#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/41/2204175.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_2204175_Fobs loop_ _publ_author_name 'Cao, Lei' 'Li, Ning' 'Xu, Duan-Jun' _publ_section_title ; Bis(1H-benzimidazole-\kN^3^)(oxydiacetato-\k^3^O,O',O'')zinc(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1248 _journal_page_last m1250 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.783 _cell_angle_gamma 90.000 _cell_length_a 25.0486 _cell_length_b 7.0568 _cell_length_c 21.4202 _exptl_crystal_F_000 1776.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file hb6076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f40711a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.09 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 9372.26 9633.79 194.73 o 4 0 0 48061.13 48432.14 957.92 o 6 0 0 77361.78 74654.12 1473.66 o 8 0 0 914.11 771.91 25.98 o 10 0 0 269.56 259.20 18.01 o 12 0 0 6670.33 6296.25 136.52 o 14 0 0 16134.53 16496.03 338.84 o 16 0 0 4404.41 4430.28 104.10 o 18 0 0 6863.55 6662.96 221.66 o 20 0 0 758.05 591.21 51.57 o 22 0 0 3393.08 3057.68 127.23 o 24 0 0 1163.01 987.69 69.97 o 26 0 0 3962.59 3678.09 154.72 o 28 0 0 491.78 433.45 63.71 o 1 1 0 63824.19 58920.98 1267.61 o 3 1 0 13455.23 13253.16 166.85 o 5 1 0 3729.25 3833.69 59.26 o 7 1 0 12056.19 12877.41 185.56 o 9 1 0 2789.66 2798.40 46.44 o 11 1 0 22857.46 22330.38 319.03 o 13 1 0 158.11 169.06 26.45 o 15 1 0 16713.26 16255.63 237.18 o 17 1 0 1233.89 1142.83 60.96 o 19 1 0 7289.41 7007.96 131.84 o 21 1 0 41.47 95.47 25.24 o 23 1 0 635.43 559.87 39.07 o 25 1 0 4098.87 3979.25 268.49 o 27 1 0 344.30 361.79 43.44 o 0 2 0 24903.28 25547.14 719.01 o 2 2 0 6066.31 6072.24 89.62 o 4 2 0 34696.37 34709.87 482.71 o 6 2 0 162.04 127.67 12.34 o 8 2 0 29476.99 30410.95 431.25 o 10 2 0 23365.25 23765.60 339.81 o 12 2 0 3161.26 3119.40 54.05 o 14 2 0 29124.90 29347.35 488.19 o 16 2 0 8.58 43.98 41.71 o 18 2 0 9102.92 8965.65 164.65 o 20 2 0 2199.55 2362.59 73.19 o 22 2 0 4692.67 4424.23 119.84 o 24 2 0 41.99 74.58 29.63 o 26 2 0 2864.20 2713.92 176.62 o 1 3 0 7241.39 7251.08 154.59 o 3 3 0 17217.59 16623.01 236.25 o 5 3 0 3901.68 3777.11 60.47 o 7 3 0 13949.00 13635.79 176.47 o 9 3 0 8527.61 9044.17 137.35 o 11 3 0 15890.65 15259.23 225.04 o 13 3 0 585.51 633.58 28.71 o 15 3 0 7916.83 7846.75 146.13 o 17 3 0 494.70 470.73 27.04 o 19 3 0 121.49 219.15 23.03 o 21 3 0 776.60 824.55 89.88 o 23 3 0 972.86 999.19 67.22 o 25 3 0 4.60 -7.98 31.19 o 0 4 0 19089.32 18306.06 529.96 o 2 4 0 1489.46 1615.25 38.48 o 4 4 0 30063.65 31248.14 505.59 o 6 4 0 1428.94 1448.02 31.78 o 8 4 0 2416.08 2369.79 46.76 o 10 4 0 625.36 623.04 24.00 o 