#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211676.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_2211676_Fobs loop_ _publ_author_name 'Zhang, Zhen-Ming' 'Jin, Yi-Cui' 'Wang, Da-Qi' 'Gao, Jian' 'Xu, Tong-Tao' _publ_section_title ; {1-[(2-Chlorophenyl)diphenylmethyl]-1H-imidazole-\kN^3^}(perchlorato-\kO)[tris(2-aminoethyl)amine-\k^4^N]copper(II) perchlorate ; _journal_coeditor_code XU2152 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3414 _journal_page_last m3415 _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 94.614 _cell_angle_gamma 90.000 _cell_length_a 7.7303 _cell_length_b 21.9379 _cell_length_c 18.9317 _exptl_crystal_F_000 1556.00 _reflns_d_resolution_high 0.8347 _[local]_cod_data_source_file xu2152Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060622f in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 297.02 _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 11895.93 15162.07 447.69 o 2 0 0 24014.81 29837.27 927.56 o 3 0 0 197.13 317.62 19.25 o 4 0 0 23038.32 22280.22 231.00 o 5 0 0 553.43 529.94 33.45 o 6 0 0 11.66 4.21 31.99 o 7 0 0 8.22 13.21 45.58 o 8 0 0 109.32 70.13 58.98 o 9 0 0 758.93 1056.88 121.79 o 1 1 0 6065.03 6522.70 48.39 o 2 1 0 17031.06 17566.24 163.22 o 3 1 0 9.82 12.65 7.58 o 4 1 0 3122.29 3741.70 100.16 o 5 1 0 457.21 407.39 21.36 o 6 1 0 612.79 547.45 61.85 o 7 1 0 334.53 404.15 50.61 o 8 1 0 540.86 512.12 59.34 o 9 1 0 17.78 37.07 67.79 o 0 2 0 268.18 105.84 10.96 o 1 2 0 7336.16 8890.10 61.43 o 2 2 0 786.21 1131.23 305.00 o 3 2 0 424.87 425.03 15.58 o 4 2 0 1785.79 2349.73 113.70 o 5 2 0 42.28 45.33 12.88 o 6 2 0 200.28 276.36 31.13 o 7 2 0 119.15 109.42 35.88 o 8 2 0 22.02 18.44 36.24 o 9 2 0 44.03 22.41 44.65 o 1 3 0 9782.33 10588.71 121.63 o 2 3 0 48463.74 54175.96 476.13 o 3 3 0 2108.08 1637.99 25.93 o 4 3 0 92.79 141.27 20.79 o 5 3 0 1.97 10.84 12.06 o 6 3 0 753.97 799.28 58.62 o 7 3 0 313.04 372.08 49.83 o 8 3 0 16.12 -5.48 49.79 o 9 3 0 59.24 144.94 53.56 o 0 4 0 36963.53 38175.95 470.73 o 1 4 0 11719.32 15530.52 130.32 o 2 4 0 170.55 260.31 13.23 o 3 4 0 3764.81 4222.89 41.08 o 4 4 0 2643.37 2312.91 31.22 o 5 4 0 1288.00 1255.65 34.58 o 6 4 0 412.08 423.28 35.94 o 7 4 0 186.15 270.64 68.03 o 8 4 0 66.78 2.93 