#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206608.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_2206608_Fobs loop_ _publ_author_name 'Liu, Ming-Li' 'Dou, Jian-Min' 'Wang, Da-Qi' 'Li, Da-Cheng' _publ_section_title ; [1-Acetylacetone (2-hydroxybenzoyl)hydrazonato]pyridinecopper(II) ; _journal_coeditor_code XU6030 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1662 _journal_page_last m1664 _journal_volume 61 _journal_year 2005 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.5035 _cell_length_b 9.8936 _cell_length_c 26.8814 _exptl_crystal_F_000 1544.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file xu6030Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 041025e in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 530.86 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 2 0 0 1673.64 1607.15 285.88 o 4 0 0 3438.96 3966.43 700.70 o 6 0 0 60622.24 61073.11 10582.29 o 8 0 0 8037.16 5223.09 930.91 o 10 0 0 1344.83 1066.27 264.69 o 12 0 0 1749.36 2077.99 450.73 o 14 0 0 1943.91 3426.92 698.90 o 2 1 0 4388.65 4182.49 416.05 o 4 1 0 23062.25 19946.38 1972.19 o 6 1 0 10841.00 10086.67 1245.08 o 8 1 0 419.21 471.86 104.56 o 10 1 0 1158.19 1281.14 207.68 o 12 1 0 1736.53 2305.38 344.99 o 14 1 0 48.16 -67.32 114.22 o 0 2 0 22699.63 21938.20 3802.66 o 2 2 0 2012.51 1618.35 164.97 o 4 2 0 1707.86 1445.94 151.53 o 6 2 0 23369.78 21779.94 1875.25 o 8 2 0 5067.27 4871.54 500.08 o 10 2 0 86.30 117.09 87.05 o 12 2 0 2.86 122.19 109.83 o 14 2 0 804.71 1195.01 239.73 o 2 3 0 4402.75 4017.74 402.08 o 4 3 0 8892.53 7482.06 743.38 o 6 3 0 11.73 -4.54 38.17 o 8 3 0 668.98 792.15 111.86 o 10 3 0 2147.22 2497.06 360.55 o 12 3 0 2720.67 3791.15 544.68 o 14 3 0 84.97 199.09 130.15 o 0 4 0 2068.30 3668.70 652.93 o 2 4 0 28.94 -8.91 29.17 o 4 4 0 614.52 865.91 106.64 o 6 4 0 678.33 716.79 102.76 o 8 4 0 208.15 139.90 62.09 o 10 4 0 0.42 -45.97 86.06 o 12 4 0 97.98 -60.60 111.52 o 14 4 0 6.83 -22.34 138.42 o 2 5 0 12.91 -34.45 34.45 o 4 5 0 3244.60 2697.12 279.09 o 6 5 0 26.76 24.86 53.82 o 8 5 0 2574.39 2836.47 315.90 o 10 5 0 356.94 267.11 93.72 o 12 5 0 3.50 -105.95 105.95 o 0 6 0 854.63 995.35 152.69 o 2 6 0 251.68 497.12 81.88 o 4 6 0 856.57 954.90 122.95 o 6 6 0 599.32 620.21 100.91 o 8 6 0 22.04 120.54 73.11 o 10 6 0 296.26 472.65 110.23 o 12 6 0 18.75 10.46 125.37 o 2 7 0 3483.89 3173.62 329.58 o 4 7 0 973.27 1404.98 170.41 o 6 7 0 1451.89 1775.02 211.71 o 8 7 0 251.42 115.80 77.59 o 10 7 0 430.09 336.56 102.05 o 0 8 0 4932.83 5302.37 655.67 o 2 8 0 500.91 681.64 163.63 o 4 8 0 48.58 -37.39 56.89 o 6 8 0 732.83 915.32 136.33 o 8 8 0 78.53 -59.31 81.74 o 10 8 0 210.46 150.92 95.98 o 2 9 0 