#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215286.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_2215286_Fobs loop_ _publ_author_name 'Hao, Lu-Jiang' 'Yu, Tong-Li' _publ_section_title ; catena-Poly[[(2,2'-bipyridine)nickel(II)]-\m-imidazole-4,5-dicarboxylato] ; _journal_coeditor_code WM2133 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2374 _journal_volume 63 _journal_year 2007 _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 101.798 _cell_angle_gamma 90.000 _cell_length_a 20.4236 _cell_length_b 9.6712 _cell_length_c 14.7510 _exptl_crystal_F_000 1496.00 _reflns_d_resolution_high 0.8082 _[local]_cod_data_source_file wm2133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 484.82 _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 3 0 0 22.96 10.34 6.83 o 5 0 0 310.95 205.76 18.33 o 6 0 0 18491.40 18248.27 341.50 o 8 0 0 148.39 280.46 24.77 o 9 0 0 22.73 -1.56 10.53 o 10 0 0 20349.30 19647.24 382.85 o 11 0 0 3163.28 2893.90 89.13 o 12 0 0 5920.29 5870.50 148.62 o 13 0 0 68.06 63.78 21.65 o 15 0 0 540.65 571.25 44.86 o 16 0 0 10941.41 11843.97 272.66 o 17 0 0 1120.79 1235.14 68.07 o 18 0 0 55.01 54.41 25.94 o 19 0 0 891.03 924.46 63.97 o 20 0 0 4325.41 4292.29 147.64 o 21 0 0 305.01 419.13 51.29 o 22 0 0 680.72 681.06 64.36 o 23 0 0 49.63 56.36 34.52 o 24 0 0 2294.23 2215.58 113.90 o 1 1 0 3216.76 3027.67 34.48 o 2 1 0 3097.25 3530.33 42.67 o 3 1 0 181.29 143.34 8.09 o 4 1 0 49036.08 44032.76 647.93 o 5 1 0 95.59 102.68 8.46 o 6 1 0 6740.87 5746.19 60.88 o 7 1 0 312.66 372.78 23.03 o 8 1 0 12602.66 12567.89 147.55 o 9 1 0 214.38 204.04 59.97 o 10 1 0 598.31 556.57 43.98 o 11 1 0 1242.99 1205.20 37.92 o 12 1 0 690.38 771.31 32.32 o 13 1 0 3557.64 3531.91 144.13 o 14 1 0 201.36 148.88 19.23 o 15 1 0 16.40 -2.88 11.51 o 16 1 0 415.91 389.61 29.56 o 17 1 0 29.69 18.24 15.44 o 18 1 0 930.74 861.30 152.61 o 19 1 0 278.58 264.47 29.24 o 20 1 0 45.17 51.99 19.78 o 21 1 0 12.34 17.41 19.62 o 22 1 0 1335.79 1375.91 123.55 o 23 1 0 207.16 254.62 33.17 o 24 1 0 70.54 78.04 24.68 o 1 2 0 553.17 575.67 29.08 o 2 2 0 1470.64 1248.91 18.91 o 3 2 0 174.12 225.38 6.89 o 4 2 0 43918.91 44039.39 660.10 o 5 2 0 254.00 360.47 11.49 o 6 2 0 35993.73 36015.99 576.64 o 7 2 0 34.78 25.08 3.72 o 8 2 0 3005.70 3053.85 48.99 o 9 2 0 9345.95 9165.44 183.14 o 10 2 0 18857.33 18381.81 211.54 o 11 2 0 5047.77 5041.69 77.04 o 12 2 0 6987.45 6791.54 98.04 o 13 2 0 639.49 604.41 39.69 o 14 2 0 7735.48 7518.18 201.27 o 15 2 0 233.05 244.00 38.03 o 16 2 0 5583.82 5747.92 114.64 o 17 2 0 530.60 540.70 34.39 o 18 2 0 91.77 83.07 20.19 o 19 2 0 2160.59 2092.11 67.23 o 20 2 0 1472.21 1462.11 67.58 o 21 2 0 1109.66 1062.82 50.54 o 22 2 0 