#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213923.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_2213923_Fobs loop_ _publ_author_name 'Zhang, Yong-Mei' 'Xin, Guang' 'Dong-Yan Hou' 'Li, Tie-Chun' _publ_section_title ; catena-Poly[[[bis(2-methyl-1H-imidazole)cobalt(II)]-\m-cyclohexane-1,4-dicarboxylato] monohydrate] ; _journal_coeditor_code OM2125 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1735 _journal_page_last m1736 _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 116.817 _cell_angle_gamma 90.000 _cell_length_a 13.3002 _cell_length_b 11.0747 _cell_length_c 14.3340 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.7708 _[local]_cod_data_source_file om2125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 179.87 _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 2 0 0 32352.45 34923.70 823.36 o 3 0 0 7091.93 7102.86 118.81 o 4 0 0 18299.08 18678.36 386.33 o 5 0 0 412.51 464.50 14.49 o 6 0 0 23263.10 23208.91 540.67 o 7 0 0 2108.36 2013.20 68.83 o 8 0 0 10092.23 9748.87 281.88 o 9 0 0 174.59 221.83 21.23 o 10 0 0 364.48 358.14 28.93 o 11 0 0 57.48 66.38 23.90 o 12 0 0 2182.98 2000.00 124.84 o 13 0 0 40.61 49.51 19.24 o 14 0 0 113.08 216.06 60.28 o 15 0 0 13.97 5.04 17.12 o 2 1 0 115.75 109.80 3.60 o 3 1 0 4927.81 4802.40 55.07 o 4 1 0 1.80 -3.79 5.51 o 5 1 0 4403.62 4423.39 54.09 o 6 1 0 573.80 556.51 18.59 o 7 1 0 2892.16 2762.48 38.43 o 8 1 0 165.40 151.75 14.93 o 9 1 0 4113.07 4011.84 61.23 o 10 1 0 274.68 291.17 13.03 o 11 1 0 836.14 837.38 29.41 o 12 1 0 14.48 12.42 9.31 o 13 1 0 735.73 705.84 27.18 o 14 1 0 3.31 20.13 14.82 o 15 1 0 146.59 141.91 23.08 o 0 2 0 25627.85 27793.97 608.00 o 1 2 0 231.41 249.59 4.50 o 2 2 0 2415.25 2617.97 27.10 o 3 2 0 0.80 1.52 3.01 o 4 2 0 418.88 466.94 11.47 o 5 2 0 594.07 632.91 11.68 o 6 2 0 2216.98 2244.92 30.18 o 7 2 0 80.64 96.70 6.99 o 8 2 0 665.82 651.77 21.14 o 9 2 0 546.79 532.23 21.51 o 10 2 0 307.07 279.49 22.27 o 11 2 0 20.21 28.72 12.48 o 12 2 0 203.77 221.81 14.38 o 13 2 0 50.37 52.66 12.64 o 14 2 0 87.18 83.92 15.81 o 15 2 0 13.09 11.41 14.99 o 1 3 0 120.65 109.25 4.57 o 2 3 0 2353.80 2306.50 23.22 o 3 3 0 658.10 615.70 9.50 o 4 3 0 1900.56 1880.93 23.12 o 5 3 0 1745.21 1792.20 38.69 o 6 3 0 2.85 15.98 7.85 o 7 3 0 2067.89 2048.49 32.43 o 8 3 0 7.08 6.32 6.21 o 9 3 0 359.43 393.77 15.56 o 10 3 0 118.44 153.62 17.28 o 11 3 0 206.56 245.79 19.23 o 12 3 0 59.45 61.24 13.68 o 13 3 0 275.20 279.42 16.06 o 14 3 0 0.39 16.26 13.56 o 15 