#------------------------------------------------------------------------------ #$Date: 2012-01-03 14:54:16 +0200 (Tue, 03 Jan 2012) $ #$Revision: 31968 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232839.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_2232839_Fobs loop_ _publ_author_name 'Xiao, Zuo-an' 'Jiang, Ting-ting' _publ_section_title ; Aqua{tris[(1H-benzimidazol-2-yl-\kN^3^)methyl]amine}zinc 5-(dimethylamino)naphthalene-1-sulfonate perchlorate 2.5-hydrate ; _journal_coeditor_code LH5361 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1755 _journal_volume 67 _journal_year 2011 _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 100.242 _cell_angle_gamma 90.000 _cell_length_a 26.3275 _cell_length_b 12.4462 _cell_length_c 25.1663 _exptl_crystal_F_000 3672.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file lh5361Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090219am in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 867.14 _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 4 0 0 55664.23 48698.45 1030.72 o 6 0 0 38086.78 29055.97 5781.36 o 8 0 0 128266.80 118414.02 3036.51 o 10 0 0 8989.61 6628.35 192.15 o 12 0 0 287.15 122.24 44.53 o 14 0 0 70.13 185.04 56.70 o 16 0 0 12804.75 14153.88 376.01 o 18 0 0 811.35 570.10 95.67 o 20 0 0 7377.23 6718.00 259.83 o 22 0 0 25784.74 26373.87 639.61 o 24 0 0 3933.14 3991.90 249.77 o 26 0 0 1570.08 1878.58 208.82 o 28 0 0 689.16 663.70 165.44 o 30 0 0 1048.02 1431.47 217.23 o 1 1 0 2978.83 3341.74 297.83 o 3 1 0 2917.30 1283.08 311.11 o 5 1 0 21868.75 18872.64 297.15 o 7 1 0 27667.56 32695.70 2525.49 o 9 1 0 11067.72 8980.38 1897.40 o 11 1 0 126.87 98.21 45.63 o 13 1 0 10171.60 8389.28 321.71 o 15 1 0 15686.55 12877.61 862.12 o 17 1 0 6260.14 5835.96 172.97 o 19 1 0 1727.51 1569.41 96.70 o 21 1 0 1002.29 1089.07 91.77 o 23 1 0 987.99 1160.58 108.14 o 25 1 0 154.97 63.01 76.59 o 27 1 0 146.66 175.04 92.60 o 29 1 0 44.35 103.93 84.74 o 0 2 0 10953.38 21345.64 1577.65 o 2 2 0 10588.81 6550.82 1084.37 o 4 2 0 114034.18 110265.57 2722.46 o 6 2 0 1469.64 2193.54 450.22 o 8 2 0 23993.37 23240.87 2559.84 o 10 2 0 1207.71 914.27 58.73 o 12 2 0 471.69 432.23 45.60 o 14 2 0 6208.62 3604.33 124.78 o 16 2 0 5443.36 4029.08 176.07 o 18 2 0 20081.72 14832.64 2145.82 o 20 2 0 1106.81 666.05 144.02 o 22 2 0 4256.49 3070.53 552.87 o 24 2 0 160.99 90.53 60.55 o 26 2 0 326.90 373.38 86.84 o 28 2 0 147.27 143.27 