#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206034.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_2206034_Fobs loop_ _publ_author_name 'Liang, Yong' 'Li, Wei' _publ_section_title ; Poly[bis(\m-3-pyridinecarboxylato-\k^3^N,O:O')cadmium(II)] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1135 _journal_page_last m1137 _journal_volume 61 _journal_year 2005 _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 105.269 _cell_angle_gamma 90.000 _cell_length_a 12.4536 _cell_length_b 7.8075 _cell_length_c 12.8254 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file ob6513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CD in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 227.21 _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 1918.17 1895.64 134.98 o 4 0 0 51624.24 51807.26 3684.23 o 6 0 0 38667.40 42889.48 3052.17 o 8 0 0 5.20 42.28 6.44 o 10 0 0 6203.13 7498.93 796.97 o 12 0 0 4899.00 5739.22 641.55 o 1 1 0 2399.96 2403.17 139.59 o 2 1 0 6302.72 6296.73 316.96 o 3 1 0 5028.76 4966.69 204.10 o 4 1 0 2847.70 2774.61 125.05 o 5 1 0 2823.56 3231.35 145.55 o 6 1 0 1222.04 1319.45 66.72 o 7 1 0 346.35 399.97 43.19 o 8 1 0 9012.16 10348.63 684.91 o 9 1 0 2991.23 3243.86 263.53 o 10 1 0 1143.03 1141.21 86.52 o 11 1 0 503.41 497.05 42.86 o 12 1 0 358.17 328.63 27.11 o 13 1 0 532.65 583.58 69.45 o 14 1 0 956.24 1157.64 126.57 o 0 2 0 18631.88 18313.27 1301.64 o 1 2 0 22789.33 22007.72 903.03 o 2 2 0 7844.99 8183.41 411.87 o 3 2 0 1218.98 1215.87 61.48 o 4 2 0 1.42 -0.24 2.58 o 5 2 0 14008.42 14091.70 816.25 o 6 2 0 0.75 82.97 6.59 o 7 2 0 7705.97 8163.75 540.30 o 8 2 0 230.80 230.36 15.72 o 9 2 0 734.70 772.59 52.14 o 10 2 0 7.85 -0.39 5.88 o 12 2 0 143.32 125.73 17.08 o 13 2 0 894.47 1105.84 126.85 o 14 2 0 87.69 60.77 11.48 o 1 3 0 5167.98 5240.25 235.85 o 2 3 0 6287.06 5927.28 243.47 o 3 3 0 3654.28 3635.26 163.83 o 4 3 0 7203.60 7451.93 432.48 o 5 3 0 559.56 690.36 49.83 o 6 3 0 2058.61 2083.36 169.17 o 7 3 0 1041.62 7.56 1.40 o 8 3 0 2347.17 2303.37 141.48 o 9 3 0 2219.23 2537.79 191.08 o 11 3 0 140.96 129.09 16.52 o 12 3 0 304.12 295.15 36.12 o 13 3 0 598.37 751.32 87.37 o 14 3 0 780.75 838.41 98.01 o 0 4 0 15460.11 15524.88 1562.85 o 1 4 0 998.03 1151.55 67.20 o 2 4 0 9470.20 9613.17 558.65 o 3 4 0 199.60 230.45 11.96 o 4 4 0 12454.14 12389.50 1002.58 o 5 4 0 104.68 145.03 12.76 o 6 4 0 9978.30 10203.82 827.28 o 7 4 0 187.83 181.81 14.94 o 8 4 0 396.05 427.33 47.05 o 9 4 0 200.85 197.98 25.76 o 10 4 0 4221.92 