3 0 121.45 122.86 21.00 o 0 4 0 10963.58 11326.21 213.46 o 1 4 0 70.13 107.01 10.04 o 2 4 0 5041.30 4929.24 57.66 o 3 4 0 845.99 904.58 12.12 o 4 4 0 490.42 437.99 16.44 o 5 4 0 60.71 82.29 5.67 o 6 4 0 5263.31 5216.33 79.88 o 7 4 0 363.84 439.93 22.41 o 8 4 0 884.68 863.99 18.99 o 9 4 0 1.86 -6.90 6.90 o 10 4 0 97.79 123.60 11.47 o 11 4 0 4.56 9.22 9.07 o 12 4 0 125.96 157.58 16.72 o 13 4 0 86.13 81.69 18.81 o 14 4 0 104.43 98.08 14.02 o 2 5 0 555.80 562.73 9.23 o 3 5 0 1543.76 1685.36 21.94 o 4 5 0 369.45 389.52 8.07 o 5 5 0 0.16 -0.50 3.50 o 6 5 0 316.53 349.50 9.67 o 7 5 0 427.89 418.42 20.83 o 8 5 0 26.81 24.24 16.99 o 9 5 0 133.85 140.75 12.41 o 10 5 0 191.21 188.57 12.26 o 11 5 0 184.67 211.40 19.23 o 12 5 0 0.12 -9.41 9.43 o 13 5 0 4.39 6.46 12.48 o 14 5 0 6.98 4.73 11.21 o 0 6 0 3368.62 3511.78 70.83 o 1 6 0 310.61 371.40 8.93 o 2 6 0 776.46 758.51 10.83 o 3 6 0 148.46 141.19 13.69 o 4 6 0 1580.83 1620.60 30.69 o 5 6 0 327.08 309.87 23.86 o 6 6 0 268.28 243.81 8.82 o 7 6 0 26.83 15.62 7.11 o 8 6 0 1.58 10.02 13.08 o 9 6 0 67.47 64.62 12.45 o 10 6 0 19.67 17.07 11.17 o 11 6 0 60.87 75.98 15.89 o 12 6 0 11.12 1.51 9.99 o 13 6 0 21.42 22.38 17.24 o 1 7 0 756.10 698.91 19.27 o 2 7 0 380.43 353.63 14.86 o 3 7 0 1139.31 1161.97 17.98 o 4 7 0 2.00 11.41 5.15 o 5 7 0 339.52 319.52 12.89 o 6 7 0 34.55 39.97 7.85 o 7 7 0 62.11 45.01 15.31 o 8 7 0 146.11 176.54 26.58 o 9 7 0 319.36 314.14 15.68 o 10 7 0 2.16 -8.55 8.55 o 11 7 0 1.93 27.03 10.64 o 12 7 0 0.05 3.32 12.09 o 13 7 0 6.87 6.27 14.04 o 0 8 0 1583.68 1650.66 41.66 o 1 8 0 83.71 82.32 10.78 o 2 8 0 1645.67 1576.50 25.15 o 3 8 0 105.01 104.37 16.43 o 4 8 0 662.67 699.04 15.98 o 5 8 0 1.13 -4.51 6.79 o 6 8 0 2000.21 1978.65 34.93 o 7 8 0 0.05 24.57 7.37 o 8 8 0 174.12 239.86 21.68 o 9 8 0 38.54 22.91 12.60 o 10 8 0 432.28 458.04 25.38 o 11 8 0 43.98 37.50 10.77 o 12 8 0 97.01 96.53 12.47 o 1 9 0 1966.18 1918.27 33.63 o 2 9 0 486.08 498.47 13.05 o 3 9 0 2642.93 2564.97 45.11 o 4 9 0 302.20 330.30 15.95 o 5 9 0 801.03 803.55 20.23 o 6 9 0 40.88 39.80 9.39 o 7 9 0 882.34 934.23 21.87 o 8 9 0 75.05 73.30 18.51 o 9 9 0 604.75 572.44 28.25 o 10 9 0 7.46 40.12 17.52 o 11 9 0 81.81 106.61 21.27 o 12 9 0 20.34 21.38 37.05 o 0 10 0 15.17 30.07 14.68 o 1 10 0 0.19 2.65 6.72 o 2 10 0 734.06 737.57 28.84 o 3 10 0 24.59 12.64 8.61 o 4 10 0 60.16 54.78 10.77 o 5 10 0 113.37 89.62 11.92 o 6 10 0 518.92 526.08 18.70 o 7 10 0 140.30 119.52 12.28 o 8 10 0 214.68 255.40 28.68 o 9 10 0 89.46 