12 4 0 4788.14 4928.97 135.57 o 14 4 0 1995.77 2002.79 134.34 o 16 4 0 24.92 40.26 21.24 o 18 4 0 3929.09 4160.99 92.61 o 20 4 0 314.28 328.30 29.62 o 22 4 0 531.05 676.62 51.76 o 24 4 0 146.34 207.25 56.50 o 1 5 0 1334.20 1225.09 56.00 o 3 5 0 9038.68 8490.75 149.68 o 5 5 0 49.22 59.53 24.02 o 7 5 0 4876.97 4711.12 93.65 o 9 5 0 77.95 82.99 21.62 o 11 5 0 9061.06 9291.30 171.98 o 13 5 0 958.06 979.03 38.23 o 15 5 0 5963.41 5835.32 164.68 o 17 5 0 2845.48 2965.07 193.31 o 19 5 0 3416.55 3448.89 104.24 o 21 5 0 622.63 591.22 60.87 o 23 5 0 25.16 22.10 41.90 o 0 6 0 202.09 140.31 34.89 o 2 6 0 2332.27 2356.14 73.00 o 4 6 0 2132.41 2058.38 108.93 o 6 6 0 176.02 174.56 45.13 o 8 6 0 5523.26 5372.80 135.48 o 10 6 0 405.79 417.50 34.41 o 12 6 0 497.85 527.66 39.42 o 14 6 0 1275.84 1289.01 71.39 o 16 6 0 501.14 462.01 42.50 o 18 6 0 648.80 834.63 52.39 o 20 6 0 7.91 -20.40 34.65 o 1 7 0 3018.17 2942.29 87.61 o 3 7 0 2583.42 2563.05 102.58 o 5 7 0 712.81 686.65 42.35 o 7 7 0 816.37 844.91 68.07 o 9 7 0 10.09 26.14 29.53 o 11 7 0 1191.73 1249.15 59.97 o 13 7 0 5.36 51.05 42.57 o 15 7 0 590.33 623.09 50.23 o 0 8 0 308.01 191.32 53.47 o 2 8 0 294.80 283.32 38.71 o 4 8 0 0.08 -1.15 33.48 o 6 8 0 3.22 0.19 49.30 o 8 8 0 267.63 277.97 64.47 o -27 1 1 0.05 11.41 36.78 o -25 1 1 5.87 19.21 28.72 o -23 1 1 204.46 188.97 30.34 o -21 1 1 21.07 35.52 23.14 o -19 1 1 807.14 928.47 33.24 o -17 1 1 110.96 106.24 21.52 o -15 1 1 555.39 651.35 51.95 o -13 1 1 168.55 198.44 14.01 o -11 1 1 38.15 52.33 16.31 o -9 1 1 350.30 324.44 14.79 o -7 1 1 22249.77 23157.44 327.95 o -5 1 1 94410.34 88693.53 2560.71 o -3 1 1 4820.94 4448.64 65.28 o -1 1 1 1752.61 1825.16 33.14 o 1 1 1 13459.98 13445.48 219.62 o 3 1 1 5477.94 5513.01 81.37 o 5 1 1 33908.84 34585.89 508.92 o 7 1 1 22166.38 22774.33 322.72 o 9 1 1 2151.18 2253.93 38.69 o 11 1 1 1468.32 1468.64 29.23 o 13 1 1 429.93 443.17 17.12 o 15 1 1 5422.97 5537.96 197.20 o 17 1 1 1139.54 1203.30 36.57 o 19 1 1 258.22 229.57 29.20 o 21 1 1 365.28 345.72 31.83 o 23 1 1 96.04 142.01 30.16 o 25 1 1 387.11 431.30 40.58 o 27 1 1 141.27 151.68 40.23 o -28 2 1 0.47 -4.36 41.62 o -26 2 1 28.51 13.43 32.77 o -24 2 1 2524.62 2384.35 173.40 o -22 2 1 895.57 862.92 81.06 o -20 2 1 132.17 162.89 22.00 o -18 2 1 176.27 200.26 21.60 o -16 2 1 2.99 1.60 18.04 o -14 2 1 6943.13 6965.74 108.79 o -12 2 1 3961.56 3937.96 65.69 o -10 2 1 837.25 897.68 26.83 o -8 2 1 16022.44 17691.16 254.48 o -6 2 1 2945.95 3088.07 49.46 o -4 2 1 9.89 23.18 11.63 o -2 2 1 701.19 536.20 17.68 o 0 2 1 431.35 342.89 19.51 o 2 2 1 9611.39 10464.44 149.31 o 4 2 1 10534.31 11243.64 143.90 o 6 2 1 10385.43 10599.84 155.05 o 8 2 1 4949.09 5181.82 