#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/44/2214418.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_2214418_Fobs loop_ _publ_author_name 'Hao, Lu-Jiang' 'Bao, Zhen-Min' 'Yu, Tong-Li' _publ_section_title ; catena-Poly[[(2,2-bipyridine)cobalt(II)]-\m-imidazole-4,5-dicarboxylato] ; _journal_coeditor_code WM2118 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1871 _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 101.801 _cell_angle_gamma 90.000 _cell_length_a 20.5002 _cell_length_b 9.6500 _cell_length_c 14.7623 _exptl_crystal_F_000 1488.00 _reflns_d_resolution_high 0.8088 _[local]_cod_data_source_file wm2118Isup2.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 477.07 _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 26.60 9.63 6.36 o 4 0 0 8566.94 5129.28 104.33 o 5 0 0 296.19 191.76 17.09 o 6 0 0 16849.63 17006.42 318.26 o 8 0 0 124.41 261.37 23.08 o 9 0 0 17.07 -1.45 9.82 o 10 0 0 18358.78 18310.19 356.80 o 11 0 0 3099.38 2696.96 83.06 o 12 0 0 5549.32 5470.99 138.50 o 13 0 0 69.18 59.44 20.18 o 15 0 0 540.88 532.38 41.80 o 16 0 0 10190.26 11037.95 254.10 o 17 0 0 1059.52 1151.09 63.43 o 18 0 0 52.44 50.71 24.17 o 19 0 0 818.05 861.54 59.62 o 20 0 0 4036.03 4000.19 137.59 o 21 0 0 284.66 390.60 47.80 o 22 0 0 634.33 634.71 59.98 o 23 0 0 30.93 52.53 32.17 o 24 0 0 2216.87 2064.80 106.15 o 1 1 0 3131.92 2821.62 32.14 o 4 1 0 48131.69 41036.20 603.84 o 5 1 0 98.20 95.70 7.88 o 6 1 0 6976.20 5355.15 56.74 o 7 1 0 270.30 347.41 21.46 o 8 1 0 11989.85 11712.61 137.51 o 9 1 0 227.03 190.16 55.89 o 10 1 0 596.59 518.69 40.99 o 11 1 0 1196.67 1123.18 35.34 o 12 1 0 622.71 718.82 30.12 o 13 1 0 3333.88 3291.56 134.32 o 14 1 0 204.06 138.75 17.92 o 15 1 0 12.92 -2.68 10.73 o 16 1 0 370.79 363.10 27.55 o 17 1 0 33.21 17.00 14.39 o 18 1 0 826.28 802.69 142.23 o 19 1 0 254.25 246.47 27.25 o 20 1 0 42.89 48.45 18.43 o 21 1 0 9.52 16.23 18.29 o 22 1 0 1262.40 1282.28 115.15 o 23 1 0 195.30 237.30 30.91 o 24 1 0 70.66 72.72 23.01 o 0 2 0 29.47 168.13 9.45 o 1 2 0 457.66 536.49 27.10 o 2 2 0 1357.42 1163.92 17.62 o 3 2 0 153.57 210.04 6.42 o 4 2 0 42268.32 41042.38 615.18 o 5 2 0 195.19 335.94 10.70 o 6 2 0 34231.07 33565.00 537.40 o 7 2 0 38.22 23.38 3.46 o 8 2 0 2762.91 2846.03 45.65 o 9 2 0 9001.94 8541.71 170.67 o 10 2 0 17574.68 17130.87 197.14 o 11 2 0 4828.02 4698.58 71.80 o 12 2 0 6535.00 6329.36 91.36 o 13 2 0 595.69 563.28 36.99 o 14 2 0 7285.54 7006.55 187.58 o 15 2 0 208.01 227.39 35.44 o 16 2 0 5212.58 5356.75 106.84 o 17 2 0 486.70 503.90 32.05 o 18 2 0 83.86 77.41 18.81 o 19 2 0 2029.20 1949.73 62.65 o 20 2 0 1399.86 1362.61 62.98 o 21 2 0 1008.77 990.49 47.10 o 22 2 0 56.97 84.15 21.14 