#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206964.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_2206964_Fobs loop_ _publ_author_name 'Cao, Lei' 'Xu, Duan-Jun' _publ_section_title ; Tris(1H-benzimidazole-\kN^3^)(oxydiacetato-\k^3^O,O',O'')cobalt(II) ; _journal_coeditor_code HB6272 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2127 _journal_page_last m2129 _journal_volume 61 _journal_year 2005 _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 91.257 _cell_angle_gamma 90.000 _cell_length_a 12.2152 _cell_length_b 10.3120 _cell_length_c 19.3617 _exptl_crystal_F_000 1124.00 _reflns_d_resolution_high 0.8224 _[local]_cod_data_source_file hb6272Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lei-7 in' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.50 _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 1 0 0 817.12 19.50 4.21 o 2 0 0 20319.40 21086.75 28.54 o 3 0 0 47019.27 47817.79 274.65 o 4 0 0 11830.23 12474.77 107.12 o 5 0 0 3285.93 3144.92 26.94 o 6 0 0 3787.73 3575.57 36.49 o 7 0 0 3005.00 3300.96 59.89 o 8 0 0 74.13 72.37 30.68 o 9 0 0 2.78 29.61 34.45 o 10 0 0 1515.44 1438.95 60.10 o 11 0 0 80.02 80.75 43.76 o 12 0 0 2310.26 2158.35 54.10 o 13 0 0 72.55 105.41 52.78 o 14 0 0 511.24 579.89 130.19 o 1 1 0 31517.89 30516.58 126.98 o 2 1 0 277.94 283.90 8.55 o 3 1 0 2340.33 2341.20 18.79 o 4 1 0 2043.29 2395.20 16.40 o 5 1 0 29276.83 30344.27 44.37 o 6 1 0 242.69 208.51 17.86 o 7 1 0 1942.16 1746.26 21.52 o 8 1 0 1431.35 1560.80 38.55 o 9 1 0 2101.74 1988.37 27.73 o 10 1 0 569.94 609.67 36.59 o 11 1 0 522.65 534.70 31.52 o 12 1 0 45.00 147.41 34.11 o 13 1 0 619.81 643.88 38.22 o 14 1 0 0.47 1.22 41.23 o 0 2 0 76706.92 71451.88 145.59 o 1 2 0 827.12 978.80 11.52 o 2 2 0 4730.32 4757.85 23.04 o 3 2 0 997.26 1043.73 27.30 o 4 2 0 2424.13 2355.07 16.00 o 5 2 0 9.36 4.44 15.70 o 6 2 0 4534.86 4290.89 22.45 o 7 2 0 314.23 353.79 21.88 o 8 2 0 1482.98 1344.04 32.21 o 9 2 0 247.78 268.98 25.17 o 10 2 0 442.14 492.89 31.31 o 11 2 0 439.88 497.07 35.30 o 12 2 0 1129.82 1132.33 36.51 o 13 2 0 47.38 77.65 41.60 o 14 2 0 213.11 200.64 41.82 o 1 3 0 27163.96 29074.39 44.97 o 2 3 0 1055.95 1002.69 9.46 o 3 3 0 6620.41 6569.27 62.27 o 4 3 0 834.15 765.71 13.36 o 5 3 0 1601.42 