#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/82/2238241.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_2238241_Fobs loop_ _publ_author_name 'Wu, Qiong' 'Chen, Da-Chi' 'Wu, Chu-Yi' 'Yan, Chang-Xiu' 'Liao, Jian-Zhen' _publ_section_title ; Poly[bis{\m-N'-[(pyridin-4-yl)methylidene]benzohydrazidato}copper(II)] ; _journal_coeditor_code RZ5068 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m383 _journal_volume 69 _journal_year 2013 _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 113.390 _cell_angle_gamma 90.000 _cell_length_a 12.2880 _cell_length_b 13.3490 _cell_length_c 14.2440 _exptl_crystal_F_000 1052.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file rz5068Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 411.35 _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 2 0 0 111658.81 105841.53 1662.39 o 4 0 0 360.65 370.44 15.09 o 6 0 0 11661.66 12200.26 138.36 o 8 0 0 2534.55 2514.89 36.32 o 10 0 0 809.35 778.44 74.75 o 12 0 0 923.01 703.95 87.80 o 14 0 0 328.43 263.04 81.37 o 3 1 0 146.80 182.39 6.08 o 5 1 0 694.90 860.94 14.04 o 7 1 0 632.28 615.97 11.48 o 9 1 0 2373.41 2326.93 48.56 o 11 1 0 1448.08 1394.76 37.05 o 13 1 0 2.08 34.41 30.11 o 0 2 0 18190.63 20694.66 219.81 o 2 2 0 1121.09 970.82 30.41 o 4 2 0 9501.93 9425.06 72.98 o 6 2 0 9893.88 10060.99 99.41 o 8 2 0 643.09 659.08 22.68 o 10 2 0 1742.56 1729.56 46.71 o 12 2 0 1863.25 1749.88 39.64 o 14 2 0 157.18 150.04 22.64 o 1 3 0 10749.62 11497.62 82.42 o 3 3 0 620.53 514.77 22.21 o 5 3 0 4591.03 5102.19 40.37 o 7 3 0 218.10 189.54 9.20 o 9 3 0 1580.07 1574.44 37.16 o 11 3 0 65.85 66.21 26.90 o 13 3 0 119.75 128.00 19.51 o 0 4 0 3051.47 3175.99 35.92 o 2 4 0 618.97 549.26 17.74 o 4 4 0 1559.96 1456.25 14.32 o 6 4 0 1850.34 1512.69 39.98 o 8 4 0 557.45 523.24 22.70 o 10 4 0 1604.85 1633.64 34.27 o 12 4 0 1379.64 1349.53 37.17 o 14 4 0 618.83 591.70 27.54 o 1 5 0 810.10 819.42 13.85 o 3 5 0 11.21 11.91 8.05 o 5 5 0 1454.15 1500.34 18.80 o 7 5 0 1030.69 1060.47 46.16 o 9 5 0 0.46 8.53 10.00 o 11 5 0 0.06 0.44 12.10 o 13 5 0 0.03 23.06 12.50 o 0 6 0 9050.66 8234.86 106.10 o 2 6 0 11875.70 11105.98 109.09 o 4 6 0 6455.31 6479.43 78.49 o 6 6 0 3874.69 4031.08 99.64 o 8 6 0 1156.64 1108.57 43.43 o 10 6 0 1452.84 1462.79 29.69 o 12 6 0 714.17 718.67 19.79 o 1 7 0 18.14 24.17 6.25 o 3 7 0 599.48 649.57 16.50 o 5 7 0 77.28 78.16 10.12 o 7 7 0 422.69 506.94 102.57 o 9 7 0 746.57 784.70 51.01 o 11 7 0 104.52 94.74 33.46 o 13 7 0 21.73 5.32 34.37 o 0 8 0 16541.59 16501.40 257.55 o 2 8 0 9589.85 9428.36 80.49 o 4 8 0 2084.10 1969.58 30.15 o 6 8 0 4317.80 4157.10 82.69 o 8 8 0 1278.70 1243.62 52.89 o 10 8 0 394.20 380.22 49.66 o 12 