52.62 o 9 4 0 556.15 508.34 96.15 o 1 5 0 4716.82 5283.50 60.72 o 2 5 0 3566.89 3406.89 55.63 o 3 5 0 2289.97 2680.05 36.62 o 4 5 0 2596.80 2638.69 33.57 o 5 5 0 637.33 598.67 22.93 o 6 5 0 6.35 23.71 22.71 o 7 5 0 1189.03 1067.34 85.16 o 8 5 0 1017.54 1198.99 70.85 o 9 5 0 0.12 12.91 66.42 o 0 6 0 19395.36 20969.79 295.72 o 1 6 0 4526.27 3743.67 52.30 o 2 6 0 10399.20 11546.70 91.49 o 3 6 0 169.08 422.37 20.80 o 4 6 0 3531.82 3810.87 46.85 o 5 6 0 1005.89 1088.79 56.27 o 6 6 0 7355.46 7036.97 112.50 o 7 6 0 670.77 771.12 66.67 o 8 6 0 52.49 25.58 39.33 o 1 7 0 7195.27 7305.78 83.44 o 2 7 0 1211.18 950.93 21.82 o 3 7 0 230.62 154.33 23.60 o 4 7 0 118.60 135.64 14.85 o 5 7 0 64.89 52.64 17.24 o 6 7 0 1038.23 1329.58 68.47 o 7 7 0 317.64 361.81 50.23 o 8 7 0 461.18 546.27 83.19 o 0 8 0 118.84 97.13 26.61 o 1 8 0 3090.15 3545.17 57.33 o 2 8 0 330.45 295.16 42.11 o 3 8 0 2256.08 2770.92 39.87 o 4 8 0 1909.90 1953.84 48.65 o 5 8 0 182.19 218.71 23.05 o 6 8 0 2333.46 2255.92 132.48 o 7 8 0 0.42 -15.47 31.02 o 8 8 0 90.25 112.81 45.13 o 1 9 0 3622.66 3210.37 57.20 o 2 9 0 11630.21 12540.97 133.10 o 3 9 0 240.88 258.29 16.98 o 4 9 0 5206.74 5073.50 81.91 o 5 9 0 945.97 961.10 36.01 o 6 9 0 12.48 53.46 26.86 o 7 9 0 63.82 8.12 36.34 o 8 9 0 570.41 764.53 73.25 o 0 10 0 18.82 19.66 26.21 o 1 10 0 735.11 398.27 28.14 o 2 10 0 265.15 396.67 29.13 o 3 10 0 7614.19 7867.28 103.89 o 4 10 0 95.06 98.97 22.36 o 5 10 0 32.46 22.92 18.88 o 6 10 0 3638.02 3355.16 109.87 o 7 10 0 399.37 519.62 76.44 o 8 10 0 16.40 59.75 44.65 o 1 11 0 6907.97 6738.58 116.38 o 2 11 0 2990.13 2759.20 59.08 o 3 11 0 1030.61 1036.77 39.98 o 4 11 0 202.59 240.98 27.86 o 5 11 0 822.32 757.49 36.82 o 6 11 0 355.66 446.47 43.81 o 7 11 0 765.72 839.84 79.09 o 8 11 0 824.47 739.97 153.76 o 0 12 0 8151.43 8221.76 189.88 o 1 12 0 680.97 549.49 40.09 o 2 12 0 563.00 567.67 35.88 o 3 12 0 594.69 628.12 35.15 o 4 12 0 1218.37 1337.89 49.13 o 5 12 0 565.73 664.71 39.20 o 6 12 0 477.19 416.20 44.02 o 7 12 0 80.72 148.36 116.15 o 8 12 0 46.57 6.02 46.33 o 1 13 0 1056.93 861.97 47.97 o 2 13 0 136.23 217.61 27.69 o 3 13 0 1354.64 1521.17 50.42 o 4 13 0 1278.51 1404.92 50.96 o 5 13 0 1282.25 1350.18 55.80 o 6 13 0 459.23 446.93 45.36 o 7 13 0 97.66 95.56 