100.18 o 30 2 0 872.11 1001.43 161.75 o 1 3 0 16089.62 18144.38 638.98 o 3 3 0 3502.09 3777.29 503.87 o 5 3 0 7977.98 9587.50 266.74 o 7 3 0 45949.58 50486.57 952.71 o 9 3 0 3785.97 4410.55 597.27 o 11 3 0 54086.28 45997.71 8113.92 o 13 3 0 3420.54 2545.80 311.44 o 15 3 0 41230.93 42042.03 1811.34 o 17 3 0 25.06 22.98 36.09 o 19 3 0 562.94 421.02 60.23 o 21 3 0 48.05 0.00 49.81 o 23 3 0 1191.65 1555.08 125.20 o 25 3 0 97.26 146.69 78.61 o 27 3 0 189.45 285.30 106.41 o 29 3 0 341.47 526.55 167.21 o 0 4 0 9904.39 11108.03 196.63 o 2 4 0 12745.24 16076.31 280.98 o 4 4 0 194.55 475.74 81.62 o 6 4 0 27663.71 31913.40 1466.62 o 8 4 0 895.75 966.30 53.72 o 10 4 0 1188.95 1088.08 62.57 o 12 4 0 81.06 163.58 36.19 o 14 4 0 1030.40 697.61 151.45 o 16 4 0 2005.01 1363.49 254.33 o 18 4 0 149.10 63.00 38.85 o 20 4 0 7803.99 8209.00 380.77 o 22 4 0 2364.62 1901.24 177.98 o 24 4 0 558.85 513.36 102.60 o 26 4 0 447.50 230.86 93.64 o 28 4 0 282.00 311.72 143.91 o 1 5 0 7224.05 9472.63 136.55 o 3 5 0 32109.95 37919.37 575.30 o 5 5 0 20881.44 22820.87 436.13 o 7 5 0 49706.81 42025.17 6084.18 o 9 5 0 6426.98 6114.23 203.06 o 11 5 0 3883.39 4779.93 182.51 o 13 5 0 346.34 422.94 54.12 o 15 5 0 3386.04 3015.58 112.39 o 17 5 0 1750.05 1726.95 110.50 o 19 5 0 1264.84 1413.05 128.63 o 21 5 0 948.87 936.11 142.36 o 23 5 0 630.15 364.20 78.96 o 25 5 0 126.51 104.08 102.10 o 27 5 0 29.24 91.46 116.59 o 29 5 0 401.91 337.86 161.12 o 0 6 0 34999.32 36698.37 589.76 o 2 6 0 1660.43 1340.05 65.68 o 4 6 0 40946.95 52073.78 1133.49 o 6 6 0 53.76 55.91 26.04 o 8 6 0 283.40 387.92 79.78 o 10 6 0 1625.48 2139.03 122.82 o 12 6 0 1321.33 1178.07 74.77 o 14 6 0 20.16 3.34 35.89 o 16 6 0 540.74 616.22 80.17 o 18 6 0 970.05 980.59 112.16 o 20 6 0 3680.70 3314.12 182.56 o 22 6 0 1277.08 1693.81 182.52 o 24 6 0 1605.34 1546.08 183.65 o 26 6 0 160.57 50.36 114.60 o 28 6 0 6.35 8.71 120.93 o 1 7 0 5255.82 5098.23 133.09 o 3 7 0 9894.31 11522.40 179.88 o 5 7 0 8329.27 6411.49 850.33 o 7 7 0 744.74 595.26 55.80 o 9 7 0 506.20 323.24 73.58 o 11 7 0 4092.94 3860.92 147.21 o 13 7 0 418.76 365.43 67.48 o 15 7 0 4184.32 3948.80 153.59 o 17 7 0 61.29 143.87 69.82 o 19 7 0 2644.50 2688.07 170.66 o 21 7 0 724.73 877.01 154.36 o 23 7 0 83.61 80.97 105.14 o 25 7 0 160.34 134.08 119.91 o 27 7 0 337.88 295.21 145.09 o 0 8 0 3891.76 4850.81 196.03 o 2 8 0 2300.26 2733.98 109.36 o 4 8 0 112.21 194.03 43.39 o 6 8 0 7691.23 7946.48 213.57 