#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:02:05 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180946 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202640.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_2202640_Fobs loop_ _publ_author_name 'Lin, Dong-Dong' 'Liu, Yu' 'Xu, Duan-Jun' _publ_section_title ; Tetrakis(benzimidazole-\kN)(malonato-\k^2^O,O')cobalt(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m771 _journal_page_last m773 _journal_volume 59 _journal_year 2003 _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 109.444 _cell_angle_gamma 90.000 _cell_length_a 9.2068 _cell_length_b 25.0492 _cell_length_c 13.8555 _exptl_crystal_F_000 1308.00 _reflns_d_resolution_high 0.8334 _cod_data_source_file fl6052Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lye in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.48 _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 0 388.98 367.87 21.78 o 4 0 0 2416.24 2503.76 16.15 o 6 0 0 6.06 14.14 16.86 o 8 0 0 2052.74 1882.77 50.51 o 10 0 0 354.23 336.08 138.04 o 1 1 0 20172.66 17547.57 606.76 o 2 1 0 5.18 18.36 4.90 o 3 1 0 2648.74 2553.23 24.49 o 4 1 0 3517.24 3634.62 32.52 o 5 1 0 346.31 331.21 9.19 o 6 1 0 453.79 428.05 13.74 o 7 1 0 249.09 233.71 21.08 o 8 1 0 295.89 305.95 24.74 o 9 1 0 437.42 411.21 20.17 o 10 1 0 37.26 22.36 15.76 o 0 2 0 17626.41 14251.33 69.61 o 1 2 0 3738.55 3936.58 44.24 o 2 2 0 24179.49 22889.06 175.99 o 3 2 0 148.50 172.68 5.30 o 4 2 0 42.24 59.69 5.61 o 5 2 0 2772.00 2854.65 56.53 o 6 2 0 12.53 42.43 17.44 o 7 2 0 120.75 149.76 12.66 o 8 2 0 13.60 31.20 22.10 o 9 2 0 141.52 130.37 18.22 o 10 2 0 60.90 74.38 40.19 o 1 3 0 265.73 96.43 4.08 o 2 3 0 15768.76 14618.39 197.85 o 3 3 0 323.62 297.39 8.50 o 4 3 0 230.56 227.47 9.14 o 5 3 0 1473.02 1423.45 13.59 o 6 3 0 242.72 216.05 9.75 o 7 3 0 1569.50 1515.66 34.39 o 8 3 0 1042.36 1050.45 34.79 o 9 3 0 750.62 777.34 25.25 o 10 3 0 274.55 267.24 24.46 o 0 4 0 19943.15 20577.29 237.63 o 1 4 0 280.68 256.37 8.15 o 2 4 0 4.90 24.32 5.43 o 3 4 0 1044.19 944.27 19.97 o 4 4 0 727.59 806.15 8.93 o 5 4 0 800.66 831.36 19.19 o 6 4 0 234.53 236.97 15.05 o 7 4 0 1.56 10.46 13.86 o 8 4 0 1202.01 1084.04 26.48 o 9 4 0 7.95 24.60 9.72 o 10 4 0 46.09 70.63 22.41 o 1 5 0 