695.60 702.10 125.00 o 4 9 0 1085.61 1315.11 287.21 o 6 9 0 695.77 813.70 129.23 o 8 9 0 1.30 51.03 92.63 o 0 10 0 510.37 263.97 196.81 o 2 10 0 692.86 608.64 164.18 o 4 10 0 10.85 -9.99 143.30 o 6 10 0 585.42 644.59 323.40 o 2 11 0 297.29 227.33 150.03 o 4 11 0 318.78 309.97 129.96 o 1 1 1 5.27 -6.46 6.46 o 2 1 1 4438.75 4221.97 296.59 o 3 1 1 636.60 592.58 44.69 o 4 1 1 1950.93 1672.79 134.38 o 5 1 1 4560.36 4569.27 357.25 o 6 1 1 9614.09 9934.56 768.74 o 7 1 1 4.13 -35.29 35.29 o 8 1 1 12.24 -34.79 41.08 o 9 1 1 52.86 -13.67 47.17 o 10 1 1 0.84 -48.75 48.75 o 11 1 1 397.83 322.89 77.37 o 12 1 1 265.53 76.05 71.08 o 13 1 1 184.43 106.20 86.31 o 14 1 1 69.57 -28.92 85.09 o 0 2 1 12733.08 12761.06 1565.29 o 1 2 1 115.14 126.90 21.29 o 2 2 1 4289.86 3918.38 276.43 o 3 2 1 689.69 682.22 57.04 o 4 2 1 65.38 47.04 25.39 o 5 2 1 741.80 1212.10 87.58 o 6 2 1 109.07 44.52 28.69 o 7 2 1 2051.70 2057.48 158.50 o 8 2 1 1951.92 2216.99 191.28 o 9 2 1 668.24 636.45 91.13 o 10 2 1 260.82 138.73 65.72 o 11 2 1 186.73 135.67 66.62 o 12 2 1 119.97 101.45 75.58 o 13 2 1 539.45 587.37 116.65 o 14 2 1 210.34 246.51 99.11 o 1 3 1 14713.36 13689.72 956.26 o 2 3 1 404.35 311.56 36.30 o 3 3 1 3208.43 2697.61 193.14 o 4 3 1 1088.16 1268.23 100.60 o 5 3 1 13816.43 11851.72 832.49 o 6 3 1 1092.45 1033.79 104.79 o 7 3 1 46.29 -11.26 30.54 o 8 3 1 27.88 22.21 37.71 o 9 3 1 1189.03 1705.86 160.58 o 10 3 1 188.70 91.03 67.13 o 11 3 1 2115.97 2440.05 252.23 o 12 3 1 1034.95 1327.21 168.15 o 13 3 1 656.98 532.46 115.04 o 14 3 1 124.09 59.85 94.91 o 0 4 1 27.75 764.27 623.83 o 1 4 1 8011.83 7300.86 514.50 o 2 4 1 2410.07 2231.03 161.60 o 3 4 1 333.45 347.63 34.36 o 4 4 1 442.23 466.44 48.71 o 5 4 1 75.49 47.27 28.41 o 6 4 1 3154.83 2736.79 200.63 o 7 4 1 6933.84 6186.93 441.37 o 8 4 1 2753.46 2502.25 187.72 o 9 4 1 4649.90 4325.01 314.24 o 10 4 1 429.65 309.87 79.98 o 11 4 1 394.04 356.19 91.78 o 12 4 1 16.19 -71.08 71.08 o 13 4 1 527.98 903.10 142.24 o 1 5 1 2192.49 2001.93 147.70 o 2 5 1 858.43 907.03 77.98 o 3 5 1 2339.51 1916.18 141.86 o 4 5 1 6086.34 5559.12 395.73 o 5 5 1 3059.63 2459.60 181.76 o 6 5 1 1163.28 1277.15 109.57 o 7 5 1 665.80 793.94 79.59 o 8 5 1 42.25 38.47 45.00 o 9 5 1 144.23 181.02 54.72 o 10 5 1 1121.64 1209.41 120.00 o 11 5 1 641.64 843.44 111.97 o 12 5 1 677.54 956.63 144.63 o 13 5 1 478.55 553.77 137.95 o 0 6 1 5102.54 5427.17 548.56 o 1 6 1 6105.36 5943.38 423.20 o 2 6 1 3727.38 3580.68 258.86 o 3 6 1 4718.45 4831.25 346.58 o 4 6 1 0.17 -20.85 32.56 o 5 6 1 1268.95 1583.33 129.30 o 6 6 1 757.50 796.18 81.18 o 7 6 1 4489.10 4091.65 298.12 o 8 6 1 3670.50 3158.39 236.13 o 9 6 1 923.51 1126.28 110.15 o 10 6 1 262.88 295.81 