55.45 90.29 22.68 o 23 2 0 260.64 283.40 33.65 o 24 2 0 443.27 453.86 48.08 o 1 3 0 3023.26 2849.69 38.51 o 2 3 0 9118.38 9854.95 109.15 o 3 3 0 925.81 987.31 19.99 o 4 3 0 621.46 669.89 13.65 o 5 3 0 5148.71 5039.34 54.99 o 6 3 0 44778.65 44891.10 405.78 o 7 3 0 3079.31 3359.79 41.66 o 8 3 0 32320.57 33960.08 491.52 o 9 3 0 696.87 704.45 22.67 o 10 3 0 1308.90 1342.17 47.87 o 11 3 0 0.64 4.56 8.19 o 12 3 0 8558.79 8634.13 117.59 o 13 3 0 270.61 266.01 19.36 o 14 3 0 161.27 188.29 18.41 o 15 3 0 176.48 139.83 31.07 o 16 3 0 13.08 9.15 21.16 o 17 3 0 50.61 57.63 18.18 o 18 3 0 4481.39 4541.81 103.56 o 19 3 0 153.74 138.70 29.25 o 20 3 0 236.88 230.76 28.74 o 21 3 0 223.27 241.97 30.55 o 22 3 0 2192.39 2046.22 72.81 o 23 3 0 560.67 489.54 62.61 o 0 4 0 8.97 14.35 7.70 o 1 4 0 2294.68 2610.92 41.18 o 2 4 0 153.46 150.39 8.29 o 3 4 0 3519.50 3297.01 45.51 o 4 4 0 1184.98 1043.19 19.26 o 5 4 0 53257.36 54341.82 489.36 o 6 4 0 2557.60 2472.77 34.18 o 7 4 0 1289.42 1274.96 27.43 o 8 4 0 21.19 43.90 5.96 o 9 4 0 1322.99 1161.25 68.17 o 10 4 0 132.95 169.20 14.16 o 11 4 0 8177.25 8462.96 114.11 o 12 4 0 17.25 28.76 10.65 o 13 4 0 1086.34 1117.85 38.08 o 14 4 0 61.76 42.96 13.11 o 15 4 0 5594.68 5508.46 92.02 o 16 4 0 13.10 -1.06 13.32 o 17 4 0 717.84 626.58 26.44 o 18 4 0 38.17 50.04 22.18 o 19 4 0 3214.97 3085.24 86.30 o 20 4 0 167.62 195.27 27.54 o 21 4 0 1252.45 1219.35 70.31 o 22 4 0 172.02 239.06 33.94 o 23 4 0 179.13 231.20 32.10 o 1 5 0 9973.49 10523.08 107.34 o 2 5 0 3481.45 3584.82 45.45 o 3 5 0 3183.33 3100.86 60.08 o 4 5 0 242.69 247.29 17.83 o 5 5 0 1795.57 1688.92 27.92 o 6 5 0 4320.76 4262.81 62.66 o 7 5 0 379.83 399.88 14.17 o 8 5 0 2920.36 2882.02 43.01 o 9 5 0 1035.76 935.84 27.58 o 10 5 0 414.95 401.80 19.58 o 11 5 0 1843.22 1629.24 82.85 o 12 5 0 1926.92 2009.98 45.99 o 13 5 0 2061.19 2023.76 47.61 o 14 5 0 80.47 108.00 13.46 o 15 5 0 624.95 560.38 24.27 o 16 5 0 3600.37 3521.19 61.99 o 17 5 0 330.47 311.53 25.69 o 18 5 0 2380.01 2415.25 52.49 o 19 5 0 308.56 324.42 23.06 o 20 5 0 180.51 206.50 29.94 o 21 5 0 241.81 272.52 31.69 o 22 5 0 907.47 958.41 85.33 o 0 6 0 324.31 313.32 37.84 o 1 6 0 12392.74 12719.31 129.70 o 2 6 0 171.18 199.37 18.03 o 3 6 0 231.23 255.65 12.35 o 4 6 0 84.73 98.20 8.76 o 5 6 0 11019.77 11552.70 136.07 o 6 6 0 44.81 34.50 7.10 o 7 6 0 147.21 158.74 11.88 o 8 6 0 1262.24 1253.53 28.71 o 9 6 0 6647.46 6998.44 86.70 o 10 6 0 1.37 19.39 8.26 o 11 6 0 2064.83 2189.80 42.43 o 12 6 0 176.86 144.98 14.05 o 13 6 0 40.48 29.84 10.05 o 14 6 0 1191.37 1121.33 39.07 o 15 6 0 6514.90 6412.27 116.04 o 16 6 0 461.31 444.65 30.63 o 17 6 0 435.33 402.36 23.67 o 18 6 0 104.02 146.57 20.58 o 19 6 0 1098.34 1178.81 