21201.53 20425.83 59.39 o 2 5 0 3072.98 2919.52 29.50 o 3 5 0 3160.56 2832.39 175.31 o 4 5 0 4999.41 4954.01 25.46 o 5 5 0 193.09 179.94 8.88 o 6 5 0 177.48 191.45 19.63 o 7 5 0 390.62 381.30 14.84 o 8 5 0 10.83 37.89 25.23 o 9 5 0 251.65 217.81 9.10 o 10 5 0 664.79 596.65 28.55 o 0 6 0 24338.62 24545.84 212.96 o 1 6 0 4207.26 3841.79 10.76 o 2 6 0 11808.33 12173.69 72.75 o 3 6 0 1603.74 1513.65 45.57 o 4 6 0 0.22 5.75 8.82 o 5 6 0 3521.44 3623.74 72.49 o 6 6 0 943.67 959.11 28.71 o 7 6 0 58.88 89.63 11.67 o 8 6 0 892.25 837.03 18.68 o 9 6 0 178.96 193.26 29.09 o 10 6 0 126.27 126.72 28.69 o 1 7 0 653.39 667.93 10.29 o 2 7 0 285.41 290.06 9.95 o 3 7 0 726.92 667.68 21.14 o 4 7 0 892.30 814.01 19.27 o 5 7 0 870.52 938.49 30.00 o 6 7 0 9.02 14.66 7.85 o 7 7 0 1127.45 1079.30 32.96 o 8 7 0 22.65 20.09 9.71 o 9 7 0 1270.06 1348.37 67.68 o 10 7 0 0.25 49.76 31.97 o 0 8 0 5146.87 5626.44 21.41 o 1 8 0 2896.21 2987.80 19.05 o 2 8 0 1744.78 1718.66 41.60 o 3 8 0 592.12 485.82 21.02 o 4 8 0 25.06 32.79 5.96 o 5 8 0 3488.53 3520.59 33.94 o 6 8 0 823.82 850.58 10.70 o 7 8 0 7.93 13.93 8.63 o 8 8 0 11.85 23.59 34.90 o 9 8 0 0.95 17.30 30.18 o 10 8 0 0.89 56.45 31.65 o 1 9 0 1787.28 1824.52 23.81 o 2 9 0 4078.45 4148.39 18.04 o 3 9 0 407.90 427.79 9.24 o 4 9 0 11991.86 12375.57 167.94 o 5 9 0 13.25 28.43 7.60 o 6 9 0 862.00 891.64 31.10 o 7 9 0 975.09 985.25 29.27 o 8 9 0 43.32 88.12 43.52 o 9 9 0 32.14 59.71 40.03 o 0 10 0 12270.24 12905.89 82.29 o 1 10 0 960.99 1084.14 12.27 o 2 10 0 752.24 683.17 13.05 o 3 10 0 39.80 47.53 8.44 o 4 10 0 0.73 27.77 27.27 o 5 10 0 237.81 227.01 9.39 o 6 10 0 1308.68 1201.37 38.41 o 7 10 0 66.09 72.50 29.01 o 8 10 0 770.00 737.67 33.60 o 9 10 0 467.79 475.09 50.85 o 1 11 0 1789.01 1950.12 16.49 o 2 11 0 165.32 227.24 16.42 o 3 11 0 17.42 10.78 10.39 o 4 11 0 3967.62 4211.42 45.38 o 5 11 0 711.28 656.26 30.55 o 6 11 0 462.27 498.52 11.79 o 7 11 0 4.13 25.45 30.51 o 8 11 0 39.69 55.63 65.68 o 9 11 0 557.89 625.55 47.95 o 0 12 0 2033.39 2127.13 21.32 o 1 12 0 1552.01 1553.43 25.52 o 2 12 0 102.40 122.09 18.35 o 3 12 0 5683.85 5530.64 103.36 o 4 12 0 32.30 34.40 17.08 o 5 12 0 7408.27 7648.43 63.04 o 6 12 0 595.37 577.08 9.43 o 7 12 0 23.90 51.18 31.05 o 8 12 0 6.04 7.45 33.29 o 9 12 0 258.45 254.73 