#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214326.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_2214326_Fobs loop_ _publ_author_name 'Zhao, Yan' 'Qian, Kun' 'Tu, Yong-Gang' 'Li, Jian-Ke' 'Liu, Wei' _publ_section_title ; Di-\m-chlorido-bis{aqua[5-ethyl-2-(5-isopropyl-5-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinato]copper(II)} ; _journal_coeditor_code LH2432 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1972 _journal_page_last m1973 _journal_volume 63 _journal_year 2007 _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 97.012 _cell_angle_gamma 90.000 _cell_length_a 12.9602 _cell_length_b 13.2235 _cell_length_c 10.4526 _exptl_crystal_F_000 836.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file lh2432Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 123 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 377.43 _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 5382.04 5773.88 145.44 o 3 0 0 298.34 294.65 20.60 o 4 0 0 3308.05 3250.51 73.26 o 5 0 0 12281.54 12938.10 312.69 o 6 0 0 18813.11 19768.77 509.58 o 7 0 0 15757.90 16206.98 211.58 o 8 0 0 5311.16 5154.79 126.19 o 9 0 0 561.94 606.01 51.81 o 10 0 0 52.31 52.91 26.61 o 11 0 0 1020.05 1029.98 70.30 o 12 0 0 876.42 758.82 107.26 o 13 0 0 1090.04 1301.67 128.35 o 14 0 0 1690.77 1805.97 155.62 o 15 0 0 197.83 318.87 87.26 o 1 1 0 17517.09 18454.08 252.26 o 2 1 0 1047.25 1088.64 27.35 o 3 1 0 4325.27 4482.14 85.13 o 4 1 0 37.22 19.30 8.82 o 5 1 0 68.14 55.34 11.80 o 6 1 0 593.24 597.69 28.31 o 7 1 0 294.95 378.61 27.03 o 8 1 0 492.46 487.63 31.20 o 9 1 0 708.70 693.47 38.60 o 10 1 0 175.19 172.55 26.65 o 11 1 0 102.40 108.07 28.37 o 12 1 0 2.04 26.97 21.69 o 13 1 0 38.13 55.50 30.07 o 14 1 0 17.97 31.46 27.36 o 15 1 0 172.76 283.18 59.03 o 0 2 0 1870.11 2010.28 39.08 o 1 2 0 232.61 278.24 11.50 o 2 2 0 3454.84 3329.53 52.19 o 3 2 0 255.26 204.90 14.81 o 4 2 0 263.28 275.18 20.47 o 5 2 0 236.41 265.09 23.59 o 6 2 0 106.60 117.75 16.33 o 7 2 0 1144.43 1145.26 40.63 o 8 2 0 143.04 187.24 22.91 o 9 2 0 31.18 46.90 17.35 o 10 2 0 0.48 10.11 19.49 o 11 2 0 53.60 59.89 24.88 o 12 2 0 103.87 175.84 35.63 o 13 2 0 165.20 173.07 42.08 o 14 2 0 20.66 36.24 30.63 o 15 2 0 8.68 30.18 43.27 o 1 3 0 11242.05 