44.24 o 8 13 0 0.30 0.78 45.21 o 0 14 0 4477.34 3830.47 135.09 o 1 14 0 15.06 69.43 29.96 o 2 14 0 966.05 1031.83 44.10 o 3 14 0 2637.82 2691.97 67.79 o 4 14 0 1013.33 993.52 46.08 o 5 14 0 115.02 122.52 35.96 o 6 14 0 34.78 29.64 29.42 o 7 14 0 68.44 41.68 45.79 o 1 15 0 2059.10 1899.70 73.88 o 2 15 0 1118.36 1020.03 45.79 o 3 15 0 41.95 28.73 24.77 o 4 15 0 869.21 910.46 47.22 o 5 15 0 1375.26 1345.31 49.71 o 6 15 0 17.97 -4.19 29.62 o 7 15 0 271.92 232.68 55.07 o 0 16 0 748.92 729.69 86.07 o 1 16 0 2766.87 2954.13 107.17 o 2 16 0 408.97 410.44 50.37 o 3 16 0 1117.99 1043.20 49.30 o 4 16 0 468.53 361.36 41.67 o 5 16 0 63.51 55.81 25.36 o 6 16 0 326.02 246.65 41.68 o 7 16 0 126.44 137.73 51.28 o 1 17 0 1555.01 1566.71 75.91 o 2 17 0 40.35 68.03 39.00 o 3 17 0 427.80 452.80 43.17 o 4 17 0 77.42 49.15 28.78 o 5 17 0 38.42 41.01 25.48 o 6 17 0 0.38 -16.37 30.10 o 7 17 0 5.45 -40.98 39.25 o 0 18 0 3276.62 2948.98 139.30 o 1 18 0 82.01 146.90 44.26 o 2 18 0 632.76 794.82 66.42 o 3 18 0 252.83 393.69 44.10 o 4 18 0 113.90 133.65 34.95 o 5 18 0 30.21 11.23 31.96 o 6 18 0 0.50 -23.15 31.28 o 1 19 0 1006.96 1034.84 71.35 o 2 19 0 401.19 456.05 69.30 o 3 19 0 93.63 69.85 41.71 o 4 19 0 416.89 521.02 42.59 o 5 19 0 372.64 560.32 75.49 o 6 19 0 4.92 -18.19 33.51 o 0 20 0 18.67 -56.73 52.91 o 1 20 0 72.36 5.73 39.18 o 2 20 0 1727.31 1668.92 96.45 o 3 20 0 2865.58 2676.89 157.79 o 4 20 0 57.82 30.75 28.27 o 5 20 0 85.59 87.19 37.46 o 1 21 0 880.20 1048.51 110.58 o 2 21 0 207.52 335.59 145.84 o 3 21 0 20.29 38.42 42.51 o 4 21 0 349.91 429.38 53.25 o 5 21 0 364.40 379.14 51.62 o 0 22 0 429.87 435.27 86.96 o 1 22 0 0.51 39.47 43.86 o 2 22 0 3.10 -26.48 40.91 o 3 22 0 37.02 -5.79 42.15 o 4 22 0 1.00 -16.97 34.10 o 5 22 0 60.80 90.45 42.60 o 1 23 0 303.01 407.46 62.97 o 2 23 0 1.20 -41.69 40.30 o 3 23 0 140.15 163.92 41.70 o 4 23 0 61.88 67.49 43.62 o 0 24 0 18.87 16.04 62.11 o 1 24 0 80.00 70.27 52.95 o 2 24 0 401.43 446.60 67.81 o 3 24 0 426.74 601.09 99.67 o 1 25 0 246.02 317.15 66.78 o 2 25 0 235.03 205.00 55.03 o 0 26 0 311.82 307.82 100.45 o 1 26 0 10.41 -51.17 47.67 o -9 1 1 104.87 143.31 87.01 o -8 1 1 22.11 62.72 38.76 o -7 1 1 288.09 242.47 45.05 o -6 1 1 751.06 822.15 54.37 o -5 1 1 229.27 183.24 