#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209127.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_2209127_Fobs loop_ _publ_author_name 'You, Zhong-Lu' _publ_section_title ; Methanol[4-nitro-2-(2-pyridylmethyliminomethyl)phenolato]copper(II) perchlorate ; _journal_coeditor_code CI2062 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1207 _journal_page_last m1209 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.186 _cell_angle_gamma 90.000 _cell_length_a 7.1657 _cell_length_b 19.2952 _cell_length_c 12.5444 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file ci2062Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2062 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.67 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 70880.72 72304.11 796.83 o 4 0 0 14222.01 13812.15 302.87 o 6 0 0 6570.49 5271.97 794.27 o 8 0 0 82.67 218.73 142.00 o 1 1 0 4778.72 5273.56 74.87 o 2 1 0 83328.12 84568.46 717.47 o 3 1 0 7953.32 8620.83 143.47 o 4 1 0 8467.71 8233.12 160.02 o 5 1 0 397.58 413.92 54.67 o 6 1 0 1445.15 1624.99 118.32 o 7 1 0 244.63 108.54 62.24 o 8 1 0 832.85 976.53 271.93 o 0 2 0 324.18 382.42 20.77 o 1 2 0 13434.43 14305.67 157.92 o 2 2 0 145.25 165.50 25.22 o 3 2 0 1507.47 1688.23 80.51 o 4 2 0 974.38 1046.66 69.75 o 5 2 0 1430.69 1555.57 87.02 o 6 2 0 548.48 524.02 74.50 o 7 2 0 52.21 83.92 69.23 o 8 2 0 30.53 -17.75 260.20 o 1 3 0 642.55 646.95 25.79 o 2 3 0 463.25 548.85 53.81 o 3 3 0 791.23 954.48 61.38 o 4 3 0 187.86 171.05 33.79 o 5 3 0 19.53 -6.43 39.43 o 6 3 0 1167.50 1140.18 118.73 o 7 3 0 14.08 96.89 72.60 o 8 3 0 16.22 11.97 91.61 o 0 4 0 4257.30 4348.43 105.77 o 1 4 0 20332.27 21699.09 209.41 o 2 4 0 104.89 132.26 18.77 o 3 4 0 29.89 58.68 17.08 o 4 4 0 1410.36 1286.01 65.65 o 5 4 0 165.18 144.56 50.97 o 6 4 0 557.97 556.56 90.23 o 7 4 0 14.47 46.75 107.20 o 8 4 0 230.00 224.88 86.14 o 1 5 0 2244.57 2059.95 58.11 o 2 5 0 2158.51 1993.54 72.09 o 3 5 0 4947.64 4695.01 121.70 o 4 5 0 1080.51 1112.83 86.15 o 5 5 0 82.29 76.03 41.91 o 6 5 0 332.84 352.97 75.10 o 7 5 0 84.08 132.80 54.25 o 8 5 0 147.89 95.47 72.73 o 0 6 0 5186.85 5379.46 143.91 o 1 6 0 72.29 65.62 26.32 o 2 6 0 1454.91 1482.29 50.71 o 3 6 0 400.46 405.45 49.35 o 4 6 0 162.10 179.85 44.20 o 5 6 0 221.29 292.85 71.62 o 6 6 0 362.76 456.44 86.47 o 7 6 0 17.86 37.17 48.32 o 8 6 0 6.92 -16.27 63.73 o 1 7 0 292.63 353.58 39.99 o 2 7 0 58.98 126.32 25.31 o 3 7 0 19.54 6.48 23.75 o 4 7 0 28.98 38.60 35.52 o 5 7 0 72.66 -0.94 67.73 o 6 7 0 73.69 81.57 51.98 o 7 7 0 34.71 54.48 50.98 o 8 7 0 8.20 88.60 67.82 o 0 8 0 7946.25 7450.72 194.28 o 1 8 0 2776.04 2591.27 78.88 o 2 8 0 372.37 409.26 39.50 o 3 8 0 65.08 81.15 28.61 o 4 8 0 217.94 151.83 63.41 o 5 8 0 736.70 691.38 104.86 o 6 8 0 160.32 185.17 72.35 o 7 8 0 111.64 71.25 51.80 o 8 8 0 37.63 123.82 91.02 o 1 9 0 530.56 562.40 51.64 o 2 9 0 