65.21 o 11 6 1 7.38 -17.94 69.12 o 12 6 1 99.65 -4.67 89.20 o 1 7 1 1224.57 1368.58 117.93 o 2 7 1 331.31 346.99 53.00 o 3 7 1 2574.00 2781.21 210.08 o 4 7 1 1043.46 1247.39 108.44 o 5 7 1 710.20 812.13 82.69 o 6 7 1 239.71 226.66 52.57 o 7 7 1 5.11 -44.61 44.61 o 8 7 1 206.28 124.70 56.65 o 9 7 1 55.23 -10.71 56.04 o 10 7 1 255.28 286.97 72.80 o 11 7 1 303.88 251.95 74.21 o 0 8 1 319.54 425.69 84.03 o 1 8 1 258.27 253.29 51.18 o 2 8 1 197.25 147.67 58.33 o 3 8 1 0.49 -45.23 45.23 o 4 8 1 1.19 -40.39 40.39 o 5 8 1 435.95 529.14 69.91 o 6 8 1 555.11 803.33 90.03 o 7 8 1 105.77 152.35 58.86 o 8 8 1 46.11 -55.36 55.36 o 9 8 1 57.72 -56.15 56.15 o 10 8 1 24.59 -34.26 61.63 o 1 9 1 0.32 26.27 52.55 o 2 9 1 2.83 -59.54 59.54 o 3 9 1 124.30 137.87 58.70 o 4 9 1 41.24 -16.00 47.56 o 5 9 1 10.62 19.69 50.50 o 6 9 1 25.63 -15.77 52.64 o 7 9 1 0.01 32.77 57.52 o 8 9 1 0.09 -48.45 59.57 o 9 9 1 123.97 97.98 72.93 o 0 10 1 255.84 73.85 107.97 o 1 10 1 14.92 11.49 76.33 o 2 10 1 13.69 24.30 80.69 o 3 10 1 4.80 -79.35 79.35 o 4 10 1 14.94 -50.29 74.28 o 5 10 1 83.90 5.89 66.25 o 6 10 1 9.04 -12.86 64.36 o 7 10 1 1.26 -65.80 65.80 o 1 11 1 111.72 107.76 95.42 o 2 11 1 200.38 114.88 94.30 o 3 11 1 31.69 -25.85 73.14 o 4 11 1 35.83 -68.28 81.19 o 5 11 1 14.88 -76.86 76.86 o 1 0 2 115323.22 126573.90 10824.84 o 2 0 2 36385.39 35388.88 2720.40 o 3 0 2 12264.29 11978.50 1171.52 o 4 0 2 2239.93 2082.78 213.66 o 5 0 2 21883.19 19750.10 2426.88 o 6 0 2 8242.50 7537.57 936.18 o 7 0 2 6974.09 5639.64 702.00 o 8 0 2 2305.25 2121.49 280.11 o 9 0 2 1759.11 1994.73 289.32 o 10 0 2 2.77 -69.85 69.85 o 11 0 2 627.52 687.47 115.51 o 12 0 2 0.49 -82.96 82.96 o 13 0 2 2504.52 3836.30 537.08 o 14 0 2 28.89 144.23 190.70 o 1 1 2 19919.45 19048.22 1155.73 o 2 1 2 1118.79 1157.10 72.65 o 3 1 2 22779.73 20838.49 1466.36 o 4 1 2 1270.64 1184.35 90.56 o 5 1 2 33404.02 32381.37 2274.26 o 6 1 2 1841.12 1980.22 148.26 o 7 1 2 595.07 540.28 63.82 o 8 1 2 26.63 -1.33 32.83 o 9 1 2 4011.72 3169.28 259.02 o 10 1 2 243.47 170.47 62.21 o 11 1 2 1337.68 1646.64 249.50 o 12 1 2 55.05 -17.31 61.08 o 13 1 2 971.10 1025.25 144.32 o 14 1 2 24.44 -46.11 77.65 o 0 2 2 13462.06 13886.26 1193.60 o 1 2 2 17882.40 17136.18 982.86 o 2 2 2 770.74 703.33 50.75 o 3 2 2 718.59 946.54 68.20 o 4 2 2 65.22 28.11 16.64 o 5 2 2 6202.88 5612.97 367.84 o 6 2 2 281.17 302.97 40.82 o 7 2 2 8251.98 7200.73 513.50 o 8 2 2 222.57 240.96 42.58 o 9 2 2 4920.80 4291.12 385.35 o 10 2 2 36.41 -55.93 55.93 o 11 2 2 48.17 -14.19 58.32 o 12 2 2 83.92 21.23 69.31 o 13 2 2 552.62 623.31 161.58 o 14 2 2 37.75 8.46 84.54 o 1 3 2 414.20 364.81 32.23 o 2 3 2 13.81 12.59 12.04 o 3 3 2 5322.26 4815.36 315.17 