1533.21 26.44 o 6 3 0 1246.28 1330.44 17.51 o 7 3 0 1552.50 1391.81 21.58 o 8 3 0 46.28 45.20 23.02 o 9 3 0 786.69 759.61 26.35 o 10 3 0 92.91 96.15 32.27 o 11 3 0 710.62 724.50 33.63 o 12 3 0 83.09 92.17 40.36 o 13 3 0 530.67 618.04 39.14 o 14 3 0 20.59 17.28 42.37 o 0 4 0 15773.71 16785.52 29.21 o 1 4 0 21.08 25.53 9.36 o 2 4 0 24477.44 25211.21 44.87 o 3 4 0 264.32 291.22 10.79 o 4 4 0 3057.09 2974.68 15.86 o 5 4 0 978.28 1009.74 15.61 o 6 4 0 2331.50 2096.65 18.64 o 7 4 0 91.07 96.42 18.66 o 8 4 0 1635.72 1509.95 31.54 o 9 4 0 104.56 113.58 25.96 o 10 4 0 1142.91 1076.90 33.18 o 11 4 0 134.18 167.83 51.08 o 12 4 0 708.22 669.03 40.69 o 13 4 0 11.33 15.92 34.38 o 14 4 0 417.56 482.85 38.57 o 1 5 0 7485.73 7654.58 36.48 o 2 5 0 1354.45 1482.94 11.54 o 3 5 0 10905.29 11268.60 105.90 o 4 5 0 5.88 20.11 15.54 o 5 5 0 3658.51 3518.14 18.76 o 6 5 0 258.42 273.18 17.45 o 7 5 0 2438.54 2360.55 25.31 o 8 5 0 13.06 7.64 21.69 o 9 5 0 690.19 706.54 27.63 o 10 5 0 70.24 100.29 29.66 o 11 5 0 916.62 942.15 33.88 o 12 5 0 0.40 25.36 35.19 o 13 5 0 264.13 218.06 36.17 o 0 6 0 3048.21 3114.71 22.76 o 1 6 0 399.48 505.46 10.97 o 2 6 0 4735.67 4717.24 14.20 o 3 6 0 1736.51 1645.77 15.83 o 4 6 0 823.95 787.42 17.80 o 5 6 0 168.44 176.10 22.06 o 6 6 0 3105.61 2919.74 25.20 o 7 6 0 270.89 283.27 20.16 o 8 6 0 1661.06 1718.76 39.17 o 9 6 0 20.08 55.70 27.07 o 10 6 0 1620.75 1617.45 34.31 o 11 6 0 66.98 88.88 30.50 o 12 6 0 637.50 649.98 37.35 o 13 6 0 16.83 2.07 35.88 o 1 7 0 413.43 430.10 14.63 o 2 7 0 586.04 571.31 15.95 o 3 7 0 4318.09 4306.70 34.79 o 4 7 0 239.18 236.52 14.69 o 5 7 0 1444.98 1389.23 38.89 o 6 7 0 2.78 12.03 20.25 o 7 7 0 593.42 606.01 27.95 o 8 7 0 335.80 354.66 25.82 o 9 7 0 771.70 823.84 26.46 o 10 7 0 0.67 33.01 27.91 o 11 7 0 275.18 314.60 30.93 o 12 7 0 129.75 120.18 34.07 o 0 8 0 86.24 101.30 17.59 o 1 8 0 196.50 230.26 16.89 o 2 8 0 540.56 565.46 17.17 o 3 8 0 15.12 11.71 13.00 o 4 8 0 67.83 96.97 17.17 o 5 8 0 80.71 83.25 17.78 o 6 8 0 60.23 61.57 24.64 o 7 8 0 351.27 341.44 30.62 o 8 8 0 422.54 410.56 27.13 o 9 8 0 10.90 19.03 26.08 o 10 8 0 302.01 279.54 28.95 o 11 8 0 160.11 154.75 31.63 o 1 9 0 352.31 363.02 19.04 o 2 9 0 13.04 25.74 18.50 o 3 9 0 2597.10 2506.10 21.90 o 4 9 0 195.96 