#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/45/2204567.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_2204567_Fobs loop_ _publ_author_name 'Huo, Li-Hua' 'Lu, Zhen-Zhong' 'Gao, Shan' 'Zhao, Hui' 'Ng, Seik Weng' _publ_section_title ; Bis[\m-3-(hydroxyimino)butan-2-one benzoylhydrazonato]bis[pyridinecopper(II)] methanol solvate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1611 _journal_page_last m1613 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.695 _cell_angle_gamma 90.000 _cell_length_a 17.6174 _cell_length_b 8.3626 _cell_length_c 23.0992 _exptl_crystal_F_000 1552.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file sj6009Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 373.64 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 22489.66 23715.22 459.58 o 6 0 0 82.09 107.84 64.87 o 8 0 0 41974.25 44901.46 178.41 o 10 0 0 7326.87 8339.35 198.80 o 12 0 0 6668.13 6168.29 128.69 o 14 0 0 6909.62 6984.34 269.33 o 16 0 0 382.51 527.44 136.13 o 18 0 0 399.94 525.66 167.04 o 20 0 0 1758.77 1549.72 186.54 o 22 0 0 287.52 213.78 200.58 o 3 1 0 19338.86 19338.43 82.74 o 5 1 0 20071.30 20199.93 61.92 o 7 1 0 37526.98 38710.77 246.60 o 9 1 0 5882.80 5971.05 115.21 o 11 1 0 2943.86 2889.44 102.43 o 13 1 0 7305.15 7327.16 98.63 o 15 1 0 765.13 933.88 95.62 o 17 1 0 58.01 -65.07 136.24 o 19 1 0 2275.44 2707.12 157.51 o 21 1 0 830.31 746.54 137.09 o 0 2 0 26808.29 28348.04 185.38 o 2 2 0 11667.03 11418.39 67.95 o 4 2 0 211.43 220.59 29.04 o 6 2 0 18857.31 17581.58 168.64 o 8 2 0 7562.75 7110.09 70.17 o 10 2 0 1103.24 1124.61 50.31 o 12 2 0 4764.67 4761.47 65.07 o 14 2 0 7058.64 7034.73 107.49 o 16 2 0 101.35 46.40 112.71 o 18 2 0 1154.39 1264.95 91.87 o 20 2 0 1020.56 1193.87 101.66 o 22 2 0 258.98 315.80 115.83 o 1 3 0 154.62 170.33 16.96 o 3 3 0 41.09 -7.97 21.65 o 5 3 0 9315.32 9504.72 262.44 o 7 3 0 24703.10 24362.97 200.99 o 9 3 0 3247.29 2918.90 43.28 o 11 3 0 1765.33 1668.30 111.34 o 13 3 0 5055.84 5089.79 93.39 o 15 3 0 2802.90 2838.14 120.93 o 17 3 0 7.50 78.22 74.80 o 19 3 0 960.04 963.41 86.59 o 21 3 0 221.22 331.46 112.60 o 0 4 0 5013.38 4841.98 33.85 o 2 4 0 1747.71 1745.56 29.08 o 4 4 0 50.66 70.96 23.72 o 6 4 0 4541.10 4696.83 50.47 o 8 4 0 8821.17 8892.24 191.43 o 10 4 0 101.96 48.25 40.30 o 12 4 0 2064.20 2019.98 48.29 o 14 4 0 2466.16 2404.48 55.41 o 16 4 0 526.38 643.09 57.90 o 18 4 0 124.74 103.89 83.81 o 20 4 0 267.56 358.35 83.93 o 1 5 0 978.20 964.58 25.05 o 3 5 0 88.97 132.39 26.49 o 5 5 0 3981.10 3902.51 42.62 o 7 5 0 5836.81 6104.88 116.05 o 9 5 0 2604.20 2623.55 40.58 o 11 5 0 4.61 -5.65 41.62 o 13 5 0 368.70 375.23 61.56 o 15 5 0 143.13 76.67 51.75 