98.47 16.67 o 10 10 0 363.08 443.24 28.49 o 11 10 0 0.25 -2.61 29.83 o 1 11 0 496.14 517.37 17.10 o 2 11 0 244.30 252.75 16.66 o 3 11 0 243.11 242.83 19.09 o 4 11 0 4.31 6.79 11.93 o 5 11 0 134.30 175.01 16.49 o 6 11 0 1.27 -5.49 10.35 o 7 11 0 299.64 292.58 15.64 o 8 11 0 26.24 13.45 13.03 o 9 11 0 89.17 89.67 19.60 o 0 12 0 152.58 146.74 38.76 o 1 12 0 16.53 20.58 9.65 o 2 12 0 257.36 311.38 20.32 o 3 12 0 35.98 21.91 9.19 o 4 12 0 312.89 347.85 15.34 o 5 12 0 0.88 -2.24 7.68 o 6 12 0 387.20 426.04 46.76 o 7 12 0 27.93 36.01 16.34 o 8 12 0 293.94 288.63 24.25 o 1 13 0 419.34 442.76 20.79 o 2 13 0 8.39 15.88 9.32 o 3 13 0 230.67 269.03 19.94 o 4 13 0 0.31 -9.58 11.21 o 5 13 0 300.88 324.43 34.11 o 6 13 0 0.20 6.51 15.36 o 0 14 0 3.96 7.81 13.62 o 1 14 0 4.03 -1.09 9.27 o 2 14 0 7.84 -2.22 13.59 o 3 14 0 2.21 -3.31 13.34 o -15 1 1 30.11 33.99 13.85 o -14 1 1 47.55 41.58 13.71 o -13 1 1 51.44 35.12 14.11 o -12 1 1 106.50 105.07 30.61 o -11 1 1 5.86 -6.78 9.87 o -10 1 1 10.60 -0.85 8.12 o -9 1 1 1058.80 1069.15 20.74 o -8 1 1 26.39 31.17 12.93 o -7 1 1 2300.51 2375.43 38.13 o -6 1 1 912.64 897.36 22.57 o -5 1 1 5249.93 5442.78 77.80 o -4 1 1 3885.31 3778.30 71.82 o -3 1 1 3309.42 3350.94 57.23 o -2 1 1 699.20 651.97 10.28 o 1 1 1 5157.89 5302.80 55.42 o 2 1 1 225.06 260.88 4.77 o 3 1 1 12952.68 13373.41 164.32 o 4 1 1 42.74 54.11 11.71 o 5 1 1 2278.71 2387.47 35.46 o 6 1 1 358.86 435.03 27.93 o 7 1 1 1802.27 1736.43 42.09 o 8 1 1 28.95 25.98 8.26 o 9 1 1 100.45 126.98 10.44 o 10 1 1 6.93 4.55 6.32 o 11 1 1 344.51 300.88 16.51 o 12 1 1 3.31 18.67 12.51 o 13 1 1 89.07 103.39 15.34 o 14 1 1 0.29 -12.26 12.26 o -15 2 1 36.93 51.44 14.72 o -14 2 1 86.24 93.83 20.12 o -13 2 1 226.95 255.15 21.44 o -12 2 1 127.34 129.75 20.09 o -11 2 1 22.40 22.51 8.62 o -10 2 1 208.70 250.82 18.51 o -9 2 1 160.53 191.30 15.00 o -8 2 1 752.20 788.62 18.06 o -7 2 1 471.44 486.29 11.15 o -6 2 1 1989.62 1930.64 24.95 o -5 2 1 125.95 134.82 6.98 o -4 2 1 1048.85 976.25 17.96 o -3 2 1 6.20 13.05 3.89 o -2 2 1 87.08 88.61 3.87 o -1 2 1 721.01 696.09 9.53 o 0 2 1 1416.92 1464.51 13.67 o 1 2 1 8065.82 8119.75 83.80 o 2 2 1 2754.29 2716.57 29.13 o 3 2 1 922.85 960.84 12.61 o 4 2 1 1412.92 1351.56 18.58 o 5 2 1 1295.60 1385.10 18.54 o 6 2 1 1374.05 1380.35 24.07 o 7 2 1 3.07 3.66 4.75 o 8 2 1 1093.42 1063.49 21.46 o 9 2 1 52.64 55.08 8.81 o 10 2 1 398.54 372.52 15.85 o 11 2 1 20.35 14.66 8.82 o 12 2 1 152.79 212.03 26.82 o 13 2 1 14.89 14.23 16.00 o 14 2 1 