.01 77.68 o -1 2 1 6351.82 6585.23 126.02 o 0 2 1 8663.18 8150.29 454.85 o 1 2 1 120.50 115.54 3.73 o 2 2 1 5047.73 4736.14 60.78 o 3 2 1 3.97 -0.29 0.86 o 4 2 1 1281.14 1251.19 15.95 o 5 2 1 206.95 200.84 4.07 o 6 2 1 46.17 42.44 3.13 o 7 2 1 325.87 352.99 9.71 o 8 2 1 65.08 42.34 7.52 o 9 2 1 561.35 590.78 18.42 o -9 3 1 537.65 556.93 31.75 o -8 3 1 2265.71 2319.44 54.00 o -7 3 1 2092.21 2060.93 44.64 o -6 3 1 459.08 440.00 9.15 o -5 3 1 3439.89 3363.20 63.40 o -4 3 1 5242.54 5497.64 92.77 o -3 3 1 2358.97 2480.40 36.76 o -2 3 1 3158.66 3219.85 47.04 o -1 3 1 11728.02 11678.66 216.65 o 0 3 1 5126.02 5103.29 85.18 o 1 3 1 2371.32 2297.71 33.75 o 2 3 1 8485.87 7715.79 222.78 o 3 3 1 9305.28 8748.69 103.33 o 4 3 1 2368.20 2309.80 30.03 o 5 3 1 1690.02 1706.69 21.50 o 6 3 1 3418.40 3391.30 63.11 o 7 3 1 1624.04 1738.34 76.10 o 8 3 1 334.77 329.82 21.78 o 9 3 1 1055.81 1095.05 28.90 o -9 4 1 43.08 34.26 7.70 o -8 4 1 2.50 -0.52 4.22 o -7 4 1 62.23 63.39 5.16 o -6 4 1 0.28 0.66 2.38 o -5 4 1 3.00 5.07 1.81 o -4 4 1 214.12 230.82 4.55 o -3 4 1 1008.69 1080.56 16.60 o -2 4 1 5.89 6.35 2.34 o -1 4 1 1037.09 1047.75 19.02 o 0 4 1 40.90 34.89 2.74 o 1 4 1 617.08 590.05 9.78 o 2 4 1 3452.56 3675.54 81.76 o 3 4 1 1146.41 1217.24 15.62 o 4 4 1 1201.70 1183.64 15.18 o 5 4 1 0.42 4.80 2.21 o 6 4 1 544.59 564.67 16.28 o 7 4 1 48.21 50.56 5.82 o 8 4 1 36.92 36.03 6.46 o 9 4 1 4.74 -2.46 4.77 o -9 5 1 481.14 486.51 16.72 o -8 5 1 2332.70 2343.86 53.25 o -7 5 1 1738.68 1729.36 40.46 o -6 5 1 621.80 638.53 19.43 o -5 5 1 2001.63 2025.72 35.67 o -4 5 1 3487.88 3499.70 46.16 o -3 5 1 1048.31 1049.18 17.79 o -2 5 1 4588.71 4570.09 67.59 o -1 5 1 4240.42 4007.33 64.11 o 0 5 1 1677.31 1551.25 23.13 o 1 5 1 6238.62 6009.20 137.79 o 2 5 1 11105.99 10470.97 353.16 o 3 5 1 9568.14 9118.95 214.34 o 4 5 1 1195.22 1161.20 16.77 o 5 5 1 582.39 561.00 10.80 o 6 5 1 3967.08 4127.88 106.21 o 7 5 1 2478.87 2519.80 55.98 o 8 5 1 233.77 228.99 10.50 o -9 6 1 92.78 97.51 17.95 o -8 6 1 12.68 15.34 5.70 o -7 6 1 559.86 564.84 17.36 o -6 6 1 78.47 74.13 6.23 o -5 6 1 1013.65 998.03 16.88 o -4 6 1 485.77 445.32 7.62 o -3 6 1 851.09 863.57 12.71 o -2 6 1 180.59 146.42 3.81 o -1 6 1 703.20 755.41 13.25 o 0 6 1 585.38 563.59 9.00 o 1 6 1 1113.70 1149.12 20.51 o 2 6 1 947.64 912.03 15.05 o 3 6 1 488.71 511.92 12.78 o 4 6 1 737.11 699.27 13.70 o 5 6 1 172.08 168.63 5.02 o 6 6 1 56.30 66.60 6.13 o 7 6 1 164.21 179.22 8.82 o 8 6 1 9.49 12.75 4.62 o -8 7 1 116.68 117.44 7.73 o -7 7 1 1496.92 1478.55 41.00 o -6 7 1 2595.31 2649.63 134.11 o -5 7 1 1717.77 1731.73 52.96 o -4 7 1 745.92 762.95 11.85 o -3 7 1 2132.19 2096.84 28.47 o -2 7 1 3773.05 3553.48 46.55 o -1 7 1 3235.57 3086.27 45.48 o 0 7 1 4462.43 