1465.63 1404.50 64.32 o 3 9 0 4139.93 3966.69 125.90 o 4 9 0 7.87 -46.11 46.65 o 5 9 0 21.44 40.65 73.12 o 6 9 0 467.24 497.68 89.91 o 7 9 0 329.23 316.10 72.47 o 8 9 0 2.16 151.95 55.68 o 0 10 0 370.19 348.29 67.60 o 1 10 0 3025.92 2726.10 92.54 o 2 10 0 72.21 91.45 29.64 o 3 10 0 793.68 767.43 73.67 o 4 10 0 193.27 197.90 68.52 o 5 10 0 1598.11 1480.10 147.77 o 6 10 0 71.90 104.93 58.29 o 7 10 0 0.22 -21.81 56.48 o 1 11 0 646.33 623.90 66.67 o 2 11 0 58.93 79.86 32.76 o 3 11 0 1075.26 1074.07 114.74 o 4 11 0 1.95 20.30 49.31 o 5 11 0 180.73 204.11 65.70 o 6 11 0 152.62 266.35 73.03 o 7 11 0 92.68 140.87 63.50 o 0 12 0 4049.41 4198.29 176.81 o 1 12 0 2128.12 2412.98 110.34 o 2 12 0 2.11 47.26 36.04 o 3 12 0 21.72 23.94 53.12 o 4 12 0 803.04 898.25 117.11 o 5 12 0 612.39 592.60 99.50 o 6 12 0 20.54 49.29 50.23 o 7 12 0 128.57 230.26 61.04 o 1 13 0 6397.20 6162.20 169.18 o 2 13 0 1121.53 1086.05 92.07 o 3 13 0 10228.13 9276.39 314.33 o 4 13 0 1.29 39.94 49.94 o 5 13 0 1.10 33.37 50.13 o 6 13 0 211.69 234.91 69.86 o 7 13 0 716.77 639.93 100.90 o 0 14 0 1585.46 1634.69 146.27 o 1 14 0 18813.25 16379.11 271.74 o 2 14 0 275.15 327.78 72.91 o 3 14 0 1034.45 965.15 119.95 o 4 14 0 169.73 213.77 65.32 o 5 14 0 3524.66 3396.48 311.39 o 6 14 0 216.32 296.74 65.94 o 7 14 0 27.44 28.11 58.38 o 1 15 0 2660.19 2650.10 119.08 o 2 15 0 5134.34 4405.10 188.47 o 3 15 0 3861.19 4189.91 204.20 o 4 15 0 951.04 969.31 123.43 o 5 15 0 5.90 97.08 67.19 o 6 15 0 248.08 326.28 66.40 o 0 16 0 4681.20 4132.86 199.69 o 1 16 0 191.22 293.29 56.88 o 2 16 0 291.37 282.81 64.65 o 3 16 0 40.74 72.41 43.16 o 4 16 0 792.27 733.35 106.62 o 5 16 0 30.25 71.01 64.19 o 6 16 0 155.14 98.30 52.52 o 1 17 0 501.78 532.18 87.39 o 2 17 0 17.55 74.06 45.05 o 3 17 0 659.04 770.97 104.66 o 4 17 0 21.67 78.44 51.27 o 5 17 0 88.73 161.03 99.35 o 6 17 0 31.30 91.53 62.36 o 0 18 0 3169.03 2970.39 180.81 o 1 18 0 65.25 110.87 47.53 o 2 18 0 395.58 423.33 76.91 o 3 18 0 368.19 417.30 80.85 o 4 18 0 139.83 139.19 51.01 o 5 18 0 247.13 172.79 84.48 o 1 19 0 4.16 84.06 47.75 o 2 19 0 686.74 692.75 117.06 o 3 19 0 1.44 -21.39 43.70 o 4 19 0 33.62 67.19 49.15 o 5 19 0 34.47 99.89 90.67 o 0 20 0 59.85 76.13 80.35 o 1 20 0 49.42 135.06 55.51 o 2 20 0 23.88 218.10 63.80 o 3 20 0 1.30 31.30 53.90 o 4 20 0 170.49 163.35 82.23 o 1 21 0 70.85 58.59 47.70 o 2 21 0 18.72 58.02 44.69 o 3 21 0 148.64 150.76 56.51 o 4 21 0 0.21 42.04 60.86 o 0 22 0 180.67 172.26 104.67 o 1 22 0 198.77 224.33 80.44 o 2 22 0 27.39 50.89 45.51 o 3 22 0 65.37 260.37 127.74 o 1 23 0 88.70 191.76 69.66 o 2 23 0 520.77 624.21 130.87 o -7 0 1 811.57 409.85 112.64 o -5 0 1 26.34 -19.56 42.38 o -3 0 1 23632.90 25336.84 395.47 o -1 0 1 1988.40 2024.66 57.13 o 1 0 1 15471.26 16336.34 223.70 o 3 0 1 11231.57 12215.10 616.43 o 5 0 1 907.58 988.32 112.95 o 7 0 1 436.86 498.68 217.61 o -8 1 1 156.54 