o 4 3 2 1686.81 1398.07 96.14 o 5 3 2 212.84 97.57 24.38 o 6 3 2 89.77 54.71 24.97 o 7 3 2 609.66 653.74 68.30 o 8 3 2 8.87 -38.50 38.68 o 9 3 2 4659.74 4127.24 332.84 o 10 3 2 611.37 484.90 100.15 o 11 3 2 397.24 445.72 95.18 o 12 3 2 86.07 117.15 81.07 o 13 3 2 328.82 206.38 118.35 o 14 3 2 0.82 -86.18 86.18 o 0 4 2 11.70 69.32 69.84 o 1 4 2 225.50 195.53 28.78 o 2 4 2 546.46 629.91 57.29 o 3 4 2 2572.02 2265.45 152.04 o 4 4 2 51.38 20.40 25.64 o 5 4 2 1475.58 1687.97 133.06 o 6 4 2 293.85 326.37 56.15 o 7 4 2 843.06 944.71 89.06 o 8 4 2 1109.52 1243.31 110.08 o 9 4 2 435.15 489.09 79.07 o 10 4 2 298.13 362.20 75.84 o 11 4 2 10.41 12.50 73.76 o 12 4 2 25.87 30.51 78.16 o 13 4 2 70.97 -22.69 88.44 o 1 5 2 88.42 113.51 30.52 o 2 5 2 1579.62 1631.30 126.72 o 3 5 2 914.45 1122.26 84.12 o 4 5 2 130.94 191.79 37.47 o 5 5 2 728.80 767.40 73.93 o 6 5 2 39.76 -33.42 33.88 o 7 5 2 0.84 -38.95 38.95 o 8 5 2 97.79 -8.99 44.88 o 9 5 2 3131.67 3448.47 259.42 o 10 5 2 32.29 -55.91 55.91 o 11 5 2 4.87 -57.97 57.97 o 12 5 2 24.23 22.38 83.23 o 13 5 2 1.44 -83.93 86.32 o 0 6 2 1746.48 1998.05 221.83 o 1 6 2 591.85 737.51 74.55 o 2 6 2 61.13 49.37 34.98 o 3 6 2 1297.68 1593.23 129.70 o 4 6 2 339.06 283.32 48.13 o 5 6 2 0.67 -10.72 36.00 o 6 6 2 242.96 241.56 94.17 o 7 6 2 236.74 293.74 60.20 o 8 6 2 89.22 176.59 55.76 o 9 6 2 89.22 37.62 52.00 o 10 6 2 18.72 -53.66 53.66 o 11 6 2 224.00 142.67 74.41 o 12 6 2 11.29 -42.45 78.36 o 1 7 2 559.64 511.09 63.88 o 2 7 2 178.91 146.21 44.91 o 3 7 2 1779.85 2330.39 184.16 o 4 7 2 964.81 994.63 92.02 o 5 7 2 1180.30 1320.64 115.54 o 6 7 2 32.54 6.43 43.37 o 7 7 2 1.56 -41.77 41.77 o 8 7 2 328.58 333.05 67.42 o 9 7 2 17.72 -51.98 51.98 o 10 7 2 185.44 77.01 63.62 o 11 7 2 263.78 206.22 82.25 o 0 8 2 338.35 487.65 79.89 o 1 8 2 2885.72 3033.79 226.95 o 2 8 2 37.34 -46.66 46.66 o 3 8 2 528.52 547.92 73.81 o 4 8 2 15.07 -41.29 41.29 o 5 8 2 204.32 95.08 70.70 o 6 8 2 162.21 118.74 52.46 o 7 8 2 978.44 1079.99 106.70 o 8 8 2 49.25 90.12 57.16 o 9 8 2 133.26 128.31 67.18 o 10 8 2 6.26 -64.18 64.18 o 1 9 2 95.53 94.77 52.82 o 2 9 2 165.12 61.82 65.09 o 3 9 2 1316.58 1713.31 166.04 o 4 9 2 260.13 345.21 71.41 o 5 9 2 659.41 844.43 105.34 o 6 9 2 55.53 72.11 68.66 o 7 9 2 120.68 52.23 61.06 o 8 9 2 0.75 -59.66 59.66 o 9 9 2 144.93 230.97 75.33 o 0 10 2 564.31 228.58 128.62 o 1 10 2 257.89 160.30 84.51 o 2 10 2 143.96 182.55 91.81 o 3 10 2 74.16 -97.77 116.92 o 4 10 2 0.92 -54.60 54.60 o 5 10 2 72.24 -8.77 62.01 o 6 10 2 85.08 -67.41 67.41 o 7 10 2 334.47 483.50 89.89 o 1 11 2 103.57 58.57 91.44 o 2 11 2 7.62 -31.26 92.50 o 3 11 2 456.63 383.76 96.56 o 4 11 2 5.67 -28.50 65.45 o 5 11 2 100.04 46.12 