#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/12/2211291.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_2211291_Fobs loop_ _publ_author_name 'Zhang, Zhen-Ming' 'Gao, Jian' 'Xu, Tong-Tao' 'Wang, Da-Qi' _publ_section_title ; {1-[(2-Chlorophenyl)diphenylmethyl]-1H-imidazole-\kN^3^}[tris(2-aminoethyl)amine-\k^4^N]cadmium(II) bis(perchlorate) ; _journal_coeditor_code BI2089 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3245 _journal_page_last m3246 _journal_volume 62 _journal_year 2006 _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 90.406 _cell_angle_gamma 90.000 _cell_length_a 8.0031 _cell_length_b 22.0040 _cell_length_c 18.8963 _exptl_crystal_F_000 1632.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file bi2089Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051226f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.59 _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 5109.33 5279.59 114.01 o 3 0 0 3615.55 3834.83 102.00 o 4 0 0 16548.90 17427.67 249.77 o 5 0 0 409.44 532.93 34.86 o 6 0 0 251.37 351.10 33.85 o 7 0 0 2562.35 2990.67 170.41 o 8 0 0 307.45 374.62 97.74 o 9 0 0 239.35 418.04 105.14 o 1 1 0 6457.70 6888.78 287.02 o 2 1 0 20274.41 22384.76 215.54 o 3 1 0 3144.93 3233.20 46.90 o 4 1 0 2567.92 2602.10 44.11 o 5 1 0 1166.38 1100.91 33.77 o 6 1 0 16.80 -15.07 15.07 o 7 1 0 904.92 953.65 86.68 o 8 1 0 803.30 945.40 97.13 o 9 1 0 753.56 1016.11 110.06 o 0 2 0 745.86 689.07 47.78 o 1 2 0 10325.02 10915.24 149.23 o 2 2 0 51.95 19.08 9.56 o 3 2 0 296.97 372.40 20.53 o 4 2 0 172.38 461.74 96.86 o 5 2 0 100.27 102.17 19.91 o 6 2 0 540.79 633.98 38.10 o 7 2 0 0.37 27.64 37.62 o 8 2 0 0.76 -2.89 48.12 o 9 2 0 0.25 -3.19 55.92 o 1 3 0 23592.74 25436.21 294.18 o 2 3 0 34848.76 35475.63 298.68 o 3 3 0 1042.25 1339.28 66.71 o 4 3 0 78.92 155.46 18.79 o 5 3 0 470.55 440.74 43.56 o 6 3 0 31.92 4.55 19.91 o 7 3 0 13.08 3.31 35.97 o 8 3 0 111.55 109.71 55.33 o 9 3 0 235.89 95.56 99.20 o 0 4 0 21423.28 23426.19 287.06 o 1 4 0 11332.86 12624.86 279.17 o 2 4 0 11017.34 10658.00 107.30 o 3 4 0 13651.37 13117.30 134.89 o 4 4 0 1838.43 1534.80 44.70 o 5 4 0 500.19 489.49 32.21 o 6 4 0 1010.42 1025.63 43.78 o 7 4 0 2410.03 2607.46 112.59 o 8 4 0 421.37 476.61 114.72 o 9 4 0 139.43 92.78 87.56 o 1 5 0 28626.74 30420.98 423.06 o 2 5 0 18586.97 18447.99 224.39 o 3 5 0 3935.53 3871.08 59.00 o 4 5 0 5264.43 6292.70 114.30 o 5 5 0 8437.18 8568.49 116.98 o 6 5 0 4906.13 5099.19 92.44 o 7 5 0 32.59 36.24 39.68 o 8 5 0 1417.81 1366.71 249.30 o 9 5 0 532.39 598.01 101.75 o 0 6 0 15919.47 15980.56 250.64 o 1 6 0 6107.05 5670.60 132.81 o 2 6 0 116.42 245.16 15.95 o 3 6 0 1675.57 1369.80 34.00 o 4 6 0 3699.00 3449.28 