4303.78 481.65 o 12 4 0 1955.53 2094.35 238.31 o 1 5 0 1597.27 1529.85 87.74 o 2 5 0 2957.16 3070.08 176.08 o 3 5 0 10555.95 10729.39 710.34 o 4 5 0 4585.38 4671.96 378.90 o 5 5 0 138.69 110.55 10.64 o 6 5 0 60.59 87.34 8.20 o 7 5 0 2179.00 1881.24 201.34 o 8 5 0 1254.76 1276.38 153.74 o 9 5 0 1360.32 1358.15 153.46 o 10 5 0 1170.71 982.35 115.09 o 12 5 0 169.72 133.29 17.64 o 0 6 0 841.86 1015.36 76.91 o 1 6 0 7491.42 7685.67 470.82 o 2 6 0 164.88 197.51 15.10 o 3 6 0 260.34 272.56 17.31 o 4 6 0 2333.76 2265.90 139.35 o 5 6 0 10313.38 10186.38 1082.60 o 6 6 0 0.36 108.09 15.96 o 7 6 0 4389.67 4256.79 359.56 o 8 6 0 163.34 147.02 19.04 o 9 6 0 797.03 708.11 59.11 o 10 6 0 325.60 303.83 36.68 o 11 6 0 2800.84 2793.58 302.15 o 1 7 0 290.76 303.19 25.92 o 2 7 0 2884.32 3105.90 262.66 o 3 7 0 2427.37 2468.57 208.85 o 4 7 0 1543.55 1449.72 174.46 o 5 7 0 10.44 15.23 3.62 o 6 7 0 104.56 50.93 17.08 o 7 7 0 410.64 355.64 43.12 o 8 7 0 1505.51 1387.92 112.06 o 9 7 0 737.83 750.65 58.88 o 10 7 0 122.33 -1.96 8.12 o 0 8 0 2998.62 3403.07 269.19 o 1 8 0 229.95 249.32 15.84 o 2 8 0 404.97 473.25 38.69 o 3 8 0 255.37 230.74 20.49 o 4 8 0 756.16 883.56 73.35 o 5 8 0 0.40 30.24 7.84 o 6 8 0 3189.85 3341.17 267.70 o 7 8 0 0.19 41.14 16.94 o 8 8 0 1.99 17.24 5.24 o 2 9 0 941.19 951.32 73.51 o 3 9 0 893.85 907.18 70.26 o 4 9 0 980.05 882.66 97.17 o 5 9 0 281.13 236.07 29.68 o -13 0 1 20.42 16.52 6.16 o -11 0 1 310.21 351.16 43.40 o -9 0 1 6758.16 8119.20 931.38 o -7 0 1 3046.55 3151.78 224.47 o -5 0 1 8532.34 8552.61 496.80 o 3 0 1 34656.58 35130.69 2495.44 o 7 0 1 18529.66 22016.26 2216.44 o 9 0 1 2425.76 2742.62 292.07 o 11 0 1 2661.76 3402.93 406.88 o 13 0 1 2598.57 3340.76 378.04 o -14 1 1 1235.87 1424.51 162.70 o -13 1 1 1330.59 1570.97 182.86 o -12 1 1 1878.28 2214.30 175.51 o -11 1 1 861.13 935.26 79.63 o -10 1 1 291.69 307.92 24.06 o -9 1 1 1256.83 1581.45 128.86 o -8 1 1 6378.49 7631.83 618.49 o -7 1 1 3072.40 3003.19 174.62 o -6 1 1 4926.86 4966.71 250.05 o -5 1 1 1628.71 1476.12 60.83 o -4 1 1 2051.44 2168.21 89.25 o -3 1 1 2973.73 2987.78 122.80 o -2 1 1 27076.03 26749.44 1345.00 o -1 1 1 15133.44 14426.39 724.93 o 0 1 1 4762.69 4896.14 246.35 o 1 1 1 189.46 150.85 6.24 o 2 1 1 4591.90 4585.45 206.40 o 3 1 1 2813.32 2868.95 144.50 o 4 1 1 9742.94 9743.01 438.61 o 5 1 1 18920.65 20020.55 901.03 o 6 1 1 811.76 689.65 40.73 o 7 1 1 75.44 122.29 8.62 o 8 1 1 1067.76 1079.79 71.84 o 9 1 1 4227.87 4451.50 334.61 o 10 1 1 1979.11 1984.67 149.55 o 11 1 1 