8 0 686.32 576.04 67.13 o 1 9 0 2.83 -6.68 7.29 o 3 9 0 19.75 27.28 12.28 o 5 9 0 617.08 591.18 23.37 o 7 9 0 2494.52 2411.86 102.00 o 9 9 0 1952.61 1853.57 69.42 o 11 9 0 230.72 393.03 189.05 o 0 10 0 1802.04 1622.92 42.15 o 2 10 0 1366.55 1327.47 18.15 o 4 10 0 910.58 932.18 54.51 o 6 10 0 2220.47 2154.78 38.95 o 8 10 0 319.81 313.75 40.81 o 10 10 0 225.26 255.53 43.06 o 1 11 0 73.27 60.58 8.50 o 3 11 0 380.72 468.22 38.37 o 5 11 0 344.96 375.04 32.30 o 7 11 0 157.32 96.16 42.39 o 9 11 0 0.18 -3.10 29.03 o 11 11 0 16.13 14.29 52.80 o 0 12 0 3361.07 3215.51 105.34 o 2 12 0 510.58 541.96 21.46 o 4 12 0 39.84 45.02 14.52 o 6 12 0 433.98 404.71 42.70 o 8 12 0 185.64 230.55 50.28 o 10 12 0 358.39 340.85 88.81 o 1 13 0 19.92 28.73 7.42 o 3 13 0 432.99 463.62 84.65 o 5 13 0 839.97 932.44 48.92 o 7 13 0 618.45 606.12 49.67 o 9 13 0 0.06 38.15 55.07 o 0 14 0 1333.01 1247.14 30.71 o 2 14 0 619.24 619.90 13.72 o 4 14 0 1934.82 1883.09 42.91 o 6 14 0 1187.88 1171.38 87.99 o 8 14 0 106.81 100.14 40.73 o 1 15 0 14.02 4.10 7.58 o 3 15 0 187.65 213.99 21.00 o 5 15 0 763.77 730.96 67.41 o 7 15 0 199.47 136.59 42.37 o 0 16 0 990.63 963.45 28.61 o 2 16 0 37.70 33.74 16.01 o 4 16 0 103.21 82.85 18.06 o 1 17 0 44.90 -10.00 42.13 o -13 1 1 375.61 418.69 39.51 o -11 1 1 36.52 64.01 17.02 o -9 1 1 232.96 273.20 16.30 o -7 1 1 5429.63 5465.45 45.14 o -5 1 1 22495.00 23971.89 195.22 o -3 1 1 1910.90 1781.32 16.32 o 1 1 1 9224.70 9892.12 110.18 o 3 1 1 4898.80 4794.90 43.14 o 5 1 1 29643.73 30769.35 376.06 o 7 1 1 6823.90 6821.60 68.54 o 9 1 1 3255.53 3045.89 52.11 o 11 1 1 1289.46 1347.10 35.27 o 13 1 1 509.11 471.71 25.26 o -14 2 1 0.13 -22.99 39.55 o -12 2 1 459.46 321.53 65.34 o -10 2 1 390.01 453.32 27.35 o -8 2 1 40.53 49.26 7.29 o -6 2 1 3509.77 3770.13 31.55 o -4 2 1 423.13 443.30 15.70 o -2 2 1 6.50 15.56 3.95 o 0 2 1 2242.28 2044.86 17.03 o 2 2 1 19.11 40.10 10.97 o 4 2 1 897.88 1039.73 39.98 o 6 2 1 285.84 322.61 14.07 o 8 2 1 196.69 204.33 15.20 o 10 2 1 449.72 380.67 24.78 o 12 2 1 71.17 71.40 17.14 o 14 2 1 160.41 182.12 31.43 o -13 3 1 1040.87 906.71 66.48 o -11 3 1 3101.72 2985.65 66.53 o -9 3 1 2396.19 2364.33 30.09 o -7 3 1 1663.61 1622.36 16.21 o -5 3 1 2232.70 2155.01 18.21 o -3 3 1 809.38 692.37 18.53 o -1 3 1 4443.47 4618.61 37.66 o 1 3 1 206.84 131.99 8.26 o 3 3 1 5511.33 5524.94 51.15 o 5 3 1 23632.41 23554.38 256.19 o 7 3 1 4201.44 4065.94 45.69 o 9 3 1 2172.37 2032.24 30.51 o 11 3 1 2194.76 2095.12 42.38 o 13 3 1 307.85 256.88 29.74 o -14 4 1 2.34 -4.23 15.04 o -12 4 1 70.32 88.33 18.81 o -10 4 1 774.81 720.72 21.79 o -8 4 1 36.12 48.48 7.80 o -6 4 1 293.12 292.63 7.52 o -4 4 1 152.99 168.27 6.85 o -2 4 1 