61.83 o 5 6 0 722.25 810.31 32.63 o 6 6 0 2390.62 2512.62 66.09 o 7 6 0 678.97 749.92 78.49 o 8 6 0 409.54 595.09 97.08 o 9 6 0 63.68 64.44 53.04 o 1 7 0 5907.56 6429.77 160.66 o 2 7 0 0.71 109.26 35.72 o 3 7 0 266.73 428.95 33.92 o 4 7 0 258.31 372.28 26.56 o 5 7 0 143.63 252.67 24.20 o 6 7 0 64.23 7.21 22.54 o 7 7 0 89.79 81.89 45.56 o 8 7 0 408.10 536.00 131.52 o 9 7 0 3.90 -35.90 49.27 o 0 8 0 1678.79 1563.74 54.48 o 1 8 0 4030.91 3936.63 115.80 o 2 8 0 379.13 537.55 28.85 o 3 8 0 286.49 509.99 36.66 o 4 8 0 1485.04 1543.99 42.73 o 5 8 0 15.99 52.44 20.80 o 6 8 0 459.94 446.97 38.84 o 7 8 0 91.30 123.16 53.84 o 8 8 0 2.92 -7.87 46.30 o 9 8 0 5.26 -47.81 47.81 o 1 9 0 12539.04 12030.13 222.92 o 2 9 0 15936.33 16827.93 233.80 o 3 9 0 936.79 751.33 25.05 o 4 9 0 993.75 950.89 31.56 o 5 9 0 4086.76 4049.42 82.53 o 6 9 0 6440.82 6492.82 114.62 o 7 9 0 268.34 245.82 106.23 o 8 9 0 699.48 792.57 89.40 o 0 10 0 4737.90 4183.09 102.23 o 1 10 0 4359.63 3891.69 92.88 o 2 10 0 8.66 188.95 23.90 o 3 10 0 10242.24 10164.36 149.89 o 4 10 0 5357.85 5100.64 90.28 o 5 10 0 1720.70 1567.57 53.33 o 6 10 0 2296.96 2168.37 66.60 o 7 10 0 1565.20 1566.43 122.56 o 8 10 0 511.29 583.43 82.70 o 1 11 0 3093.92 2592.30 45.44 o 2 11 0 2655.33 2539.48 68.64 o 3 11 0 3366.16 3011.84 75.26 o 4 11 0 267.34 274.95 29.37 o 5 11 0 1095.71 1024.10 49.29 o 6 11 0 2.09 10.49 24.65 o 7 11 0 62.42 -6.03 43.46 o 8 11 0 338.69 419.88 71.99 o 0 12 0 11832.48 11271.17 179.78 o 1 12 0 1575.29 1424.96 42.15 o 2 12 0 143.12 171.89 28.74 o 3 12 0 3.22 41.50 19.99 o 4 12 0 132.87 236.77 29.56 o 5 12 0 280.85 365.10 57.56 o 6 12 0 4.27 34.34 25.74 o 7 12 0 438.05 391.89 65.23 o 8 12 0 106.25 98.73 57.74 o 1 13 0 720.63 654.03 42.66 o 2 13 0 84.49 220.35 34.13 o 3 13 0 46.46 82.66 21.94 o 4 13 0 529.29 480.78 41.82 o 5 13 0 994.61 995.39 49.69 o 6 13 0 187.32 262.09 36.89 o 7 13 0 0.80 -9.64 66.27 o 8 13 0 49.20 62.06 48.59 o 0 14 0 4085.83 4396.97 101.25 o 1 14 0 2613.47 2475.38 60.46 o 2 14 0 2870.15 2774.77 68.17 o 3 14 0 7082.03 7294.63 117.43 o 4 14 0 1440.24 1343.28 51.97 o 5 14 0 1437.58 1220.53 52.85 o 6 14 0 977.13 1167.62 61.68 o 7 14 0 1196.69 1220.25 109.82 o 8 14 0 261.08 265.52 68.27 o 1 15 0 2016.97 1833.15 54.28 o 2 15 0 3841.53 3591.43 79.05 o 3 15 0 705.40 721.72 45.56 o 4 15 0 2535.63 2640.74 74.05 o 5 15 0 2246.15 2324.66 72.48 o 6 15 0 199.37 179.59 42.58 o 7 15 0 52.92 42.27 51.13 o 0 16 0 157.51 290.33 65.36 o 1 16 0 34.31 58.50 22.39 o 2 16 0 726.19 892.67 49.21 o 3 16 0 1026.80 1018.45 47.51 o 4 16 0 1367.15 1391.27 57.33 o 5 16 0 165.08 108.90 30.86 o 6 16 0 139.02 101.61 38.50 o 7 16 0 138.49 230.78 65.92 o 1 17 0 1037.03 981.57 59.76 o 2 17 0 384.42 358.37 