o 8 8 0 5458.83 4511.06 151.89 o 10 8 0 122.05 60.62 36.21 o 12 8 0 1115.67 1132.80 99.44 o 14 8 0 1579.88 1750.13 119.99 o 16 8 0 522.22 626.15 102.01 o 18 8 0 422.03 648.31 134.60 o 20 8 0 517.37 689.17 142.28 o 22 8 0 318.65 127.48 115.12 o 24 8 0 288.29 385.23 137.99 o 1 9 0 3990.08 3688.95 132.66 o 3 9 0 20309.48 20678.78 526.21 o 5 9 0 6379.63 5671.86 695.26 o 7 9 0 13431.96 12271.40 990.25 o 9 9 0 4516.55 4840.73 211.46 o 11 9 0 10418.12 6461.87 1216.61 o 13 9 0 254.77 249.65 70.18 o 15 9 0 11580.67 11130.65 401.17 o 17 9 0 1144.49 1325.88 173.00 o 19 9 0 8497.46 8491.31 345.74 o 21 9 0 136.23 103.09 111.27 o 23 9 0 902.22 1277.40 198.24 o 0 10 0 7051.60 8054.75 374.61 o 2 10 0 400.79 204.49 66.72 o 4 10 0 2163.85 1642.94 125.08 o 6 10 0 259.52 302.89 96.45 o 8 10 0 41.11 0.00 49.09 o 10 10 0 1706.44 1859.08 129.20 o 12 10 0 954.36 927.89 231.74 o 14 10 0 304.89 266.67 89.05 o 16 10 0 1189.03 1173.65 168.99 o 18 10 0 1746.50 2064.45 215.26 o 20 10 0 161.25 57.73 121.64 o 22 10 0 365.18 643.31 161.86 o 1 11 0 669.57 928.20 128.21 o 3 11 0 2345.43 2153.00 171.37 o 5 11 0 509.87 544.23 87.87 o 7 11 0 6300.27 5862.94 227.60 o 9 11 0 659.01 631.05 95.64 o 11 11 0 3500.20 3917.44 199.72 o 13 11 0 1659.02 1611.94 303.21 o 15 11 0 5376.27 5283.99 286.43 o 17 11 0 63.68 234.08 127.71 o 19 11 0 961.47 971.76 176.93 o 0 12 0 11122.22 11299.08 722.50 o 2 12 0 1272.74 1522.20 164.53 o 4 12 0 4347.85 4493.38 235.06 o 6 12 0 4.41 39.22 63.65 o 8 12 0 6560.69 6355.23 390.92 o 10 12 0 1584.18 1377.32 152.64 o 12 12 0 3729.36 3334.86 213.75 o 14 12 0 944.17 1038.45 177.47 o 16 12 0 1044.31 1196.14 190.60 o 18 12 0 2105.16 2257.20 244.62 o 1 13 0 0.30 0.00 84.23 o 3 13 0 116.28 189.83 102.93 o 5 13 0 52.26 24.42 118.72 o 7 13 0 83.56 181.94 127.61 o 9 13 0 110.76 252.79 157.58 o 11 13 0 200.41 82.87 134.97 o 13 13 0 24.66 0.00 115.34 o 0 14 0 4054.76 4446.07 369.92 o 2 14 0 44.46 70.56 113.24 o 4 14 0 1894.62 2185.53 250.72 o 6 14 0 77.39 209.96 130.91 o 8 14 0 1994.56 1909.45 244.37 o 10 14 0 609.55 846.73 243.37 o -29 1 1 72.04 9.41 81.64 o -27 1 1 72.78 81.58 74.83 o -25 1 1 66.23 190.55 77.20 o -23 1 1 3.00 17.33 50.29 o -21 1 1 1886.31 1676.24 104.94 o -19 1 1 342.60 235.87 51.51 o -17 1 1 6020.75 4891.55 690.88 o -15 1 1 1039.18 1346.57 94.54 o -13 1 1 31.24 30.70 27.25 o -11 1 1 1930.34 1556.99 64.42 o -9 1 1 57.34 7.70 13.58 o -7 1 1 26221.05 21747.96 5681.20 o -5 1 1 79875.62 