1745.85 1689.73 27.64 o 0 4 1 459.91 468.27 12.36 o 2 4 1 2740.18 2508.05 24.75 o 4 4 1 243.34 285.70 10.53 o 6 4 1 423.60 495.15 18.52 o 8 4 1 229.87 235.30 31.22 o 10 4 1 304.51 234.89 19.28 o 12 4 1 36.27 18.65 12.32 o -13 5 1 1562.28 1650.26 38.95 o -11 5 1 2350.41 2293.14 51.95 o -9 5 1 1100.78 1065.31 50.46 o -7 5 1 5444.83 5641.16 56.48 o -5 5 1 5012.60 5147.62 54.15 o -3 5 1 4648.08 4258.35 50.18 o -1 5 1 17025.31 16835.58 140.18 o 1 5 1 2592.02 2442.08 21.84 o 3 5 1 141.36 220.54 27.77 o 5 5 1 840.37 636.64 11.55 o 7 5 1 1666.00 1585.20 22.25 o 9 5 1 2143.86 2132.75 30.49 o 11 5 1 2525.30 2298.93 48.18 o 13 5 1 92.82 77.84 39.86 o -14 6 1 73.68 64.27 37.85 o -12 6 1 22.93 -9.47 15.68 o -10 6 1 33.89 29.09 12.40 o -8 6 1 393.63 388.55 11.37 o -6 6 1 978.55 1094.11 22.77 o -4 6 1 1370.03 1508.44 30.54 o -2 6 1 40.98 44.11 6.44 o 0 6 1 1883.16 1839.04 19.41 o 2 6 1 0.98 14.32 10.96 o 4 6 1 472.46 506.42 47.09 o 6 6 1 2.90 4.28 3.76 o 8 6 1 1462.52 1494.80 24.95 o 10 6 1 185.10 216.96 24.45 o 12 6 1 18.32 13.22 45.77 o -13 7 1 603.76 785.65 114.68 o -11 7 1 417.76 465.87 22.62 o -9 7 1 213.06 227.09 19.29 o -7 7 1 3113.85 3119.49 36.50 o -5 7 1 3235.33 3224.16 46.78 o -3 7 1 1781.36 1519.69 49.20 o -1 7 1 8393.35 8244.24 84.29 o 1 7 1 4023.48 3868.16 40.70 o 3 7 1 344.69 335.26 35.58 o 5 7 1 5305.84 5395.21 97.79 o 7 7 1 6219.69 6382.12 169.93 o 9 7 1 661.29 732.18 41.58 o 11 7 1 1575.67 1502.61 80.57 o 13 7 1 744.12 876.16 95.75 o -12 8 1 34.40 12.92 31.01 o -10 8 1 84.58 62.06 31.46 o -8 8 1 49.70 48.42 26.75 o -6 8 1 703.91 722.37 15.52 o -4 8 1 2724.85 2874.33 47.10 o -2 8 1 4784.16 4875.79 37.92 o 0 8 1 3559.95 3572.02 50.86 o 2 8 1 66.89 98.53 7.23 o 4 8 1 28.79 30.54 11.45 o 6 8 1 58.00 60.56 44.16 o 8 8 1 4.92 20.74 25.92 o 10 8 1 135.57 122.20 35.06 o 12 8 1 111.62 114.15 39.28 o -11 9 1 1058.24 1047.31 71.98 o -9 9 1 15.11 48.45 42.39 o -7 9 1 4225.24 3965.54 60.73 o -5 9 1 3001.52 2801.92 48.88 o -3 9 1 589.14 546.10 12.73 o -1 9 1 3542.79 3296.73 45.88 o 1 9 1 3274.93 3155.10 37.02 o 3 9 1 748.07 724.03 25.16 o 5 9 1 2818.90 2771.00 93.88 o 7 9 1 3773.49 3923.78 94.20 o 9 9 1 17.03 -14.90 28.92 o 11 9 1 179.25 255.04 75.70 o -12 10 1 93.13 54.94 57.91 o -10 10 1 0.57 -25.81 38.93 o -8 10 1 1362.53 1242.22 58.54 o -6 10 1 340.40 367.97 37.44 o -4 10 1 1912.98 1906.87 66.85 o -2 10 1 24.88 39.66 8.28 o 0 10 1 573.65 558.66 17.75 o 2 10 1 37.13 38.32 11.10 o 4 10 1 115.09 86.22 12.59 o 6 10 1 89.43 99.88 30.61 o 8 10 1 965.40 914.71 89.89 o 10 10 1 24.77 37.76 35.18 o -11 11 1 137.80 116.30 42.63 o -9 11 1 105.43 117.47 63.94 o -7 11 1 1059.58 1035.28 45.37 o -5 11 1 535.82 529.34 23.43 o -3 11 1 