#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/60/2216086.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_2216086_Fobs loop_ _publ_author_name 'Lo, Yu-Lin' 'Wang, Wen-Chieh' 'Lee, Gon-Ann' 'Liu, Yen-Hsiang' _publ_section_title ; Bis(\m-1H-benzimidazole-5,6-dicarboxylato)bis[tetraaquadicobalt(II)] pentahydrate ; _journal_coeditor_code PK2050 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2657 _journal_page_last m2658 _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 99.519 _cell_angle_gamma 90.000 _cell_length_a 13.4210 _cell_length_b 9.1096 _cell_length_c 23.8185 _exptl_crystal_F_000 1568.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file pk2050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YL101 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.26 _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 43891.73 44556.11 1222.69 o 3 0 0 648.49 539.02 22.61 o 5 0 0 3801.29 3609.14 71.39 o 6 0 0 56348.08 58235.25 916.20 o 7 0 0 2.13 11.34 9.56 o 8 0 0 83.48 169.40 27.39 o 9 0 0 344.37 330.90 19.81 o 10 0 0 2975.22 2942.41 87.01 o 11 0 0 72.82 62.55 18.71 o 12 0 0 2475.24 2502.25 96.51 o 13 0 0 759.11 781.46 55.45 o 14 0 0 791.35 916.36 56.90 o 15 0 0 336.02 378.12 55.81 o 1 1 0 41602.88 11098.01 2009.54 o 2 1 0 97.61 52.10 3.91 o 3 1 0 155437.27 171177.42 6661.92 o 4 1 0 36.40 55.27 4.81 o 5 1 0 1081.34 1040.62 36.04 o 6 1 0 3408.74 3505.61 70.88 o 7 1 0 53893.23 55511.65 782.92 o 8 1 0 408.60 515.52 16.22 o 9 1 0 10321.94 10513.16 171.48 o 10 1 0 30.04 48.23 8.79 o 11 1 0 159.96 172.25 17.37 o 12 1 0 81.79 75.06 10.49 o 13 1 0 4176.47 3981.92 123.79 o 14 1 0 121.83 106.57 22.08 o 15 1 0 2320.65 2412.84 122.38 o 0 2 0 3278.05 3474.55 84.83 o 1 2 0 497.61 502.47 14.46 o 2 2 0 71.96 80.67 6.87 o 3 2 0 9580.24 8984.65 164.05 o 4 2 0 14615.48 14591.71 227.87 o 5 2 0 317.34 307.86 12.78 o 6 2 0 7447.04 7982.55 122.99 o 7 2 0 1095.54 1263.84 42.86 o 8 2 0 4116.07 4006.37 71.64 o 9 2 0 753.02 775.61 23.98 o 10 2 0 4314.72 4216.40 89.43 o 11 2 0 0.80 -3.57 11.41 o 12 2 0 2819.61 2676.47 86.76 o 13 2 0 85.49 107.14 22.34 o 14 2 0 395.81 408.80 37.90 o 15 2 0 2.42 34.29 36.68 o 1 3 0 4465.20 4522.12 87.27 o 2 3 0 2083.54 1867.72 30.77 o 3 3 0 204.97 123.10 8.39 o 4 3 0 26.09 20.08 7.14 o 5 3 0 9183.78 9880.01 154.57 o 6 3 0 469.16 481.27 13.04 o 7 3 0 35.16 49.45 6.05 o 8 3 0 287.08 315.30 15.37 o 9 3 0 1785.78 1716.88 48.68 o 10 3 0 161.88 164.13 22.93 o 11 3 0 52.97 73.96 16.22 o 12 3 0 114.41 97.62 32.14 o 13 3 0 118.83 96.10 28.01 o 14 3 0 42.29 64.95 29.46 o 15 3 0 15.63 12.18 27.90 o 0 4 0 12502.92 14119.16 291.84 o 1 4 0 67.68 115.32 7.94 o 2 4 0 610.27 794.24 18.24 o 3 4 0 304.73 250.72 