1563.40 1609.82 136.34 o 12 1 1 198.55 186.15 16.01 o 13 1 1 49.32 75.05 11.48 o 14 1 1 347.61 374.40 43.12 o -14 2 1 939.15 910.66 100.25 o -13 2 1 95.68 74.49 12.60 o -12 2 1 492.40 518.34 59.93 o -10 2 1 5790.03 6501.17 488.65 o -9 2 1 7.03 18.44 3.44 o -8 2 1 1912.73 1920.29 155.93 o -7 2 1 11.67 8.73 1.37 o -6 2 1 7871.02 7685.20 386.66 o -5 2 1 188.13 225.93 14.83 o -4 2 1 20419.14 21096.85 1223.62 o -3 2 1 1042.83 1133.57 57.40 o -2 2 1 2326.22 2538.20 113.92 o -1 2 1 10597.27 11352.57 510.86 o 0 2 1 18458.54 18319.92 824.31 o 1 2 1 1575.79 1502.60 61.85 o 2 2 1 6123.39 5971.90 268.83 o 3 2 1 289.43 307.85 14.06 o 4 2 1 240.78 285.43 80.47 o 5 2 1 3.64 12.25 5.04 o 6 2 1 9259.69 9981.99 580.14 o 7 2 1 178.18 235.32 19.79 o 8 2 1 7693.64 8255.50 668.81 o 9 2 1 12.32 2.87 2.92 o 10 2 1 105.41 131.29 12.35 o 11 2 1 97.93 93.81 11.76 o 12 2 1 2968.69 3673.16 425.09 o 13 2 1 4.15 4.76 7.00 o 14 2 1 783.56 845.13 98.57 o -14 3 1 728.85 743.76 82.89 o -13 3 1 954.91 1001.67 115.37 o -12 3 1 1091.45 1353.95 157.94 o -11 3 1 648.60 655.83 75.05 o -9 3 1 230.53 212.79 16.83 o -8 3 1 1211.73 231.02 26.88 o -7 3 1 5973.67 6024.70 489.02 o -6 3 1 3087.62 3028.25 246.20 o -5 3 1 323.86 281.12 30.38 o -4 3 1 153.21 165.55 21.27 o -3 3 1 6378.47 6741.91 276.78 o -2 3 1 15154.06 15234.83 625.02 o -1 3 1 3737.66 3361.17 151.46 o 0 3 1 5210.62 5136.60 231.15 o 1 3 1 53.85 65.17 11.27 o 2 3 1 3832.18 3705.03 152.27 o 3 3 1 9720.62 9809.58 493.43 o 4 3 1 12496.71 12950.78 651.18 o 5 3 1 2706.49 2451.36 175.07 o 6 3 1 377.29 380.84 44.80 o 7 3 1 37.03 55.62 4.34 o 8 3 1 2006.41 2028.67 124.64 o 9 3 1 3123.29 3025.73 321.47 o 11 3 1 1261.87 1440.76 162.70 o 12 3 1 65.08 44.24 10.08 o 13 3 1 68.33 76.73 12.04 o -13 4 1 329.89 215.34 26.04 o -12 4 1 101.17 75.61 12.32 o -11 4 1 2199.10 2174.71 244.47 o -8 4 1 24.32 44.97 40.18 o -7 4 1 216.10 250.92 30.10 o -6 4 1 346.62 332.63 28.19 o -5 4 1 9313.43 9033.15 731.44 o -4 4 1 538.49 614.35 44.65 o -3 4 1 7105.50 7116.39 413.41 o -2 4 1 2166.96 2097.74 105.90 o -1 4 1 141.65 197.51 10.33 o 0 4 1 5.86 42.26 3.86 o 1 4 1 24614.04 24305.61 1221.95 o 2 4 1 3029.01 3060.90 154.15 o 3 4 1 6757.98 6931.22 348.42 o 4 4 1 382.60 325.54 18.96 o 5 4 1 2701.43 2747.14 223.39 o 6 4 1 607.97 567.31 46.80 o 7 4 1 8216.92 9076.34 964.70 o 9 4 1 1307.74 1191.53 143.66 o 10 4 1 1.93 -5.88 7.28 o 11 4 1 953.70 1077.00 126.29 o 12 4 1 26.87 21.00 7.28 o -12 5 1 650.40 625.87 69.73 o -11 5 1 285.71 262.95 32.48 o -10 5 1 115.07 89.89 12.60 