76.59 o 1 1 3 2858.42 3102.01 190.40 o 2 1 3 841.63 736.91 45.45 o 3 1 3 3236.31 2723.14 169.50 o 4 1 3 3026.27 2461.79 177.52 o 5 1 3 4167.69 3578.08 257.17 o 6 1 3 1273.56 1262.34 104.05 o 7 1 3 140.85 131.36 33.37 o 8 1 3 0.37 -32.52 32.52 o 9 1 3 513.30 499.29 69.51 o 10 1 3 150.79 50.84 57.21 o 11 1 3 41.40 -53.15 53.15 o 12 1 3 381.61 292.87 70.20 o 13 1 3 1.34 13.27 82.39 o 14 1 3 9.73 -3.64 88.91 o 0 2 3 62079.74 64348.84 5582.01 o 1 2 3 8288.88 8937.21 512.08 o 2 2 3 1109.89 923.15 56.85 o 3 2 3 1179.33 1064.92 74.76 o 4 2 3 25.58 1.10 16.45 o 5 2 3 13.25 -21.75 21.75 o 6 2 3 3340.72 2894.43 211.43 o 7 2 3 194.60 194.93 39.19 o 8 2 3 5079.99 4259.34 309.29 o 9 2 3 175.07 199.59 54.61 o 10 2 3 294.11 228.76 69.64 o 11 2 3 76.66 4.16 78.90 o 12 2 3 99.60 38.79 87.35 o 13 2 3 10.29 -65.48 65.48 o 14 2 3 969.03 1143.10 163.01 o 1 3 3 495.88 568.30 39.40 o 2 3 3 2241.44 1886.25 117.76 o 3 3 3 121.37 45.27 17.16 o 4 3 3 8812.69 8170.44 533.76 o 5 3 3 1446.40 1457.20 111.59 o 6 3 3 4523.48 3554.47 237.13 o 7 3 3 7.34 -25.56 29.90 o 8 3 3 70.48 -37.25 37.25 o 9 3 3 521.47 752.68 90.11 o 10 3 3 1284.25 1210.49 127.33 o 11 3 3 55.34 35.89 65.68 o 12 3 3 2409.70 2942.24 301.09 o 13 3 3 32.33 36.87 84.27 o 14 3 3 201.09 189.27 95.78 o 0 4 3 18240.36 17418.78 1721.77 o 1 4 3 521.85 581.57 49.17 o 2 4 3 6944.94 6298.27 385.83 o 3 4 3 7585.59 7638.21 467.10 o 4 4 3 124.95 43.76 22.42 o 5 4 3 316.22 146.86 34.75 o 6 4 3 6309.03 5473.77 389.33 o 7 4 3 163.05 102.42 39.56 o 8 4 3 8886.09 8264.46 646.97 o 9 4 3 407.85 436.48 72.89 o 10 4 3 607.55 587.64 95.85 o 11 4 3 101.08 -4.89 60.47 o 12 4 3 16.19 3.66 83.75 o 13 4 3 17.62 -86.24 86.24 o 1 5 3 284.49 295.75 40.31 o 2 5 3 7563.78 6792.53 445.72 o 3 5 3 4012.13 3490.68 232.04 o 4 5 3 4567.71 3755.11 269.79 o 5 5 3 188.25 201.72 39.51 o 6 5 3 2443.59 2453.77 183.95 o 7 5 3 0.14 -38.31 38.31 o 8 5 3 49.39 61.61 47.53 o 9 5 3 2074.04 2568.77 229.50 o 10 5 3 720.34 658.19 108.40 o 11 5 3 90.39 113.73 68.51 o 12 5 3 1733.81 2260.26 245.82 o 13 5 3 36.17 -67.98 87.80 o 0 6 3 11892.44 13096.06 1292.41 o 1 6 3 779.50 721.40 70.93 o 2 6 3 3799.82 3469.97 233.22 o 3 6 3 3123.71 2704.27 197.48 o 4 6 3 13.01 -30.08 30.08 o 5 6 3 656.14 633.17 69.12 o 6 6 3 3733.48 3670.72 266.82 o 7 6 3 987.39 1113.10 105.02 o 8 6 3 1917.11 2095.31 172.15 o 9 6 3 7.65 -49.09 49.09 o 10 6 3 179.82 142.95 68.38 o 11 6 3 52.25 -17.89 72.06 o 12 6 3 144.10 -29.75 74.41 o 1 7 3 23.60 27.42 35.54 o 2 7 3 1903.68 2230.23 176.58 o 3 7 3 27.78 37.90 39.71 o 4 7 3 1118.19 1198.32 106.87 o 5 7 3 151.73 63.34 42.77 o 6 7 3 109.63 175.49 50.21 o 7 7 3 83.64 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