21.40 o -4 1 1 200.11 174.96 17.63 o -3 1 1 812.86 832.76 18.95 o -2 1 1 8384.33 9306.81 70.19 o -1 1 1 7340.38 8011.45 67.25 o 0 1 1 12338.14 12438.41 117.28 o 1 1 1 15251.77 20110.71 148.40 o 2 1 1 1648.79 1638.95 67.65 o 3 1 1 8.39 35.01 8.82 o 4 1 1 5089.27 5225.84 59.53 o 5 1 1 335.63 345.41 26.18 o 6 1 1 603.89 625.71 27.62 o 7 1 1 730.95 644.81 60.37 o 8 1 1 5.98 60.53 52.33 o 9 1 1 125.68 207.15 56.15 o -9 2 1 48.68 54.82 43.73 o -8 2 1 3.89 -55.85 47.25 o -7 2 1 46.58 19.65 34.68 o -6 2 1 692.02 706.03 39.92 o -5 2 1 1061.66 1179.31 32.04 o -4 2 1 16378.18 17160.50 129.86 o -3 2 1 2.94 27.01 7.36 o -2 2 1 3156.19 3842.20 55.14 o -1 2 1 10056.93 9794.84 150.79 o 0 2 1 12484.64 12717.94 99.21 o 1 2 1 30032.13 31557.76 224.47 o 2 2 1 25241.59 29480.77 189.44 o 3 2 1 871.45 995.81 22.65 o 4 2 1 152.33 120.32 18.04 o 5 2 1 2038.64 1511.30 32.84 o 6 2 1 307.80 301.95 28.12 o 7 2 1 194.27 198.83 41.24 o 8 2 1 457.83 469.57 57.39 o 9 2 1 8.19 44.93 46.16 o -9 3 1 24.48 8.46 42.66 o -8 3 1 117.74 109.26 60.93 o -7 3 1 253.49 219.13 43.08 o -6 3 1 2518.84 2494.51 81.95 o -5 3 1 1917.79 2183.36 44.04 o -4 3 1 320.41 363.18 21.57 o -3 3 1 4270.87 4361.19 57.30 o -2 3 1 305.52 218.43 11.87 o -1 3 1 2473.96 2218.33 31.59 o 0 3 1 11687.31 13107.36 128.24 o 1 3 1 1437.25 935.90 28.49 o 2 3 1 15243.77 17932.05 143.60 o 3 3 1 2336.49 1943.04 30.96 o 4 3 1 2351.05 2469.70 46.42 o 5 3 1 2146.26 2215.50 39.23 o 6 3 1 721.31 607.09 33.11 o 7 3 1 85.44 75.58 38.54 o 8 3 1 178.62 218.13 67.88 o 9 3 1 661.43 548.18 72.27 o -9 4 1 0.51 -52.42 54.48 o -8 4 1 555.46 598.53 64.49 o -7 4 1 180.38 86.21 59.86 o -6 4 1 418.54 430.35 48.41 o -5 4 1 2378.04 2418.83 34.12 o -4 4 1 376.55 284.93 22.03 o -3 4 1 8292.12 8935.70 71.03 o -2 4 1 8128.25 8479.35 66.95 o -1 4 1 8802.75 10263.70 76.74 o 0 4 1 16412.29 17775.67 240.06 o 1 4 1 88218.42 94413.72 3273.41 o 2 4 1 775.07 1181.90 22.70 o 3 4 1 12.98 19.02 9.81 o 4 4 1 3839.98 3562.75 73.14 o 5 4 1 1182.41 976.29 38.13 o 6 4 1 1227.56 1057.16 45.82 o 7 4 1 4.50 2.02 29.52 o 8 4 1 317.74 457.28 83.92 o 9 4 1 36.68 -5.88 45.27 o -9 5 1 22.38 -48.03 63.38 o -8 5 1 0.38 82.39 38.36 o -7 5 1 1.27 19.22 32.62 o -6 5 1 195.19 350.97 70.23 o -5 5 1 126.38 133.41 20.88 o -4 5 