39.13 o 1 13 0 5509.47 5658.11 49.82 o 2 13 0 6659.60 6935.45 74.84 o 3 13 0 26.12 20.66 12.10 o 4 13 0 1523.62 1525.66 17.01 o 5 13 0 419.56 420.46 36.15 o 6 13 0 222.73 210.99 14.09 o 7 13 0 7.70 98.74 27.94 o 8 13 0 3.27 73.04 42.88 o 9 13 0 17.13 47.53 38.25 o 0 14 0 567.92 568.38 20.50 o 1 14 0 55.43 99.11 13.75 o 2 14 0 1782.57 1739.73 26.21 o 3 14 0 283.35 274.47 11.83 o 4 14 0 0.21 9.19 10.13 o 5 14 0 213.27 203.33 23.36 o 6 14 0 1140.58 1058.07 28.96 o 7 14 0 151.49 184.79 32.24 o 8 14 0 82.60 209.15 89.24 o 9 14 0 36.89 55.45 41.00 o 1 15 0 215.55 237.53 22.84 o 2 15 0 2612.46 2619.08 35.54 o 3 15 0 233.16 237.56 12.85 o 4 15 0 4343.04 4240.17 86.93 o 5 15 0 6.07 43.53 27.85 o 6 15 0 429.86 368.88 20.30 o 7 15 0 65.29 57.14 29.21 o 8 15 0 14.97 41.48 32.83 o 9 15 0 41.93 77.34 42.78 o 0 16 0 15.17 28.45 22.24 o 1 16 0 109.41 104.71 15.66 o 2 16 0 1.42 26.68 14.62 o 3 16 0 828.14 759.66 17.46 o 4 16 0 287.97 272.14 26.42 o 5 16 0 1707.22 1641.10 32.78 o 6 16 0 38.90 56.73 17.73 o 7 16 0 120.53 116.62 27.90 o 8 16 0 211.38 233.81 32.55 o 1 17 0 3620.74 3730.77 39.66 o 2 17 0 6.53 31.58 15.64 o 3 17 0 2.75 45.07 18.10 o 4 17 0 118.78 149.74 12.84 o 5 17 0 148.00 147.55 11.30 o 6 17 0 6.90 22.39 14.74 o 7 17 0 1197.78 1127.35 72.09 o 8 17 0 80.15 186.85 36.28 o 0 18 0 1041.35 1064.88 42.64 o 1 18 0 455.86 475.86 18.22 o 2 18 0 858.14 827.58 22.75 o 3 18 0 295.01 288.90 20.37 o 4 18 0 327.21 324.75 18.35 o 5 18 0 620.07 611.13 17.64 o 6 18 0 358.65 368.64 21.32 o 7 18 0 35.96 35.35 33.16 o 8 18 0 487.54 460.86 33.39 o 1 19 0 297.95 324.61 18.87 o 2 19 0 246.88 200.31 34.78 o 3 19 0 11.74 41.29 16.62 o 4 19 0 1882.99 1969.04 47.52 o 5 19 0 247.62 186.19 20.79 o 6 19 0 65.31 115.10 30.48 o 7 19 0 4.95 31.15 40.47 o 8 19 0 28.40 51.07 43.85 o 0 20 0 891.29 936.03 37.44 o 1 20 0 67.76 76.81 19.69 o 2 20 0 214.34 253.96 21.56 o 3 20 0 100.49 135.70 30.95 o 4 20 0 9.74 28.60 20.19 o 5 20 0 5.88 -0.87 13.34 o 6 20 0 146.58 115.64 18.46 o 7 20 0 61.27 102.29 39.95 o 1 21 0 784.43 801.24 24.96 o 2 21 0 307.91 361.50 20.57 o 3 21 0 821.52 802.71 22.73 o 4 21 0 40.89 78.46 28.03 o 5 21 0 369.90 324.91 18.51 o 6 21 0 8.45 33.11 25.42 o 7 21 0 653.13 682.39 44.35 o 0 22 0 783.36 748.04 62.75 o 1 22 0 471.00 506.26 22.40 o 2 22 