4408.28 56.51 o 1 7 1 2794.47 2516.94 37.66 o 2 7 1 2162.00 2095.45 32.02 o 3 7 1 3132.07 3056.73 46.02 o 4 7 1 5341.96 5156.21 76.16 o 5 7 1 1287.89 1287.01 21.68 o 6 7 1 814.19 796.68 21.77 o 7 7 1 683.10 677.17 22.04 o 8 7 1 1166.02 1182.12 31.20 o -8 8 1 3.64 8.03 8.57 o -7 8 1 18.35 18.57 4.66 o -6 8 1 5.63 8.19 3.89 o -5 8 1 1280.21 1246.42 24.47 o -4 8 1 2.19 3.28 1.75 o -3 8 1 112.78 108.00 3.07 o -2 8 1 1276.37 1287.53 20.60 o -1 8 1 37.60 42.10 2.19 o 0 8 1 9.71 13.00 1.52 o 1 8 1 64.27 75.80 2.18 o 2 8 1 208.71 194.86 4.97 o 3 8 1 25.05 26.27 2.34 o 4 8 1 327.62 285.60 7.00 o 5 8 1 153.62 142.40 4.87 o 6 8 1 181.96 175.75 10.95 o 7 8 1 6.39 15.99 4.84 o 8 8 1 0.89 0.78 4.89 o -8 9 1 139.97 143.33 32.33 o -7 9 1 533.51 562.96 18.37 o -6 9 1 3140.90 3211.41 69.44 o -5 9 1 933.16 926.31 19.44 o -4 9 1 790.98 806.17 14.69 o -3 9 1 3666.11 3692.85 55.25 o -2 9 1 2830.24 2799.66 42.31 o -1 9 1 1552.30 1566.15 24.44 o 0 9 1 3040.46 3000.02 44.24 o 1 9 1 4253.82 4137.51 71.14 o 2 9 1 720.52 676.48 16.87 o 3 9 1 659.38 594.22 11.42 o 4 9 1 1544.73 1552.55 25.59 o 5 9 1 2695.31 2691.30 48.61 o 6 9 1 269.29 280.82 11.43 o 7 9 1 919.83 974.64 26.78 o -7 10 1 177.60 198.52 10.08 o -6 10 1 51.10 49.93 6.29 o -5 10 1 68.80 73.18 4.61 o -4 10 1 143.77 144.62 5.04 o -3 10 1 420.52 409.05 8.78 o -2 10 1 1707.62 1671.95 26.59 o -1 10 1 45.08 46.52 3.18 o 0 10 1 514.45 538.62 11.84 o 1 10 1 791.61 755.44 15.73 o 2 10 1 511.87 508.31 10.07 o 3 10 1 5.89 4.14 1.93 o 4 10 1 2.93 -0.38 2.02 o 5 10 1 47.45 52.39 6.07 o 6 10 1 1.01 0.58 4.82 o 7 10 1 317.11 375.46 20.59 o -7 11 1 599.96 613.02 20.61 o -6 11 1 166.57 189.26 9.56 o -5 11 1 1107.45 1134.02 23.37 o -4 11 1 2619.98 2724.31 42.60 o -3 11 1 1912.65 1913.07 30.63 o -2 11 1 460.23 445.86 11.01 o -1 11 1 2760.59 2657.85 47.41 o 0 11 1 2570.78 2485.17 44.38 o 1 11 1 99.13 86.57 4.12 o 2 11 1 1800.67 1749.34 28.14 o 3 11 1 1842.20 1782.15 28.96 o 4 11 1 582.62 607.91 12.45 o 5 11 1 289.35 313.12 9.68 o 6 11 1 1313.88 1356.37 34.18 o -6 12 1 2.23 -0.95 4.34 o -5 12 1 1.21 6.64 3.34 o -4 12 1 4.24 8.42 3.38 o -3 12 1 0.03 -1.73 2.61 o -2 12 1 8.50 9.40 7.49 o -1 12 1 97.08 90.63 6.11 o 0 12 1 0.82 2.82 3.14 o 1 12 1 146.72 136.45 5.49 o 2 12 1 13.01 25.69 5.15 o 3 12 1 16.97 20.35 2.85 o 4 12 1 0.07 -1.53 2.51 o 5 12 1 16.46 13.09 3.47 o 6 12 1 1.69 3.22 4.59 o -5 13 1 351.90 351.89 12.34 o -4 13 1 2074.13 2206.99 50.55 o -3 13 1 461.88 468.23 12.20 o -2 13 1 327.38 345.06 12.86 o -1 13 1 1955.09 1980.97 47.86 o 0 13 1 1473.50 1448.46 36.71 o 1 13 1 271.25 260.43 10.89 o 2 13 1 922.32 951.85 20.37 o 3 13 1 2047.23 2094.21 34.03 o 4 13 1 167.81 153.68 6.38 o 5 13 1 389.21 405.51 11.92 o -5 14 1 208.34 207.09 9.99 o -4 