12349.27 259.94 o 2 3 0 3424.65 3524.87 105.91 o 3 3 0 30.59 20.36 8.66 o 4 3 0 1745.17 1727.49 47.51 o 5 3 0 187.93 174.15 18.68 o 6 3 0 220.81 212.99 25.07 o 7 3 0 637.20 658.54 31.99 o 8 3 0 412.48 470.51 31.11 o 9 3 0 529.49 483.30 33.97 o 10 3 0 642.32 606.38 49.62 o 11 3 0 87.14 99.91 28.00 o 12 3 0 1.04 6.10 19.36 o 13 3 0 31.52 89.62 38.27 o 14 3 0 39.43 110.17 56.36 o 15 3 0 169.20 228.70 83.99 o 0 4 0 142453.25 135943.28 3404.01 o 1 4 0 59534.43 62342.12 749.46 o 2 4 0 365.39 412.48 22.09 o 3 4 0 456.91 444.81 17.75 o 4 4 0 1775.81 1727.15 54.79 o 5 4 0 6289.65 6644.92 264.29 o 6 4 0 5618.49 5484.42 87.56 o 7 4 0 11746.78 11962.87 395.96 o 8 4 0 2548.15 2460.20 102.13 o 9 4 0 212.32 224.74 33.52 o 10 4 0 15.43 26.64 21.40 o 11 4 0 503.60 500.24 65.52 o 12 4 0 298.21 379.23 62.54 o 13 4 0 811.87 909.38 91.43 o 14 4 0 727.63 821.95 91.91 o 15 4 0 202.30 203.98 83.99 o 1 5 0 8119.17 8459.28 76.84 o 2 5 0 378.10 397.75 16.49 o 3 5 0 151.73 159.43 12.86 o 4 5 0 1565.86 1578.86 60.48 o 5 5 0 346.23 335.42 23.68 o 6 5 0 707.89 662.63 52.11 o 7 5 0 0.16 14.94 14.22 o 8 5 0 67.42 53.35 21.51 o 9 5 0 25.05 24.05 28.11 o 10 5 0 201.93 232.66 49.86 o 11 5 0 54.93 70.11 35.50 o 12 5 0 0.06 16.52 28.13 o 13 5 0 51.05 73.09 40.33 o 14 5 0 1.99 0.52 34.58 o 15 5 0 23.40 0.00 53.08 o 0 6 0 6917.71 6805.63 93.08 o 1 6 0 2598.50 2530.12 39.71 o 2 6 0 3422.45 3135.32 52.33 o 3 6 0 4.33 6.27 5.70 o 4 6 0 524.25 523.16 21.77 o 5 6 0 1050.04 1013.88 51.27 o 6 6 0 2256.26 2252.13 57.37 o 7 6 0 1832.60 1594.53 70.74 o 8 6 0 1233.03 1062.63 76.95 o 9 6 0 102.67 109.64 38.87 o 10 6 0 14.98 36.73 31.46 o 11 6 0 188.19 199.24 50.52 o 12 6 0 648.99 717.23 84.04 o 13 6 0 403.73 483.35 77.12 o 14 6 0 207.41 283.78 67.64 o 1 7 0 2513.70 2349.10 41.69 o 2 7 0 256.77 268.99 18.04 o 3 7 0 491.20 498.81 29.89 o 4 7 0 519.52 454.64 30.99 o 5 7 0 53.30 53.87 17.11 o 6 7 0 584.23 594.28 49.14 o 7 7 0 61.66 47.36 24.47 o 8 7 0 18.16 21.91 23.18 o 9 7 0 402.79 376.24 61.18 o 10 7 0 182.52 204.92 51.03 o 11 7 0 35.35 34.25 33.63 o 12 7 0 4.55 1.77 34.72 o 13 7 0 2.11 50.27 38.20 o 14 7 0 7.73 0.00 36.59 o 0 8 0 16457.38 17121.83 300.94 o 1 8 0 6213.99 6162.32 100.66 o 2 8 0 153.22 196.14 21.33 o 3 8 0 64.54 79.30 19.03 o 4 8 0 