#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/53/2235341.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_2235341_Fobs loop_ _publ_author_name 'Zhong, Baoyun' 'Li, Shengli' 'Chen, Guifang' _publ_section_title ; Aqua[1-(pyridin-2-yl)ethanone oximato][1-(2-pyridin-2-yl)ethanone oxime]copper(II) perchlorate monohydrate ; _journal_coeditor_code AA2060 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m874 _journal_volume 68 _journal_year 2012 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.235 _cell_angle_gamma 90.000 _cell_length_a 6.3526 _cell_length_b 15.7199 _cell_length_c 9.8235 _exptl_crystal_F_000 482.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file aa2060Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110417b in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 236.62 _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' 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 3 8 -9 114.30 132.67 15.61 o 3 9 -9 68.31 84.81 13.73 o 4 9 -9 76.93 100.37 15.00 o 3 10 -9 42.35 40.42 8.20 o 2 11 -9 45.40 34.70 9.64 o 3 5 -8 181.62 206.71 17.54 o 3 6 -8 7.26 6.21 6.72 o 4 6 -8 42.25 54.77 10.48 o 3 7 -8 65.47 73.81 11.52 o 4 7 -8 229.91 252.32 20.73 o 5 7 -8 211.14 220.07 19.65 o 3 8 -8 65.29 81.38 12.46 o 4 8 -8 16.05 12.65 8.27 o 5 8 -8 7.27 7.62 9.12 o 3 9 -8 59.91 65.82 12.27 o 4 9 -8 101.74 142.83 42.36 o 5 9 -8 82.34 135.12 127.57 o 1 10 -8 22.63 20.54 7.43 o 2 10 -8 22.11 33.47 8.98 o 3 10 -8 196.00 222.54 28.14 o 4 10 -8 61.21 67.81 10.37 o 1 11 -8 25.24 23.27 8.84 o 2 11 -8 132.52 132.15 14.67 o 3 11 -8 31.35 26.10 7.13 o 4 11 -8 6.33 0.91 6.60 o 1 12 -8 142.83 148.94 15.47 o 2 12 -8 147.59 166.42 15.80 o 3 12 -8 105.21 125.21 11.25 o 2 13 -8 3.79 6.21 8.13 o 2 3 -7 589.08 582.25 32.20 o 3 3 -7 104.35 118.61 12.55 o 4 3 -7 19.30 25.39 7.00 o 2 4 -7 309.45 319.40 19.89 o 3 4 -7 434.25 483.57 28.68 o 4 4 -7 262.75 308.78 22.80 o 2 5 -7 140.41 162.57 14.10 o 3 5 -7 277.02 295.71 21.16 o 4 5 -7 120.27 132.90 13.96 o 5 5 -7 78.74 81.33 11.80 o 2 6 -7 415.50 425.37 26.42 o 3 6 -7 713.49 717.79 41.04 o 4 6 -7 456.61 495.37 32.58 o 5 6 -7 143.73 133.99 15.42 o 6 6 -7 151.96 141.13 16.50 o 2 7 -7 65.81 63.80 10.25 o 3 7 -7 9.11 12.60 6.86 o 4 7 -7 45.38 25.06 8.13 o 5 7 -7 19.69 23.88 8.79 o 6 7 -7 4.04 4.18 8.37 o 2 8 -7 20.01 19.70 7.66 o 3 8 -7 110.24 106.72 12.79 o 4 8 -7 207.27 216.59 19.28 o 5 8 -7 197.11 324.07 273.82 o 0 9 -7 1.11 1.22 5.45 o 2 9 -7 59.19 51.76 9.83 o 3 9 -7 13.01 8.31 5.53 o 4 9 -7 127.96 159.77 27.29 o 5 9 -7 