o 23 2 0 246.17 264.11 31.36 o 24 2 0 434.29 422.97 44.80 o 1 3 0 2839.71 2655.76 35.89 o 2 3 0 8105.92 9184.29 101.72 o 3 3 0 797.65 920.12 18.63 o 4 3 0 471.56 624.30 12.72 o 5 3 0 5082.13 4696.40 51.25 o 6 3 0 43299.05 41836.13 378.16 o 7 3 0 2884.97 3131.14 38.83 o 8 3 0 30401.43 31648.99 458.07 o 10 3 0 1278.59 1250.83 44.61 o 11 3 0 0.85 4.25 7.63 o 12 3 0 7820.56 8046.55 109.59 o 13 3 0 250.03 247.91 18.05 o 14 3 0 127.77 175.47 17.15 o 15 3 0 163.20 130.31 28.96 o 16 3 0 9.74 8.53 19.72 o 17 3 0 41.48 53.70 16.94 o 18 3 0 4217.66 4232.73 96.52 o 19 3 0 145.16 129.26 27.26 o 20 3 0 218.07 215.06 26.78 o 21 3 0 189.25 225.50 28.47 o 22 3 0 2051.71 1906.97 67.85 o 23 3 0 526.66 456.22 58.35 o 0 4 0 8.82 13.38 7.18 o 1 4 0 1886.08 2433.24 38.38 o 2 4 0 144.50 140.16 7.73 o 3 4 0 3328.45 3072.64 42.41 o 4 4 0 1141.33 972.20 17.95 o 5 4 0 50343.61 50643.70 456.06 o 6 4 0 2498.25 2304.49 31.85 o 7 4 0 1143.01 1188.19 25.56 o 8 4 0 19.36 40.91 5.55 o 10 4 0 125.43 157.69 13.19 o 11 4 0 7561.65 7887.03 106.35 o 12 4 0 18.31 26.81 9.93 o 13 4 0 994.54 1041.77 35.49 o 14 4 0 56.40 40.03 12.22 o 15 4 0 5191.28 5133.60 85.75 o 16 4 0 11.13 -0.99 12.41 o 17 4 0 671.91 583.94 24.64 o 18 4 0 32.14 46.63 20.67 o 19 4 0 2971.07 2875.28 80.43 o 20 4 0 151.43 181.98 25.67 o 21 4 0 1213.67 1136.37 65.52 o 22 4 0 138.96 222.79 31.63 o 23 4 0 177.13 215.47 29.92 o 1 5 0 9617.61 9806.95 100.04 o 2 5 0 3204.23 3340.87 42.36 o 3 5 0 2931.66 2889.83 55.99 o 4 5 0 206.99 230.46 16.62 o 5 5 0 1779.85 1573.98 26.02 o 6 5 0 4026.20 3972.71 58.40 o 7 5 0 352.87 372.67 13.21 o 8 5 0 2682.48 2685.89 40.09 o 9 5 0 941.93 872.15 25.70 o 10 5 0 402.26 374.46 18.25 o 11 5 0 1713.08 1518.37 77.21 o 12 5 0 1778.23 1873.19 42.86 o 13 5 0 1933.45 1886.03 44.37 o 14 5 0 78.72 100.65 12.55 o 15 5 0 580.88 522.25 22.62 o 16 5 0 3316.50 3281.56 57.77 o 17 5 0 321.43 290.33 23.94 o 18 5 0 2154.72 2250.89 48.92 o 19 5 0 281.04 302.34 21.49 o 20 5 0 161.49 192.45 27.90 o 21 5 0 221.80 253.97 29.53 o 22 5 0 878.68 893.19 79.52 o 0 6 0 297.14 292.00 35.26 o 1 6 0 11506.80 11853.72 120.87 o 2 6 0 164.80 185.80 16.80 o 3 6 0 211.12 238.25 11.51 o 4 6 0 87.35 91.52 8.16 o 5 6 0 10036.57 10766.50 126.81 o 6 6 0 35.61 32.15 6.61 o 7 6 0 122.73 147.93 11.07 o 8 6 0 1188.17 1168.23 26.76 o 9 6 0 6125.44 6522.17 80.80 o 10 6 0 0.97 18.07 7.70 o 11 6 0 1884.18 2040.77 39.54 o 12 6 0 166.89 135.12 13.09 o 13 6 0 36.66 27.81 9.37 o 14 6 0 1105.60 1045.02 36.41 o 15 6 0 5960.39 5975.89 108.14 o 16 6 0 443.99 414.39 28.54 o 17 6 0 405.17 374.98 22.06 o 18 6 0 82.66 136.60 19.18 o 19 6 0 1076.97 1098.59 46.31 o 20 6 0 190.48 235.01 39.63 o 21 6 0 792.28 701.23 64.89 o 1 7 0 