o 17 5 0 69.01 -73.20 74.75 o 19 5 0 35.94 -35.67 87.23 o 0 6 0 1159.97 1127.68 56.00 o 2 6 0 1568.41 1797.41 31.17 o 4 6 0 387.59 437.15 48.48 o 6 6 0 325.36 352.51 34.52 o 8 6 0 250.47 288.13 38.06 o 10 6 0 230.96 228.60 36.41 o 12 6 0 345.93 337.57 65.44 o 14 6 0 23.78 66.50 70.07 o 16 6 0 387.05 336.91 43.21 o 18 6 0 1.61 41.19 85.94 o 1 7 0 1.37 64.76 33.31 o 3 7 0 239.72 328.42 43.18 o 5 7 0 0.60 21.07 32.90 o 7 7 0 35.78 74.80 30.29 o 9 7 0 12.04 15.59 35.52 o 11 7 0 300.88 269.09 33.19 o 13 7 0 392.74 341.10 35.36 o 15 7 0 75.60 59.93 64.12 o 17 7 0 15.89 219.02 113.17 o 0 8 0 4.44 -47.32 55.17 o 2 8 0 22.71 51.28 42.31 o 4 8 0 42.77 45.05 39.54 o 6 8 0 0.52 21.00 37.04 o 8 8 0 1.08 -13.96 36.04 o 10 8 0 9.34 59.76 28.74 o 12 8 0 129.04 240.28 81.11 o 14 8 0 12.21 -83.38 109.05 o 1 9 0 21.07 34.24 58.24 o 3 9 0 3.63 11.73 62.60 o 5 9 0 117.82 40.78 37.07 o 7 9 0 87.11 93.93 42.70 o 9 9 0 0.91 137.24 59.38 o 11 9 0 113.07 99.29 143.12 o 0 10 0 86.13 86.54 78.33 o 2 10 0 10.09 66.98 77.66 o 4 10 0 16.66 75.85 60.77 o 6 10 0 204.49 179.82 68.64 o 8 10 0 43.72 132.32 109.97 o -21 1 1 103.29 145.86 128.27 o -19 1 1 27.82 -77.84 92.55 o -17 1 1 395.77 323.92 101.39 o -15 1 1 791.46 820.91 91.95 o -13 1 1 10.31 109.09 126.23 o -11 1 1 24.24 91.37 120.88 o -9 1 1 9.53 -32.33 43.54 o -7 1 1 4020.17 4315.87 60.18 o -5 1 1 2.10 -33.89 33.89 o -3 1 1 21262.90 23505.44 284.85 o 3 1 1 474.52 509.33 36.43 o 5 1 1 6941.84 7226.72 115.88 o 7 1 1 8260.35 8123.87 50.98 o 9 1 1 10685.95 12071.54 163.72 o 11 1 1 116.55 28.43 61.14 o 13 1 1 42.16 55.70 65.97 o 15 1 1 49.87 -55.64 94.70 o 17 1 1 4.91 151.72 106.25 o 19 1 1 350.33 574.04 121.58 o 21 1 1 1.28 72.52 136.69 o -22 2 1 20.27 38.19 130.62 o -20 2 1 46.74 286.57 88.50 o -18 2 1 539.35 524.45 89.19 o -16 2 1 33.44 25.58 77.00 o -14 2 1 84.10 139.42 81.25 o -12 2 1 11.25 46.40 60.62 o -10 2 1 538.63 550.98 116.50 o -8 2 1 4216.58 4545.03 181.10 o -6 2 1 1.39 20.25 40.16 o -4 2 1 472.06 380.08 66.54 o -2 2 1 31313.39 33579.66 490.90 o 0 2 1 12643.77 13764.67 83.45 o 2 2 1 6397.93 6634.98 42.49 o 4 2 1 396.42 457.74 32.93 o 6 2 1 50.63 113.44 39.73 o 8 2 1 13436.08 14244.22 159.41 o 10 2 1 1957.20 1861.77 52.23 o 12 2 1 1040.72 1069.86 85.50 o 14 2 1 85.70 89.83 84.41 o 16 2 1 37.45 64.05 75.02 o 18 2 1 533.20 452.63 115.61 o 20 2 1 68.85 179.72 102.63 o 22 2 1 1.59 74.09 150.46 o -21 3 1 194.16 159.21 84.70 o -19 3 1 142.24 281.46 79.18 o -17 3 1 320.86 420.61 96.22 o -15 3 1 6.01 95.16 64.29 o -13 3 1 248.48 153.53 47.96 o -11 3 1 3090.16 2868.19 57.18 o -9 3 1 2285.61 2161.10 80.55 o -7 3 1 3020.63 2832.75 42.17 o -5 3 1 1246.51 1301.56 40.80 o -3 3 1 