153.91 224.52 92.38 o 1 10 -7 56.33 61.45 9.83 o 2 10 -7 112.41 112.66 9.42 o 3 10 -7 111.48 131.31 10.50 o 4 10 -7 61.64 80.88 10.01 o 5 10 -7 28.36 32.30 11.92 o 1 11 -7 213.85 221.99 17.49 o 2 11 -7 302.22 311.93 16.36 o 3 11 -7 61.49 58.13 8.47 o 4 11 -7 114.80 131.55 16.34 o 1 12 -7 0.09 -0.19 6.44 o 2 12 -7 51.70 54.93 7.47 o 3 12 -7 16.52 14.77 6.21 o 4 12 -7 19.91 10.29 6.61 o 1 13 -7 112.40 134.55 15.14 o 2 13 -7 250.17 278.05 15.24 o 3 13 -7 88.63 94.85 10.21 o 1 14 -7 13.28 13.77 9.45 o 2 14 -7 13.59 9.78 9.54 o 2 0 -6 529.20 564.10 30.23 o 3 0 -6 708.31 693.76 38.46 o 2 1 -6 95.73 91.96 8.37 o 3 1 -6 9.76 13.87 4.75 o 4 1 -6 215.85 229.98 16.08 o 2 2 -6 202.28 204.41 13.40 o 3 2 -6 956.31 953.13 49.46 o 4 2 -6 340.23 378.73 25.06 o 5 2 -6 31.12 40.43 7.95 o 2 3 -6 327.96 322.98 20.73 o 3 3 -6 405.81 458.37 26.47 o 4 3 -6 419.16 423.30 25.15 o 5 3 -6 293.54 298.58 20.54 o 6 3 -6 93.40 96.23 12.41 o 2 4 -6 110.83 115.13 10.67 o 3 4 -6 299.05 302.10 21.11 o 4 4 -6 625.46 629.21 38.13 o 5 4 -6 248.64 216.12 17.68 o 6 4 -6 118.45 106.86 13.21 o 2 5 -6 1259.11 1227.31 62.01 o 3 5 -6 575.63 625.41 37.56 o 4 5 -6 267.23 230.41 18.80 o 5 5 -6 582.72 609.70 36.48 o 6 5 -6 140.03 144.09 15.80 o 2 6 -6 15.98 19.18 5.92 o 3 6 -6 38.73 41.32 8.42 o 4 6 -6 59.17 56.13 9.45 o 5 6 -6 48.03 35.45 9.64 o 6 6 -6 27.53 21.86 9.17 o 2 7 -6 669.28 609.38 35.87 o 3 7 -6 264.59 259.65 20.45 o 4 7 -6 165.06 167.60 15.23 o 5 7 -6 417.05 730.36 426.73 o 6 7 -6 204.76 192.66 18.62 o 2 8 -6 11.22 11.47 6.53 o 3 8 -6 18.49 13.40 7.15 o 4 8 -6 150.42 191.21 38.22 o 5 8 -6 10.68 14.80 7.37 o 6 8 -6 15.65 30.02 38.62 o 0 9 -6 232.40 242.16 17.39 o 1 9 -6 224.52 220.77 15.19 o 2 9 -6 270.01 276.47 13.42 o 3 9 -6 41.25 30.74 5.85 o 4 9 -6 107.23 109.03 11.82 o 5 9 -6 175.08 245.16 90.03 o 6 9 -6 62.00 106.91 84.34 o 0 10 -6 165.10 179.87 14.20 o 1 10 -6 239.28 241.93 17.07 o 2 10 -6 2.71 1.24 4.10 o 3 10 -6 34.44 35.12 6.40 o 4 10 -6 312.09 369.42 30.91 o 5 10 -6 105.75 130.38 31.99 o 0 11 -6 191.72 208.03 15.61 o 1 11 -6 11.21 -0.99 5.31 o 2 11 -6 27.21 34.15 6.24 o 3 11 -6 332.32 309.81 15.94 o 4 11 -6 45.87 47.21 8.03 o 5 11 -6 8.86 8.01 6.94 o 1 12 -6 389.57 401.02 25.62 o 2 12 -6 250.02 270.31 14.56 o 3 12 -6 249.00 243.34 13.76 o 4 12 -6 187.19 189.20 22.19 o 1 13 -6 8.53 8.42 7.80 o 2 13 -6 16.76 11.80 5.84 o 3 13 -6 13.68 9.75 6.12 o 4 13 -6 4.15 1.68 6.18 o 1 14 -6 116.12 145.79 14.53 o 2 14 -6 140.11 139.78 11.04 o 3 14 -6 88.63 93.95 12.43 o 1 15 -6 8.33 8.09 8.89 o 2 15 -6 54.49 53.86 