o -9 5 1 417.80 443.01 51.25 o -8 5 1 2533.31 2217.28 265.75 o -7 5 1 4664.29 5315.25 565.94 o -6 5 1 3228.99 3583.83 381.96 o -5 5 1 707.68 713.07 59.00 o -4 5 1 504.62 526.83 43.78 o -3 5 1 4192.01 4148.45 237.86 o -2 5 1 4503.77 4469.28 256.17 o -1 5 1 5039.54 4949.14 283.62 o 0 5 1 3983.24 4006.98 205.51 o 1 5 1 908.81 1037.87 59.74 o 2 5 1 1219.02 1273.85 84.72 o 3 5 1 3455.52 3500.89 200.74 o 4 5 1 3740.00 3720.10 213.41 o 5 5 1 3236.46 2965.98 223.50 o 6 5 1 847.63 849.64 64.84 o 7 5 1 71.59 54.89 8.40 o 8 5 1 648.53 601.22 73.37 o 9 5 1 2395.50 2266.56 254.83 o 10 5 1 1539.07 1619.41 188.46 o 11 5 1 645.58 588.06 68.61 o 12 5 1 93.64 130.21 18.20 o -11 6 1 55.46 63.29 10.36 o -10 6 1 2920.35 2735.61 219.59 o -9 6 1 111.19 81.56 9.08 o -8 6 1 1796.02 1667.02 187.90 o -7 6 1 753.36 717.86 61.78 o -6 6 1 1382.09 1292.62 155.70 o -5 6 1 2.26 19.88 6.44 o -4 6 1 5047.94 5301.58 398.47 o -3 6 1 71.30 97.85 8.40 o -2 6 1 3857.15 3863.07 237.08 o -1 6 1 189.48 214.89 17.11 o 0 6 1 1499.19 1580.93 97.41 o 1 6 1 723.19 800.59 64.61 o 2 6 1 12291.03 12887.00 682.96 o 3 6 1 40.22 176.85 55.13 o 4 6 1 844.28 798.58 49.42 o 5 6 1 248.68 267.15 33.60 o 6 6 1 2975.87 3120.26 263.68 o 7 6 1 302.48 346.83 28.86 o 8 6 1 3563.34 3461.17 387.84 o 9 6 1 23.12 25.76 8.40 o 10 6 1 45.04 42.28 8.68 o 11 6 1 115.66 130.49 17.08 o -10 7 1 10.16 2.08 9.94 o -9 7 1 698.21 569.87 47.37 o -8 7 1 1164.11 1155.51 93.76 o -7 7 1 2562.67 2402.38 278.35 o -6 7 1 1078.00 1122.08 126.85 o -5 7 1 167.61 192.04 16.90 o -4 7 1 456.66 424.25 52.65 o -3 7 1 1647.29 1816.39 125.55 o -2 7 1 1773.99 1879.87 129.87 o -1 7 1 3953.12 4159.52 286.76 o 0 7 1 704.14 755.03 45.59 o 1 7 1 5.87 114.63 78.98 o 2 7 1 1376.84 1305.60 110.93 o 3 7 1 2214.93 1982.46 168.01 o 4 7 1 1350.59 1301.58 147.02 o 5 7 1 1745.91 1749.26 139.16 o 6 7 1 185.26 177.02 16.02 o 7 7 1 128.82 151.50 20.16 o 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135.78 o 4 0 2 16081.60 17138.77 1219.55 o 6 0 2 126.44 107.73 8.37 o 8 0 2 5358.36 6321.96 725.56 o 10 0 2 2266.45 2685.77 321.19 o 12 0 2 213.19 239.15 29.40 o -15 1 2 599.77 533.46 63.01 o -14 1 2 0.08 3.08 7.28 o -13 1 2 338.03 356.34 30.29 o -12 1 2 1014.92 1168.39 93.12 o -11 1 2 3604.49 4158.13 351.15 o -10 1 2 2087.94 1926.95 145.44 o -9 1 2 1667.15 1597.44 129.92 o -8 1 2 211.72 232.31 15.97 o -7 1 2 3862.21 3943.67 229.54 o -6 1 2 8897.79 8634.21 388.76 o -5 1 2 17164.30 17475.07 717.57 o -4 1 2 1900.32 1703.97 76.87 o -3 1 2 1455.26 1460.14 60.15 