#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:55:19 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181203 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/82/2228256.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228256_Fobs loop_ _publ_author_name 'Zhang, Shu-Ping' 'Wei, Ying' 'Shao, Si-Chang' _publ_section_title ; [2-Hydroxy-N'-(4-oxo-4-phenylbutan-2-ylidene)benzohydrazidato(2{-})]pyridinecopper(II) ; _journal_coeditor_code BX2325 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1635 _journal_volume 66 _journal_year 2010 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.7096 _cell_length_b 22.9060 _cell_length_c 20.9833 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.7831 _cod_data_source_file bx2325Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 542.42 _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' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 4 0 0 664.02 487.58 81.49 o 6 0 0 12399.12 11000.56 377.36 o 8 0 0 2035.69 2033.54 240.32 o 1 1 0 851.78 710.65 35.60 o 3 1 0 685.58 340.89 57.22 o 5 1 0 1373.74 1249.99 64.27 o 7 1 0 597.11 647.80 76.58 o 0 2 0 99747.18 111486.34 2832.51 o 2 2 0 12317.70 12647.59 291.44 o 4 2 0 1929.06 1553.34 122.58 o 6 2 0 4258.09 3833.90 200.47 o 8 2 0 1088.17 1102.64 158.13 o 1 3 0 958.06 705.44 35.98 o 3 3 0 152.97 361.42 38.09 o 5 3 0 0.61 62.03 22.76 o 7 3 0 179.41 118.22 44.61 o 0 4 0 23750.27 26621.56 693.11 o 2 4 0 4275.00 4997.98 138.82 o 4 4 0 1334.86 1534.66 78.05 o 6 4 0 14.01 34.42 37.61 o 8 4 0 79.66 169.23 117.21 o 1 5 0 1801.44 2098.64 69.96 o 3 5 0 285.06 475.12 44.42 o 5 5 0 824.01 973.06 77.42 o 7 5 0 3251.26 2802.74 140.26 o 0 6 0 6042.80 5353.56 135.31 o 2 6 0 20549.04 21928.88 491.01 o 4 6 0 7587.15 6415.64 196.18 o 6 6 0 3277.28 2987.09 137.10 o 8 6 0 618.69 625.50 105.97 o 1 7 0 5522.80 4858.74 137.19 o 3 7 0 357.26 458.28 47.35 o 5 7 0 3210.23 3044.95 129.45 o 7 7 0 2368.60 2226.33 132.71 o 9 7 0 189.24 226.45 160.91 o 0 8 0 26930.81 25145.13 552.22 o 2 8 0 8620.78 7948.42 213.18 o 4 8 0 17975.38 18572.67 454.31 o 6 8 0 7508.29 7109.63 237.29 o 8 8 0 1297.84 1193.98 203.22 o 1 9 0 11891.66 12804.96 310.01 o 3 9 0 2031.16 2109.16 95.43 o 5 9 0 6800.11 5996.73 203.55 o 7 9 0 167.08 299.83 65.93 o 9 9 0 340.82 325.07 105.42 o 0 10 0 19547.71 19401.47 442.39 o 2 10 0 15437.41 15348.12 375.36 o 4 10 0 2284.60 