161.26 169.95 24.95 o -15 3 1 32.55 42.10 16.05 o -14 3 1 64.95 63.31 19.51 o -13 3 1 201.63 240.65 16.35 o -12 3 1 104.59 101.96 14.17 o -11 3 1 10.48 5.76 7.72 o -10 3 1 65.61 99.01 24.02 o -9 3 1 474.14 489.21 15.52 o -8 3 1 125.91 130.15 12.05 o -7 3 1 1406.42 1333.23 25.43 o -6 3 1 130.26 208.19 20.86 o -5 3 1 910.16 860.06 17.11 o -4 3 1 874.92 807.22 17.21 o -3 3 1 93.25 87.88 3.87 o -2 3 1 1559.39 1542.13 16.62 o -1 3 1 6655.21 6571.40 75.12 o 0 3 1 118.67 87.16 4.89 o 1 3 1 773.26 935.81 10.28 o 2 3 1 1345.43 1341.54 13.73 o 3 3 1 950.74 1131.72 18.64 o 4 3 1 832.26 892.69 14.83 o 5 3 1 629.94 549.43 10.80 o 6 3 1 424.25 414.41 13.77 o 7 3 1 1661.50 1770.26 28.20 o 8 3 1 24.92 28.22 8.32 o 9 3 1 3.80 7.30 7.09 o 10 3 1 62.61 70.77 10.08 o 11 3 1 600.17 601.52 27.44 o 12 3 1 13.78 0.94 7.97 o 13 3 1 13.23 15.04 11.33 o 14 3 1 35.42 42.76 15.02 o -15 4 1 57.80 52.08 19.23 o -14 4 1 132.24 117.18 19.72 o -13 4 1 309.02 336.27 45.62 o -12 4 1 851.63 840.08 24.37 o -11 4 1 5.80 2.14 7.41 o -10 4 1 648.92 659.10 18.10 o -9 4 1 1260.54 1243.62 27.20 o -8 4 1 1317.03 1367.85 29.49 o -7 4 1 625.13 608.25 37.63 o -6 4 1 2567.08 2592.28 65.68 o -5 4 1 26.56 35.83 6.56 o -4 4 1 1030.28 856.10 11.13 o -3 4 1 459.34 475.39 7.58 o -2 4 1 6110.08 5903.02 68.42 o -1 4 1 355.21 304.93 16.99 o 0 4 1 3716.74 3510.32 41.51 o 1 4 1 10.62 17.95 3.86 o 2 4 1 877.22 772.55 13.89 o 3 4 1 11.68 7.02 2.95 o 4 4 1 592.52 488.73 15.96 o 5 4 1 385.86 453.01 11.23 o 6 4 1 2555.26 2606.05 44.81 o 7 4 1 355.14 340.21 11.05 o 8 4 1 1364.42 1389.37 26.38 o 9 4 1 23.09 27.89 8.23 o 10 4 1 1107.50 1044.56 34.64 o 11 4 1 55.60 40.28 11.49 o 12 4 1 241.91 167.01 32.49 o 13 4 1 0.27 0.19 10.03 o 14 4 1 159.12 172.94 18.66 o -14 5 1 58.29 129.32 35.83 o -13 5 1 151.62 200.13 35.31 o -12 5 1 132.85 175.97 19.58 o -11 5 1 668.71 612.06 22.95 o -10 5 1 100.60 119.93 24.85 o -9 5 1 1760.45 1618.51 33.59 o -8 5 1 630.61 656.01 27.63 o -7 5 1 3537.68 3509.87 61.63 o -6 5 1 1439.59 1417.42 25.46 o -5 5 1 1627.88 1546.55 19.95 o -4 5 1 1078.05 1153.34 33.69 o -3 5 1 5433.93 5296.47 66.20 o -2 5 1 1.46 3.55 3.26 o -1 5 1 9450.16 9683.25 128.48 o 0 5 1 971.73 953.98 14.03 o 1 5 1 10206.14 9911.44 130.67 o 2 5 1 976.34 935.53 20.86 o 3 5 1 2615.40 2469.10 30.35 o 4 5 1 375.20 382.44 10.68 o 5 5 1 3737.85 3695.29 48.38 o 6 5 1 0.13 6.84 5.38 o 7 5 1 2558.26 2577.40 52.07 o 8 5 1 30.18 21.02 8.19 o 9 5 1 830.93 864.27 20.68 o 10 5 1 50.87 62.99 11.33 o 11 5 1 877.69 