80.90 o 10 2 1 3585.86 3378.32 56.73 o 12 2 1 799.74 856.71 22.51 o 14 2 1 12.07 21.34 16.77 o 16 2 1 30.04 26.98 17.79 o 18 2 1 1975.92 2138.48 54.47 o 20 2 1 263.42 181.77 28.06 o 22 2 1 1503.91 1449.31 59.85 o 24 2 1 192.65 208.56 44.94 o 26 2 1 12.61 43.98 36.88 o -27 3 1 578.58 529.59 74.33 o -25 3 1 61.51 62.49 33.44 o -23 3 1 3073.37 2979.72 75.33 o -21 3 1 86.63 77.86 21.82 o -19 3 1 1592.28 1483.31 69.02 o -17 3 1 17.21 4.76 52.14 o -15 3 1 2189.90 2288.86 56.79 o -13 3 1 3419.92 3617.49 64.48 o -11 3 1 275.90 332.57 19.71 o -9 3 1 1658.32 1840.49 47.12 o -7 3 1 6275.85 6384.78 96.88 o -5 3 1 2394.22 2439.83 62.86 o -3 3 1 8217.14 8613.95 145.51 o -1 3 1 9248.82 9013.25 151.99 o 1 3 1 37.57 66.13 18.68 o 3 3 1 1236.94 1179.73 25.31 o 5 3 1 3638.58 3811.64 56.10 o 7 3 1 5682.47 6087.22 95.43 o 9 3 1 6619.63 6755.02 105.95 o 11 3 1 87.71 62.27 23.89 o 13 3 1 1309.65 1383.34 40.58 o 15 3 1 1384.18 1354.24 145.24 o 17 3 1 2950.33 2850.09 81.34 o 19 3 1 46.60 24.85 20.87 o 21 3 1 2127.41 1994.55 96.61 o 23 3 1 12.64 -26.39 26.39 o 25 3 1 116.76 149.51 37.98 o -24 4 1 29.56 93.36 34.28 o -22 4 1 88.90 124.48 30.75 o -20 4 1 1812.51 1860.73 68.32 o -18 4 1 77.81 98.81 31.76 o -16 4 1 135.20 181.09 23.63 o -14 4 1 10.90 9.67 43.80 o -12 4 1 3924.39 4060.53 111.11 o -10 4 1 8.48 -6.79 17.63 o -8 4 1 2261.52 2078.82 57.23 o -6 4 1 347.28 300.01 18.27 o -4 4 1 26315.59 27755.62 451.05 o -2 4 1 951.60 867.58 29.96 o 0 4 1 3306.61 3143.78 79.03 o 2 4 1 19484.99 20147.65 330.01 o 4 4 1 227.89 409.81 18.09 o 6 4 1 5762.88 5925.79 95.33 o 8 4 1 462.21 398.86 20.02 o 10 4 1 895.83 771.58 64.28 o 12 4 1 2.13 -6.78 18.81 o 14 4 1 139.26 186.02 23.64 o 16 4 1 710.30 653.99 46.17 o 18 4 1 175.70 206.40 29.86 o 20 4 1 131.79 160.18 27.44 o 22 4 1 587.33 674.41 62.48 o 24 4 1 1687.07 1710.68 105.99 o -23 5 1 918.69 1078.60 60.22 o -21 5 1 0.00 30.46 31.19 o -19 5 1 2199.33 2236.90 82.20 o -17 5 1 73.98 125.43 48.07 o -15 5 1 971.21 1080.61 50.12 o -13 5 1 154.70 152.01 26.82 o -11 5 1 130.71 145.06 23.98 o -9 5 1 1336.40 1292.87 34.79 o -7 5 1 653.38 667.94 74.14 o -5 5 1 10065.92 10090.91 219.86 o -3 5 1 1369.88 1450.20 39.06 o -1 5 1 11689.43 11454.03 273.07 o 1 5 1 22.06 8.14 13.73 o 3 5 1 5858.52 5551.97 130.09 o 5 5 1 2.54 31.60 23.08 o 7 5 1 6749.41 6405.84 260.24 o 9 5 1 2768.59 2794.23 66.00 o 11 5 1 23.93 81.22 21.36 o 13 5 1 6679.95 6733.94 156.81 o 15 5 1 154.16 207.22 43.71 o 17 5 1 255.60 361.20 34.59 o 19 5 1 49.89 49.27 30.04 o 21 5 1 1727.14 1830.40 73.66 o -20 6 1 173.09 189.19 40.75 o -18 6 1 1063.75 929.57 54.41 o -16 6 1 2178.42 2198.84 79.60 o -14 6 1 308.97 344.02 36.01 o -12 6 1 5899.97 6288.53 