9205.19 9737.04 265.16 o -1 3 1 5917.04 5796.35 25.33 o 1 3 1 3925.02 4351.87 27.86 o 3 3 1 3514.60 3451.89 29.96 o 5 3 1 5976.76 6555.04 326.16 o 7 3 1 15.83 134.88 35.37 o 9 3 1 1319.49 1123.86 57.14 o 11 3 1 3837.77 3402.28 113.06 o 13 3 1 179.20 197.11 60.26 o 15 3 1 147.19 79.54 68.20 o 17 3 1 606.10 526.06 72.20 o 19 3 1 622.01 592.94 94.59 o 21 3 1 58.09 118.56 86.58 o -20 4 1 71.22 83.54 80.98 o -18 4 1 233.54 276.50 78.27 o -16 4 1 172.29 61.97 68.32 o -14 4 1 200.55 201.22 51.37 o -12 4 1 349.99 316.91 49.27 o -10 4 1 5590.12 5461.47 67.67 o -8 4 1 3818.90 3753.91 94.43 o -6 4 1 1117.88 1160.00 23.08 o -4 4 1 2905.77 2785.86 61.18 o -2 4 1 8629.99 8565.28 86.53 o 0 4 1 3016.21 3063.01 36.20 o 2 4 1 906.74 809.33 32.21 o 4 4 1 5266.69 5319.23 60.22 o 6 4 1 6199.86 6175.92 70.65 o 8 4 1 5.40 59.32 36.56 o 10 4 1 1831.11 1800.68 50.25 o 12 4 1 2368.51 2171.82 87.85 o 14 4 1 192.66 146.22 54.03 o 16 4 1 232.35 271.23 68.41 o 18 4 1 881.64 866.74 92.62 o 20 4 1 1.44 -6.88 85.45 o -19 5 1 99.78 114.87 70.40 o -17 5 1 848.85 824.52 88.20 o -15 5 1 681.78 706.25 95.45 o -13 5 1 1289.82 1350.22 47.83 o -11 5 1 2485.03 2481.26 61.60 o -9 5 1 1466.34 1337.02 50.74 o -7 5 1 251.96 293.11 30.34 o -5 5 1 1446.18 1362.59 46.01 o -3 5 1 4142.87 4338.16 112.94 o -1 5 1 326.03 325.49 22.47 o 1 5 1 357.62 370.18 27.96 o 3 5 1 2813.87 2876.16 63.07 o 5 5 1 8091.90 7919.32 111.31 o 7 5 1 1049.13 1019.17 35.58 o 9 5 1 134.02 90.31 34.79 o 11 5 1 1624.54 1562.30 50.44 o 13 5 1 593.38 482.49 54.93 o 15 5 1 415.36 425.73 67.74 o 17 5 1 1171.88 1058.24 75.23 o 19 5 1 297.32 287.53 91.75 o -18 6 1 306.40 222.35 126.85 o -16 6 1 851.48 754.70 75.60 o -14 6 1 1430.37 1286.97 43.04 o -12 6 1 91.96 124.65 65.77 o -10 6 1 558.60 562.24 33.05 o -8 6 1 499.79 494.77 28.04 o -6 6 1 0.07 23.58 30.97 o -4 6 1 4651.69 5118.72 194.44 o -2 6 1 934.65 1027.32 33.80 o 0 6 1 367.55 473.64 41.84 o 2 6 1 2155.50 2468.23 35.56 o 4 6 1 1395.67 1365.74 40.75 o 6 6 1 1145.52 1130.33 47.98 o 8 6 1 289.27 324.88 37.65 o 10 6 1 2622.53 2576.91 42.71 o 12 6 1 1204.96 1215.58 59.53 o 14 6 1 53.56 51.52 47.22 o 16 6 1 958.24 823.06 56.05 o 18 6 1 383.48 436.05 63.44 o -17 7 1 570.28 621.86 114.90 o -15 7 1 579.07 490.54 115.76 o -13 7 1 0.14 32.47 60.47 o -11 7 1 473.61 444.84 40.14 o -9 7 1 1795.08 1691.65 105.90 o -7 7 1 399.60 431.26 34.28 o -5 7 1 104.41 121.73 28.76 o -3 7 1 4281.89 4633.78 132.80 o -1 7 1 999.44 1146.38 60.56 o 1 7 1 4.56 -34.43 34.43 o 3 7 1 6918.98 6880.74 129.71 o 5 7 1 1383.62 1468.92 89.32 o 7 7 1 823.71 837.57 34.90 o 9 7 1 82.51 124.93 41.01 o 11 7 1 3077.66 3214.85 123.00 o 13 7 1 48.54 25.78 46.12 o 15 7 1 1.50 39.67 