236.28 89.59 o -7 1 1 25.53 76.80 45.76 o -6 1 1 766.40 782.47 84.75 o -5 1 1 2582.97 2336.59 99.22 o -4 1 1 2737.13 2562.03 88.04 o -3 1 1 1648.44 1752.15 65.36 o -2 1 1 985.06 1071.71 48.37 o -1 1 1 2907.94 2940.40 50.08 o 0 1 1 12752.15 13568.88 132.62 o 1 1 1 126.65 151.20 17.19 o 2 1 1 17686.42 18019.16 199.07 o 3 1 1 4271.22 4359.55 102.13 o 4 1 1 14216.88 12558.34 209.64 o 5 1 1 1404.74 1457.78 94.07 o 6 1 1 1277.63 1149.27 102.91 o 7 1 1 6.24 -19.67 82.49 o 8 1 1 193.06 274.14 120.41 o -8 2 1 463.88 355.21 130.38 o -7 2 1 26.82 10.33 50.52 o -6 2 1 2404.48 2267.43 134.64 o -5 2 1 47.60 -13.76 37.57 o -4 2 1 1725.64 1477.83 83.60 o -3 2 1 44.38 140.60 28.42 o -2 2 1 22909.89 22549.07 227.45 o -1 2 1 499.91 588.79 22.88 o 0 2 1 1636.05 1693.38 33.28 o 1 2 1 1691.05 1834.14 67.33 o 2 2 1 27985.68 29078.26 278.51 o 3 2 1 73.15 143.24 28.37 o 4 2 1 532.78 576.67 56.21 o 5 2 1 455.10 567.53 61.82 o 6 2 1 3371.07 2966.07 182.76 o 7 2 1 7.40 15.30 66.30 o 8 2 1 504.38 434.50 147.74 o -8 3 1 101.13 57.77 116.03 o -7 3 1 110.42 67.48 59.88 o -6 3 1 898.64 810.83 88.87 o -5 3 1 266.13 258.46 58.22 o -4 3 1 2113.72 2152.42 86.26 o -3 3 1 1114.54 1109.77 53.40 o -2 3 1 729.09 785.92 40.88 o -1 3 1 197.44 235.97 20.04 o 0 3 1 40980.39 41154.32 326.81 o 1 3 1 3853.76 4096.13 84.31 o 2 3 1 5868.97 6012.76 112.94 o 3 3 1 12690.42 12538.13 181.89 o 4 3 1 1208.27 1260.40 80.92 o 5 3 1 1017.81 1092.71 95.46 o 6 3 1 782.01 888.20 111.48 o 7 3 1 172.91 200.70 83.60 o 8 3 1 151.58 90.53 89.26 o -8 4 1 7.62 -25.15 53.97 o -7 4 1 8.53 60.96 72.69 o -6 4 1 11.69 48.85 35.97 o -5 4 1 52.47 64.94 42.82 o -4 4 1 61.40 116.98 24.86 o -3 4 1 2396.87 2322.57 124.12 o -2 4 1 1.50 21.29 24.16 o -1 4 1 1042.47 1065.27 41.28 o 0 4 1 29.76 7.60 13.60 o 1 4 1 3338.42 3302.73 65.54 o 2 4 1 640.73 680.34 53.76 o 3 4 1 2790.97 2764.64 77.28 o 4 4 1 302.80 375.80 48.25 o 5 4 1 1022.51 1235.14 124.19 o 6 4 1 39.42 80.21 53.11 o 7 4 1 107.97 19.25 101.05 o 8 4 1 93.80 156.56 192.44 o -8 5 1 89.39 3.45 65.46 o -7 5 1 76.54 132.66 64.11 o -6 5 1 179.51 210.37 62.93 o -5 5 1 514.92 523.08 87.21 o -4 5 1 817.23 832.27 77.46 o -3 5 1 686.96 730.11 64.75 o -2 5 1 404.25 469.71 46.72 o -1 5 1 462.88 573.99 39.40 o 0 5 1 2335.39 2256.98 60.78 o 1 5 1 1645.43 1772.73 53.79 o 2 5 1 9.68 24.33 17.74 o 3 5 1 619.73 654.68 55.84 o 4 5 1 121.76 194.28 37.69 o 5 5 1 40.20 66.22 50.75 o 6 5 1 56.84 96.28 59.05 o 7 5 1 243.74 274.92 68.58 o 8 5 1 95.29 171.38 80.11 o -8 6 1 57.01 120.46 62.78 o -7 6 1 314.50 357.78 73.51 o -6 6 1 672.26 735.32 102.99 o -5 6 1 70.36 72.05 39.40 o -4 6 1 46.13 36.77 44.10 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92.65 123.24 34.93 o 1 10 1 43.38 82.05 31.01 o 2 10 1 1108.48 1144.47 63.21 o 3 10 1 1221.40 1312.32 124.23 o 4 10 1 6.87 8.15 48.98 o 5 10 1 44.85 -4.44 44.82 o 6 10 1 344.79 335.47 77.44 o 7 10 