49.69 o 20 6 0 211.07 252.17 42.52 o 21 6 0 772.71 752.44 69.63 o 1 7 0 6520.94 6395.05 76.08 o 2 7 0 221.55 213.64 12.08 o 3 7 0 16424.91 17132.86 181.91 o 4 7 0 58.15 56.80 8.48 o 5 7 0 2422.22 2344.67 41.20 o 6 7 0 18.86 12.45 8.02 o 7 7 0 9376.00 9751.62 132.80 o 8 7 0 7.00 3.09 10.33 o 9 7 0 1266.23 1309.83 45.37 o 10 7 0 262.19 296.46 21.72 o 11 7 0 1270.36 1317.69 40.70 o 12 7 0 283.77 248.21 28.85 o 13 7 0 11615.77 12169.76 240.17 o 14 7 0 77.77 85.89 17.42 o 15 7 0 4.33 9.14 13.73 o 16 7 0 9.51 24.95 20.32 o 17 7 0 2392.11 2383.25 144.06 o 18 7 0 1.77 -10.93 13.97 o 19 7 0 746.57 660.76 37.72 o 20 7 0 655.29 685.37 60.63 o 0 8 0 275.88 328.05 37.06 o 1 8 0 188.28 195.40 22.35 o 2 8 0 296.53 294.13 25.30 o 3 8 0 162.74 133.83 19.36 o 4 8 0 563.48 615.28 49.73 o 5 8 0 78.15 74.58 14.09 o 6 8 0 2936.67 2895.15 89.03 o 7 8 0 77.54 62.98 17.99 o 8 8 0 265.37 280.97 27.75 o 9 8 0 335.07 309.27 31.50 o 10 8 0 47.34 43.48 17.15 o 11 8 0 32.96 19.30 13.31 o 12 8 0 583.21 589.47 45.07 o 13 8 0 93.75 131.92 20.21 o 14 8 0 41.56 12.83 14.29 o 15 8 0 177.41 161.17 22.55 o 16 8 0 103.05 98.38 20.83 o 17 8 0 6.96 2.51 15.22 o 18 8 0 0.53 5.25 15.42 o 1 9 0 2942.17 3085.44 80.86 o 2 9 0 305.66 316.70 28.33 o 3 9 0 6977.39 7144.46 373.88 o 4 9 0 237.23 195.13 23.99 o 5 9 0 39.98 23.76 15.18 o 6 9 0 324.19 304.68 29.68 o 7 9 0 5506.22 5718.25 125.13 o 8 9 0 470.91 411.47 34.40 o 9 9 0 2588.39 2725.48 149.30 o 10 9 0 40.53 45.83 18.80 o 11 9 0 1482.22 1457.45 61.10 o 12 9 0 13.90 -0.27 17.65 o 13 9 0 2940.07 2886.68 124.24 o 14 9 0 72.82 104.81 26.15 o 15 9 0 0.15 -20.88 22.82 o 16 9 0 341.65 373.90 55.10 o 0 10 0 1469.06 1337.73 75.87 o 1 10 0 643.56 613.09 57.34 o 2 10 0 14.98 23.75 15.87 o 3 10 0 196.23 215.82 32.67 o 4 10 0 1449.05 1447.34 85.03 o 5 10 0 1467.08 1459.46 58.75 o 6 10 0 758.03 777.97 44.23 o 7 10 0 211.98 245.56 60.56 o 8 10 0 65.70 96.20 21.68 o 9 10 0 429.33 326.90 34.01 o 10 10 0 610.73 565.36 42.86 o 11 10 0 863.10 882.52 79.38 o 12 10 0 459.10 554.13 45.34 o 13 10 0 233.63 292.35 37.61 o 1 11 0 85.17 119.24 24.00 o 2 11 0 1190.15 1067.61 74.89 o 3 11 0 405.82 389.68 53.63 o 4 11 0 384.76 360.35 43.88 o 5 11 0 176.05 250.50 30.80 o 6 11 0 316.37 280.92 33.79 o 7 11 0 619.99 722.68 48.00 o 8 11 0 1073.49 1006.18 79.18 o 9 11 0 519.41 545.46 44.35 o -24 1 1 1163.64 1132.46 57.17 o -23 1 1 10.95 27.66 18.63 o -22 1 1 1811.70 1903.81 114.00 o -21 1 1 1468.04 1528.43 59.92 o -20 1 1 728.24 743.45 42.60 o -19 1 1 74.13 121.12 21.26 o -18 1 1 6936.21 7081.29 143.06 o -17 1 1 48.26 48.24 17.31 o -16 1 1 144.92 124.72 19.92 o -15 1 1 437.50 423.81 20.18 o -14 1 1 14257.93 15043.42 329.68 o -13 1 1 453.23 424.03 18.66 o -12 1 