53.51 o 17 7 1 492.16 398.43 127.83 o -14 8 1 6.63 62.98 108.39 o -12 8 1 4.84 -20.77 53.63 o -10 8 1 969.15 833.44 132.40 o -8 8 1 349.35 366.02 61.74 o -6 8 1 5.07 -10.63 29.34 o -4 8 1 1083.05 1151.96 35.65 o -2 8 1 4283.87 4412.72 127.67 o 0 8 1 677.00 734.02 44.16 o 2 8 1 1421.13 1525.32 53.22 o 4 8 1 1615.32 1681.39 64.99 o 6 8 1 249.66 313.04 63.14 o 8 8 1 87.02 110.72 37.58 o 10 8 1 2452.90 2114.61 187.91 o 12 8 1 130.53 126.77 40.94 o 14 8 1 5.70 -31.97 105.31 o -11 9 1 415.10 482.06 121.31 o -9 9 1 469.38 553.47 96.04 o -7 9 1 17.68 -44.26 57.29 o -5 9 1 4.52 68.15 72.71 o -3 9 1 1272.40 1189.75 97.30 o -1 9 1 604.87 630.40 57.11 o 1 9 1 166.75 186.82 50.59 o 3 9 1 1122.64 1192.26 44.52 o 5 9 1 361.09 372.79 43.21 o 7 9 1 147.19 219.05 40.17 o 9 9 1 482.21 539.78 64.61 o 11 9 1 352.84 260.68 69.67 o -8 10 1 160.75 369.83 72.41 o -6 10 1 0.11 -36.60 83.32 o -4 10 1 179.45 90.95 94.66 o -2 10 1 360.68 309.58 123.11 o 0 10 1 46.66 119.06 54.90 o 2 10 1 188.30 185.76 64.01 o 4 10 1 240.29 215.61 61.58 o 6 10 1 37.86 88.39 64.92 o 8 10 1 41.54 -7.45 70.13 o -22 0 2 53.60 35.78 123.82 o -20 0 2 1025.69 1060.60 106.68 o -18 0 2 4833.70 4916.71 174.17 o -16 0 2 60.65 146.09 134.56 o -14 0 2 6837.17 6860.47 135.08 o -12 0 2 13428.38 12946.18 134.24 o -10 0 2 2900.79 2430.32 87.40 o -8 0 2 418.01 685.89 70.63 o -6 0 2 59617.00 63280.23 146.71 o 2 0 2 85633.63 98955.02 227.25 o 4 0 2 20201.28 20331.75 253.19 o 6 0 2 1802.86 1509.51 83.78 o 8 0 2 58121.83 63260.42 757.20 o 10 0 2 1250.78 995.95 125.86 o 12 0 2 535.89 680.76 198.12 o 14 0 2 2408.10 2255.84 138.02 o 16 0 2 88.84 49.25 145.14 o 18 0 2 32.12 32.91 155.73 o 20 0 2 1146.86 1641.73 198.69 o 22 0 2 413.15 744.16 211.69 o -21 1 2 127.34 72.67 80.73 o -19 1 2 3761.25 4182.42 122.84 o -17 1 2 1065.34 1579.91 93.49 o -15 1 2 783.76 870.90 146.19 o -13 1 2 7656.57 7669.89 145.67 o -11 1 2 6783.81 6344.93 77.79 o -9 1 2 108.85 146.18 72.58 o -7 1 2 15480.99 14580.18 387.22 o -5 1 2 30897.60 31688.29 385.07 o -3 1 2 15166.56 15022.96 131.49 o -1 1 2 32367.34 34822.45 743.65 o 1 1 2 65592.21 84555.20 1325.14 o 3 1 2 1092.51 1135.63 29.51 o 5 1 2 2435.65 2157.18 52.73 o 7 1 2 65589.19 67645.59 138.87 o 9 1 2 20839.65 19410.90 143.97 o 11 1 2 542.66 581.45 76.34 o 13 1 2 4604.06 4527.50 75.45 o 15 1 2 562.32 608.00 77.95 o 17 1 2 414.82 199.78 108.45 o 19 1 2 624.43 975.04 139.59 o 21 1 2 1098.94 1280.81 142.93 o -22 2 2 8.00 198.24 109.44 o -20 2 2 947.64 916.20 83.30 o -18 2 2 1805.79 2088.19 92.40 o -16 2 2 387.57 504.87 67.31 o -14 2 2 2764.59 2783.21 136.73 o -12 2 2 5079.91 5296.86 303.21 o -10 2 2 9092.46 9914.42 250.67 o -8 2 2 13181.81 13936.59 