5976.96 5959.85 70.90 o 2 7 0 204.38 199.10 11.26 o 3 7 0 15222.14 15966.92 169.53 o 4 7 0 58.72 52.93 7.90 o 5 7 0 2317.63 2185.11 38.40 o 6 7 0 19.18 11.60 7.48 o 7 7 0 8501.05 9087.99 123.76 o 8 7 0 6.31 2.88 9.63 o 9 7 0 1156.82 1220.69 42.28 o 10 7 0 251.08 276.29 20.24 o 11 7 0 1179.22 1228.01 37.93 o 12 7 0 267.07 231.32 26.89 o 13 7 0 10751.27 11341.57 223.83 o 14 7 0 67.17 80.04 16.23 o 15 7 0 2.60 8.52 12.80 o 16 7 0 7.46 23.26 18.94 o 17 7 0 2268.43 2221.07 134.25 o 18 7 0 2.14 -10.18 13.02 o 19 7 0 734.90 615.80 35.16 o 20 7 0 603.71 638.73 56.50 o 0 8 0 282.21 305.72 34.53 o 1 8 0 165.44 182.10 20.83 o 2 8 0 287.91 274.12 23.57 o 3 8 0 149.27 124.73 18.04 o 4 8 0 562.90 573.41 46.35 o 5 8 0 75.50 69.51 13.13 o 6 8 0 2696.35 2698.13 82.97 o 7 8 0 76.43 58.70 16.77 o 8 8 0 247.62 261.85 25.86 o 9 8 0 307.89 288.23 29.35 o 10 8 0 43.84 40.52 15.98 o 11 8 0 27.09 17.98 12.41 o 12 8 0 537.78 549.35 42.00 o 13 8 0 91.33 122.94 18.84 o 14 8 0 40.64 11.96 13.32 o 15 8 0 169.44 150.20 21.01 o 16 8 0 97.37 91.69 19.42 o 17 8 0 6.42 2.34 14.18 o 18 8 0 0.27 4.90 14.37 o 1 9 0 2726.07 2875.47 75.36 o 2 9 0 291.02 295.14 26.40 o 3 9 0 6414.80 6658.26 348.43 o 4 9 0 223.48 181.85 22.36 o 5 9 0 40.54 22.14 14.15 o 6 9 0 299.72 283.95 27.66 o 7 9 0 5075.66 5329.11 116.62 o 8 9 0 427.06 383.46 32.06 o 9 9 0 2415.42 2540.00 139.14 o 10 9 0 35.25 42.72 17.52 o 11 9 0 1384.07 1358.27 56.94 o 12 9 0 8.55 -0.25 16.45 o 13 9 0 2727.17 2690.24 115.78 o 14 9 0 61.94 97.68 24.37 o 15 9 0 0.07 -19.46 21.27 o 16 9 0 310.59 348.46 51.35 o 0 10 0 1343.11 1246.70 70.70 o 1 10 0 592.99 571.37 53.44 o 2 10 0 12.39 22.13 14.79 o 3 10 0 187.36 201.13 30.44 o 4 10 0 1357.54 1348.84 79.25 o 5 10 0 1360.23 1360.14 54.76 o 6 10 0 704.08 725.03 41.22 o 7 10 0 206.63 228.85 56.44 o 8 10 0 58.33 89.65 20.21 o 9 10 0 411.69 304.66 31.69 o 10 10 0 575.77 526.89 39.94 o 11 10 0 827.63 822.47 73.98 o 12 10 0 425.30 516.42 42.26 o 13 10 0 205.28 272.46 35.05 o 1 11 0 80.07 111.12 22.36 o 2 11 0 1122.28 994.96 69.80 o 3 11 0 382.23 363.16 49.98 o 4 11 0 358.77 335.83 40.90 o 5 11 0 160.82 233.45 28.71 o 6 11 0 318.32 261.80 31.49 o 7 11 0 573.31 673.50 44.73 o 8 11 0 1054.14 937.70 73.79 o 9 11 0 485.09 508.34 41.33 o -24 1 1 1129.60 1055.39 53.28 o -23 1 1 12.77 25.78 17.36 o -22 1 1 1736.29 1774.25 106.24 o -21 1 1 1365.22 1424.42 55.84 o -20 1 1 689.49 692.86 39.70 o -19 1 1 75.97 112.88 19.81 o -18 1 1 6482.25 6599.39 133.32 o -17 1 1 43.74 44.96 16.13 o -16 1 1 129.72 116.23 18.57 o -15 1 1 399.87 394.97 18.81 o -14 1 1 13155.51 14019.67 307.24 o -13 1 1 442.46 395.17 17.39 o -12 1 1 8117.31 8173.39 132.70 o -11 1 1 163.46 176.28 7.89 o -9 1 1 2896.99 