1 8897.47 8770.23 142.39 o -11 1 1 183.43 189.15 8.46 o -10 1 1 75.76 82.87 6.49 o -9 1 1 2944.35 2861.06 79.87 o -8 1 1 33651.19 34664.01 510.26 o -7 1 1 7.16 24.62 11.32 o -6 1 1 3800.14 3710.85 46.36 o -5 1 1 145.30 78.56 6.05 o -4 1 1 26952.38 27114.25 470.71 o -3 1 1 4544.77 4293.54 59.62 o -2 1 1 88911.73 69494.30 3024.73 o -1 1 1 106.53 123.42 5.00 o 0 1 1 14237.24 13682.76 145.76 o 1 1 1 4362.25 4389.84 50.74 o 2 1 1 59476.45 53063.38 481.38 o 3 1 1 3084.06 3167.91 40.11 o 4 1 1 29671.77 27937.35 297.16 o 5 1 1 163.24 151.57 6.55 o 6 1 1 5713.62 6094.85 64.67 o 7 1 1 724.32 665.95 17.03 o 8 1 1 33292.51 32354.94 299.14 o 9 1 1 47.58 51.84 8.18 o 10 1 1 1725.38 1739.45 32.56 o 11 1 1 950.45 904.65 22.95 o 12 1 1 15207.33 15781.66 230.51 o 13 1 1 0.34 2.47 11.44 o 14 1 1 3494.91 3355.56 76.75 o 15 1 1 33.28 23.86 21.26 o 16 1 1 5823.68 5841.34 166.66 o 17 1 1 2132.85 2150.54 65.08 o 18 1 1 5560.54 5537.42 117.48 o 19 1 1 72.95 86.55 41.05 o 20 1 1 629.65 627.19 41.36 o 21 1 1 618.62 611.14 42.41 o 22 1 1 4151.62 4219.12 194.64 o 23 1 1 1126.20 1414.37 85.52 o 24 1 1 199.41 163.50 31.02 o -24 2 1 62.29 19.59 35.30 o -23 2 1 216.88 205.65 33.84 o -22 2 1 909.87 817.94 49.44 o -21 2 1 1006.94 935.55 79.96 o -20 2 1 2269.97 2306.19 72.26 o -19 2 1 238.35 265.36 46.61 o -18 2 1 1.41 13.34 25.84 o -17 2 1 197.37 247.39 28.77 o -16 2 1 25.55 48.15 11.59 o -15 2 1 1577.05 1563.06 40.42 o -14 2 1 1842.23 1807.61 41.16 o -13 2 1 1632.58 1465.72 35.51 o -12 2 1 1479.42 1494.84 41.54 o -11 2 1 3055.26 3015.63 54.12 o -10 2 1 4162.47 4385.90 85.83 o -9 2 1 594.07 618.09 20.73 o -8 2 1 15810.01 15640.62 177.72 o -7 2 1 1554.08 1433.43 28.71 o -6 2 1 36355.17 34902.79 428.00 o -5 2 1 4382.14 4012.90 44.44 o -4 2 1 43908.31 39802.52 358.32 o -3 2 1 15420.89 14814.38 138.98 o -1 2 1 850.51 1042.33 16.55 o 0 2 1 5037.24 5534.19 89.57 o 1 2 1 21.93 19.49 3.12 o 2 2 1 5365.00 5583.75 91.67 o 3 2 1 24332.42 24339.38 221.62 o 4 2 1 36542.76 36808.16 331.95 o 5 2 1 22612.24 22973.71 212.18 o 6 2 1 18522.66 19196.25 180.67 o 7 2 1 322.74 326.09 10.64 o 8 2 1 5497.73 5379.67 61.40 o 9 2 1 5600.18 5764.70 66.09 o 10 2 1 13116.90 13387.66 135.98 o 11 2 1 1115.63 1087.01 31.61 o 12 2 1 2.14 5.94 9.69 o 13 2 1 69.95 47.97 14.75 o 14 2 1 7015.24 7095.92 303.47 o 15 2 1 608.40 608.58 33.84 o 16 2 1 198.28 218.80 24.37 o 17 2 1 17.50 16.63 15.10 o 18 2 1 53.01 85.67 20.56 o 19 2 1 2014.98 1994.89 66.68 o 20 2 1 5634.18 5838.21 127.49 o 21 2 1 266.62 308.61 33.30 o 22 2 1 6.95 43.78 19.38 o 23 2 1 9.54 -17.03 17.03 o 24 2 1 834.72 894.98 53.03 o -24 3 1 119.48 127.65 26.88 o -23 3 1 1750.04 1832.70 115.46 o -22 3 1 181.49 158.04 27.16 o -21 3 1 365.64 414.28 