2184.43 107.21 o 6 10 0 1590.83 1482.44 110.30 o 8 10 0 359.04 517.75 133.16 o 1 11 0 23974.47 27232.95 474.66 o 3 11 0 2744.65 2531.07 145.60 o 5 11 0 192.14 247.12 56.87 o 7 11 0 403.09 463.43 77.03 o 9 11 0 138.65 94.81 91.09 o 0 12 0 5535.27 5270.31 183.84 o 2 12 0 148.40 86.58 36.59 o 4 12 0 117.74 66.09 59.46 o 6 12 0 458.34 515.00 82.16 o 8 12 0 0.19 75.76 93.28 o 1 13 0 287.54 286.98 29.98 o 3 13 0 985.37 972.03 83.79 o 5 13 0 1711.87 1532.83 126.68 o 7 13 0 67.66 116.45 63.45 o 0 14 0 6130.13 5267.60 158.08 o 2 14 0 5261.57 4831.94 146.63 o 4 14 0 3466.38 3426.03 154.58 o 6 14 0 4460.36 4119.51 183.20 o 8 14 0 17.48 231.99 80.14 o 1 15 0 1947.59 2131.28 81.54 o 3 15 0 1423.65 1280.23 84.92 o 5 15 0 84.26 160.25 66.04 o 7 15 0 847.74 1050.56 109.85 o 0 16 0 5983.81 5270.46 338.11 o 2 16 0 9917.57 9166.00 235.70 o 4 16 0 13175.87 11957.50 306.06 o 6 16 0 4181.57 3742.91 172.59 o 8 16 0 6.02 50.04 65.93 o 1 17 0 414.90 515.63 47.94 o 3 17 0 75.30 44.09 38.74 o 5 17 0 448.05 554.58 77.09 o 7 17 0 140.91 210.28 73.67 o 0 18 0 94.13 179.87 84.62 o 2 18 0 1143.03 1053.18 110.26 o 4 18 0 6019.56 5610.87 212.89 o 6 18 0 156.24 343.72 76.41 o 1 19 0 296.09 176.67 56.57 o 3 19 0 88.31 124.00 55.97 o 5 19 0 267.78 385.55 77.08 o 7 19 0 2.93 140.59 58.31 o 0 20 0 236.13 157.24 175.13 o 2 20 0 8.22 101.51 57.13 o 4 20 0 307.57 282.28 72.01 o 6 20 0 311.45 290.89 68.36 o 1 21 0 100.15 61.53 48.08 o 3 21 0 5.10 59.57 57.84 o 5 21 0 46.32 147.18 59.81 o 0 22 0 4940.13 3909.29 320.77 o 2 22 0 969.06 1269.05 113.99 o 4 22 0 323.53 480.74 83.44 o 6 22 0 347.32 371.58 70.39 o 1 23 0 156.10 97.73 55.54 o 3 23 0 908.27 966.42 104.61 o 5 23 0 9.68 96.27 75.30 o 0 24 0 3418.40 3436.97 311.76 o 2 24 0 2581.91 2598.20 152.08 o 4 24 0 846.01 943.60 163.07 o 1 25 0 45.18 10.50 79.32 o 3 25 0 129.41 205.65 73.12 o 5 25 0 0.82 23.76 78.51 o 0 26 0 465.59 651.61 180.67 o 2 26 0 636.72 666.03 93.93 o 4 26 0 131.11 195.67 76.54 o 1 27 0 1.17 237.82 97.78 o 3 27 0 35.68 136.78 74.53 o 0 28 0 0.93 67.97 126.58 o 2 28 0 74.32 235.85 99.86 o 1 29 0 0.03 72.75 92.16 o 2 0 1 12671.15 12425.13 282.48 o 4 0 1 794.84 703.79 45.67 o 6 0 1 267.85 337.66 46.75 o 8 0 1 22.24 175.47 111.32 o -9 1 1 143.99 39.19 135.25 o -7 1 1 317.01 298.04 62.08 o -5 1 1 722.56 767.10 54.70 o -3 1 1 2972.13 3186.07 100.41 o -1 1 1 3118.51 3394.62 83.34 o 1 1 1 3048.24 3287.41 85.40 