10.97 o 4 4 0 3867.95 3927.08 68.29 o 5 4 0 2133.77 2042.56 36.93 o 6 4 0 7069.25 7010.32 109.82 o 7 4 0 5.67 43.27 9.35 o 8 4 0 4.30 0.98 7.49 o 9 4 0 455.41 499.29 16.25 o 10 4 0 7075.61 7165.70 165.01 o 11 4 0 184.35 231.23 26.83 o 12 4 0 3153.87 3029.43 126.95 o 13 4 0 31.09 24.79 20.89 o 14 4 0 147.66 144.43 31.39 o 1 5 0 971.47 1017.46 25.48 o 2 5 0 290.38 246.15 9.28 o 3 5 0 21443.41 21757.59 344.55 o 4 5 0 38.98 40.74 7.72 o 5 5 0 1807.37 1946.77 34.54 o 6 5 0 143.41 166.33 8.50 o 7 5 0 2586.94 2558.68 52.14 o 8 5 0 89.36 122.99 12.14 o 9 5 0 7394.41 7705.84 140.85 o 10 5 0 168.38 194.57 16.66 o 11 5 0 534.49 607.31 48.56 o 12 5 0 370.12 367.79 30.75 o 13 5 0 3498.64 3421.09 158.94 o 14 5 0 2.18 20.22 28.65 o 0 6 0 22873.46 24316.07 595.02 o 1 6 0 1584.41 1615.02 31.34 o 2 6 0 6230.57 6233.15 110.74 o 3 6 0 552.48 553.41 21.91 o 4 6 0 2969.47 3032.69 54.44 o 5 6 0 882.03 929.00 23.91 o 6 6 0 8965.33 9393.86 158.26 o 7 6 0 389.68 381.42 11.07 o 8 6 0 1392.36 1378.09 68.00 o 9 6 0 1.85 -7.07 13.38 o 10 6 0 4745.61 5132.69 181.69 o 11 6 0 1.25 0.47 20.57 o 12 6 0 6320.89 6188.80 341.66 o 13 6 0 27.69 27.88 38.78 o 1 7 0 5618.74 6119.64 111.34 o 2 7 0 686.63 813.32 22.36 o 3 7 0 15908.57 16481.95 327.96 o 4 7 0 529.14 573.75 17.99 o 5 7 0 3130.96 3048.00 76.77 o 6 7 0 197.49 195.20 10.63 o 7 7 0 4469.82 4449.32 127.92 o 8 7 0 1062.13 1074.74 49.05 o 9 7 0 3758.43 3532.84 132.51 o 10 7 0 7.04 39.51 32.43 o 11 7 0 207.40 269.83 47.15 o 12 7 0 202.87 173.62 36.41 o 0 8 0 2449.17 2364.35 133.93 o 1 8 0 443.11 455.08 21.93 o 2 8 0 1054.21 1036.54 30.97 o 3 8 0 255.14 233.13 15.76 o 4 8 0 2931.19 2829.44 90.92 o 5 8 0 518.11 557.17 36.77 o 6 8 0 428.84 377.14 26.43 o 7 8 0 19.45 107.88 29.56 o 8 8 0 599.31 570.31 81.51 o 9 8 0 150.12 150.15 37.56 o 10 8 0 816.73 813.89 64.61 o 1 9 0 9.66 4.47 22.23 o 2 9 0 297.76 268.65 25.23 o 3 9 0 13.52 63.00 15.15 o 4 9 0 4.11 25.87 18.87 o 5 9 0 1131.82 1199.62 108.33 o 6 9 0 64.09 43.58 43.14 o 7 9 0 81.96 16.49 42.99 o 8 9 0 356.32 416.12 57.28 o 9 9 0 2237.43 2153.52 210.37 o 0 10 0 2234.48 2755.19 153.70 o 1 10 0 82.83 64.56 25.60 o 2 10 0 557.90 569.47 38.47 o 3 10 0 108.41 85.35 25.94 o 4 10 0 459.84 540.12 60.08 o 5 10 0 19.16 -49.62 58.30 o 6 10 0 4193.13 4729.22 289.19 o -15 1 1 79.37 105.12 35.68 o -14 1 1 2130.89 2113.67 78.76 o -13 1 1 570.31 495.06 32.67 o -12 1 1 4616.44 4473.33 118.86 o -11 1 1 0.46 4.48 9.16 o -10 1 1 0.79 10.44 8.34 o -9 1 1 3501.47 3526.11 63.89 o -8 1 1 22433.49 22609.23 366.78 o -7 1 1 29.17 383.81 54.62 o -6 1 1 2870.92 3235.92 49.62 o -5 1 1 1409.91 1392.83 37.55 o -4 1 1 87591.97 89361.21 1365.87 o -3 1 1 38.46 102.30 24.18 o -2 1 1 13327.84 12432.43 