104.51 o -6 2 2 17125.45 16269.04 344.84 o -4 2 2 872.01 753.70 23.99 o -2 2 2 9469.92 10148.68 62.11 o 0 2 2 100854.18 116427.11 781.21 o 2 2 2 856.49 585.76 38.31 o 4 2 2 5002.03 5261.59 64.99 o 6 2 2 9208.70 8927.51 91.60 o 8 2 2 25039.96 24428.15 221.22 o 10 2 2 2095.52 1815.37 60.60 o 12 2 2 1899.71 1802.22 74.69 o 14 2 2 5221.89 5345.43 102.68 o 16 2 2 1770.81 1782.68 91.06 o 18 2 2 28.77 123.16 118.02 o 20 2 2 771.58 652.25 136.37 o 22 2 2 432.73 432.48 153.28 o -21 3 2 136.06 196.80 87.13 o -19 3 2 996.43 1085.38 127.81 o -17 3 2 899.23 1130.03 77.01 o -15 3 2 5.07 -51.16 64.93 o -13 3 2 2711.67 2867.68 67.40 o -11 3 2 12070.46 12227.08 102.73 o -9 3 2 61.53 31.08 32.84 o -7 3 2 14867.81 14287.35 251.83 o -5 3 2 6715.92 6156.18 172.10 o -3 3 2 2749.09 2704.50 35.01 o -1 3 2 8407.54 8318.97 41.91 o 1 3 2 16464.24 15611.35 96.47 o 3 3 2 4176.09 3835.98 59.96 o 5 3 2 1054.91 1096.75 86.72 o 7 3 2 1896.52 1654.76 57.91 o 9 3 2 2668.22 2517.35 59.88 o 11 3 2 136.65 131.13 56.44 o 13 3 2 4824.42 4592.67 254.05 o 15 3 2 4212.49 4200.17 112.65 o 17 3 2 639.74 591.56 69.19 o 19 3 2 62.96 176.65 142.53 o 21 3 2 447.72 387.40 136.82 o -20 4 2 150.29 140.82 77.61 o -18 4 2 294.20 280.11 75.81 o -16 4 2 99.30 133.36 68.13 o -14 4 2 175.62 193.29 61.22 o -12 4 2 2913.88 2837.40 78.69 o -10 4 2 1772.02 1873.69 37.83 o -8 4 2 7527.02 7951.55 184.94 o -6 4 2 11208.07 11327.91 163.59 o -4 4 2 6652.18 6397.56 185.23 o -2 4 2 494.74 484.45 19.34 o 0 4 2 12666.36 12540.29 51.73 o 2 4 2 2269.16 2259.79 29.62 o 4 4 2 3567.97 3807.61 49.36 o 6 4 2 343.15 342.99 30.58 o 8 4 2 5047.44 4742.95 255.07 o 10 4 2 102.39 229.74 53.66 o 12 4 2 89.11 198.42 88.34 o 14 4 2 2887.95 2988.74 82.54 o 16 4 2 1659.30 1852.89 70.13 o 18 4 2 10.20 -52.65 66.25 o 20 4 2 143.28 2.87 97.13 o -19 5 2 69.13 244.27 85.79 o -17 5 2 25.71 -0.07 95.10 o -15 5 2 172.92 110.29 108.09 o -13 5 2 104.62 83.11 38.07 o -11 5 2 2075.93 2190.76 43.43 o -9 5 2 282.62 304.87 28.47 o -7 5 2 3697.69 3676.47 104.69 o -5 5 2 5597.94 4948.52 164.03 o -3 5 2 5889.40 6336.86 124.03 o -1 5 2 61.68 51.45 27.88 o 1 5 2 1412.09 1464.99 30.03 o 3 5 2 2355.14 2291.06 85.41 o 5 5 2 795.90 823.81 32.12 o 7 5 2 1610.97 1671.24 39.51 o 9 5 2 2254.10 2252.34 48.73 o 11 5 2 63.36 -12.81 61.72 o 13 5 2 371.52 434.50 57.27 o 15 5 2 919.57 889.54 77.51 o 17 5 2 187.48 308.77 64.62 o 19 5 2 152.85 52.24 73.39 o -18 6 2 19.34 109.60 113.69 o -16 6 2 6.57 89.96 105.11 o -14 6 2 245.95 234.88 35.63 o -12 6 2 230.12 220.39 51.90 o -10 6 2 998.48 887.54 59.54 o -8 6 2 551.86 534.43 36.68 o -6 6 2 82.92 115.39 36.75 o -4 6 2 57.10 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