157.67 o -10 6 1 887.40 892.82 45.42 o -8 6 1 487.76 410.27 34.72 o -6 6 1 120.95 110.54 26.41 o -4 6 1 1737.65 1627.25 92.34 o -2 6 1 306.84 345.04 47.59 o 0 6 1 226.62 243.55 22.05 o 2 6 1 2419.79 2456.96 58.52 o 4 6 1 3137.79 2951.84 83.68 o 6 6 1 3136.14 3084.48 86.76 o 8 6 1 0.48 27.99 24.47 o 10 6 1 7657.22 7785.09 185.36 o 12 6 1 193.31 257.24 33.21 o 14 6 1 5002.22 5111.56 136.56 o 16 6 1 70.35 110.23 34.02 o 18 6 1 141.29 160.26 37.64 o -15 7 1 1582.51 1775.67 75.53 o -13 7 1 2311.89 2471.24 86.90 o -11 7 1 3184.72 3099.58 97.64 o -9 7 1 2275.29 2357.56 80.51 o -7 7 1 142.38 147.90 35.66 o -5 7 1 1763.54 1703.77 78.03 o -3 7 1 1934.63 1976.03 80.77 o -1 7 1 3210.26 3278.79 170.46 o 1 7 1 395.89 395.51 34.02 o 3 7 1 11901.17 11347.43 262.52 o 5 7 1 8.04 10.46 53.38 o 7 7 1 1691.86 1844.60 67.92 o 9 7 1 2233.31 2084.47 74.70 o 11 7 1 746.82 775.03 48.73 o 13 7 1 2172.78 2295.89 83.04 o 15 7 1 189.75 194.20 39.21 o -8 8 1 1728.08 1671.05 105.42 o -6 8 1 46.01 38.49 48.73 o -4 8 1 2219.06 2403.93 84.72 o -2 8 1 1048.78 1085.67 55.70 o 0 8 1 1099.12 1040.51 54.43 o 2 8 1 1049.06 1001.38 53.60 o 4 8 1 724.71 639.56 68.26 o 6 8 1 2436.28 2443.72 125.71 o 8 8 1 351.02 469.86 69.78 o -28 0 2 1674.37 1795.43 103.91 o -26 0 2 11.83 2.09 38.87 o -24 0 2 4298.11 3957.01 156.81 o -22 0 2 2457.01 2224.33 101.82 o -20 0 2 3293.98 2943.72 118.32 o -18 0 2 3524.57 3500.80 87.79 o -16 0 2 4792.22 4680.75 109.22 o -14 0 2 12638.90 11972.65 250.29 o -12 0 2 3175.37 3011.22 72.43 o -10 0 2 31282.89 30783.46 615.67 o -8 0 2 50535.95 51920.24 1029.40 o -6 0 2 101445.84 98709.40 1947.50 o -4 0 2 33322.58 33075.87 656.82 o -2 0 2 121308.88 115094.31 2617.21 o 0 0 2 387.15 617.41 97.18 o 2 0 2 48430.90 47777.02 946.56 o 4 0 2 600.58 505.32 17.07 o 6 0 2 7978.55 6863.19 142.40 o 8 0 2 2716.31 2602.99 60.30 o 10 0 2 8805.50 8760.44 183.16 o 12 0 2 9071.10 8866.05 187.53 o 14 0 2 3290.75 3079.67 75.47 o 16 0 2 1773.20 1556.14 75.47 o 18 0 2 1860.31 1599.94 79.64 o 20 0 2 10708.41 10867.60 346.23 o 22 0 2 31.95 50.25 36.41 o 24 0 2 7249.75 7184.39 253.13 o 26 0 2 539.71 537.74 68.45 o -29 1 2 165.21 131.43 45.37 o -27 1 2 2088.84 2056.85 77.96 o -25 1 2 1162.14 1165.89 101.63 o -23 1 2 2893.49 2682.65 133.58 o -21 1 2 107.16 89.14 33.28 o -19 1 2 4136.67 3842.14 80.35 o -17 1 2 12102.07 11674.23 175.03 o -15 1 2 4924.72 4949.02 80.58 o -13 1 2 8052.76 7570.76 115.50 o -11 1 2 2376.50 2412.16 43.04 o -9 1 2 713.76 628.82 18.03 o -7 1 2 85307.87 84853.48 1195.79 o -5 1 2 93408.21 88327.27 2211.82 o -3 1 2 686.15 685.80 17.39 o -1 1 2 20257.66 19958.99 319.55 o 1 1 2 46071.33 46480.40 650.39 o 3 1 2 71531.34 72912.13 1019.87 o 5 1 2 53084.38 