o 3 1 1 2886.96 3269.92 130.29 o 5 1 1 838.92 852.48 59.83 o 7 1 1 294.46 292.41 81.98 o 9 1 1 145.47 18.03 131.08 o -8 2 1 510.47 578.44 157.44 o -6 2 1 2401.61 2367.15 133.76 o -4 2 1 7579.02 7480.51 407.84 o -2 2 1 31383.72 30913.59 1781.58 o 0 2 1 25584.98 27650.52 855.56 o 2 2 1 31564.19 33124.75 598.75 o 4 2 1 7551.16 7951.09 214.93 o 6 2 1 2303.39 2274.10 96.38 o 8 2 1 549.95 516.71 144.61 o -9 3 1 700.21 1171.44 240.32 o -7 3 1 396.07 414.60 80.41 o -5 3 1 1104.06 1139.63 97.58 o -3 3 1 747.88 830.37 60.07 o -1 3 1 16963.46 19746.79 816.33 o 1 3 1 17060.32 20005.93 372.74 o 3 3 1 672.19 820.42 54.08 o 5 3 1 1083.48 905.17 61.04 o 7 3 1 403.67 405.51 82.49 o -6 4 1 3177.21 2957.79 167.32 o -4 4 1 8151.04 7375.13 260.46 o -2 4 1 18661.63 19347.68 562.83 o 0 4 1 3681.48 3543.78 78.87 o 2 4 1 20947.37 21491.83 462.66 o 4 4 1 8167.53 7539.78 216.31 o 6 4 1 2760.95 2616.17 234.91 o 8 4 1 1344.26 1201.28 138.42 o -9 5 1 365.12 349.21 175.82 o -7 5 1 228.85 233.14 95.08 o -5 5 1 470.62 496.18 72.31 o -3 5 1 3157.39 2992.85 218.62 o -1 5 1 1303.43 1530.67 56.47 o 1 5 1 1264.24 1528.43 58.67 o 3 5 1 3256.63 3066.51 109.37 o 5 5 1 595.36 656.45 68.31 o 7 5 1 124.91 141.29 129.00 o -8 6 1 339.88 496.49 101.85 o -6 6 1 5485.00 4965.72 226.54 o -4 6 1 3715.87 3245.91 123.07 o -2 6 1 5013.72 4919.17 163.22 o 0 6 1 10163.63 9773.12 197.25 o 2 6 1 5891.51 5776.21 154.90 o 4 6 1 3778.12 3404.91 128.46 o 6 6 1 5314.19 4988.74 187.66 o 8 6 1 383.60 404.73 86.81 o -9 7 1 51.45 184.49 147.38 o -7 7 1 5.07 14.93 45.21 o -5 7 1 845.27 1136.71 84.94 o -3 7 1 442.16 467.22 46.55 o -1 7 1 564.79 664.28 43.05 o 1 7 1 558.22 601.74 42.21 o 3 7 1 434.74 410.41 57.91 o 5 7 1 911.32 1344.20 94.82 o 7 7 1 11.18 -47.70 56.33 o -8 8 1 208.60 420.67 83.34 o -6 8 1 665.94 687.36 77.86 o -4 8 1 439.18 549.17 59.34 o -2 8 1 2875.52 2699.55 98.80 o 0 8 1 12873.49 12650.13 255.75 o 2 8 1 2790.53 2464.91 97.89 o 4 8 1 436.53 538.78 58.82 o 6 8 1 669.87 732.43 82.83 o 8 8 1 207.43 104.01 80.28 o -9 9 1 9.10 -34.13 85.94 o -7 9 1 175.63 255.37 58.34 o -5 9 1 74.71 97.29 40.03 o -3 9 1 2192.25 2199.55 98.17 o -1 9 1 793.55 986.02 48.34 o 1 9 1 761.12 927.46 44.81 o 3 9 1 2153.91 2374.42 102.96 o 5 9 1 50.39 122.52 45.87 o 7 9 1 173.16 207.69 72.37 o -8 10 1 745.06 765.28 106.40 o -6 10 1 2443.78 2390.30 125.73 o -4 10 1 5226.12 4887.07 172.05 o -2 10 1 