1 1631.73 1789.84 31.26 o -3 5 1 997.02 1085.51 22.63 o -2 5 1 360.67 596.28 23.58 o -1 5 1 1094.02 1700.84 25.98 o 0 5 1 2346.96 2140.24 43.66 o 1 5 1 919.91 1011.47 31.88 o 2 5 1 67.33 128.32 15.84 o 3 5 1 402.23 563.23 15.49 o 4 5 1 0.96 27.32 10.64 o 5 5 1 416.87 551.80 23.73 o 6 5 1 60.25 70.18 25.10 o 7 5 1 159.12 213.13 45.38 o 8 5 1 36.31 69.90 38.66 o 9 5 1 24.33 -15.06 67.78 o -9 6 1 212.80 132.25 71.50 o -8 6 1 716.72 739.84 72.12 o -7 6 1 21.41 12.10 36.03 o -6 6 1 842.71 909.86 61.62 o -5 6 1 447.36 465.01 26.01 o -4 6 1 951.02 793.64 22.74 o -3 6 1 529.39 504.49 17.61 o -2 6 1 6284.38 6952.01 101.53 o -1 6 1 685.49 407.80 30.98 o 0 6 1 351.15 225.27 20.78 o 1 6 1 13383.39 14584.88 223.72 o 2 6 1 233.19 345.27 19.65 o 3 6 1 8382.17 9181.37 140.21 o 4 6 1 633.71 669.15 19.29 o 5 6 1 288.21 328.00 21.39 o 6 6 1 7.72 86.08 26.99 o 7 6 1 328.37 202.66 43.08 o 8 6 1 374.34 370.79 59.36 o -8 7 1 20.01 41.87 38.33 o -7 7 1 562.87 620.88 129.31 o -6 7 1 3583.25 3482.65 103.74 o -5 7 1 3.55 18.09 15.04 o -4 7 1 582.70 461.74 19.93 o -3 7 1 10877.99 11099.97 88.10 o -2 7 1 27438.05 29972.92 202.12 o -1 7 1 12054.91 13488.65 125.80 o 0 7 1 75.82 114.01 17.97 o 1 7 1 4473.53 4369.29 81.30 o 2 7 1 1462.79 2347.63 48.99 o 3 7 1 15358.73 15555.22 150.16 o 4 7 1 664.06 614.79 30.01 o 5 7 1 60.27 62.36 25.91 o 6 7 1 4306.57 4393.60 120.09 o 7 7 1 5.25 -4.68 31.30 o 8 7 1 15.86 -15.18 45.04 o -8 8 1 672.71 758.84 87.74 o -7 8 1 1568.62 1426.24 122.87 o -6 8 1 346.39 370.07 55.75 o -5 8 1 2149.22 2062.45 47.18 o -4 8 1 2669.42 2572.00 50.90 o -3 8 1 1772.08 1668.72 32.62 o -2 8 1 373.01 377.55 18.18 o -1 8 1 113.82 49.08 32.99 o 0 8 1 1006.73 1101.64 62.07 o 1 8 1 1883.94 1765.01 40.28 o 2 8 1 6229.69 5403.70 92.08 o 3 8 1 21.05 34.87 15.24 o 4 8 1 55.45 89.23 19.85 o 5 8 1 626.23 636.73 33.79 o 6 8 1 540.75 556.27 44.50 o 7 8 1 34.73 32.90 37.07 o 8 8 1 613.74 699.43 69.60 o -8 9 1 3.37 74.94 44.28 o -7 9 1 694.78 609.07 63.34 o -6 9 1 86.22 84.36 27.32 o -5 9 1 3607.41 3552.80 63.44 o -4 9 1 234.88 297.25 38.22 o -3 9 1 5918.94 5904.16 66.52 o -2 9 1 565.61 507.58 29.49 o -1 9 1 5009.26 4949.43 72.10 o 0 9 1 28.19 15.28 14.81 o 1 9 1 9.86 -3.40 12.29 o 2 9 1 2771.31 3068.53 57.49 o 3 9 1 294.39 