8.60 o 3 15 -6 18.82 22.85 7.18 o 2 1 -5 1495.08 1296.80 45.46 o 3 1 -5 1671.67 1828.78 64.20 o 4 1 -5 493.60 498.84 20.25 o 5 1 -5 244.58 229.50 11.14 o 6 1 -5 224.62 162.76 15.28 o 2 2 -5 513.77 562.57 22.43 o 3 2 -5 108.45 100.21 6.27 o 4 2 -5 953.75 1016.97 52.37 o 5 2 -5 255.61 257.58 18.24 o 6 2 -5 10.94 12.83 7.05 o 7 2 -5 35.86 31.22 9.50 o 1 3 -5 1011.95 1076.77 51.57 o 2 3 -5 567.16 548.96 27.93 o 3 3 -5 1201.98 1238.73 63.09 o 4 3 -5 148.24 130.74 12.93 o 5 3 -5 29.00 39.30 8.09 o 6 3 -5 193.80 193.41 16.92 o 7 3 -5 77.01 74.94 11.80 o 1 4 -5 2428.48 2322.04 119.74 o 2 4 -5 117.49 126.51 11.99 o 3 4 -5 636.11 618.68 33.85 o 4 4 -5 1145.46 1238.40 64.17 o 5 4 -5 140.38 135.35 13.73 o 6 4 -5 103.94 112.08 13.07 o 7 4 -5 133.13 133.56 15.80 o 1 5 -5 381.82 410.23 24.35 o 2 5 -5 217.37 210.19 15.56 o 3 5 -5 244.34 241.13 17.35 o 4 5 -5 440.32 416.77 27.03 o 5 5 -5 94.96 98.35 12.65 o 6 5 -5 60.49 72.59 11.33 o 7 5 -5 14.79 22.61 8.79 o 1 6 -5 1018.37 997.51 52.28 o 2 6 -5 525.56 501.90 31.69 o 3 6 -5 683.65 650.89 37.56 o 4 6 -5 1055.00 1189.88 64.69 o 5 6 -5 364.54 527.78 233.60 o 6 6 -5 106.13 175.73 147.34 o -1 7 -5 192.68 202.44 12.55 o 1 7 -5 198.89 207.18 15.56 o 2 7 -5 103.77 89.32 10.20 o 3 7 -5 256.42 243.43 18.05 o 4 7 -5 46.43 59.69 7.46 o 5 7 -5 23.22 17.76 12.48 o 6 7 -5 5.70 5.04 7.75 o -1 8 -5 463.65 436.28 23.69 o 0 8 -5 455.67 491.51 26.00 o 1 8 -5 983.53 961.45 50.51 o 2 8 -5 358.54 369.92 16.27 o 3 8 -5 85.15 89.54 7.56 o 4 8 -5 297.65 308.99 40.76 o 5 8 -5 317.27 399.33 89.89 o 6 8 -5 139.70 200.52 67.25 o 0 9 -5 520.42 553.29 29.99 o 1 9 -5 19.99 16.81 6.58 o 2 9 -5 128.19 111.75 7.97 o 3 9 -5 89.40 82.11 7.72 o 4 9 -5 2.78 0.77 5.03 o 5 9 -5 214.19 255.48 29.15 o 6 9 -5 94.19 122.87 34.72 o 0 10 -5 292.13 355.88 20.64 o 1 10 -5 195.33 198.16 10.99 o 2 10 -5 43.85 53.98 6.31 o 3 10 -5 141.56 138.55 9.59 o 4 10 -5 136.03 143.14 12.58 o 5 10 -5 65.29 87.38 10.08 o 6 10 -5 22.44 31.61 10.58 o 0 11 -5 450.26 525.27 29.62 o 1 11 -5 67.25 70.14 7.12 o 2 11 -5 443.95 408.32 18.25 o 3 11 -5 511.87 540.80 23.31 o 4 11 -5 112.97 103.65 9.91 o 5 11 -5 197.82 195.23 13.84 o 0 12 -5 120.02 126.04 12.04 o 1 12 -5 9.70 15.51 5.13 o 2 12 -5 13.61 14.91 5.35 o 3 12 -5 128.20 124.07 9.82 o 4 12 -5 14.06 13.25 5.93 o 5 12 -5 9.91 2.52 5.85 o 0 13 -5 69.96 93.93 12.04 o 1 13 -5 50.36 48.05 9.40 o 2 13 -5 236.70 249.07 17.28 o 3 13 -5 398.18 411.51 19.52 o 4 13 -5 133.86 131.10 11.18 o 1 14 -5 25.72 21.48 8.79 o 2 14 -5 7.52 6.19 5.53 o 3 14 -5 27.10 28.17 6.75 o 4 