15822.62 14800.95 317.17 o 0 10 1 19014.34 17376.51 377.73 o 2 10 1 16004.31 15003.56 367.93 o 4 10 1 5725.72 5225.51 178.79 o 6 10 1 2233.63 2118.94 127.69 o 8 10 1 819.35 800.42 130.91 o -9 11 1 58.07 110.54 96.96 o -7 11 1 144.56 154.35 62.82 o -5 11 1 1590.25 1463.01 127.04 o -3 11 1 98.66 130.78 38.52 o -1 11 1 3147.08 3357.55 102.84 o 1 11 1 3053.61 3256.13 112.39 o 3 11 1 96.98 126.99 43.44 o 5 11 1 1642.91 1523.41 106.17 o 7 11 1 185.59 42.77 117.04 o 9 11 1 46.77 -33.29 124.15 o -8 12 1 727.56 972.54 115.22 o -6 12 1 2928.34 3093.81 149.47 o -4 12 1 6563.52 5834.99 199.06 o -2 12 1 18983.54 19123.28 462.55 o 0 12 1 8849.96 7770.36 145.94 o 2 12 1 18970.54 19208.55 465.38 o 4 12 1 6226.44 5622.95 198.90 o 6 12 1 2850.84 2837.77 173.37 o 8 12 1 777.60 624.04 106.05 o -7 13 1 96.98 172.35 88.04 o -5 13 1 971.60 1015.26 83.14 o -3 13 1 493.42 587.47 58.85 o -1 13 1 495.92 536.40 39.29 o 1 13 1 473.91 470.29 47.99 o 3 13 1 590.15 747.60 76.90 o 5 13 1 965.99 1009.56 155.61 o 7 13 1 47.35 -16.16 67.16 o -8 14 1 397.05 496.87 111.83 o -6 14 1 666.34 713.03 84.53 o -4 14 1 2240.34 2347.13 111.92 o -2 14 1 4578.58 4503.35 139.59 o 0 14 1 3552.14 3316.79 88.37 o 2 14 1 4664.60 4490.16 197.13 o 4 14 1 2337.45 2447.38 131.53 o 6 14 1 533.11 558.04 113.75 o 8 14 1 375.76 441.18 99.43 o -7 15 1 176.64 298.39 55.43 o -5 15 1 287.51 350.08 63.57 o -3 15 1 30.33 31.80 36.96 o -1 15 1 31.31 13.95 21.19 o 1 15 1 33.32 68.34 27.07 o 3 15 1 31.94 45.42 133.86 o 5 15 1 297.70 286.11 80.56 o 7 15 1 179.22 176.06 107.33 o -8 16 1 8.75 28.21 80.18 o -6 16 1 432.71 400.69 68.90 o -4 16 1 528.12 694.91 78.40 o -2 16 1 312.29 322.78 45.95 o 0 16 1 1233.63 1171.66 84.35 o 2 16 1 246.44 253.61 55.20 o 4 16 1 462.91 682.09 146.69 o 6 16 1 471.76 537.02 101.94 o 8 16 1 11.39 91.44 65.86 o -7 17 1 29.12 97.69 54.59 o -5 17 1 1985.60 1991.43 195.87 o -3 17 1 1649.03 1663.41 122.66 o -1 17 1 615.68 627.96 44.57 o 1 17 1 619.16 564.76 51.80 o 3 17 1 1677.75 1680.54 149.23 o 5 17 1 1980.44 1868.58 169.35 o 7 17 1 36.36 108.74 67.69 o -6 18 1 836.29 907.08 85.02 o -4 18 1 1967.49 2149.21 104.49 o -2 18 1 4698.37 4271.19 139.95 o 0 18 1 6179.51 5809.47 168.85 o 2 18 1 4396.38 4047.80 163.83 o 4 18 1 1815.29 1806.36 126.60 o 6 18 1 908.09 920.62 105.51 o -7 19 1 38.39 31.99 58.97 o -5 19 1 1000.20 1126.93 91.58 o -3 19 1 441.65 512.08 63.38 o -1 19 1 468.67 