138.06 163.27 24.13 o 5 8 0 303.11 338.07 30.87 o 6 8 0 826.79 772.37 53.63 o 7 8 0 1269.06 1055.63 63.22 o 8 8 0 651.52 571.22 56.24 o 9 8 0 8.93 11.04 21.53 o 10 8 0 15.38 11.62 28.38 o 11 8 0 6.75 15.04 32.06 o 12 8 0 27.16 40.25 36.41 o 13 8 0 43.42 72.37 42.51 o 1 9 0 1001.56 986.50 38.42 o 2 9 0 49.63 70.81 17.69 o 3 9 0 50.77 40.72 16.10 o 4 9 0 12.95 36.05 17.05 o 5 9 0 0.37 0.00 17.53 o 6 9 0 0.66 1.46 19.86 o 7 9 0 32.28 21.21 22.72 o 8 9 0 4.20 14.82 24.09 o 9 9 0 5.15 8.96 23.52 o 10 9 0 0.99 0.00 30.05 o 11 9 0 21.07 58.05 39.97 o 12 9 0 13.92 40.51 37.20 o 13 9 0 24.92 39.92 38.36 o 0 10 0 1460.00 1244.05 75.03 o 1 10 0 3186.92 3321.66 83.08 o 2 10 0 735.98 791.04 37.70 o 3 10 0 41.93 18.65 15.31 o 4 10 0 105.06 119.03 29.42 o 5 10 0 1067.22 936.65 59.16 o 6 10 0 1130.39 1124.68 66.60 o 7 10 0 1274.78 1208.92 71.16 o 8 10 0 621.12 635.43 62.80 o 9 10 0 72.17 104.47 34.40 o 10 10 0 10.81 30.98 37.63 o 11 10 0 161.98 196.85 54.81 o 12 10 0 331.01 315.70 68.25 o 1 11 0 86.63 68.07 21.50 o 2 11 0 94.64 121.74 25.81 o 3 11 0 46.64 37.97 22.73 o 4 11 0 91.76 75.07 21.63 o 5 11 0 19.20 20.38 22.51 o 6 11 0 165.51 162.65 36.68 o 7 11 0 73.71 54.48 26.59 o 8 11 0 26.47 54.95 27.44 o 9 11 0 41.66 55.36 29.08 o 10 11 0 29.54 20.34 27.21 o 11 11 0 1.16 9.99 32.13 o 0 12 0 1139.75 940.10 71.15 o 1 12 0 132.52 92.73 23.35 o 2 12 0 3.10 39.10 18.80 o 3 12 0 9.26 40.70 22.04 o 4 12 0 8.21 13.33 21.18 o 5 12 0 8.52 30.43 22.45 o 6 12 0 4.14 19.32 22.08 o 7 12 0 16.11 12.76 25.29 o 8 12 0 8.30 0.00 22.02 o 9 12 0 0.15 21.16 27.97 o 10 12 0 3.08 4.09 28.64 o 1 13 0 38.27 71.33 21.73 o 2 13 0 1.32 8.88 20.86 o 3 13 0 38.49 87.30 28.98 o 4 13 0 19.15 60.01 32.61 o 5 13 0 8.47 24.50 30.69 o 6 13 0 0.14 63.16 34.31 o 7 13 0 21.54 74.72 40.72 o 8 13 0 0.56 1.87 27.84 o 9 13 0 1.14 20.07 28.69 o 0 14 0 388.78 385.30 61.70 o 1 14 0 333.44 448.05 53.41 o 2 14 0 234.32 338.94 60.85 o 3 14 0 10.83 14.19 29.81 o 4 14 0 22.52 48.20 34.46 o 5 14 0 97.41 66.84 39.45 o 6 14 0 279.47 333.97 68.39 o 7 14 0 214.47 261.29 64.90 o 8 14 0 123.10 119.44 51.97 o 1 15 0 4.29 33.04 33.28 o 2 15 0 2.74 85.31 40.19 o 3 15 0 1.07 32.57 37.41 o 4 15 0 1.42 57.77 38.95 o 5 15 0 19.20 36.48 39.87 o 6 15 0 16.33 8.05 39.69 o 2 16 0 13.78 