0 86.52 116.17 30.21 o 3 22 0 1191.83 1191.01 26.07 o 4 22 0 3.70 47.80 24.21 o 5 22 0 765.73 693.06 27.32 o 6 22 0 0.56 15.46 18.95 o 7 22 0 70.22 93.77 77.17 o 1 23 0 332.42 354.88 27.91 o 2 23 0 54.53 90.34 36.15 o 3 23 0 83.88 95.33 25.88 o 4 23 0 848.40 857.48 45.18 o 5 23 0 10.11 44.09 25.86 o 6 23 0 111.15 163.25 34.73 o 0 24 0 2801.59 2696.48 94.09 o 1 24 0 31.77 13.74 23.94 o 2 24 0 70.69 88.36 22.71 o 3 24 0 113.06 157.47 26.25 o 4 24 0 79.46 67.51 21.70 o 5 24 0 53.48 78.31 24.45 o 6 24 0 58.32 69.85 44.39 o 1 25 0 72.82 84.29 24.85 o 2 25 0 1.39 10.67 25.78 o 3 25 0 74.53 107.07 23.44 o 4 25 0 45.91 61.42 21.94 o 5 25 0 91.03 105.68 40.70 o 0 26 0 187.94 248.12 43.70 o 1 26 0 463.07 443.62 27.09 o 2 26 0 69.15 83.56 27.49 o 3 26 0 322.71 349.73 42.21 o 4 26 0 190.30 211.07 29.02 o 5 26 0 139.45 143.02 21.06 o 1 27 0 927.32 927.95 32.29 o 2 27 0 88.68 137.01 30.31 o 3 27 0 38.39 67.14 40.35 o 4 27 0 14.55 24.86 29.34 o 0 28 0 1095.44 1132.70 83.16 o 1 28 0 101.36 127.00 33.99 o 2 28 0 386.33 452.42 28.60 o 3 28 0 59.98 34.87 27.24 o 1 29 0 27.88 49.64 29.94 o 2 29 0 271.71 275.15 29.53 o 0 30 0 75.11 22.43 45.03 o -9 0 1 1831.54 1790.94 45.45 o -7 0 1 1466.17 1575.15 48.98 o -5 0 1 284.42 312.26 21.33 o -3 0 1 16820.49 17327.03 169.08 o -1 0 1 38117.22 20790.85 2052.24 o 1 0 1 9759.92 9807.11 69.35 o 3 0 1 1377.08 1446.26 8.57 o 5 0 1 1180.56 1146.38 61.00 o 7 0 1 59.95 73.54 15.79 o 9 0 1 215.78 227.61 20.20 o -10 1 1 145.52 147.39 26.60 o -9 1 1 232.41 214.21 15.53 o -8 1 1 33.35 53.28 11.34 o -7 1 1 147.68 176.44 12.80 o -6 1 1 23.55 38.01 8.34 o -5 1 1 7049.69 7375.66 111.01 o -4 1 1 288.15 308.86 13.46 o -3 1 1 749.26 748.50 14.36 o -2 1 1 2978.97 3124.27 28.92 o -1 1 1 8.45 17.77 2.56 o 0 1 1 23238.75 21718.84 112.39 o 1 1 1 8216.95 8564.03 47.54 o 2 1 1 241.20 241.96 6.27 o 3 1 1 2489.00 2629.06 11.74 o 4 1 1 86.05 103.90 7.06 o 5 1 1 6.19 2.26 8.92 o 6 1 1 1912.89 1833.41 19.95 o 7 1 1 268.98 281.08 14.60 o 8 1 1 958.87 925.27 30.56 o 9 1 1 505.28 471.45 11.86 o 10 1 1 3.23 40.83 29.47 o -10 2 1 5.11 19.71 36.61 o -9 2 1 4.35 19.84 15.79 o -8 2 1 9.91 24.56 15.86 o -7 2 1 23.58 48.24 12.35 o -6 2 1 2100.61 2157.60 27.97 o -5 2 1 1.50 36.48 8.54 o -4 2 1 4020.64 3816.85 90.90 o -3 2 1 897.99 868.90 