853.07 28.20 o 12 5 1 1.30 11.26 12.66 o 13 5 1 293.24 278.41 20.70 o -14 6 1 114.87 170.30 17.33 o -13 6 1 16.22 2.49 9.93 o -12 6 1 304.91 314.45 18.56 o -11 6 1 0.52 10.99 11.97 o -10 6 1 718.78 729.63 24.36 o -9 6 1 54.07 36.12 9.71 o -8 6 1 1498.26 1448.29 32.82 o -7 6 1 223.96 237.59 14.36 o -6 6 1 1365.71 1405.98 23.08 o -5 6 1 27.96 26.71 6.75 o -4 6 1 1176.80 1077.86 17.40 o -3 6 1 0.55 1.88 4.07 o -2 6 1 4010.35 4170.19 45.40 o -1 6 1 144.98 163.90 7.51 o 0 6 1 3888.25 3872.07 49.57 o 1 6 1 187.63 184.39 8.14 o 2 6 1 5099.78 4955.57 64.12 o 3 6 1 156.92 181.28 15.76 o 4 6 1 2872.27 2904.52 38.43 o 5 6 1 286.71 280.42 15.88 o 6 6 1 1600.65 1627.38 23.51 o 7 6 1 9.19 2.25 8.68 o 8 6 1 716.80 695.52 30.28 o 9 6 1 12.06 15.01 7.90 o 10 6 1 841.33 897.06 42.04 o 11 6 1 12.45 5.91 9.40 o 12 6 1 300.08 343.79 35.17 o 13 6 1 8.75 15.34 12.77 o -13 7 1 108.57 135.82 37.56 o -12 7 1 5.10 24.94 13.34 o -11 7 1 605.97 577.05 57.10 o -10 7 1 10.46 14.92 14.26 o -9 7 1 610.77 626.03 32.83 o -8 7 1 116.21 119.21 10.74 o -7 7 1 1201.73 1164.55 53.48 o -6 7 1 45.49 34.05 6.71 o -5 7 1 871.94 834.74 29.29 o -4 7 1 20.04 34.58 7.87 o -3 7 1 1808.40 1777.82 25.40 o -2 7 1 85.12 86.33 4.98 o -1 7 1 2055.47 2116.81 34.24 o 0 7 1 84.88 124.93 16.44 o 1 7 1 3365.13 3312.95 43.65 o 2 7 1 1.65 1.40 5.68 o 3 7 1 1524.13 1588.32 23.67 o 4 7 1 257.30 249.22 10.40 o 5 7 1 2233.65 2231.18 35.36 o 6 7 1 8.42 9.26 8.23 o 7 7 1 828.21 876.01 17.14 o 8 7 1 13.05 20.29 7.81 o 9 7 1 732.05 783.50 21.16 o 10 7 1 18.25 18.67 11.14 o 11 7 1 324.90 356.14 23.16 o 12 7 1 2.43 7.28 12.34 o 13 7 1 314.34 257.37 34.49 o -13 8 1 10.11 3.69 10.00 o -12 8 1 58.62 51.60 12.07 o -11 8 1 0.20 24.22 12.30 o -10 8 1 164.52 158.39 37.59 o -9 8 1 10.88 22.73 11.49 o -8 8 1 206.81 253.07 19.03 o -7 8 1 111.51 147.90 16.18 o -6 8 1 1123.21 1087.68 22.62 o -5 8 1 30.69 27.85 11.74 o -4 8 1 846.04 851.76 17.38 o -3 8 1 139.51 176.30 8.68 o -2 8 1 3081.23 3225.61 39.11 o -1 8 1 599.02 591.51 16.62 o 0 8 1 2956.28 2861.92 44.35 o 1 8 1 2.27 1.23 7.88 o 2 8 1 955.85 889.45 16.91 o 3 8 1 280.73 250.02 11.72 o 4 8 1 1852.39 1825.55 31.65 o 5 8 1 303.91 317.89 11.86 o 6 8 1 1102.06 1020.40 23.42 o 7 8 1 12.42 41.60 8.37 o 8 8 1 27.20 23.95 13.17 o 9 8 1 0.19 1.82 10.57 o 10 8 1 220.67 250.41 14.50 o 11 8 1 0.17 1.07 9.77 o 12 8 1 126.56 136.80 27.99 o -12 9 1 0.80 -13.03 13.03 o -11 9 1 114.15 150.83 28.60 o -10 9 1 5.90 31.01 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