95.52 45.63 o 3 16 0 0.00 52.15 42.24 o -15 1 1 71.61 97.40 38.65 o -14 1 1 443.83 458.16 66.55 o -13 1 1 970.76 1047.04 65.84 o -12 1 1 520.08 590.40 54.21 o -11 1 1 568.86 582.80 42.43 o -10 1 1 436.53 463.71 37.89 o -9 1 1 18.97 34.51 16.64 o -8 1 1 3515.47 3494.86 75.00 o -7 1 1 5999.56 6042.06 94.52 o -6 1 1 3668.00 3498.35 79.04 o -5 1 1 7102.41 7036.99 135.32 o -4 1 1 6526.35 6795.23 91.87 o -3 1 1 241.58 252.05 17.64 o -2 1 1 11546.51 11965.18 92.57 o -1 1 1 21.25 23.16 5.34 o 0 1 1 11920.36 13112.99 87.88 o 1 1 1 8257.01 8989.75 80.91 o 2 1 1 79.53 104.85 9.85 o 3 1 1 4123.79 4208.23 44.31 o 4 1 1 3466.87 3741.67 52.35 o 5 1 1 16.85 9.20 8.36 o 6 1 1 104.05 42.12 12.57 o 7 1 1 2698.13 2483.80 57.40 o 8 1 1 3365.91 3392.21 71.79 o 9 1 1 1206.63 1105.77 46.07 o 10 1 1 53.39 69.66 23.13 o 11 1 1 1327.10 1256.31 64.62 o 12 1 1 1235.99 1215.84 85.42 o 13 1 1 378.88 456.30 66.21 o 14 1 1 539.02 606.08 77.51 o 15 1 1 200.97 254.81 59.59 o -15 2 1 34.26 39.63 49.09 o -14 2 1 39.70 118.53 61.08 o -13 2 1 65.45 58.92 26.62 o -12 2 1 53.38 79.61 27.51 o -11 2 1 10.30 6.09 16.13 o -10 2 1 23.01 0.00 15.09 o -9 2 1 170.90 190.02 26.30 o -8 2 1 449.57 461.62 32.59 o -7 2 1 210.55 232.46 24.35 o -6 2 1 5.42 7.09 12.53 o -5 2 1 29.34 80.33 16.04 o -4 2 1 9551.41 9753.48 262.74 o -3 2 1 994.18 871.27 28.06 o -2 2 1 89.80 56.56 9.16 o -1 2 1 11685.81 11736.72 191.45 o 0 2 1 17155.40 18228.48 152.89 o 1 2 1 4219.77 4563.32 55.23 o 2 2 1 45.35 107.74 11.46 o 3 2 1 217.77 191.87 15.64 o 4 2 1 38.71 81.26 9.94 o 5 2 1 71.33 73.84 11.15 o 6 2 1 833.60 856.36 31.84 o 7 2 1 626.96 709.02 32.10 o 8 2 1 110.01 124.53 20.10 o 9 2 1 435.86 463.42 42.82 o 10 2 1 1198.57 1277.14 63.74 o 11 2 1 715.15 763.36 56.22 o 12 2 1 78.65 60.89 28.55 o 13 2 1 8.27 15.90 26.36 o 14 2 1 3.59 15.99 25.61 o 15 2 1 24.70 40.72 50.90 o -15 3 1 13.14 57.45 51.63 o -14 3 1 93.46 124.14 44.12 o -13 3 1 174.89 232.14 53.40 o -12 3 1 18.30 42.09 32.76 o -11 3 1 57.31 79.65 27.76 o -10 3 1 213.41 210.68 28.55 o -9 3 1 3.11 3.23 13.63 o -8 3 1 1236.12 1205.33 54.59 o -7 3 1 1497.47 1499.44 88.19 o -6 3 1 15.00 14.37 13.06 o -5 3 1 617.23 591.27 50.58 o -4 3 1 1589.41 1609.45 47.61 o -3 3 1 2874.78 2911.36 100.13 o -2 3 1 672.15 676.96 30.54 o -1 3 1 594.23 552.44 20.05 o 0 3 1 168.32 195.31 9.85 o 1 3 1 8.24 28.26 7.12 o 2 3 1 147.60 165.80 11.78 o 3 3 1 177.83 240.10 17.91 o 4 3 1 127.22 139.83 16.57 o 5 3 1 31.55 66.95 10.70 o 6 3 1 1085.10 1222.80 39.31 o 7 3 1 147.80 148.40 18.76 o 8 3 1 409.77 447.82 40.51 o 9 3 1 242.62 239.49 34.38 o 10 3 1 31.77 35.81 22.60 o 11 3 1 489.75 453.22 48.25 o 12 3 1 449.85 502.68 52.93 o 13 3 1 24.79 81.65 33.02 o 14 3 1 84.06 22.91 41.81 o 15 3 1 62.70 68.72 58.54 o -15 4 1 22.89 30.32 42.18 o -14 4 1 13.89 19.15 35.27 o -13 4 1 0.76 17.70 31.28 o -12 4 1 1.66 0.00 24.47 o -11 4 1 153.06 164.67 44.64 o -10 4 1 10.52 0.00 26.72 o -9 4 1 16.02 26.04 19.47 o -8 4 1 321.10 304.53 34.39 o -7 4 1 94.02 87.20 22.27 o -6 4 1 0.17 9.60 12.00 o -5 4 1 7.88 12.11 9.65 o -4 4 1 663.37 649.19 24.10 o -3 4 1 26.12 50.59 12.18 o -2 4 1 6392.46 5882.32 104.02 o -1 4 1 227.45 269.13 17.86 o 0 4 1 10.18 4.27 5.77 o 1 4 1 181.86 154.70 10.70 o 2 4 1 175.16 204.84 13.73 o 3 4 1 2390.76 2215.50 78.18 o 4 4 1 12.08 20.55 10.16 o 5 4 1 686.46 617.93 30.51 o 6 4 1 68.95 74.11 12.38 o 7 4 1 2.47 3.00 13.88 o 8 4 1 178.89 178.35 30.37 o 9 4 1 502.30 568.05 48.20 o 10 4 1 67.05 78.16 26.23 o 11 4 1 67.41 103.09 27.91 o 12 4 1 60.09 106.70 38.03 o 13 4 1 0.73 0.00 29.85 o 14 4 1 15.26 0.00 38.90 o 15 4 1 15.94 43.63 53.45 o -15 5 1 100.23 124.44 52.18 o -14 5 1 500.30 507.91 80.33 o -13 5 1 838.19 1003.85 97.02 o -12 5 1 716.10 782.56 84.58 o -11 5 1 586.21 627.60 73.60 o -10 5 1 389.78 377.92 59.14 o -9 5 1 64.18 84.59 32.72 o -8 5 1 2506.50 2003.03 97.17 o -7 5 1 5295.04 5321.08 165.46 o -6 5 1 5753.29 5478.20 213.94 o -5 5 1 8075.58 8045.90 255.98 o -4 5 1 5246.95 5261.24 109.95 o -3 5 1 372.61 348.79 23.86 o -2 5 1 1196.46 1229.30 39.36 o -1 5 1 4073.07 3883.89 94.31 o 0 5 1 17201.72 17587.44 102.46 o 1 5 1 9077.08 9261.58 72.75 o 2 5 1 2479.12 2463.15 65.10 o 3 5 1 1536.34 1479.85 50.03 o 4 5 1 149.94 145.98 17.89 o 5 5 1 1243.00 1154.51 41.20 o 6 5 1 905.67 791.65 37.81 o 7 5 1 3330.26 3112.69 101.86 o 8 5 1 3345.94 3241.51 120.55 o 9 5 1 1545.72 1420.72 66.43 o 10 5 1 12.80 0.00 25.33 o 11 5 1 1038.85 947.00 78.54 o 12 5 1 933.52 896.35 87.26 o 13 5 1 580.36 682.68 83.34 o 14 5 1 575.76 755.91 135.26 o -14 6 1 0.15 0.00 