14 1 94.79 99.87 7.10 o -3 14 1 121.87 112.93 7.64 o -2 14 1 192.29 199.91 9.94 o -1 14 1 13.34 8.83 6.93 o 0 14 1 315.78 313.38 12.66 o 1 14 1 90.20 84.32 8.30 o 2 14 1 151.66 149.68 8.63 o 3 14 1 0.68 -0.13 3.39 o 4 14 1 64.08 61.99 8.25 o -4 15 1 155.68 149.83 13.05 o -3 15 1 659.44 770.51 23.77 o -2 15 1 762.41 772.49 23.60 o -1 15 1 153.86 156.96 14.20 o 0 15 1 421.82 434.53 16.10 o 1 15 1 1545.72 1557.81 40.54 o 2 15 1 635.44 670.93 25.24 o 3 15 1 270.78 303.74 13.07 o -2 16 1 13.83 15.02 6.77 o -1 16 1 53.78 46.26 11.29 o 0 16 1 12.65 18.54 5.65 o 1 16 1 14.29 12.11 5.47 o 2 16 1 62.03 65.31 19.52 o -9 0 2 1296.37 1391.53 34.53 o -8 0 2 2221.32 2226.68 60.20 o -7 0 2 2113.24 2128.81 100.77 o -6 0 2 1560.31 1510.57 49.84 o -5 0 2 6100.80 6270.27 180.10 o -4 0 2 1873.86 1804.99 54.78 o -3 0 2 2611.61 2790.59 58.07 o -2 0 2 3228.27 3281.56 67.59 o -1 0 2 39386.71 35592.44 716.30 o 0 0 2 531.15 580.65 19.56 o 1 0 2 38.27 22.97 2.85 o 2 0 2 6121.43 5925.59 97.18 o 3 0 2 6529.99 6523.70 107.36 o 4 0 2 1972.01 2018.26 35.20 o 5 0 2 8437.11 8136.38 135.93 o 6 0 2 3660.56 3680.96 76.28 o 7 0 2 127.94 137.06 7.12 o 8 0 2 348.80 359.45 18.46 o -9 1 2 112.22 107.95 6.39 o -8 1 2 100.33 96.53 5.40 o -7 1 2 47.07 38.94 3.46 o -6 1 2 99.55 82.70 5.71 o -5 1 2 4.82 5.61 2.58 o -4 1 2 111.62 95.95 5.39 o -3 1 2 0.97 5.84 1.57 o -2 1 2 543.64 605.57 9.69 o -1 1 2 2889.44 3184.55 46.39 o 0 1 2 2332.01 2673.71 57.32 o 1 1 2 632.34 620.09 15.02 o 2 1 2 648.33 662.92 9.64 o 3 1 2 644.11 669.18 9.08 o 4 1 2 377.12 379.74 6.05 o 5 1 2 64.04 65.50 4.15 o 6 1 2 48.50 43.81 5.03 o 7 1 2 83.78 93.51 7.23 o 8 1 2 313.19 331.60 12.42 o 9 1 2 38.19 95.20 12.01 o -9 2 2 800.29 764.08 19.05 o -8 2 2 935.73 900.58 20.11 o -7 2 2 1013.75 988.75 17.62 o -6 2 2 2262.24 2288.91 40.80 o -5 2 2 1829.03 1794.54 39.68 o -4 2 2 9992.04 10647.16 175.56 o -3 2 2 4144.16 4239.48 61.65 o -2 2 2 1587.65 1650.39 27.48 o -1 2 2 188.59 149.38 4.62 o 0 2 2 10620.83 11420.24 373.90 o 1 2 2 6972.53 7175.53 119.63 o 2 2 2 9363.10 9260.98 144.91 o 3 2 2 2106.13 1914.96 23.36 o 4 2 2 2248.81 2175.89 26.68 o 5 2 2 2144.43 2164.83 26.96 o 6 2 2 2576.40 2600.32 39.86 o 7 2 2 2235.20 2249.87 64.82 o 8 2 2 906.05 971.53 25.79 o 9 2 2 749.99 793.38 33.28 o -9 3 2 223.42 202.07 8.33 o -8 3 2 0.35 -0.71 3.20 o -7 3 2 668.11 646.95 15.28 o -6 3 2 355.76 346.55 9.42 o -5 3 2 202.79 188.80 7.49 o -4 3 2 663.13 660.19 17.61 o -3 3 2 645.97 690.83 13.10 o -2 3 2 285.10 337.04 12.45 o -1 3 2 53.08 34.69 1.71 o 0 3 2 98.02 123.91 4.52 o 1 3 2 1054.19 1033.12 23.44 o 2 3 2 63.11 73.14 2.50 o 3 3 2 357.70 359.80 6.54 o 4 3 2 237.07 211.55 4.02 o 5 3 2 2876.28 2872.80 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