103514.74 3095.90 o -1 1 1 743.51 1234.53 25.22 o 1 1 1 146829.39 125810.53 12241.15 o 3 1 1 31255.14 19389.29 386.55 o 5 1 1 45531.31 65038.07 1079.00 o 7 1 1 66091.37 75240.72 824.43 o 9 1 1 2599.58 3628.13 277.80 o 11 1 1 9163.00 12458.13 339.04 o 13 1 1 1145.30 934.01 179.03 o 15 1 1 2331.59 2821.04 191.69 o 17 1 1 1699.72 1526.43 92.79 o 19 1 1 428.26 608.68 81.35 o 21 1 1 448.52 450.70 77.17 o 23 1 1 10.48 1.22 62.06 o 25 1 1 1132.12 1214.71 134.95 o 27 1 1 118.45 51.48 83.23 o 29 1 1 7.85 0.00 86.42 o -30 2 1 59.36 205.49 144.49 o -28 2 1 765.67 789.54 175.95 o -26 2 1 458.39 603.96 108.45 o -24 2 1 340.40 235.14 69.69 o -22 2 1 1913.01 1534.46 269.26 o -20 2 1 850.97 561.63 90.98 o -18 2 1 5183.62 4167.29 582.77 o -16 2 1 76.04 73.19 33.43 o -14 2 1 19254.33 12534.50 1939.82 o -12 2 1 3173.35 2391.01 394.46 o -10 2 1 1089.01 1131.04 70.99 o -8 2 1 11939.42 10562.96 670.76 o -6 2 1 27249.18 24707.47 2984.57 o -4 2 1 49596.37 55330.48 1694.62 o -2 2 1 41833.40 49591.16 576.61 o 0 2 1 6309.22 6356.98 82.41 o 2 2 1 21873.49 27036.98 1741.16 o 4 2 1 103547.79 117535.80 2831.33 o 6 2 1 7226.42 8874.03 192.43 o 8 2 1 39116.85 39584.30 813.71 o 10 2 1 4227.06 2565.15 77.74 o 12 2 1 6578.74 7758.38 153.02 o 14 2 1 1173.73 644.96 102.09 o 16 2 1 7590.11 7209.70 172.31 o 18 2 1 6720.51 7553.26 190.64 o 20 2 1 7961.96 7317.12 226.95 o 22 2 1 20.66 0.00 47.98 o 24 2 1 1452.65 1427.43 119.51 o 26 2 1 14.73 1.34 79.68 o 28 2 1 789.05 1171.97 163.47 o 30 2 1 310.49 531.62 175.96 o -29 3 1 679.57 703.20 186.82 o -27 3 1 524.99 641.71 132.50 o -25 3 1 36.34 109.01 76.38 o -23 3 1 69.86 120.55 58.84 o -21 3 1 1988.39 1254.62 296.38 o -19 3 1 1.71 30.91 38.70 o -17 3 1 247.35 206.42 79.86 o -15 3 1 6417.99 5492.07 264.20 o -13 3 1 7659.64 7795.52 163.09 o -11 3 1 1834.78 1645.31 71.98 o -9 3 1 32.18 5.70 22.13 o -7 3 1 3470.32 2884.65 513.00 o -5 3 1 62959.64 72032.65 1667.96 o -3 3 1 4302.27 1976.67 52.97 o -1 3 1 38393.82 58029.92 731.20 o 1 3 1 2171.29 4600.12 93.55 o 3 3 1 19977.63 23547.05 474.29 o 5 3 1 37820.29 37983.85 846.35 o 7 3 1 85.58 49.31 21.25 o 9 3 1 1287.78 1736.14 66.66 o 11 3 1 4658.02 3251.55 105.75 o 13 3 1 859.36 744.85 59.59 o 15 3 1 178.07 173.27 45.08 o 17 3 1 1530.37 1549.13 91.14 o 19 3 1 1048.29 1004.16 84.91 o 21 3 1 299.09 281.12 70.10 o 23 3 1 242.25 216.21 78.77 o 25 3 1 45.21 0.00 74.09 o 27 3 1 728.14 575.17 133.30 o 29 3 1 271.16 183.89 116.32 o -28 4 1 115.37 100.97 123.72 o -26 4 1 1568.62 1563.70 183.50 o -24 4 1 810.97 862.73 110.59 o -22 4 1 2624.99 2267.88 166.47 o -20 4 1 4461.98 4010.69 145.84 o -18 4 1 13800.34 11496.99 219.38 o -16 4 1 3685.62 2962.40 114.84 o -14 4 1 520.95 676.99 60.96 o -12 4 1 258.34 392.55 47.96 o -10 4 1 56960.91 59998.90 1237.15 o -8 4 1 6052.33 5378.62 814.81 o -6 4 1 18349.68 23319.53 666.97 o -4 4 1 3880.30 4187.97 86.78 o -2 4 1 22181.60 26970.04 447.95 o 0 4 1 2319.01 2327.24 178.87 o 2 4 1 43252.82 49483.32 684.23 o 4 4 1 8055.91 6957.88 778.37 o 6 4 1 21874.36 25186.63 906.67 o 8 4 1 2600.95 1770.91 86.40 o 10 4 1 23924.68 26527.88 1159.19 o 12 4 1 25043.84 23289.30 728.14 o 14 4 1 419.56 251.85 46.00 o 16 4 1 13123.73 12232.91 443.68 o 18 4 1 6473.02 6676.84 202.37 o 20 4 1 7816.00 7496.70 285.01 o 22 4 1 44.01 59.49 68.19 o 24 4 1 621.46 776.33 118.34 o 26 4 1 124.96 63.02 89.53 o 28 4 1 343.01 398.55 162.71 o -29 5 1 551.73 694.34 185.53 o -27 5 1 3.36 0.00 101.48 o -25 5 1 3774.41 3742.03 252.66 o -23 5 1 148.75 203.29 103.17 o -21 5 1 3199.49 2976.54 174.47 o -19 5 1 112.35 153.67 59.25 o -17 5 1 15325.89 15901.28 345.16 o -15 5 1 549.89 322.92 54.10 o -13 5 1 10804.40 9220.96 361.98 o -11 5 1 2551.29 2666.40 93.97 o -9 5 1 10736.34 7263.22 1109.54 o -7 5 1 34893.19 40795.16 767.97 o -5 5 1 848.51 589.05 46.32 o -3 5 1 19589.37 21606.68 854.68 o -1 5 1 22805.61 24214.26 428.92 o 1 5 1 30258.55 33650.65 314.18 o 3 5 1 23355.85 30677.99 433.45 o 5 5 1 14874.82 11805.83 1380.29 o 7 5 1 14.92 53.92 31.86 o 9 5 1 18013.67 16085.37 586.66 o 11 5 1 1107.67 1083.58 180.00 o 13 5 1 7782.76 7610.54 926.31 o 15 5 1 12116.85 10993.88 394.84 o 17 5 1 1175.89 890.54 129.73 o 19 5 1 224.13 136.49 64.87 o 21 5 1 6173.46 5261.73 325.99 o 23 5 1 1901.62 1952.98 168.12 o 25 5 1 121.86 59.82 86.16 o 27 5 1 494.70 448.31 165.28 o -28 6 1 146.17 241.40 127.39 o -26 6 1 122.76 121.14 113.73 o -24 6 1 565.88 423.78 127.25 o -22 6 1 62.96 182.69 98.77 o -20 6 1 326.72 428.10 95.22 o -18 6 1 1374.41 1060.16 102.41 o -16 6 1 288.12 293.12 62.84 o -14 6 1 5476.32 5268.95 166.40 o -12 6 1 822.79 918.51 68.59 o -10 6 1 1894.49 1032.62 150.41 o -8 6 1 20.66 31.84 30.76 o -6 6 1 2694.63 3094.25 94.84 o -4 6 1 8007.36 9292.71 219.17 o -2 6 1 16813.37 17740.74 371.00 o 0 6 1 487.58 674.55 56.57 o 2 6 1 9.25 7.36 26.14 o 4 6 1 105.36 157.02 34.13 o 6 6 1 9412.80 8241.49 932.40 o 8 6 1 4579.44 4831.74 424.87 