35.70 o -20 3 1 187.44 193.41 27.81 o -19 3 1 2781.61 2813.31 78.81 o -18 3 1 987.80 881.62 71.58 o -17 3 1 274.79 265.66 20.10 o -16 3 1 761.75 843.15 39.31 o -15 3 1 647.05 551.61 24.55 o -14 3 1 2852.04 2824.66 58.83 o -13 3 1 2215.50 2229.55 41.45 o -12 3 1 6148.29 6314.17 79.66 o -11 3 1 754.91 604.73 21.65 o -10 3 1 1086.76 1048.64 24.61 o -9 3 1 1006.84 1056.35 32.23 o -8 3 1 2209.01 2205.65 34.61 o -7 3 1 6432.22 6774.14 65.28 o -6 3 1 165.88 177.77 7.26 o -5 3 1 10593.66 10753.06 95.27 o -4 3 1 3951.94 3918.81 45.72 o -3 3 1 5218.33 6015.50 120.37 o -2 3 1 9421.94 9423.92 106.07 o 0 3 1 24.95 18.49 3.67 o 1 3 1 11104.87 11097.77 121.52 o 2 3 1 4719.92 4989.46 71.50 o 3 3 1 6356.79 6353.65 74.54 o 4 3 1 11016.32 11018.16 147.48 o 5 3 1 25800.11 25907.68 254.74 o 6 3 1 2321.10 2369.62 32.25 o 7 3 1 31212.99 31680.25 292.39 o 8 3 1 704.90 708.54 17.79 o 9 3 1 8436.88 8935.12 94.95 o 10 3 1 848.81 722.35 19.30 o 11 3 1 4314.99 4312.59 69.93 o 12 3 1 7679.24 7434.66 105.33 o 13 3 1 7005.63 6992.43 121.43 o 14 3 1 552.86 544.54 26.73 o 15 3 1 585.34 514.88 30.94 o 16 3 1 292.04 244.63 45.05 o 17 3 1 1590.43 1560.63 55.35 o 18 3 1 697.06 631.18 38.70 o 19 3 1 3555.13 3450.14 107.07 o 20 3 1 97.14 53.81 19.58 o 21 3 1 520.60 472.69 38.04 o 22 3 1 285.41 248.91 31.77 o 23 3 1 841.67 810.25 63.39 o -23 4 1 503.17 527.20 82.79 o -22 4 1 737.92 703.90 106.98 o -21 4 1 130.05 161.36 26.93 o -20 4 1 2920.98 2860.05 214.15 o -19 4 1 216.50 244.31 49.64 o -18 4 1 9.00 16.51 11.69 o -17 4 1 32.29 31.11 11.37 o -16 4 1 1870.07 1908.47 47.74 o -15 4 1 3188.72 3160.61 87.91 o -14 4 1 730.78 733.06 25.24 o -13 4 1 244.33 242.01 15.83 o -12 4 1 593.06 669.64 22.40 o -11 4 1 700.65 627.72 20.85 o -10 4 1 8699.08 8762.19 99.91 o -9 4 1 159.76 202.63 12.14 o -8 4 1 580.41 594.82 20.69 o -7 4 1 3414.63 3502.10 40.43 o -6 4 1 3884.42 3966.72 43.86 o -5 4 1 3072.59 2969.62 35.03 o -4 4 1 1696.58 1613.60 22.86 o -3 4 1 6252.88 6598.45 105.94 o -2 4 1 2207.92 2154.61 33.57 o -1 4 1 1283.20 1186.07 30.09 o 0 4 1 12253.45 12473.70 173.54 o 1 4 1 290.04 288.63 12.09 o 2 4 1 830.24 819.38 36.37 o 3 4 1 22.07 18.40 4.84 o 4 4 1 24226.92 25108.30 233.45 o 5 4 1 1055.89 1074.25 23.19 o 6 4 1 4915.03 4989.92 102.16 o 7 4 1 1613.21 1710.06 27.92 o 8 4 1 3501.92 3488.92 60.24 o 9 4 1 40.85 32.70 8.98 o 10 4 1 11886.32 12281.75 151.69 o 11 4 1 1324.95 1264.67 33.99 o 12 4 1 309.86 321.09 21.07 o 13 4 1 195.78 194.11 25.71 o 14 4 1 5677.15 5489.24 89.83 o 15 4 1 148.57 163.34 19.04 o 16 4 1 2867.65 2913.68 68.97 o 17 4 1 440.93 442.48 31.04 o 18 4 1 1862.78 1883.41 73.23 o 19 4 1 436.46 470.01 51.78 o 20 4 1 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