226.74 o -1 1 1 285.49 242.41 32.24 o 0 1 1 3838.04 1353.19 441.54 o 1 1 1 56.95 217.71 47.57 o 2 1 1 107.34 82.87 5.33 o 3 1 1 588.47 588.32 14.16 o 4 1 1 3070.84 3017.15 44.68 o 5 1 1 1387.81 1475.45 24.54 o 6 1 1 23897.11 24022.42 372.19 o 7 1 1 19.08 96.58 19.41 o 8 1 1 1016.58 931.10 21.74 o 9 1 1 234.55 244.78 18.11 o 10 1 1 2466.07 2415.77 49.36 o 11 1 1 11.62 21.96 12.19 o 12 1 1 378.61 347.34 16.43 o 13 1 1 576.61 578.90 42.03 o 14 1 1 947.75 928.20 57.27 o 15 1 1 16.92 26.23 35.58 o -15 2 1 2827.85 2893.30 155.42 o -14 2 1 389.15 431.91 35.85 o -13 2 1 14.59 60.69 31.51 o -12 2 1 817.81 730.19 38.55 o -11 2 1 8776.97 9239.57 171.70 o -10 2 1 227.12 245.92 16.50 o -9 2 1 12534.33 12840.06 229.05 o -8 2 1 82.93 104.51 12.51 o -7 2 1 7759.94 7827.23 112.85 o -6 2 1 119.22 171.99 13.05 o -5 2 1 43885.85 44526.14 726.26 o -4 2 1 34.34 76.66 9.55 o -3 2 1 2692.58 2438.88 46.69 o -2 2 1 0.81 -17.97 8.99 o -1 2 1 33768.40 34699.57 606.57 o 0 2 1 7.28 12.03 6.37 o 1 2 1 9388.04 10038.02 152.55 o 2 2 1 7.18 39.35 7.06 o 3 2 1 91.46 47.64 5.26 o 4 2 1 98.58 94.66 6.07 o 5 2 1 50.07 142.09 7.38 o 6 2 1 908.58 947.69 24.20 o 7 2 1 17945.38 17633.64 271.62 o 8 2 1 36.42 57.52 11.12 o 9 2 1 2583.08 2750.43 63.97 o 10 2 1 312.29 328.42 19.98 o 11 2 1 717.03 688.20 27.31 o 12 2 1 221.62 186.71 18.29 o 13 2 1 4268.37 4142.82 164.51 o 14 2 1 31.68 59.58 32.39 o 15 2 1 532.13 426.79 36.63 o -15 3 1 252.89 271.72 29.28 o -14 3 1 2312.63 2335.66 112.66 o -13 3 1 6.40 -19.42 24.08 o -12 3 1 3020.77 3199.75 156.93 o -11 3 1 318.04 302.52 16.21 o -10 3 1 2219.58 2269.19 60.40 o -9 3 1 513.38 511.36 17.84 o -8 3 1 12417.68 12431.06 209.96 o -7 3 1 359.92 338.98 12.80 o -6 3 1 11555.27 11563.31 180.07 o -5 3 1 3.04 53.78 9.33 o -4 3 1 563.53 748.47 14.04 o -3 3 1 295.49 312.42 9.72 o -2 3 1 160.46 95.01 7.52 o -1 3 1 912.52 1001.19 22.98 o 0 3 1 8369.01 8466.58 143.07 o 1 3 1 389.79 457.71 11.01 o 2 3 1 1702.15 1971.44 42.11 o 3 3 1 1849.51 1892.83 33.45 o 4 3 1 31966.42 31631.47 496.53 o 5 3 1 72.34 48.94 6.09 o 6 3 1 237.97 216.06 10.12 o 7 3 1 1120.82 1139.10 24.00 o 8 3 1 2499.72 2500.23 51.28 o 9 3 1 347.39 362.31 26.32 o 10 3 1 13033.02 13280.77 337.61 o 11 3 1 19.79 31.95 14.85 o 12 3 1 882.71 883.78 49.81 o 13 3 1 175.37 121.04 25.61 o 14 3 1 1377.82 1478.11 101.88 o 15 3 1 21.56 -6.09 29.24 o -14 4 1 2.13 6.44 65.79 o -13 4 1 100.05 118.82 28.79 o -12 4 1 210.22 229.79 32.61 o -11 4 1 3871.55 4134.40 133.91 o -10 4 1 0.09 40.43 17.96 o -9 4 1 160.21 140.19 9.78 o -8 4 1 4.42 34.41 12.56 o -7 4 1 562.85 565.69 14.14 o -6 4 1 1656.00 1765.43 37.75 o -5 4 1 2534.91 2488.99 42.27 o -4 4 1 49.75 59.34 6.75 o -3 4 1 2706.58 2655.04 