448.13 70.73 o 1 19 1 480.51 252.48 77.95 o 3 19 1 389.47 526.85 74.97 o 5 19 1 1050.10 1017.58 122.47 o 7 19 1 16.83 25.83 76.87 o -6 20 1 1102.03 1107.12 100.27 o -4 20 1 649.30 813.11 76.97 o -2 20 1 787.25 858.64 93.79 o 0 20 1 1230.12 1276.74 81.63 o 2 20 1 1084.83 1005.92 127.60 o 4 20 1 690.80 854.76 99.39 o 6 20 1 1089.57 993.52 111.74 o -5 21 1 75.58 172.16 59.50 o -3 21 1 215.40 233.17 84.06 o -1 21 1 25.25 -43.30 44.90 o 1 21 1 28.75 29.18 46.15 o 3 21 1 188.95 210.98 92.41 o 5 21 1 79.02 163.87 62.92 o -6 22 1 165.31 208.48 68.07 o -4 22 1 313.42 311.75 112.88 o -2 22 1 612.55 768.82 88.56 o 0 22 1 2961.24 2753.33 184.87 o 2 22 1 460.29 629.45 123.11 o 4 22 1 427.28 475.87 112.51 o 6 22 1 153.43 326.75 73.23 o -5 23 1 30.94 -8.16 65.32 o -3 23 1 31.94 145.36 65.43 o -1 23 1 105.73 150.10 51.70 o 1 23 1 103.68 20.85 55.92 o 3 23 1 33.97 133.31 65.19 o 5 23 1 34.79 291.13 82.60 o -4 24 1 368.34 654.12 92.32 o -2 24 1 411.03 413.61 85.39 o 0 24 1 376.79 370.64 106.50 o 2 24 1 460.24 560.24 90.31 o 4 24 1 355.56 414.63 161.89 o -5 25 1 38.57 86.20 88.32 o -3 25 1 15.12 84.99 69.37 o -1 25 1 24.43 30.80 100.57 o 1 25 1 28.19 3.28 83.73 o 3 25 1 19.37 31.02 71.27 o 5 25 1 26.17 111.92 79.31 o -4 26 1 790.75 833.00 145.66 o -2 26 1 971.95 1058.28 112.26 o 0 26 1 1862.43 1648.24 180.57 o 2 26 1 1029.69 938.00 140.99 o 4 26 1 820.88 859.54 148.98 o -3 27 1 161.44 192.69 73.17 o -1 27 1 122.78 424.11 112.64 o 1 27 1 123.96 91.91 93.66 o 3 27 1 163.90 86.38 124.74 o -2 28 1 960.43 773.63 135.11 o 0 28 1 1303.53 880.00 136.82 o 2 28 1 982.01 747.52 128.46 o -1 29 1 0.07 -5.89 94.85 o 1 29 1 0.03 172.95 98.16 o 0 0 2 149646.23 162723.86 3388.94 o 2 0 2 223233.17 244334.81 4394.94 o 4 0 2 18034.17 17203.56 511.26 o 6 0 2 5126.68 4620.07 146.41 o 8 0 2 1523.68 1547.21 164.77 o -9 1 2 299.97 326.48 104.28 o -7 1 2 685.04 809.23 73.35 o -5 1 2 1036.93 1113.16 147.62 o -3 1 2 4848.90 4152.04 183.09 o -1 1 2 7608.26 8267.34 198.87 o 1 1 2 7737.17 8475.88 150.21 o 3 1 2 4843.35 4670.97 133.90 o 5 1 2 997.43 1101.87 66.11 o 7 1 2 826.43 842.48 95.82 o 9 1 2 291.29 728.25 198.71 o -8 2 2 945.14 763.97 140.27 o -6 2 2 3415.85 3044.13 150.54 o -4 2 2 4967.33 4798.94 153.03 o -2 2 2 18433.57 19801.39 329.31 o 0 2 2 71165.66 75136.27 1838.13 o 2 2 2 16590.08 17958.77 364.67 o 4 2 2 5377.68 5248.36 137.40 o 6 2 2 3341.06 2939.49 132.06 