506.83 480.47 19.96 o -1 11 1 3024.77 2970.51 31.09 o 1 11 1 3198.99 3153.79 36.71 o 3 11 1 1280.24 1307.33 31.82 o 5 11 1 1378.42 1219.36 56.31 o 7 11 1 1407.61 1475.43 87.99 o 9 11 1 1038.55 908.00 113.73 o -10 12 1 1.26 9.10 34.20 o -8 12 1 1534.80 1600.05 70.31 o -6 12 1 316.08 321.95 29.23 o -4 12 1 105.65 133.40 22.27 o -2 12 1 7.68 -1.26 9.25 o 0 12 1 338.77 331.45 13.22 o 2 12 1 765.17 743.61 12.83 o 4 12 1 6.75 21.28 13.21 o 6 12 1 130.01 122.16 16.34 o 8 12 1 233.42 205.24 42.57 o 10 12 1 42.81 83.69 42.82 o -9 13 1 791.35 849.98 62.82 o -7 13 1 424.53 466.14 57.34 o -5 13 1 920.94 1013.19 42.00 o -3 13 1 1255.60 1311.90 35.52 o -1 13 1 980.75 936.70 21.61 o 1 13 1 341.73 325.02 13.09 o 3 13 1 1583.43 1516.30 35.86 o 5 13 1 1798.18 1761.17 72.74 o 7 13 1 3.91 -10.25 39.21 o 9 13 1 61.20 76.63 47.88 o -8 14 1 10.33 54.67 64.77 o -6 14 1 15.95 -15.46 15.46 o -4 14 1 63.12 102.30 20.68 o -2 14 1 2.65 15.90 9.84 o 0 14 1 94.99 107.89 16.93 o 2 14 1 16.63 11.15 4.29 o 4 14 1 0.23 4.91 12.19 o 6 14 1 30.26 24.77 54.88 o 8 14 1 1.22 -22.27 47.69 o -7 15 1 166.62 138.42 41.64 o -5 15 1 804.40 816.38 31.91 o -3 15 1 400.60 385.61 28.07 o -1 15 1 278.90 276.92 32.73 o 1 15 1 5.34 12.69 7.79 o 3 15 1 49.92 52.61 24.14 o 5 15 1 421.65 442.59 34.27 o -4 16 1 4.86 4.12 16.54 o -2 16 1 88.23 64.22 17.16 o 0 16 1 66.98 59.52 15.61 o 2 16 1 56.06 58.76 21.80 o 4 16 1 17.34 26.57 15.78 o -3 17 1 43.89 -0.93 23.27 o -1 17 1 201.73 193.15 34.35 o 1 17 1 252.32 232.69 20.53 o -14 0 2 471.02 493.52 53.36 o -12 0 2 2082.95 1941.53 58.03 o -10 0 2 316.50 303.84 25.63 o -8 0 2 2998.94 2976.92 59.21 o -6 0 2 45486.31 49597.93 771.43 o -4 0 2 11402.34 11465.36 139.87 o -2 0 2 4700.03 4926.50 60.45 o 0 0 2 27986.15 31564.82 532.70 o 2 0 2 2006.04 2025.57 72.67 o 4 0 2 3461.31 3435.93 45.65 o 6 0 2 6339.10 6152.18 82.83 o 8 0 2 7228.10 7040.25 125.21 o 10 0 2 5540.98 5498.77 82.03 o 12 0 2 796.61 797.60 49.46 o -15 1 2 347.71 443.78 39.59 o -13 1 2 13.18 50.40 23.82 o -11 1 2 186.14 210.99 22.99 o -9 1 2 72.89 111.55 17.07 o -7 1 2 18.08 13.21 7.42 o -5 1 2 222.07 275.50 15.28 o -3 1 2 944.76 881.34 13.92 o -1 1 2 3580.10 3984.09 33.12 o 1 1 2 1939.42 2001.29 20.96 o 3 1 2 1003.28 1050.57 24.19 o 5 1 2 1466.40 1669.62 24.96 o 7 1 2 451.95 437.82 20.92 o 9 1 2 2330.41 2247.02 30.49 o 11 1 2 161.14 146.27 17.77 o 13 1 2 16.96 -5.23 13.72 o -14 2 2 528.51 541.25 52.23 o -12 2 2 2189.23 2075.02 45.38 o -10 2 2 2763.86 2803.03 29.21 o -8 2 2 3423.72 3330.17 32.51 o -6 2 2 7413.48 7418.15 59.45 o -4 2 2 468.95 429.87 15.35 o -2 2 2 18308.45 21067.32 180.52 o 0 2 2 70936.98 79981.72 1034.98 o 2 2 2 1188.20 1132.08 19.57 o 4 2 2 10161.75 