33.97 o -13 6 1 0.02 14.51 33.42 o -12 6 1 70.84 28.42 33.89 o -11 6 1 79.32 40.93 34.11 o -10 6 1 107.57 107.78 40.74 o -9 6 1 98.82 92.49 37.12 o -8 6 1 117.57 96.88 36.78 o -7 6 1 19.42 0.00 23.50 o -6 6 1 167.96 173.79 30.95 o -5 6 1 2.33 0.17 15.07 o -4 6 1 611.39 563.30 31.56 o -3 6 1 2430.83 2343.19 58.20 o -2 6 1 21.95 23.47 12.15 o -1 6 1 4899.14 5071.26 71.22 o 0 6 1 3298.83 3501.93 63.58 o 1 6 1 27.19 32.71 8.65 o 2 6 1 283.32 253.62 16.85 o 3 6 1 12.34 9.98 8.45 o 4 6 1 499.91 543.82 29.55 o 5 6 1 167.11 181.44 21.91 o 6 6 1 874.68 839.00 39.47 o 7 6 1 557.74 599.66 43.56 o 8 6 1 195.99 197.78 35.12 o 9 6 1 25.13 27.01 29.35 o 10 6 1 559.97 511.26 68.00 o 11 6 1 154.44 208.36 50.52 o 12 6 1 4.71 0.93 30.22 o 13 6 1 0.14 5.87 33.31 o 14 6 1 0.03 14.77 41.35 o -14 7 1 2.00 0.00 35.67 o -13 7 1 39.96 49.09 40.05 o -12 7 1 122.20 153.36 49.64 o -11 7 1 65.12 76.11 39.73 o -10 7 1 116.45 105.46 41.62 o -9 7 1 14.34 17.20 30.19 o -8 7 1 10.50 18.52 26.71 o -7 7 1 83.86 58.19 25.20 o -6 7 1 687.86 707.51 52.09 o -5 7 1 314.14 301.54 29.61 o -4 7 1 33.91 41.79 16.52 o -3 7 1 1305.81 1245.10 44.62 o -2 7 1 472.88 456.83 30.07 o -1 7 1 3280.39 3305.50 47.92 o 0 7 1 1792.28 1705.07 36.18 o 1 7 1 1218.72 1167.45 30.80 o 2 7 1 1006.96 1038.92 29.08 o 3 7 1 85.71 93.27 13.54 o 4 7 1 106.52 115.63 14.97 o 5 7 1 250.65 258.93 35.12 o 6 7 1 1766.19 1497.52 69.22 o 7 7 1 504.61 548.74 50.95 o 8 7 1 159.44 163.35 35.31 o 9 7 1 7.62 10.19 22.39 o 10 7 1 3.77 8.71 26.84 o 11 7 1 100.93 125.84 44.29 o 12 7 1 1.28 9.57 29.87 o 13 7 1 38.50 49.89 39.42 o 14 7 1 13.20 16.67 39.47 o -13 8 1 0.95 25.74 38.86 o -12 8 1 17.44 38.27 39.20 o -11 8 1 84.00 122.35 46.28 o -10 8 1 51.20 15.99 32.60 o -9 8 1 35.89 50.71 35.25 o -8 8 1 114.45 84.64 30.25 o -7 8 1 72.91 72.88 26.17 o -6 8 1 5.76 7.58 18.70 o -5 8 1 238.13 247.58 29.59 o -4 8 1 333.62 364.72 32.25 o -3 8 1 662.97 648.96 39.26 o -2 8 1 1410.97 1370.76 43.60 o -1 8 1 1248.01 1176.34 31.62 o 0 8 1 3.07 11.60 9.35 o 1 8 1 341.02 333.78 20.81 o 2 8 1 498.46 549.65 24.19 o 3 8 1 506.65 451.58 32.22 o 4 8 1 457.59 509.12 44.22 o 5 8 1 257.36 233.74 35.47 o 6 8 1 33.78 45.68 23.63 o 7 8 1 30.42 34.47 23.67 o 8 8 1 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