210.66 15.08 o 5 9 0 0.00 8.55 18.45 o 6 9 0 41.42 56.90 26.69 o 7 9 0 464.65 466.44 35.19 o 8 9 0 44.68 64.37 26.89 o 9 9 0 371.23 353.03 30.00 o 10 9 0 62.47 71.81 39.31 o 0 10 0 64.45 87.19 21.27 o 1 10 0 56.52 65.21 14.36 o 2 10 0 889.49 873.39 19.29 o 3 10 0 86.75 102.51 17.16 o 4 10 0 800.86 809.19 21.89 o 5 10 0 28.09 20.50 17.98 o 6 10 0 590.43 598.44 24.75 o 7 10 0 13.13 14.53 23.17 o 8 10 0 483.19 468.04 42.33 o 1 11 0 123.05 129.56 15.58 o 2 11 0 24.77 37.58 16.87 o 3 11 0 271.87 269.27 18.72 o 4 11 0 169.18 151.43 20.72 o 5 11 0 54.65 76.01 21.76 o 6 11 0 98.11 115.16 24.18 o 7 11 0 110.09 135.02 24.53 o 0 12 0 120.30 121.24 34.55 o 1 12 0 53.45 64.95 17.39 o 2 12 0 214.88 176.85 17.49 o 3 12 0 0.84 12.13 20.76 o 4 12 0 22.34 12.51 21.73 o -14 1 1 1.75 47.27 41.37 o -13 1 1 0.48 63.34 46.37 o -12 1 1 234.06 202.23 34.82 o -11 1 1 484.08 461.45 31.25 o -10 1 1 152.91 174.49 31.34 o -9 1 1 519.11 493.07 25.71 o -8 1 1 980.70 912.86 25.96 o -7 1 1 341.05 370.56 26.41 o -6 1 1 12.71 14.78 20.33 o -5 1 1 668.10 746.51 18.71 o -4 1 1 702.94 729.18 14.97 o -3 1 1 225.42 185.41 12.30 o -2 1 1 81.80 131.78 10.78 o -1 1 1 62.53 78.88 5.68 o 0 1 1 380.90 102.54 4.93 o 1 1 1 1140.11 976.23 9.35 o 2 1 1 686.85 796.77 10.50 o 3 1 1 15159.93 15258.00 45.19 o 4 1 1 2808.06 2821.09 28.47 o 5 1 1 0.07 -11.22 15.94 o 6 1 1 914.00 1006.61 36.53 o 7 1 1 95.32 104.59 19.40 o 8 1 1 535.98 565.49 25.75 o 9 1 1 4.01 45.61 42.27 o 10 1 1 504.38 520.59 34.73 o 11 1 1 56.41 19.92 30.86 o 12 1 1 24.13 57.24 38.78 o 13 1 1 32.05 69.45 37.52 o 14 1 1 3.06 6.64 41.33 o -14 2 1 0.05 3.84 42.11 o -13 2 1 64.53 41.47 55.61 o -12 2 1 17.91 6.08 39.90 o -11 2 1 253.69 226.21 32.19 o -10 2 1 35.12 60.18 28.74 o -9 2 1 147.89 161.70 25.40 o -8 2 1 3.13 -20.94 25.84 o -7 2 1 1351.71 1492.61 30.35 o -6 2 1 36.35 29.20 17.80 o -5 2 1 373.38 415.09 16.62 o -4 2 1 1.29 -14.20 14.20 o -3 2 1 1259.56 1166.06 13.06 o -2 2 1 18519.22 19165.47 70.18 o -1 2 1 11187.92 11338.07 52.41 o 0 2 1 8362.04 8532.10 33.32 o 1 2 1 39.28 74.99 8.29 o 2 2 1 6262.40 6541.29 49.01 o 3 2 1 99.21 125.33 15.94 o 4 2 1 2952.96 3132.77 17.91 o 5 2 1 2215.49 2496.08 17.98 o 6 2 1 235.63 225.62 19.53 o 7 2 1 1666.78 1838.53 27.89 o 8 2 1 39.61 82.35 21.82 o 9 2 