37.35 o 3 17 0 1364.95 1324.17 54.51 o 4 17 0 149.66 103.17 30.52 o 5 17 0 232.84 294.73 42.59 o 6 17 0 202.09 238.30 60.40 o 7 17 0 22.93 10.71 48.85 o 0 18 0 5559.53 5352.60 215.77 o 1 18 0 361.83 427.54 47.90 o 2 18 0 116.56 148.43 32.25 o 3 18 0 4.54 -1.27 24.68 o 4 18 0 53.82 -16.42 26.05 o 5 18 0 308.86 399.81 53.82 o 6 18 0 64.87 13.80 37.88 o 1 19 0 730.99 713.48 59.42 o 2 19 0 2507.74 2502.32 88.49 o 3 19 0 253.69 229.45 36.45 o 4 19 0 4.03 7.82 30.31 o 5 19 0 760.00 766.85 60.60 o 6 19 0 127.20 120.67 45.67 o 0 20 0 356.68 452.96 93.98 o 1 20 0 178.38 167.05 48.06 o 2 20 0 43.32 72.51 35.70 o 3 20 0 1660.53 1621.72 76.39 o 4 20 0 1347.85 1184.58 73.47 o 5 20 0 28.37 -16.97 32.21 o 6 20 0 110.16 212.27 64.47 o 1 21 0 773.83 766.33 78.98 o 2 21 0 5.13 12.65 35.63 o 3 21 0 278.13 296.96 51.84 o 4 21 0 246.62 203.15 47.90 o 5 21 0 514.35 717.03 62.32 o 0 22 0 12.68 4.12 56.15 o 1 22 0 79.14 3.06 40.82 o 2 22 0 23.33 -7.14 35.11 o 3 22 0 39.45 35.71 39.30 o 4 22 0 120.70 150.91 48.38 o 5 22 0 2.33 -31.05 31.05 o 1 23 0 209.24 230.80 57.98 o 2 23 0 418.85 396.42 71.26 o 3 23 0 82.47 122.86 45.58 o 4 23 0 43.19 31.00 45.30 o 0 24 0 261.25 301.01 90.59 o 1 24 0 594.04 813.35 122.18 o 2 24 0 59.47 52.44 54.87 o 3 24 0 208.16 222.53 53.37 o 1 25 0 313.24 266.30 77.49 o 2 25 0 251.82 193.27 64.83 o 0 26 0 151.51 83.92 83.19 o 1 26 0 20.42 19.28 51.93 o -9 1 1 152.38 130.41 67.89 o -8 1 1 19.15 -2.59 44.30 o -7 1 1 783.73 810.71 129.46 o -6 1 1 1907.64 2038.03 105.94 o -5 1 1 122.59 182.04 21.72 o -4 1 1 530.01 709.19 39.70 o -3 1 1 516.07 854.43 38.61 o -2 1 1 20767.25 21200.56 185.97 o -1 1 1 9587.18 10250.34 136.15 o 1 1 1 2320.95 2617.36 36.91 o 2 1 1 5504.43 5584.82 71.56 o 3 1 1 756.52 854.44 27.37 o 4 1 1 2572.85 2549.08 54.79 o 5 1 1 1065.99 928.00 34.14 o 6 1 1 79.49 81.48 21.95 o 7 1 1 2126.90 1899.33 101.82 o 8 1 1 257.59 208.62 60.42 o 9 1 1 77.28 21.51 58.89 o -9 2 1 334.52 413.28 81.90 o -8 2 1 544.95 706.98 85.10 o -7 2 1 6.20 -39.44 54.09 o -6 2 1 54.36 172.53 43.20 o -5 2 1 7243.14 7405.43 117.06 o -4 2 1 30165.90 31639.90 313.17 o -3 2 1 178.25 266.56 17.84 o -2 2 1 15929.41 15555.32 171.49 o -1 2 1 17572.06 16769.59 131.16 o 0 2 1 9067.03 9393.51 98.69 o 1 2 1 11334.44 11968.71 174.31 o 2 2 1 30823.88 31619.07 302.02 o 3 2 1 6081.48 5772.89 124.26 o 4 2 1 793.18 815.70 32.62 o 5 2 1 3228.77 2867.77 58.05 o 6 2 1 477.47 457.55 34.76 o 7 2 1 145.04 164.76 48.49 o 8 2 1 0.80 7.58 43.08 o 9 2 1 780.23 1042.04 117.09 o -9 3 1 117.55 -64.75 85.86 o -8 3 1 64.54 37.78 50.36 o -7 3 1 1824.12 1807.51 119.04 o -6 3 1 4374.15 4439.27 133.19 o -5 3 1 1335.63 1193.18 59.52 o -4 3 1 224.50 392.29 25.55 o -3 3 1 15897.06 17057.17 