1 178.34 140.04 58.11 o -7 11 1 2.45 190.87 58.90 o -6 11 1 46.33 188.11 84.31 o -5 11 1 1525.93 1550.00 154.17 o -4 11 1 1785.45 2010.73 178.94 o -3 11 1 509.00 553.53 68.81 o -2 11 1 157.49 224.43 38.20 o -1 11 1 5410.72 4834.46 138.98 o 0 11 1 4510.72 4192.26 118.83 o 1 11 1 5514.00 5212.24 131.61 o 2 11 1 164.61 191.31 36.87 o 3 11 1 719.36 602.31 93.38 o 4 11 1 147.10 186.87 65.45 o 5 11 1 2034.62 1987.99 172.66 o 6 11 1 4.09 -2.01 46.42 o 7 11 1 11.79 49.89 63.94 o -7 12 1 752.03 764.10 111.60 o -6 12 1 6.86 62.25 47.65 o -5 12 1 250.64 325.31 76.96 o -4 12 1 199.02 197.90 70.43 o -3 12 1 5879.35 5582.77 220.34 o -2 12 1 42.43 130.86 43.73 o -1 12 1 2589.93 2374.49 108.73 o 0 12 1 103.21 119.39 39.95 o 1 12 1 4928.94 4365.18 125.99 o 2 12 1 5.30 22.30 43.08 o 3 12 1 5217.61 4431.15 186.95 o 4 12 1 0.51 68.45 51.70 o 5 12 1 272.07 319.90 73.93 o 6 12 1 50.61 159.00 55.53 o 7 12 1 660.97 765.32 150.91 o -7 13 1 36.79 60.24 83.53 o -6 13 1 463.02 585.99 92.00 o -5 13 1 684.47 842.89 115.17 o -4 13 1 647.72 799.66 108.52 o -3 13 1 886.88 836.84 120.73 o -2 13 1 650.93 737.44 80.14 o -1 13 1 921.03 925.61 88.56 o 0 13 1 2298.38 2384.76 167.24 o 1 13 1 334.00 323.33 57.45 o 2 13 1 597.49 567.50 91.66 o 3 13 1 1441.77 1462.71 139.41 o 4 13 1 1841.71 2221.96 178.76 o 5 13 1 701.41 826.98 136.50 o 6 13 1 170.48 276.13 68.75 o 7 13 1 0.78 125.91 58.37 o -7 14 1 23.41 104.35 76.31 o -6 14 1 370.57 366.73 76.17 o -5 14 1 19.38 37.87 49.93 o -4 14 1 573.87 638.28 97.30 o -3 14 1 560.17 624.06 92.74 o -2 14 1 1691.92 1572.10 114.20 o -1 14 1 163.87 258.86 56.80 o 0 14 1 1490.36 1529.36 100.55 o 1 14 1 265.77 302.16 54.46 o 2 14 1 3937.09 3470.38 170.13 o 3 14 1 293.30 352.12 73.85 o 4 14 1 0.28 123.82 55.45 o 5 14 1 13.90 66.42 54.23 o 6 14 1 786.33 724.73 144.65 o -6 15 1 88.21 83.03 48.18 o -5 15 1 1522.54 1409.93 149.35 o -4 15 1 344.18 400.21 79.06 o -3 15 1 816.16 757.33 107.02 o -2 15 1 42.56 52.09 37.31 o -1 15 1 2588.05 2226.84 125.63 o 0 15 1 616.17 653.78 74.28 o 1 15 1 877.54 712.54 82.92 o 2 15 1 5.22 58.67 44.91 o 3 15 1 2485.49 2285.67 178.20 o 4 15 1 245.27 395.39 81.62 o 5 15 1 1472.87 1281.97 145.48 o 6 15 1 11.59 63.65 74.33 o -6 16 1 0.22 58.18 56.76 o -5 16 1 56.96 180.64 57.29 o -4 16 1 12.63 38.71 52.20 o -3 16 1 3546.81 3205.68 188.33 o -2 16 1 1.43 72.25 46.76 o -1 16 1 1927.63 1715.12 125.81 o 0 16 1 841.03 927.29 83.09 o 1 16 1 2677.88 2276.01 164.14 o 2 16 1 618.97 596.48 92.26 o 3 16 1 2797.42 2624.10 189.44 o 4 16 1 117.54 111.09 53.36 o 5 16 1 171.97 140.74 68.82 o 6 16 1 264.07 307.11 69.58 o -6 17 1 1.25 -35.21 100.52 o -5 17 1 523.68 590.05 105.51 o -4 17 1 42.86 53.54 66.61 o -3 17 1 250.59 263.23 65.86 o -2 17 1 142.72 166.91 58.54 o -1 17 1 1594.56 1754.31 127.60 o 0 17 1 236.84 269.22 49.80 o 1 17 1 3252.06 3193.50 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