2666.36 74.43 o -8 1 1 31369.84 32305.02 475.54 o -7 1 1 4.00 22.94 10.55 o -6 1 1 3560.57 3458.31 43.21 o -5 1 1 147.40 73.21 5.64 o -4 1 1 25097.65 25269.04 438.67 o -3 1 1 4627.58 4001.35 55.56 o -1 1 1 127.18 115.02 4.66 o 0 1 1 13675.59 12751.61 135.85 o 1 1 1 4328.60 4091.10 47.29 o 2 1 1 55910.77 49452.26 448.62 o 3 1 1 2963.48 2952.32 37.38 o 4 1 1 28862.60 26036.13 276.93 o 5 1 1 153.80 141.25 6.10 o 6 1 1 4889.80 5680.08 60.27 o 7 1 1 698.64 620.63 15.87 o 8 1 1 31029.50 30153.09 278.78 o 9 1 1 36.98 48.31 7.62 o 10 1 1 1627.49 1621.07 30.34 o 11 1 1 902.39 843.08 21.39 o 12 1 1 13840.94 14707.67 214.82 o 13 1 1 0.21 2.30 10.66 o 14 1 1 3234.06 3127.20 71.52 o 15 1 1 30.67 22.24 19.81 o 16 1 1 5414.68 5443.82 155.31 o 17 1 1 1994.47 2004.19 60.65 o 18 1 1 5183.68 5160.58 109.49 o 19 1 1 61.14 80.66 38.26 o 20 1 1 567.43 584.50 38.55 o 21 1 1 574.77 569.55 39.52 o 22 1 1 3895.16 3931.99 181.40 o 23 1 1 1006.32 1318.11 79.70 o 24 1 1 200.39 152.37 28.91 o -24 2 1 61.64 18.26 32.90 o -23 2 1 208.41 191.66 31.54 o -22 2 1 857.06 762.28 46.08 o -21 2 1 936.81 871.89 74.52 o -20 2 1 2121.69 2149.25 67.35 o -19 2 1 220.09 247.30 43.44 o -18 2 1 1.66 12.44 24.08 o -17 2 1 177.68 230.55 26.81 o -16 2 1 17.66 44.87 10.80 o -15 2 1 1470.13 1456.69 37.67 o -14 2 1 1725.07 1684.59 38.36 o -13 2 1 1552.18 1365.97 33.09 o -12 2 1 1345.52 1393.11 38.71 o -11 2 1 2817.72 2810.41 50.44 o -10 2 1 3683.72 4087.42 79.99 o -9 2 1 555.50 576.03 19.32 o -8 2 1 15430.25 14576.23 165.63 o -7 2 1 1673.07 1335.88 26.75 o -6 2 1 34614.78 32527.55 398.88 o -5 2 1 4565.60 3739.81 41.41 o -4 2 1 42621.25 37093.84 333.94 o -3 2 1 15164.50 13806.22 129.52 o -2 2 1 3948.87 2534.05 38.71 o -1 2 1 712.43 971.40 15.42 o 0 2 1 4399.64 5157.57 83.47 o 1 2 1 13.86 18.16 2.91 o 2 2 1 5315.30 5203.76 85.43 o 3 2 1 23682.72 22683.01 206.54 o 4 2 1 34544.89 34303.25 309.36 o 5 2 1 21797.80 21410.28 197.74 o 6 2 1 17610.90 17889.89 168.37 o 7 2 1 315.27 303.90 9.92 o 8 2 1 5167.25 5013.56 57.23 o 9 2 1 5232.89 5372.40 61.60 o 10 2 1 12184.38 12476.59 126.73 o 11 2 1 1026.27 1013.03 29.46 o 12 2 1 2.43 5.54 9.03 o 13 2 1 58.01 44.71 13.75 o 14 2 1 6483.93 6613.02 282.82 o 15 2 1 551.56 567.17 31.54 o 16 2 1 171.65 203.91 22.72 o 17 2 1 15.68 15.50 14.07 o 18 2 1 50.88 79.84 19.16 o 19 2 1 1849.54 1859.13 62.14 o 20 2 1 5231.42 5440.90 118.82 o 21 2 1 250.81 287.61 31.04 o 22 2 1 8.23 40.80 18.06 o 23 2 1 7.97 -15.87 15.87 o 24 2 1 806.84 834.08 49.42 o -24 3 1 115.87 118.96 25.05 o -23 3 1 1664.93 1707.98 107.60 o -22 3 1 172.96 147.29 25.31 o -21 3 1 345.30 386.09 33.27 o -20 3 1 163.55 180.24 25.92 o -19 3 1 2575.37 2621.86 73.45 o -18 3 1 927.80 821.63 66.71 