1 841.76 769.23 25.78 o 10 2 1 0.12 23.02 47.40 o 11 2 1 1.48 17.59 31.01 o 12 2 1 191.17 191.16 40.36 o 13 2 1 1.44 63.70 37.36 o 14 2 1 88.03 -11.15 65.25 o -14 3 1 48.08 6.38 42.58 o -13 3 1 118.68 119.88 42.74 o -12 3 1 65.39 11.41 35.49 o -11 3 1 14.88 -4.95 32.54 o -10 3 1 7.24 -14.71 32.86 o -9 3 1 129.51 149.88 25.88 o -8 3 1 65.98 92.45 22.87 o -7 3 1 1066.07 1036.09 21.19 o -6 3 1 74.02 77.26 19.56 o -5 3 1 0.17 2.63 21.08 o -4 3 1 551.18 496.72 12.88 o -3 3 1 7164.63 7416.93 79.66 o -2 3 1 6879.48 7462.89 32.08 o -1 3 1 18465.71 18753.16 46.52 o 0 3 1 813.43 717.77 7.81 o 1 3 1 9571.14 10047.38 28.02 o 2 3 1 2099.77 2006.89 13.22 o 3 3 1 5118.95 5373.64 19.81 o 4 3 1 16.05 22.44 12.50 o 5 3 1 872.04 991.76 15.43 o 6 3 1 36.60 22.91 15.89 o 7 3 1 5.08 7.46 18.07 o 8 3 1 690.71 748.11 21.40 o 9 3 1 170.52 202.15 25.11 o 10 3 1 182.50 184.91 25.80 o 11 3 1 129.58 82.93 35.03 o 12 3 1 8.17 9.20 31.29 o 13 3 1 268.44 279.84 54.04 o 14 3 1 58.44 123.59 44.59 o -14 4 1 64.56 60.36 38.07 o -13 4 1 0.14 61.79 34.64 o -12 4 1 309.79 378.39 45.69 o -11 4 1 53.01 58.48 29.34 o -10 4 1 507.57 449.53 26.85 o -9 4 1 47.82 29.56 23.53 o -8 4 1 1189.00 1185.87 25.78 o -7 4 1 1081.96 1229.53 20.13 o -6 4 1 4488.42 4598.65 21.59 o -5 4 1 157.90 159.98 14.69 o -4 4 1 610.54 624.07 13.41 o -3 4 1 1608.47 1801.47 15.35 o -2 4 1 11990.92 12271.39 73.29 o -1 4 1 2358.89 2560.16 11.71 o 0 4 1 1.32 20.83 10.36 o 1 4 1 59.88 71.50 7.30 o 2 4 1 2.66 4.12 9.52 o 3 4 1 12.24 27.20 10.97 o 4 4 1 167.48 168.13 12.83 o 5 4 1 311.43 402.10 15.24 o 6 4 1 578.11 589.16 16.90 o 7 4 1 1290.11 1331.05 20.26 o 8 4 1 494.54 529.38 24.33 o 9 4 1 803.19 801.37 24.80 o 10 4 1 699.61 689.62 29.48 o 11 4 1 328.25 367.64 29.44 o 12 4 1 507.23 530.37 32.65 o 13 4 1 12.44 -25.01 40.15 o 14 4 1 268.74 201.02 38.62 o -13 5 1 0.55 32.56 41.39 o -12 5 1 4.27 43.80 32.42 o -11 5 1 605.85 604.25 30.68 o -10 5 1 282.62 311.52 27.30 o -9 5 1 2.26 -4.57 24.21 o -8 5 1 20.55 35.27 26.47 o -7 5 1 948.03 1004.38 23.60 o -6 5 1 160.25 180.11 18.99 o -5 5 1 287.68 269.22 15.59 o -4 5 1 190.54 220.98 13.71 o -3 5 1 6182.85 6174.06 22.56 o -2 5 1 245.50 216.42 12.52 o -1 5 1 8944.33 9632.77 33.73 o 0 5 1 334.85 349.05 11.19 o 1 5 1 897.17 978.73 15.21 