50.51 o -2 4 1 2981.58 3069.20 53.03 o -1 4 1 4.82 33.57 6.38 o 0 4 1 68.50 108.98 6.49 o 1 4 1 340.66 314.77 10.83 o 2 4 1 425.55 413.50 10.43 o 3 4 1 25880.15 27589.88 444.86 o 4 4 1 25.45 53.88 6.44 o 5 4 1 1197.48 1305.04 24.43 o 6 4 1 208.72 233.13 8.38 o 7 4 1 11598.94 11664.42 239.28 o 8 4 1 438.76 455.60 13.80 o 9 4 1 103.86 112.70 9.42 o 10 4 1 420.15 423.14 26.44 o 11 4 1 3829.82 3985.98 149.60 o 12 4 1 0.32 41.52 28.97 o 13 4 1 915.04 913.37 55.26 o 14 4 1 17.39 20.90 26.96 o -14 5 1 272.65 199.80 30.26 o -13 5 1 590.95 588.38 42.47 o -12 5 1 626.64 553.38 42.55 o -11 5 1 0.40 -0.03 19.93 o -10 5 1 116.40 181.91 15.99 o -9 5 1 988.26 996.65 39.21 o -8 5 1 1248.44 1280.22 39.16 o -7 5 1 106.30 148.98 11.75 o -6 5 1 1935.14 1941.54 34.91 o -5 5 1 609.51 593.83 16.34 o -4 5 1 8245.53 8496.05 141.31 o -3 5 1 72.34 121.16 13.96 o -2 5 1 166.71 147.78 6.68 o -1 5 1 1587.35 1532.01 31.49 o 0 5 1 1659.62 1641.61 31.86 o 1 5 1 2.44 -8.68 6.32 o 2 5 1 898.36 913.29 25.75 o 3 5 1 301.51 307.71 10.38 o 4 5 1 123.57 180.58 11.57 o 5 5 1 18.73 6.65 5.80 o 6 5 1 1378.58 1300.79 27.88 o 7 5 1 90.09 74.07 11.50 o 8 5 1 966.34 910.43 21.80 o 9 5 1 15.26 35.58 11.10 o 10 5 1 229.36 221.79 43.04 o 11 5 1 165.28 159.16 25.17 o 12 5 1 65.14 71.57 30.50 o 13 5 1 17.48 13.76 28.06 o 14 5 1 18.30 29.52 31.61 o -13 6 1 42.97 6.95 32.99 o -12 6 1 1.38 77.55 34.77 o -11 6 1 9.70 19.44 18.04 o -10 6 1 350.18 290.59 60.45 o -9 6 1 15.57 16.50 11.36 o -8 6 1 494.25 637.65 32.12 o -7 6 1 1583.47 1570.69 42.82 o -6 6 1 268.33 273.01 14.85 o -5 6 1 288.39 266.67 13.10 o -4 6 1 602.58 526.15 15.66 o -3 6 1 6541.41 6685.17 116.71 o -2 6 1 7.07 21.64 5.08 o -1 6 1 10.53 20.06 5.86 o 0 6 1 78.91 98.73 8.27 o 1 6 1 13386.08 14723.62 239.37 o 2 6 1 313.37 329.37 18.01 o 3 6 1 1332.31 1395.32 34.93 o 4 6 1 18.58 29.86 7.74 o 5 6 1 6912.58 7100.59 128.08 o 6 6 1 130.39 127.08 11.01 o 7 6 1 365.58 420.87 14.83 o 8 6 1 155.94 136.42 13.53 o 9 6 1 17.96 36.62 27.60 o 10 6 1 2.67 60.12 56.13 o 11 6 1 2304.41 2497.95 97.49 o 12 6 1 52.22 58.47 21.75 o 13 6 1 570.51 580.92 55.18 o -12 7 1 226.11 195.10 40.71 o -11 7 1 521.59 514.38 46.76 o -10 7 1 0.88 -62.37 32.89 o -9 7 1 115.82 203.34 34.10 o -8 7 1 213.07 202.81 18.57 o -7 7 1 867.99 771.29 49.12 o -6 7 1 3731.78 3757.06 87.30 o -5 7 1 2134.82 2214.13 72.18 o -4 7 1 414.01 419.63 19.67 o -3 7 1 91.99 142.83 12.11 o -2 7 1 24919.75 25937.98 514.04 o -1 7 1 913.17 1012.59 21.08 o 0 7 1 7691.40 8166.75 142.54 o 1 7 1 129.18 118.06 9.41 o 2 7 1 2962.07 3124.82 58.42 o 3 7 1 410.98 451.51 18.53 o 4 7 1 15153.33 15644.89 289.87 o 5 7 1 8.64 15.81 8.27 o 6 7 1 331.50 337.29 13.39 o 7 7 1 34.86 25.86 10.22 o 8 7 1 