164.66 o -2 3 1 2260.81 2417.64 69.04 o -1 3 1 2065.92 2046.45 26.01 o 0 3 1 25974.01 25553.93 215.34 o 1 3 1 12077.71 11423.47 123.95 o 2 3 1 10722.68 11863.34 253.29 o 3 3 1 3260.28 3022.19 69.98 o 4 3 1 14802.45 14720.95 217.94 o 5 3 1 5467.64 5312.29 114.54 o 6 3 1 79.55 101.72 32.10 o 7 3 1 468.90 524.90 67.97 o 8 3 1 661.23 856.06 90.00 o 9 3 1 9.16 -5.70 75.43 o -9 4 1 94.77 82.10 91.32 o -8 4 1 1164.33 1295.34 162.77 o -7 4 1 303.67 226.37 53.81 o -6 4 1 1021.63 1148.92 82.22 o -5 4 1 4955.29 4806.35 79.34 o -4 4 1 441.21 516.82 36.09 o -3 4 1 522.54 530.49 28.81 o -2 4 1 1537.63 1438.33 32.56 o -1 4 1 6872.47 7324.85 86.34 o 0 4 1 8421.11 9017.14 79.72 o 1 4 1 118057.03 118218.99 1449.65 o 2 4 1 3472.26 3234.48 56.30 o 3 4 1 6035.12 6080.37 134.34 o 4 4 1 66.65 92.93 18.66 o 5 4 1 2073.97 2057.87 58.59 o 6 4 1 3108.57 3331.55 98.16 o 7 4 1 6.28 -31.70 35.34 o 8 4 1 792.45 1008.76 147.84 o 9 4 1 243.00 299.92 111.81 o -9 5 1 71.71 2.57 48.47 o -8 5 1 79.83 38.39 45.24 o -7 5 1 3.40 -36.64 37.84 o -6 5 1 1.48 -30.60 30.60 o -5 5 1 3238.99 3062.14 62.92 o -4 5 1 48.88 73.60 14.44 o -3 5 1 1060.90 1060.69 38.16 o -2 5 1 4958.22 5098.60 63.89 o -1 5 1 117.45 137.25 13.83 o 0 5 1 272.80 387.00 13.70 o 1 5 1 442.24 557.83 21.84 o 2 5 1 5915.58 5681.34 100.41 o 3 5 1 3020.48 2982.18 51.07 o 4 5 1 3822.25 3687.58 64.32 o 5 5 1 2.03 6.65 16.97 o 6 5 1 316.05 457.06 37.90 o 7 5 1 782.28 774.52 79.63 o 8 5 1 87.86 82.26 48.75 o 9 5 1 0.85 -43.81 47.41 o -9 6 1 44.30 20.36 50.54 o -8 6 1 648.29 660.03 84.02 o -7 6 1 9.32 -36.09 36.09 o -6 6 1 55.38 36.61 28.42 o -5 6 1 2767.59 2568.26 52.61 o -4 6 1 1086.60 915.35 29.11 o -3 6 1 3506.79 3517.54 87.39 o -2 6 1 13962.53 13814.05 123.10 o -1 6 1 8819.33 8364.00 92.84 o 0 6 1 735.71 687.40 18.64 o 1 6 1 6934.21 7806.66 103.06 o 2 6 1 2400.66 2938.91 44.14 o 3 6 1 12394.69 13552.74 142.24 o 4 6 1 403.87 293.67 26.55 o 5 6 1 2024.84 1714.53 48.52 o 6 6 1 3649.06 3547.95 70.50 o 7 6 1 136.71 183.36 49.84 o 8 6 1 423.90 335.80 66.23 o 9 6 1 407.64 354.80 76.13 o -9 7 1 182.41 226.52 66.01 o -8 7 1 262.82 209.63 84.53 o -7 7 1 2736.92 2531.01 114.00 o -6 7 1 2676.32 2377.15 102.49 o -5 7 1 727.77 621.69 33.92 o -4 7 1 1799.20 1952.86 42.01 o -3 7 1 7803.04 7486.45 84.79 o -2 7 1 7330.32 8119.91 83.09 o -1 7 1 5400.44 5423.40 58.67 o 0 7 1 10240.72 11359.45 106.72 o 1 7 1 19897.75 19936.10 499.12 o 2 7 1 15383.63 15768.66 185.62 o 3 7 1 16190.65 16661.34 284.63 o 4 7 1 9112.93 9458.09 117.97 o 5 7 1 1135.75 1086.78 42.96 o 6 7 1 144.84 239.27 32.08 o 7 7 1 509.81 594.57 71.01 o 8 7 1 772.72 846.26 92.38 o 9 7 1 25.69 36.50 54.62 o -9 8 1 134.59 135.89 61.59 o -8 8 1 704.66 870.17 91.22 o -7 8 1 771.25 