10345.61 94.90 o 6 2 2 7124.00 7064.81 84.96 o 8 2 2 530.97 546.83 29.70 o 10 2 2 372.35 445.17 29.99 o 12 2 2 718.81 771.08 31.01 o -15 3 2 10.58 20.00 26.85 o -13 3 2 14.69 20.07 21.49 o -11 3 2 967.75 979.50 22.79 o -9 3 2 981.97 958.85 20.60 o -7 3 2 118.33 150.10 8.42 o -5 3 2 1537.87 1696.20 19.71 o -3 3 2 1.67 17.82 6.81 o -1 3 2 58149.04 62903.26 695.51 o 1 3 2 2153.55 2190.92 23.05 o 3 3 2 2798.82 3093.99 54.06 o 5 3 2 314.84 280.73 16.96 o 7 3 2 207.45 190.73 17.68 o 9 3 2 51.03 51.90 14.17 o 11 3 2 18.78 14.14 14.75 o 13 3 2 17.76 33.13 15.51 o -14 4 2 774.84 764.40 45.79 o -12 4 2 1794.13 1781.82 37.85 o -10 4 2 2168.91 2125.55 30.33 o -8 4 2 6818.57 6862.29 57.13 o -6 4 2 11771.35 12254.37 104.79 o -4 4 2 3078.07 2787.97 34.42 o -2 4 2 56.56 63.25 7.50 o 0 4 2 3488.45 3371.01 32.02 o 2 4 2 74.66 37.01 6.61 o 4 4 2 13864.65 13990.34 138.14 o 6 4 2 2073.99 1941.19 25.55 o 8 4 2 156.52 159.52 13.53 o 10 4 2 594.48 616.94 25.19 o 12 4 2 355.59 347.31 41.37 o -13 5 2 0.20 14.26 30.27 o -11 5 2 868.00 814.83 25.21 o -9 5 2 798.21 789.62 35.60 o -7 5 2 346.66 340.00 15.54 o -5 5 2 273.81 318.47 17.40 o -3 5 2 173.97 177.12 11.26 o -1 5 2 5621.22 5835.48 52.02 o 1 5 2 125.22 118.51 6.14 o 3 5 2 2208.03 2428.83 42.51 o 5 5 2 42.12 27.29 6.33 o 7 5 2 859.14 800.91 23.44 o 9 5 2 217.94 215.14 14.42 o 11 5 2 6.20 0.30 10.46 o 13 5 2 62.85 39.65 23.58 o -14 6 2 225.33 208.74 54.31 o -12 6 2 630.25 689.97 33.90 o -10 6 2 2125.14 2106.17 46.55 o -8 6 2 10643.66 10726.55 94.24 o -6 6 2 7180.87 7061.33 54.72 o -4 6 2 723.51 587.29 23.92 o -2 6 2 12405.87 12517.75 111.23 o 0 6 2 6884.67 6650.34 63.86 o 2 6 2 1912.96 1661.40 20.05 o 4 6 2 4117.59 3988.39 44.55 o 6 6 2 1233.64 1251.23 25.62 o 8 6 2 17.46 13.97 8.17 o 10 6 2 1471.70 1395.83 40.92 o 12 6 2 1361.65 1368.67 53.14 o -13 7 2 18.63 4.19 31.35 o -11 7 2 10.17 15.80 6.93 o -9 7 2 86.77 85.24 8.00 o -7 7 2 29.55 20.66 17.56 o -5 7 2 215.85 265.52 24.91 o -3 7 2 93.37 96.48 5.63 o -1 7 2 3784.41 3726.80 36.16 o 1 7 2 761.98 812.34 12.81 o 3 7 2 851.88 953.16 26.00 o 5 7 2 483.41 649.46 72.67 o 7 7 2 294.80 320.78 21.36 o 9 7 2 154.16 178.47 18.30 o 11 7 2 3.70 -10.80 32.21 o -12 8 2 1462.06 1408.59 82.09 o -10 8 2 1360.47 1495.28 76.26 o -8 8 2 3602.14 3575.11 74.65 o -6 8 2 4780.45 4613.83 86.47 o -4 8 2 1021.74 898.99 24.56 o -2 8 2 3860.89 3887.22 34.09 o 0 8 2 3239.69 3013.67 25.73 o 2 8 2 6530.52 6516.75 53.01 o 4 8 2 4589.28 4484.25 100.77 o 6 8 2 2231.52 2146.70 63.56 o 8 8 2 261.40 349.30 45.89 o 10 8 2 624.23 601.91 48.79 o 12 8 2 558.30 617.83 55.17 o -13 9 2 142.85 206.20 47.28 o -11 9 2 79.58 90.54 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