52890.84 1048.17 o 7 1 2 14281.83 14357.64 239.96 o 9 1 2 53020.43 52151.55 732.79 o 11 1 2 3289.72 3258.23 53.90 o 13 1 2 5157.58 4791.34 76.78 o 15 1 2 501.93 546.70 24.89 o 17 1 2 13707.53 13401.40 233.58 o 19 1 2 474.61 473.30 33.69 o 21 1 2 3439.78 3380.68 97.67 o 23 1 2 2142.96 1992.76 72.00 o 25 1 2 2606.42 2481.33 98.69 o 27 1 2 990.78 964.77 59.30 o -28 2 2 3475.84 3430.05 114.15 o -26 2 2 206.86 233.00 37.56 o -24 2 2 3371.19 3213.69 103.34 o -22 2 2 285.91 276.21 61.05 o -20 2 2 6393.34 6214.71 121.42 o -18 2 2 905.99 942.02 59.82 o -16 2 2 15675.31 15980.03 274.44 o -14 2 2 2310.16 2330.95 44.84 o -12 2 2 5537.71 5165.33 82.59 o -10 2 2 17956.77 18848.17 271.97 o -8 2 2 18446.15 18381.49 264.26 o -6 2 2 23928.68 23385.70 328.12 o -4 2 2 224.39 219.97 12.67 o -2 2 2 15353.66 14817.06 241.17 o 0 2 2 5412.80 5202.27 89.65 o 2 2 2 9284.75 9516.91 139.05 o 4 2 2 105.76 92.32 11.71 o 6 2 2 29494.24 28671.06 406.31 o 8 2 2 25095.72 27328.66 388.61 o 10 2 2 31215.65 32018.69 454.71 o 12 2 2 22301.89 21574.12 362.23 o 14 2 2 312.97 204.58 30.34 o 16 2 2 15411.06 15108.17 261.95 o 18 2 2 2479.75 2473.57 60.87 o 20 2 2 1710.23 1577.29 85.70 o 22 2 2 28.64 18.74 28.06 o 24 2 2 1399.52 1437.59 64.89 o 26 2 2 67.47 92.85 36.92 o -27 3 2 821.08 920.00 87.60 o -25 3 2 353.71 398.56 60.87 o -23 3 2 825.22 796.67 99.64 o -21 3 2 1185.72 1292.27 53.57 o -19 3 2 1087.55 1133.36 40.48 o -17 3 2 6487.99 6853.59 165.44 o -15 3 2 459.52 549.26 69.02 o -13 3 2 7072.04 6520.43 104.91 o -11 3 2 135.90 157.81 19.62 o -9 3 2 36106.78 37316.63 609.82 o -7 3 2 1325.16 1678.67 33.53 o -5 3 2 13219.86 12630.58 182.27 o -3 3 2 22112.03 23716.71 384.68 o -1 3 2 22254.37 22091.53 358.69 o 1 3 2 5642.44 5162.71 113.94 o 3 3 2 12570.93 12567.57 180.67 o 5 3 2 9038.53 8536.02 112.78 o 7 3 2 11604.57 11992.49 207.07 o 9 3 2 26787.56 28108.91 402.48 o 11 3 2 1774.59 1762.93 52.62 o 13 3 2 4921.59 4773.36 96.15 o 15 3 2 1222.60 1217.77 105.52 o 17 3 2 1062.24 918.41 35.46 o 19 3 2 661.11 605.68 31.32 o 21 3 2 1806.71 1888.42 71.32 o 23 3 2 690.31 719.38 58.78 o 25 3 2 441.79 488.43 72.24 o -24 4 2 751.92 798.17 52.12 o -22 4 2 22.31 23.32 33.94 o -20 4 2 2839.01 2953.76 90.98 o -18 4 2 350.65 392.14 38.30 o -16 4 2 1139.90 1147.29 41.71 o -14 4 2 4844.66 4808.76 99.05 o -12 4 2 1137.41 1147.41 32.36 o -10 4 2 4997.72 4952.10 111.68 o -8 4 2 8007.64 8622.26 130.35 o -6 4 2 6694.99 6438.38 115.60 o -4 4 2 10133.84 10170.26 174.12 o -2 4 2 27174.64 27529.01 447.81 o 0 4 2 594.29 480.73 30.51 o 2 4 2 9450.59 9176.07 156.51 o 4 4 2 41.97 41.58 13.92 o 6 4 2 11596.08 11358.13 170.88 o 8 4 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