14 -5 30.18 27.54 7.47 o 1 15 -5 86.92 113.49 14.81 o 2 15 -5 113.79 123.41 11.29 o 3 15 -5 97.80 96.60 10.20 o 1 16 -5 51.37 51.90 11.66 o 2 16 -5 30.22 28.16 7.28 o 1 0 -4 1834.08 1393.35 68.64 o 2 0 -4 2888.16 3005.13 154.91 o 3 0 -4 949.10 1002.96 52.28 o 4 0 -4 1500.25 1429.13 71.36 o 1 1 -4 3.17 1.18 2.12 o 2 1 -4 472.93 538.07 20.68 o 3 1 -4 222.62 247.55 11.38 o 4 1 -4 46.36 35.31 6.44 o 5 1 -4 121.25 100.56 11.28 o 6 1 -4 75.71 67.79 10.67 o 7 1 -4 21.84 21.86 9.12 o 1 2 -4 1259.75 1273.80 58.86 o 2 2 -4 345.98 399.36 13.83 o 3 2 -4 473.86 489.54 26.70 o 4 2 -4 1512.13 1535.57 78.42 o 5 2 -4 245.65 238.31 18.48 o 6 2 -4 19.14 12.22 7.38 o 7 2 -4 199.12 333.72 180.25 o 1 3 -4 423.82 526.40 30.42 o 2 3 -4 329.30 309.97 13.25 o 3 3 -4 660.55 643.22 36.62 o 4 3 -4 561.15 649.57 35.45 o 5 3 -4 630.49 576.37 32.72 o 6 3 -4 191.63 282.48 460.42 o 7 3 -4 56.48 50.87 11.33 o 1 4 -4 852.65 910.72 46.21 o 2 4 -4 272.28 242.58 16.55 o 3 4 -4 298.67 313.85 19.56 o 4 4 -4 319.82 337.17 22.33 o 5 4 -4 154.90 129.19 14.29 o 6 4 -4 89.94 159.91 135.94 o 7 4 -4 97.89 82.41 12.55 o 1 5 -4 1745.54 1834.61 94.73 o 2 5 -4 610.36 595.27 34.55 o 3 5 -4 2328.34 2316.49 115.37 o 4 5 -4 636.93 662.12 37.94 o 5 5 -4 45.99 62.40 19.06 o 6 5 -4 329.60 422.88 212.40 o 7 5 -4 135.12 119.79 15.09 o -1 6 -4 30.21 27.88 4.37 o 1 6 -4 83.41 84.72 9.03 o 2 6 -4 152.79 175.92 14.20 o 3 6 -4 25.98 30.23 6.72 o 4 6 -4 27.63 29.84 5.70 o 5 6 -4 97.21 109.56 20.90 o 6 6 -4 40.19 52.80 18.52 o 7 6 -4 9.98 16.55 11.64 o -1 7 -4 1301.32 1381.32 66.19 o 0 7 -4 2180.45 2229.19 102.39 o 1 7 -4 250.15 224.77 10.81 o 2 7 -4 530.58 507.53 20.74 o 3 7 -4 1043.77 1037.80 55.52 o 4 7 -4 200.61 209.01 25.72 o 5 7 -4 210.28 243.69 41.42 o 6 7 -4 308.06 394.98 105.94 o -1 8 -4 155.31 178.46 11.75 o 0 8 -4 38.89 43.67 5.83 o 1 8 -4 296.65 299.81 13.35 o 2 8 -4 215.33 195.94 10.53 o 3 8 -4 49.15 48.72 5.95 o 4 8 -4 11.25 15.10 5.11 o 5 8 -4 103.73 135.26 22.05 o 6 8 -4 13.89 15.64 7.00 o -1 9 -4 332.24 360.35 20.03 o 0 9 -4 561.09 542.66 28.21 o 1 9 -4 353.57 361.21 15.50 o 2 9 -4 434.93 401.34 17.19 o 3 9 -4 401.25 401.08 17.52 o 4 9 -4 170.14 186.49 11.28 o 5 9 -4 86.30 113.39 10.27 o 6 9 -4 110.77 129.27 30.09 o -1 10 -4 840.58 910.68 46.59 o 0 10 -4 424.20 444.31 24.54 o 1 10 -4 437.35 423.84 17.32 o 2 10 -4 530.17 528.83 22.75 o 3 10 -4 113.61 104.81 8.19 o 4 10 -4 274.00 297.98 15.00 o 5 10 -4 160.59 171.80 21.04 o 6 10 -4 56.04 64.87 10.04 o 0 11 -4 348.46 380.33 21.39 o 1 11 -4 383.48 407.84 18.00 o 2 11 -4 42.81 