9.31 o -2 2 1 11882.28 11490.58 67.18 o -1 2 1 772.33 815.71 21.38 o 0 2 1 9895.59 2741.39 649.99 o 1 2 1 9678.92 10113.59 155.50 o 2 2 1 7807.16 7998.16 123.98 o 3 2 1 1248.50 1228.32 36.77 o 4 2 1 14059.15 14707.08 141.07 o 5 2 1 35.12 40.64 5.97 o 6 2 1 28.00 25.80 9.44 o 7 2 1 123.55 132.37 13.66 o 8 2 1 488.70 467.41 22.50 o 9 2 1 39.07 37.20 12.73 o 10 2 1 490.08 350.82 39.83 o -10 3 1 441.14 364.56 17.34 o -9 3 1 56.98 45.05 14.75 o -8 3 1 899.40 827.32 24.12 o -7 3 1 2105.70 2070.60 55.10 o -6 3 1 758.70 725.21 17.17 o -5 3 1 11.66 27.76 10.50 o -4 3 1 211.22 259.52 16.48 o -3 3 1 1.08 -6.28 6.28 o -2 3 1 2984.75 2671.46 13.57 o -1 3 1 2656.47 2369.21 28.58 o 0 3 1 22062.00 22044.60 98.64 o 1 3 1 76.72 112.47 7.39 o 2 3 1 3270.26 3221.89 42.55 o 3 3 1 2386.03 2421.40 8.64 o 4 3 1 3974.12 3824.01 40.59 o 5 3 1 8.83 21.38 7.48 o 6 3 1 753.07 727.54 14.39 o 7 3 1 668.93 640.12 14.43 o 8 3 1 79.89 88.80 18.47 o 9 3 1 185.36 181.83 42.36 o 10 3 1 30.17 0.79 22.34 o -10 4 1 26.25 40.52 12.50 o -9 4 1 2342.90 2214.60 48.10 o -8 4 1 16.62 2.96 14.06 o -7 4 1 101.60 102.23 13.77 o -6 4 1 346.66 318.39 11.34 o -5 4 1 33.43 47.18 15.14 o -4 4 1 4.22 19.83 9.52 o -3 4 1 13439.27 13570.19 73.43 o -2 4 1 1757.68 1644.77 27.25 o -1 4 1 34806.11 35450.60 154.61 o 0 4 1 2723.73 2505.48 22.47 o 1 4 1 11251.23 10537.26 85.99 o 2 4 1 5041.48 4819.92 52.59 o 3 4 1 277.64 264.67 10.51 o 4 4 1 3626.39 3909.94 56.09 o 5 4 1 1692.20 1672.50 24.56 o 6 4 1 56.76 78.49 12.28 o 7 4 1 12.32 28.56 8.55 o 8 4 1 89.44 100.17 16.07 o 9 4 1 427.00 414.15 36.80 o 10 4 1 212.76 156.76 23.88 o -10 5 1 0.57 18.45 26.90 o -9 5 1 0.17 37.20 14.47 o -8 5 1 132.33 137.64 12.98 o -7 5 1 2792.21 2721.67 31.20 o -6 5 1 1910.92 1970.00 38.89 o -5 5 1 5841.91 5850.94 107.28 o -4 5 1 28.22 23.32 6.73 o -3 5 1 145.83 178.98 11.76 o -2 5 1 152.91 192.25 11.05 o -1 5 1 484.62 506.16 8.07 o 0 5 1 10954.05 10832.53 88.66 o 1 5 1 453.39 483.55 8.14 o 2 5 1 13187.89 13291.72 205.43 o 3 5 1 12778.78 12930.13 109.85 o 4 5 1 1233.35 1179.98 20.08 o 5 5 1 175.36 204.38 7.52 o 6 5 1 243.90 257.55 16.23 o 7 5 1 20.37 89.68 45.73 o 8 5 1 661.53 689.70 12.90 o 9 5 1 864.67 808.99 97.71 o 10 5 1 27.77 20.73 25.94 o -10 6 1 569.01 578.15 55.04 o -9 6 1 601.74 591.66 17.92 o -8 6 1 3.18 -5.07 13.99 o -7 6 1 159.55 142.38 11.15 o -6 6 1 1623.64 1593.79 23.13 o -5 6 1 3873.48 4187.89 30.51 o -4 6 1 35.19 26.65 10.15 o -3 6 1 2028.26 2004.71 62.05 o -2 6 1 1360.35 1263.10 24.62 o -1 6 1 23510.44 23618.26 127.60 o 0 6 1 12195.73 11872.57 75.46 o 1 6 1 5077.62 5143.18 85.48 o 2 6 1 1345.31 1428.31 26.17 o 3 6 1 5935.42 6229.73 21.80 o 4 6 1 5184.51 5201.44 53.32 o 5 6 1 302.53 275.05 14.74 o 6 6 1 6.58 31.95 16.25 o 7 6 1 1397.05 1312.43 25.35 o 8 6 1 24.36 81.96 24.43 o 9 6 1 46.60 48.23 25.70 o -10 7 1 461.66 504.96 33.96 o -9 7 1 38.69 52.69 14.92 o -8 7 1 859.13 849.19 28.29 o -7 7 1 25.84 44.47 12.32 o -6 7 1 335.49 324.16 11.03 o -5 7 1 344.16 396.64 8.74 o -4 7 1 1629.60 1509.57 13.43 o -3 7 1 39.33 60.91 7.10 o -2 7 1 187.21 240.15 9.62 o -1 7 1 25.63 20.89 12.49 o 0 7 1 12981.23 13465.28 113.24 o 1 7 1 9451.40 9431.76 60.65 o 2 7 1 790.09 750.73 22.33 o 3 7 1 7051.09 6927.42 68.98 o 4 7 1 822.98 891.86 22.20 o 5 7 1 1295.85 1367.25 16.38 o 6 7 1 2187.60 2116.80 49.29 o 7 7 1 281.28 295.83 54.88 o 8 7 1 846.42 881.73 53.57 o 9 7 1 77.77 71.88 31.94 o -10 8 1 67.04 98.09 40.34 o -9 8 1 1330.06 1229.74 92.76 o -8 8 1 203.65 177.40 23.64 o -7 8 1 210.16 209.10 14.58 o -6 8 1 3333.36 3415.39 43.61 o -5 8 1 161.36 201.95 8.88 o -4 8 1 914.96 942.20 16.42 o -3 8 1 1071.91 1121.31 18.28 o -2 8 1 1760.99 1653.94 29.61 o -1 8 1 1673.06 1776.05 22.50 o 0 8 1 906.23 762.36 21.29 o 1 8 1 3081.66 3172.58 25.30 o 2 8 1 63.66 87.87 10.41 o 3 8 1 4059.32 4137.96 41.90 o 4 8 1 9787.20 9934.07 151.18 o 5 8 1 336.18 310.27 27.22 o 6 8 1 2.44 2.95 20.44 o 7 8 1 20.77 69.70 27.90 o 8 8 1 497.02 662.21 56.29 o 9 8 1 57.06 7.87 88.03 o -10 9 1 86.07 86.90 42.14 o -9 9 1 12.60 15.65 15.19 o -8 9 1 193.76 169.82 31.23 o -7 9 1 76.83 73.17 9.82 o -6 9 1 573.71 610.07 18.04 o -5 9 1 9987.50 9412.87 509.38 o -4 9 1 1361.96 1303.86 21.65 o -3 9 1 4397.77 4512.64 63.97 o -2 9 1 9342.71 9166.21 60.38 o -1 9 1 758.04 739.16 10.94 o 0 9 1 2545.67 2505.68 34.17 o 1 9 1 84.25 78.10 8.75 o 2 9 1 1.36 11.87 8.51 o 3 9 1 79.56 115.80 6.69 o 4 9 1 62.36 110.34 21.86 o 5 9 1 3377.14 3538.30 83.60 o 6 9 1 25.90 66.37 25.73 o 7 9 1 263.02 270.11 47.45 o 8 9 1 168.76 143.55 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