o 10 6 1 5108.02 4813.09 618.66 o 12 6 1 44.36 68.54 46.94 o 14 6 1 5906.54 4792.41 1077.51 o 16 6 1 481.47 381.44 78.01 o 18 6 1 1531.62 1062.64 385.81 o 20 6 1 1318.34 688.68 301.80 o 22 6 1 130.99 13.35 58.33 o 24 6 1 1398.54 1496.33 184.41 o 26 6 1 28.77 79.02 108.37 o -27 7 1 85.06 147.17 124.29 o -25 7 1 1047.49 1232.19 190.50 o -23 7 1 395.23 455.96 131.47 o -21 7 1 3717.92 4246.14 248.47 o -19 7 1 1798.12 1766.34 180.33 o -17 7 1 1211.39 1318.16 109.89 o -15 7 1 1919.85 1913.06 123.13 o -13 7 1 7344.49 6440.88 183.90 o -11 7 1 928.86 673.77 203.75 o -9 7 1 22912.69 22912.10 661.41 o -7 7 1 8857.14 8352.40 174.77 o -5 7 1 8059.90 7434.70 157.97 o -3 7 1 14627.81 14533.74 328.55 o -1 7 1 22.35 84.52 37.30 o 1 7 1 38686.09 43807.12 463.42 o 3 7 1 1141.35 1081.33 67.74 o 5 7 1 69856.66 81490.05 1385.91 o 7 7 1 4064.63 2573.93 757.07 o 9 7 1 13019.13 8383.23 2227.22 o 11 7 1 3680.40 2253.24 520.86 o 13 7 1 21208.60 17533.09 1832.67 o 15 7 1 2394.10 2186.65 167.38 o 17 7 1 1314.63 1645.18 137.72 o 19 7 1 308.22 286.38 88.43 o 21 7 1 3107.58 3136.90 194.60 o 23 7 1 1081.94 1236.24 177.91 o 25 7 1 1262.09 1389.54 191.26 o -26 8 1 194.34 165.58 132.26 o -24 8 1 172.87 72.11 118.50 o -22 8 1 297.69 326.24 131.39 o -20 8 1 322.36 238.39 114.93 o -18 8 1 1558.51 1429.17 169.11 o -16 8 1 678.79 703.59 107.53 o -14 8 1 1302.07 1658.78 117.35 o -12 8 1 5447.77 3833.90 961.13 o -10 8 1 663.19 778.66 84.18 o -8 8 1 3477.35 3887.47 151.18 o -6 8 1 364.38 550.20 60.55 o -4 8 1 1420.79 1123.05 108.08 o -2 8 1 27179.83 25100.70 1484.80 o 0 8 1 1688.69 2081.08 97.76 o 2 8 1 1915.16 1799.18 88.62 o 4 8 1 5709.67 4897.40 150.17 o 6 8 1 40.59 85.10 40.58 o 8 8 1 829.02 297.41 169.59 o 10 8 1 552.05 507.84 178.12 o 12 8 1 2185.24 2283.26 193.67 o 14 8 1 8.70 65.42 48.91 o 16 8 1 24.92 0.00 60.50 o 18 8 1 290.74 179.29 77.59 o 20 8 1 1191.84 1268.57 167.85 o 22 8 1 258.47 254.20 126.26 o 24 8 1 53.73 48.09 116.66 o -23 9 1 65.76 54.58 113.53 o -21 9 1 488.15 354.00 138.92 o -19 9 1 694.54 876.92 159.58 o -17 9 1 640.09 855.88 146.26 o -15 9 1 48.95 68.87 70.19 o -13 9 1 7791.22 6136.93 1320.41 o -11 9 1 2552.71 2409.20 135.35 o -9 9 1 3367.56 3223.08 143.42 o -7 9 1 1364.63 1604.44 110.61 o -5 9 1 261.09 326.92 64.72 o -3 9 1 7546.70 7111.41 261.07 o -1 9 1 312.84 158.60 51.61 o 1 9 1 1231.03 1308.13 107.66 o 3 9 1 1728.67 2046.76 116.06 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