o 2 5 1 95.74 99.83 9.28 o 3 5 1 737.43 757.12 12.55 o 4 5 1 2276.04 2351.74 14.55 o 5 5 1 403.33 446.07 19.02 o 6 5 1 0.81 22.25 20.17 o 7 5 1 365.96 372.47 21.27 o 8 5 1 358.98 356.66 24.49 o 9 5 1 1.21 4.63 26.11 o 10 5 1 56.22 76.40 28.11 o 11 5 1 332.98 335.90 30.19 o 12 5 1 10.95 35.01 34.71 o 13 5 1 165.37 138.55 35.30 o -13 6 1 0.26 7.70 36.40 o -12 6 1 6.36 37.38 33.97 o -11 6 1 479.47 432.97 30.59 o -10 6 1 14.59 5.01 27.73 o -9 6 1 10.87 9.83 30.08 o -8 6 1 573.17 549.33 37.82 o -7 6 1 20.04 57.80 20.19 o -6 6 1 1005.96 1054.46 19.20 o -5 6 1 39.57 46.07 17.13 o -4 6 1 290.63 282.74 18.30 o -3 6 1 1607.39 1692.33 18.51 o -2 6 1 3439.70 3496.54 21.49 o -1 6 1 0.87 -0.57 9.92 o 0 6 1 1203.84 1498.71 19.29 o 1 6 1 1.21 20.00 12.56 o 2 6 1 2.28 7.82 9.57 o 3 6 1 61.08 84.91 11.26 o 4 6 1 13.68 12.95 13.86 o 5 6 1 74.85 72.48 17.07 o 6 6 1 215.04 212.28 17.81 o 7 6 1 235.16 224.87 22.44 o 8 6 1 479.82 415.71 24.59 o 9 6 1 13.90 35.14 24.98 o 10 6 1 81.52 60.66 37.50 o 11 6 1 20.73 40.94 36.72 o 12 6 1 85.57 140.16 43.62 o 13 6 1 4.14 -11.33 35.49 o -12 7 1 6.37 35.36 33.71 o -11 7 1 147.32 130.64 30.48 o -10 7 1 370.23 349.25 28.43 o -9 7 1 13.87 -6.15 25.59 o -8 7 1 42.88 4.98 23.24 o -7 7 1 1102.43 1089.39 29.26 o -6 7 1 488.91 495.48 34.54 o -5 7 1 151.50 162.28 18.84 o -4 7 1 101.84 111.66 15.97 o -3 7 1 2884.78 2704.96 17.85 o -2 7 1 350.33 377.51 12.01 o -1 7 1 29.00 21.46 12.59 o 0 7 1 295.57 313.69 11.82 o 1 7 1 789.79 830.16 15.05 o 2 7 1 172.05 189.77 11.15 o 3 7 1 22.09 15.53 12.52 o 4 7 1 759.60 765.52 14.81 o 5 7 1 23.90 15.53 17.89 o 6 7 1 169.12 175.52 23.35 o 7 7 1 686.31 624.89 26.27 o 8 7 1 163.78 196.05 25.38 o 9 7 1 72.74 98.94 25.35 o 10 7 1 176.77 220.36 28.04 o 11 7 1 187.06 205.58 33.89 o 12 7 1 34.54 51.66 34.22 o -11 8 1 49.02 102.68 31.45 o -10 8 1 92.83 142.21 39.94 o -9 8 1 92.90 98.65 26.53 o -8 8 1 316.07 372.80 48.88 o -7 8 1 117.24 134.93 24.68 o -6 8 1 15.56 5.66 21.90 o -5 8 1 23.44 42.89 22.87 o -4 8 1 1480.16 1452.13 22.62 o -3 8 1 259.79 300.04 21.47 o -2 8 1 1722.69 1806.99 20.92 o -1 8 1 4.28 21.90 12.50 o 0 8 1 1558.23 1625.92 15.07 o 1 8 1 71.93 63.39 13.08 o 2 8 1 798.97 794.20 22.30 o 3 8 1 498.48 463.74 13.65 o 4 8 1 44.93 52.06 17.94 o 5 8 1 1060.22 