34.16 5.62 o 3 11 -4 12.60 11.42 4.78 o 4 11 -4 322.32 340.26 16.89 o 5 11 -4 48.07 55.98 9.03 o 0 12 -4 46.79 51.71 8.74 o 1 12 -4 248.84 238.14 25.55 o 2 12 -4 468.79 500.49 23.69 o 3 12 -4 307.45 315.34 16.11 o 4 12 -4 318.14 313.28 16.65 o 5 12 -4 152.30 147.13 12.16 o 0 13 -4 19.00 23.22 7.66 o 1 13 -4 95.87 95.93 14.29 o 2 13 -4 20.03 18.16 5.48 o 3 13 -4 23.92 21.27 6.49 o 4 13 -4 14.22 17.17 6.24 o 5 13 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-3 2046.07 2114.95 107.75 o 2 4 -3 4352.55 4663.77 234.31 o 3 4 -3 333.61 342.20 14.22 o 4 4 -3 745.31 718.79 21.28 o 5 4 -3 865.51 980.92 165.93 o 6 4 -3 145.63 158.90 54.30 o 7 4 -3 99.00 96.38 14.43 o -2 5 -3 210.91 224.30 10.44 o -1 5 -3 570.37 554.93 27.60 o 1 5 -3 714.83 719.38 38.22 o 2 5 -3 653.63 706.17 38.93 o 3 5 -3 296.11 308.75 14.13 o 4 5 -3 98.55 108.45 11.85 o 5 5 -3 136.91 140.85 15.68 o 6 5 -3 32.71 36.57 10.37 o 7 5 -3 37.35 41.75 10.34 o -2 6 -3 1022.64 1050.59 49.22 o -1 6 -3 1862.58 1869.92 88.62 o 0 6 -3 559.46 532.56 25.67 o 1 6 -3 1607.62 1700.76 56.35 o 2 6 -3 2115.58 2022.22 69.09 o 3 6 -3 741.91 736.72 28.24 o 4 6 -3 406.02 420.22 18.07 o 5 6 -3 449.99 512.44 36.83 o 6 6 -3 219.82 239.82 30.82 o 7 6 -3 121.78 100.32 14.34 o -1 7 -3 256.17 256.92 14.06 o 0 7 -3 1118.54 1171.93 55.52 o 1 7 -3 97.65 87.68 5.84 o 2 7 -3 310.76 351.50 14.80 o 3 7 -3 137.50 142.95 8.36 o 4 7 -3 292.73 279.58 13.82 o 5 7 -3 111.14 123.79 11.24 o 6 7 -3 3.26 4.22 6.02 o -1 8 -3 1628.01 1629.45 76.77 o 0 8 -3 663.44 666.92 33.99 o 1 8 -3 500.01 462.73 18.21 o 2 8 -3 1341.76 1292.76 46.56 o 3 8 -3 575.30 586.06 23.12 o 4 8 -3 370.00 406.79 17.39 o 5 8 -3 240.02 230.88 13.28 o 6 8 -3 232.44 240.39 15.26 o -1 9 -3 31.79 26.56 5.03 o 0 9 -3 486.57 536.74 27.78 o 1 9 -3 375.42 346.04 15.02 o 2 9 -3 49.57 49.52 5.45 o 3 9 -3 365.62 353.64 15.79 o 4 9 -3 3.67 1.50 4.25 o 5 9 -3 12.94 11.60 5.73 o 6 9 -3 151.95 160.18 12.00 o -1 10 -3 321.78 282.69 16.83 o 0 10 -3 572.74 614.73 30.09 o 1 10 -3 570.87 539.23 21.01 o 2 10 -3 237.39 245.67 12.37 o 3 10 -3 33.38 33.94 5.40 o 4 10 -3 96.16 118.03 9.54 o 5 10 -3 86.92 95.88 9.67 o 6 10 -3 38.92 62.14 9.12 o -1 11 -3 235.66 229.66 15.23 o 0 11 -3 1205.77 1277.05 61.30 o 1 11 -3 747.01 804.53 40.83 o 2 11 -3 152.58 130.31 9.24 o 3 11 -3 611.50 633.57 25.61 o 4 11 -3 316.35 326.68 16.41 o 5 11 -3 69.11 72.37 8.77 o 6 11 -3 154.73 159.71 12.69 o -1 12 -3 16.82 11.33 5.50 o 0 12 -3 60.03 64.03 9.36 o 1 12 -3 156.74 155.23 9.74 o 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