2918.76 3068.89 102.86 o 9 7 1 86.23 98.99 31.28 o 10 7 1 2596.55 2594.59 155.42 o 11 7 1 56.83 32.53 43.58 o 12 7 1 14.58 -11.74 36.91 o -10 8 1 238.51 193.16 33.13 o -9 8 1 1615.57 1781.78 88.06 o -8 8 1 119.39 138.23 32.30 o -7 8 1 7.39 -17.10 17.07 o -6 8 1 1177.52 1270.99 42.90 o -5 8 1 5235.13 5578.80 161.11 o -4 8 1 200.82 185.01 15.57 o -3 8 1 7085.13 7498.21 160.13 o -2 8 1 2805.04 2785.58 63.87 o -1 8 1 1220.34 1363.14 49.00 o 0 8 1 2.27 19.91 10.08 o 1 8 1 18378.41 19668.72 401.35 o 2 8 1 769.37 733.99 22.03 o 3 8 1 1102.24 1173.33 32.32 o 4 8 1 0.26 -7.01 10.42 o 5 8 1 4028.74 4040.22 120.83 o 6 8 1 357.83 319.73 43.89 o 7 8 1 7728.24 7993.45 270.44 o 8 8 1 50.88 95.79 31.75 o 9 8 1 231.26 182.35 35.23 o 10 8 1 194.85 221.89 39.21 o -9 9 1 626.56 583.81 46.57 o -8 9 1 3027.47 2888.69 256.40 o -7 9 1 331.53 332.33 31.54 o -6 9 1 1760.29 1812.20 285.33 o -5 9 1 479.51 458.33 47.57 o -4 9 1 65.16 50.58 21.14 o -3 9 1 221.79 195.75 39.02 o -2 9 1 3624.73 3870.04 123.01 o -1 9 1 7.40 38.33 14.81 o 0 9 1 745.03 739.46 33.07 o 1 9 1 272.77 271.59 25.84 o 2 9 1 3454.33 3707.02 125.13 o 3 9 1 0.70 -3.42 16.50 o 4 9 1 2909.60 2924.89 171.40 o 5 9 1 5.36 31.07 38.13 o 6 9 1 100.86 68.61 37.55 o 7 9 1 625.70 531.90 81.88 o 8 9 1 1106.67 1029.62 98.53 o 9 9 1 6.08 36.81 73.76 o -6 10 1 160.51 157.25 50.21 o -5 10 1 888.76 712.93 72.46 o -4 10 1 87.96 49.91 37.10 o -3 10 1 106.37 112.73 34.17 o -2 10 1 265.64 270.86 27.76 o -1 10 1 1087.60 1054.08 83.00 o 0 10 1 33.61 27.42 17.26 o 1 10 1 270.15 281.52 44.11 o 2 10 1 310.40 308.00 28.83 o 3 10 1 4.78 49.91 38.28 o 4 10 1 388.89 275.06 44.32 o 5 10 1 6.41 14.58 53.15 o 6 10 1 220.06 237.35 57.13 o -16 0 2 2445.29 2154.82 158.23 o -15 0 2 915.71 820.37 64.14 o -14 0 2 552.20 647.33 48.12 o -13 0 2 181.83 193.08 50.23 o -12 0 2 1131.21 1111.78 49.47 o -11 0 2 658.45 585.85 37.69 o -10 0 2 2022.82 2058.35 72.67 o -9 0 2 204.02 232.18 14.44 o -8 0 2 11688.44 12462.53 256.13 o -7 0 2 77.80 49.12 11.86 o -6 0 2 1172.58 1170.91 34.85 o -5 0 2 5291.30 5191.87 114.31 o -4 0 2 52060.33 54493.25 1000.22 o -3 0 2 331.56 329.15 15.59 o -2 0 2 6159.46 5320.56 132.75 o -1 0 2 342.56 -9.28 4.64 o 1 0 2 162.15 71.14 15.02 o 2 0 2 21323.15 19719.76 553.16 o 3 0 2 48.93 73.84 13.74 o 4 0 2 44.59 78.13 9.71 o 5 0 2 24.94 11.77 12.24 o 6 0 2 4994.88 4371.67 97.10 o 7 0 2 126.96 65.79 11.83 o 8 0 2 12270.57 12336.61 283.19 o 9 0 2 179.78 167.47 17.92 o 10 0 2 157.28 157.15 18.49 o 11 0 2 131.48 149.06 17.00 o 12 0 2 2616.37 2545.20 106.44 o 13 0 2 48.09 93.29 30.34 o 14 0 2 6217.14 6503.72 367.66 o 15 0 2 147.74 105.78 34.76 o -16 1 2 48.88 28.39 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