o -17 3 1 256.74 247.58 18.73 o -16 3 1 707.62 785.77 36.63 o -15 3 1 623.50 514.07 22.88 o -14 3 1 2697.84 2632.44 54.83 o -13 3 1 2013.69 2077.82 38.63 o -12 3 1 5811.24 5884.48 74.23 o -10 3 1 1068.36 977.27 22.93 o -9 3 1 870.13 984.46 30.04 o -8 3 1 2022.96 2055.55 32.25 o -7 3 1 5942.93 6313.14 60.84 o -6 3 1 137.82 165.67 6.76 o -5 3 1 10248.25 10021.29 88.79 o -4 3 1 3741.10 3652.12 42.61 o -3 3 1 4582.43 5606.13 112.18 o -2 3 1 8971.92 8782.59 98.85 o -1 3 1 1239.62 757.00 14.92 o 0 3 1 20.35 17.23 3.42 o 1 3 1 10394.66 10342.53 113.25 o 2 3 1 4347.40 4649.91 66.63 o 3 3 1 5774.38 5921.27 69.47 o 4 3 1 10592.25 10268.34 137.44 o 5 3 1 25129.14 24144.58 237.41 o 6 3 1 2136.88 2208.36 30.06 o 7 3 1 29585.28 29524.31 272.50 o 8 3 1 623.44 660.33 16.58 o 9 3 1 8044.21 8327.06 88.49 o 10 3 1 802.16 673.19 17.98 o 11 3 1 3972.12 4019.11 65.17 o 12 3 1 7213.46 6928.71 98.16 o 13 3 1 6515.52 6516.57 113.16 o 14 3 1 499.82 507.49 24.91 o 15 3 1 536.31 479.84 28.83 o 16 3 1 276.37 227.98 41.99 o 17 3 1 1472.70 1454.42 51.58 o 18 3 1 631.31 588.23 36.07 o 19 3 1 3260.60 3215.34 99.79 o 20 3 1 90.97 50.15 18.24 o 21 3 1 505.82 440.52 35.46 o 22 3 1 267.97 231.97 29.61 o 23 3 1 776.39 755.11 59.07 o -23 4 1 447.90 491.32 77.16 o -22 4 1 705.68 656.00 99.70 o -21 4 1 118.00 150.38 25.10 o -20 4 1 2720.93 2665.42 199.57 o -19 4 1 212.42 227.68 46.26 o -18 4 1 8.94 15.38 10.90 o -17 4 1 29.62 28.99 10.59 o -16 4 1 1734.44 1778.59 44.49 o -15 4 1 3017.42 2945.53 81.93 o -14 4 1 650.94 683.17 23.52 o -13 4 1 234.44 225.54 14.75 o -12 4 1 524.66 624.07 20.87 o -11 4 1 649.83 585.00 19.44 o -10 4 1 8121.07 8165.90 93.12 o -8 4 1 577.88 554.34 19.28 o -7 4 1 3262.58 3263.78 37.68 o -6 4 1 3371.70 3696.77 40.87 o -5 4 1 2931.97 2767.53 32.64 o -4 4 1 1503.36 1503.79 21.31 o -3 4 1 5986.59 6149.41 98.73 o -2 4 1 1978.51 2007.99 31.29 o -1 4 1 1288.73 1105.35 28.05 o 0 4 1 11337.00 11624.83 161.73 o 1 4 1 280.09 268.99 11.26 o 2 4 1 793.08 763.62 33.90 o 3 4 1 19.89 17.15 4.51 o 4 4 1 22688.06 23399.61 217.56 o 5 4 1 1028.94 1001.15 21.61 o 6 4 1 4491.66 4650.34 95.21 o 7 4 1 1574.37 1593.69 26.02 o 8 4 1 3251.34 3251.49 56.14 o 9 4 1 32.27 30.48 8.37 o 10 4 1 11144.81 11445.95 141.37 o 11 4 1 1285.67 1178.61 31.68 o 12 4 1 300.10 299.24 19.64 o 13 4 1 189.29 180.90 23.96 o 14 4 1 5117.65 5115.68 83.72 o 15 4 1 141.42 152.22 17.74 o 16 4 1 2675.80 2715.39 64.28 o 17 4 1 407.59 412.37 28.93 o 18 4 1 1722.05 1755.24 68.25 o 19 4 1 386.69 438.02 48.26 o 20 4 1 2494.39 2660.06 82.52 o 21 4 1 360.17 358.68 45.99 o 22 4 1 0.72 20.61 17.36 o -22 5 1 0.48 41.45 18.81 o -21 5 1 135.32 173.68 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