o 8 2 2 943.38 907.43 132.83 o -9 3 2 60.66 78.70 87.81 o -7 3 2 396.50 514.99 86.77 o -5 3 2 247.63 415.66 49.59 o -3 3 2 395.16 413.02 36.79 o -1 3 2 12947.92 14612.32 255.04 o 1 3 2 13062.48 15108.43 252.38 o 3 3 2 450.41 508.19 36.49 o 5 3 2 220.76 291.73 36.81 o 7 3 2 462.08 578.78 111.33 o -8 4 2 184.04 194.51 87.21 o -6 4 2 243.42 292.04 51.64 o -4 4 2 788.58 1044.42 93.86 o -2 4 2 3342.69 2997.15 81.68 o 0 4 2 21575.41 25008.71 531.07 o 2 4 2 3254.76 2911.04 91.08 o 4 4 2 817.30 1128.12 75.39 o 6 4 2 240.06 375.11 77.96 o 8 4 2 180.30 215.42 83.02 o -9 5 2 263.38 209.11 156.05 o -7 5 2 675.33 662.80 65.32 o -5 5 2 3749.87 3405.46 131.00 o -3 5 2 452.92 405.81 38.84 o -1 5 2 6498.83 6467.92 127.80 o 1 5 2 6329.93 6464.48 151.54 o 3 5 2 514.80 456.99 43.90 o 5 5 2 3915.51 3406.92 139.05 o 7 5 2 668.84 622.65 84.08 o -8 6 2 455.41 509.22 93.72 o -6 6 2 3399.00 3365.71 140.86 o -4 6 2 13789.98 13178.04 400.08 o -2 6 2 5875.75 5423.83 156.52 o 0 6 2 11443.80 12838.16 252.45 o 2 6 2 6071.28 5421.90 186.21 o 4 6 2 12797.57 12198.38 279.89 o 6 6 2 3501.64 3283.01 144.47 o 8 6 2 503.08 686.99 109.92 o -9 7 2 714.87 600.98 194.55 o -7 7 2 1785.74 1672.19 96.53 o -5 7 2 2785.39 2514.48 246.74 o -3 7 2 497.23 549.74 75.71 o -1 7 2 509.12 690.27 38.81 o 1 7 2 523.07 698.04 30.94 o 3 7 2 515.15 540.73 40.41 o 5 7 2 2817.34 2559.08 113.07 o 7 7 2 1871.76 1760.21 145.68 o 9 7 2 652.29 1016.77 172.35 o -8 8 2 1318.09 1486.57 137.09 o -6 8 2 4218.16 4047.81 270.11 o -4 8 2 18406.91 16031.48 966.87 o -2 8 2 31988.84 32201.02 620.52 o 0 8 2 7088.51 6758.44 151.36 o 2 8 2 32298.96 32816.43 1377.25 o 4 8 2 17041.42 15578.13 339.85 o 6 8 2 4340.92 4434.88 211.62 o 8 8 2 1508.81 1449.44 155.08 o -9 9 2 462.36 596.52 101.47 o -7 9 2 1623.99 1475.40 113.22 o -5 9 2 753.76 899.43 78.75 o -3 9 2 4637.19 4344.23 127.97 o -1 9 2 3314.71 3579.61 138.46 o 1 9 2 3192.40 3736.71 138.27 o 3 9 2 4586.95 4189.18 176.67 o 5 9 2 836.08 1072.66 108.08 o 7 9 2 1654.22 1472.03 141.65 o 9 9 2 437.46 460.88 146.00 o -8 10 2 428.33 570.45 94.94 o -6 10 2 764.31 801.09 74.95 o -4 10 2 4552.16 3963.98 144.99 o -2 10 2 11098.01 10037.33 232.27 o 0 10 2 23544.15 23765.09 461.91 o 2 10 2 11005.23 10550.08 328.01 o 4 10 2 4508.04 3969.86 182.79 o 6 10 2 866.02 1038.68 116.59 o 8 10 2 413.07 377.87 124.67 o -9 11 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