o -2 1 2 7807.39 7696.82 292.48 o -1 1 2 16480.81 15770.26 647.50 o 0 1 2 11616.10 11707.14 588.80 o 1 1 2 12510.48 12197.60 613.21 o 2 1 2 479.31 432.57 22.00 o 3 1 2 638.12 713.83 36.12 o 4 1 2 2555.45 2672.41 134.70 o 5 1 2 6067.81 6398.17 371.75 o 6 1 2 8563.04 9034.45 524.60 o 7 1 2 1416.57 1463.12 97.26 o 8 1 2 72.62 54.05 5.38 o 9 1 2 294.49 313.99 34.86 o 10 1 2 1527.99 1567.79 132.92 o 11 1 2 1731.03 1824.19 144.70 o 12 1 2 1411.07 1424.70 116.78 o 13 1 2 430.37 424.81 50.13 o 14 1 2 26.34 26.32 6.72 o -14 2 2 62.09 44.52 7.84 o -13 2 2 1430.42 1675.98 194.90 o -12 2 2 1.79 9.52 7.00 o -11 2 2 6.75 -0.66 12.04 o -10 2 2 51.60 54.04 5.87 o -9 2 2 5003.22 5421.21 332.43 o -8 2 2 58.96 69.23 5.40 o -7 2 2 4022.58 3679.29 243.99 o -6 2 2 218.20 194.45 14.55 o -5 2 2 4356.68 4387.61 255.26 o -4 2 2 380.90 349.36 14.65 o -3 2 2 10428.62 9899.29 444.68 o -2 2 2 361.25 369.19 15.35 o -1 2 2 1765.78 1664.38 75.05 o 0 2 2 36.19 50.74 11.82 o 1 2 2 3511.95 3432.58 141.06 o 2 2 2 597.23 549.48 27.92 o 3 2 2 14401.58 14097.07 819.24 o 4 2 2 717.42 852.02 43.14 o 5 2 2 3051.30 3037.58 152.92 o 6 2 2 65.82 57.25 4.28 o 7 2 2 3579.61 3950.28 320.55 o 8 2 2 5.76 10.16 3.98 o 9 2 2 5369.91 5958.67 447.36 o 10 2 2 91.98 65.81 8.96 o 11 2 2 214.16 266.03 32.20 o 12 2 2 103.39 87.09 12.88 o 13 2 2 1140.51 1357.59 148.42 o -14 3 2 51.39 43.68 8.40 o -13 3 2 243.66 207.78 26.04 o -12 3 2 947.59 1004.47 117.61 o -11 3 2 1286.08 1332.94 150.66 o -9 3 2 1034.14 984.45 61.02 o -8 3 2 258.76 251.62 17.37 o -7 3 2 1884.53 1847.30 122.69 o -6 3 2 5287.74 5278.42 428.59 o -5 3 2 9575.73 9417.31 670.96 o -4 3 2 1030.07 971.33 49.11 o -3 3 2 308.61 298.48 18.72 o -2 3 2 3198.01 3379.85 152.28 o -1 3 2 18725.57 19473.13 978.91 o 0 3 2 9640.92 10136.10 455.79 o 1 3 2 11774.26 11785.58 529.64 o 2 3 2 1950.07 1918.62 79.01 o 3 3 2 2886.30 2946.12 148.33 o 4 3 2 3750.83 3618.57 181.72 o 5 3 2 10764.15 11546.19 934.88 o 6 3 2 5763.02 6154.18 499.16 o 7 3 2 1068.64 1185.39 78.78 o 8 3 2 623.66 709.27 44.06 o 9 3 2 985.69 880.41 105.57 o 10 3 2 1699.94 1900.84 213.94 o 11 3 2 1912.36 2037.78 236.91 o 12 3 2 1068.48 1121.24 129.09 o 13 3 2 103.44 126.29 17.36 o -13 4 2 2.56 39.48 7.56 o -12 4 2 181.98 151.78 19.60 o -11 4 2 1.96 0.00 7.00 o -10 4 2 676.57 553.34 68.05 o -8 4 2 2810.88 2761.10 294.87 o -7 4 2 5.71 1.49 11.76 o -6 4 2 1043.50 883.33 72.67 o -5 4 2 444.73 449.02 37.42 o -4 4 2 2522.14 2234.65 130.41 o -3 4 2 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