940.47 97.51 o -6 8 1 2633.68 2434.13 145.97 o -5 8 1 3764.49 3869.94 67.61 o -4 8 1 101.42 141.71 17.91 o -3 8 1 1513.90 1456.06 32.77 o -2 8 1 5164.32 5236.24 65.84 o -1 8 1 2241.48 2109.49 56.86 o 0 8 1 14.26 68.65 17.82 o 1 8 1 1170.22 1108.03 36.94 o 2 8 1 13886.71 14073.65 174.16 o 3 8 1 2424.05 2698.32 53.32 o 4 8 1 1418.80 1589.13 42.37 o 5 8 1 2336.91 2320.36 68.16 o 6 8 1 7774.77 8038.58 129.19 o 7 8 1 85.03 71.07 45.91 o 8 8 1 521.08 471.24 86.34 o 9 8 1 214.52 228.13 65.65 o -8 9 1 9.12 -6.95 48.03 o -7 9 1 575.46 781.42 85.01 o -6 9 1 260.99 248.20 51.99 o -5 9 1 184.62 133.07 24.85 o -4 9 1 1535.78 1666.40 55.90 o -3 9 1 4963.50 5060.12 66.64 o -2 9 1 546.47 393.36 25.81 o -1 9 1 1987.81 1754.19 41.40 o 0 9 1 466.98 665.65 24.49 o 1 9 1 25.02 133.13 35.22 o 2 9 1 760.54 1038.97 94.25 o 3 9 1 8.35 -4.14 10.90 o 4 9 1 2667.49 2546.17 67.91 o 5 9 1 318.76 439.75 42.25 o 6 9 1 485.38 531.07 71.05 o 7 9 1 1482.46 1573.36 95.58 o 8 9 1 139.11 171.76 56.61 o -8 10 1 9.73 -26.03 41.78 o -7 10 1 67.75 57.36 45.79 o -6 10 1 1.87 2.53 53.97 o -5 10 1 224.55 203.72 28.45 o -4 10 1 1303.25 1154.33 42.51 o -3 10 1 1271.58 1213.19 29.58 o -2 10 1 5416.96 5329.17 83.17 o -1 10 1 1.53 84.69 21.94 o 0 10 1 2172.24 1673.20 39.49 o 1 10 1 231.72 403.69 31.77 o 2 10 1 955.51 954.93 71.35 o 3 10 1 145.65 269.91 40.94 o 4 10 1 86.27 38.95 21.66 o 5 10 1 31.16 42.07 24.40 o 6 10 1 1269.79 1104.11 57.33 o 7 10 1 421.32 489.17 71.69 o 8 10 1 352.83 254.80 64.38 o -8 11 1 70.96 47.02 53.84 o -7 11 1 296.58 180.55 58.62 o -6 11 1 110.59 60.81 39.14 o -5 11 1 65.85 65.48 24.32 o -4 11 1 3297.53 3404.15 74.12 o -3 11 1 6122.03 6075.39 97.36 o -2 11 1 81.52 221.25 35.13 o -1 11 1 320.45 241.04 26.26 o 0 11 1 13564.71 12606.06 142.16 o 1 11 1 8937.38 8323.73 130.48 o 2 11 1 3012.17 3161.13 109.42 o 3 11 1 4693.47 4365.05 92.33 o 4 11 1 5994.00 5543.65 110.43 o 5 11 1 400.53 605.49 47.83 o 6 11 1 60.92 50.53 27.51 o 7 11 1 779.45 1065.87 166.57 o 8 11 1 503.75 545.67 80.31 o -8 12 1 748.11 880.40 94.67 o -7 12 1 408.89 453.68 69.48 o -6 12 1 22.81 57.50 31.69 o -5 12 1 2840.98 2514.92 69.39 o -4 12 1 2681.74 2827.97 69.55 o -3 12 1 99.89 99.60 21.72 o -2 12 1 1934.30 1708.82 48.47 o -1 12 1 6805.22 6220.51 93.89 o 0 12 1 2957.53 2858.90 57.53 o 1 12 1 12.00 23.44 18.94 o 2 12 1 5092.82 4959.44 115.77 o 3 12 1 3864.71 4002.13 94.64 o 4 12 1 2.51 0.06 19.67 o 5 12 1 1942.30 1757.58 59.29 o 6 12 1 1324.11 1392.03 57.43 o 7 12 1 119.16 121.03 48.93 o 8 12 1 2.14 -47.14 47.14 o -8 13 1 127.45 151.75 58.08 o -7 13 1 831.91 1011.85 96.71 o -6 13 1 538.12 643.35 57.25 o -5 13 1 39.40 23.19 22.94 o -4 13 1 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