1038.60 18.30 o 6 8 1 724.41 754.64 21.86 o 7 8 1 257.12 276.76 23.36 o 8 8 1 139.72 161.63 25.50 o 9 8 1 35.14 44.87 28.26 o 10 8 1 29.71 34.63 28.27 o 11 8 1 119.51 131.26 31.13 o -10 9 1 35.72 26.13 32.41 o -9 9 1 598.69 553.02 30.81 o -8 9 1 0.67 -40.75 40.90 o -7 9 1 1554.04 1489.28 40.93 o -6 9 1 94.48 112.51 21.33 o -5 9 1 656.78 631.79 26.91 o -4 9 1 1352.59 1256.10 24.03 o -3 9 1 346.82 350.49 14.50 o -2 9 1 244.05 237.41 15.36 o -1 9 1 1.06 23.83 28.70 o 0 9 1 62.28 58.53 12.87 o 1 9 1 111.75 124.65 12.83 o 2 9 1 278.47 306.33 14.86 o 3 9 1 54.13 63.77 23.28 o 4 9 1 53.83 56.78 14.52 o 5 9 1 846.18 834.80 23.48 o 6 9 1 604.22 578.83 20.36 o 7 9 1 530.84 494.41 23.95 o 8 9 1 56.46 53.24 46.15 o 9 9 1 677.44 699.73 35.87 o 10 9 1 0.01 3.11 33.30 o -8 10 1 99.49 78.16 37.01 o -7 10 1 38.21 73.21 23.99 o -6 10 1 1084.75 1069.01 34.65 o -5 10 1 21.92 44.91 19.98 o -4 10 1 620.27 610.76 19.53 o -3 10 1 79.05 68.92 16.85 o -2 10 1 219.27 217.42 15.86 o -1 10 1 19.29 38.52 15.67 o 0 10 1 2170.53 2069.10 23.18 o 1 10 1 219.80 240.31 15.52 o 2 10 1 317.13 328.00 17.86 o 3 10 1 12.32 20.58 17.06 o 4 10 1 716.56 708.63 28.37 o 5 10 1 77.99 78.66 20.77 o 6 10 1 1115.70 1049.15 22.75 o 7 10 1 16.12 45.90 25.04 o 8 10 1 348.94 345.78 24.53 o -7 11 1 13.71 32.74 22.57 o -6 11 1 1.44 48.92 22.57 o -5 11 1 503.57 420.61 20.23 o -4 11 1 24.24 60.94 20.17 o -3 11 1 204.30 218.50 18.62 o -2 11 1 45.51 33.50 17.49 o -1 11 1 667.17 638.14 19.02 o 0 11 1 67.02 79.68 17.65 o 1 11 1 287.74 265.00 15.96 o 2 11 1 39.92 37.98 15.57 o 3 11 1 59.17 84.50 18.20 o 4 11 1 13.26 37.09 19.02 o 5 11 1 520.34 472.87 23.91 o 6 11 1 0.23 8.47 19.66 o 7 11 1 139.05 119.81 25.94 o -4 12 1 60.12 85.17 27.93 o -3 12 1 21.72 37.58 23.85 o -2 12 1 0.91 21.49 17.69 o -1 12 1 58.13 77.52 17.75 o 0 12 1 255.84 253.93 18.53 o 1 12 1 45.96 33.28 24.17 o 2 12 1 84.82 119.42 24.53 o 3 12 1 11.90 45.41 25.39 o 4 12 1 95.47 133.46 25.44 o -14 0 2 399.33 352.62 60.30 o -13 0 2 50.11 17.97 68.38 o -12 0 2 1525.69 1470.53 114.72 o -11 0 2 267.61 227.42 43.88 o -10 0 2 1991.20 1899.88 44.32 o -9 0 2 195.15 305.29 44.73 o -8 0 2 254.97 278.38 31.23 o -7 0 2 1238.87 1161.48 29.71 o -6 0 2 14156.85 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