307.08 26.83 o 4 9 1 2819.65 2675.97 59.82 o 5 9 1 33.40 -3.52 18.41 o 6 9 1 84.88 73.98 29.24 o 7 9 1 69.34 66.71 36.92 o 8 9 1 109.56 166.52 47.00 o -8 10 1 289.46 401.91 81.72 o -7 10 1 1.64 22.61 36.57 o -6 10 1 1671.26 1736.55 94.47 o -5 10 1 33.52 17.42 18.36 o -4 10 1 98.70 78.25 18.34 o -3 10 1 4376.87 4418.56 58.14 o -2 10 1 8.65 -5.36 14.19 o -1 10 1 21.30 18.92 14.52 o 0 10 1 1202.46 1287.56 62.41 o 1 10 1 1625.95 1530.48 42.31 o 2 10 1 3203.29 3127.85 61.04 o 3 10 1 488.09 569.22 49.61 o 4 10 1 2741.58 2842.75 63.51 o 5 10 1 94.39 82.13 24.42 o 6 10 1 889.63 799.59 52.64 o 7 10 1 194.11 193.39 63.38 o 8 10 1 210.77 165.87 53.52 o -8 11 1 223.74 192.30 51.12 o -7 11 1 75.28 83.44 57.08 o -6 11 1 217.67 226.47 36.14 o -5 11 1 0.91 4.41 19.17 o -4 11 1 42.99 41.98 18.55 o -3 11 1 1704.75 1761.31 49.48 o -2 11 1 2137.57 2372.21 54.67 o -1 11 1 2317.91 1921.22 55.21 o 0 11 1 2653.26 2909.33 73.19 o 1 11 1 8739.21 8744.07 292.20 o 2 11 1 241.49 376.36 31.02 o 3 11 1 1276.78 1111.71 40.96 o 4 11 1 151.25 193.94 42.29 o 5 11 1 7.35 27.61 23.00 o 6 11 1 1694.97 1698.66 63.66 o 7 11 1 53.92 100.61 52.08 o 8 11 1 10.56 -3.52 38.56 o -8 12 1 151.96 166.10 70.28 o -7 12 1 517.99 679.90 71.12 o -6 12 1 39.85 35.41 27.62 o -5 12 1 1879.12 1803.63 62.32 o -4 12 1 1440.37 1463.01 66.40 o -3 12 1 1962.45 1984.06 54.35 o -2 12 1 11.67 1.79 16.90 o -1 12 1 1961.87 1772.31 74.05 o 0 12 1 61.53 68.72 65.24 o 1 12 1 125.52 94.01 32.87 o 2 12 1 1118.00 891.22 37.45 o 3 12 1 1.29 7.12 19.14 o 4 12 1 261.94 266.38 31.03 o 5 12 1 1531.24 1486.70 53.94 o 6 12 1 494.50 674.34 78.04 o 7 12 1 658.43 793.02 105.10 o 8 12 1 219.24 266.62 57.05 o -8 13 1 267.11 148.95 52.89 o -7 13 1 53.50 54.26 45.26 o -6 13 1 4.49 6.28 26.30 o -5 13 1 2596.23 2441.14 78.55 o -4 13 1 1156.24 1068.86 41.04 o -3 13 1 18.19 7.55 19.15 o -2 13 1 6.77 11.86 18.44 o -1 13 1 46.60 25.35 24.08 o 0 13 1 6955.57 6002.02 116.86 o 1 13 1 560.42 580.63 46.29 o 2 13 1 77.48 75.28 21.97 o 3 13 1 3273.31 3260.24 71.89 o 4 13 1 4370.51 4049.75 83.47 o 5 13 1 1148.74 1114.71 50.01 o 6 13 1 10.97 14.96 27.54 o 7 13 1 1549.74 1560.59 85.39 o -7 14 1 346.55 435.97 118.21 o -6 14 1 60.27 22.68 29.41 o 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