#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017917.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_2017917_Fobs loop_ _publ_author_name 'Jiang, Li-Fang' _publ_section_title ; catena-Poly[copper(II)-di-\m-acetylacetonato-copper(II)-bis(\m-4-hydroxy-3-methoxybenzaldehyde picoloylhydrazonato)] and (acetylacetonato)(4-methoxybenzaldehyde picoloylhydrazonato)copper(II) ; _journal_coeditor_code MX3036 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m375 _journal_page_last m378 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.780 _cell_angle_gamma 90.000 _cell_length_a 7.4198 _cell_length_b 14.9691 _cell_length_c 15.8848 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.7700 _[local]_cod_data_source_file mx3036IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' d in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 485.36 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 6.16 52.50 111.79 o 4 0 0 2750.67 2534.19 248.29 o 5 0 0 1.52 16.03 41.95 o 6 0 0 842.84 969.53 84.74 o 7 0 0 177.39 107.56 35.88 o 8 0 0 19.78 45.65 41.13 o 1 1 0 7809.04 -8.03 53.12 o 2 1 0 1769.47 105.00 139.59 o 3 1 0 173.27 224.82 134.03 o 4 1 0 2078.35 2347.40 93.58 o 5 1 0 217.18 352.93 57.26 o 6 1 0 91.12 79.36 52.03 o 7 1 0 18.62 11.03 28.47 o 8 1 0 3.61 -3.32 21.93 o 1 2 0 92.28 71.52 20.32 o 2 2 0 7561.31 7594.94 181.02 o 3 2 0 833.18 881.71 55.50 o 4 2 0 2126.62 2228.65 108.76 o 5 2 0 93.32 113.70 25.97 o 6 2 0 952.81 1001.52 98.97 o 7 2 0 130.00 121.45 38.28 o 8 2 0 160.18 60.03 23.92 o 9 2 0 2.90 -24.71 210.00 o 1 3 0 4755.90 4908.11 154.50 o 2 3 0 27.19 26.58 19.14 o 3 3 0 4361.96 4336.10 120.08 o 4 3 0 185.39 193.33 33.19 o 5 3 0 2143.51 2155.97 105.31 o 6 3 0 56.42 34.37 27.05 o 7 3 0 697.00 793.01 77.46 o 8 3 0 24.49 -1.85 36.44 o 0 4 0 1010.48 1064.04 55.21 o 1 4 0 580.71 622.64 33.53 o 2 4 0 203.30 231.45 23.41 o 3 4 0 65.23 70.72 17.95 o 4 4 0 10.82 40.63 27.40 o 5 4 0 3.69 39.17 32.70 o 6 4 0 134.83 183.32 31.55 o 7 4 0 6.19 -13.42 14.44 o 8 4 0 2.29 53.76 70.46 o 1 5 0 2122.58 1849.89 37.31 o 2 5 0 218.82 217.35 21.00 o 3 5 0 5058.27 4769.31 126.36 o 4 5 0 13.02 11.76 17.04 o 5 5 0 1662.87 1609.98 56.04 o 6 5 0 163.74 165.00 25.72 o 7 5 0 113.51 142.54 30.67 o 8 5 0 9.41 -19.76 45.09 o 9 5 0 11.97 108.71 77.21 o 0 6 0 212.83 206.51 35.13 o 1 6 0 1052.40 941.98 62.66 o 2 6 0 5368.49 4966.89 98.72 o 3 6 0 1693.20 1759.07 59.46 o 4 6 0 4922.35 4809.42 104.21 o 5 6 0 3.05 -0.86 20.86 o 6 6 0 490.55 510.51 34.44 o 7 6 0 32.54 14.41 16.45 o 8 6 0 74.26 43.43 37.99 o 9 6 0 0.11 27.18 298.32 o 1 7 0 2260.49 2537.63 64.93 o 2 7 0 5.31 6.82 11.81 o 3 7 0 532.66 585.60 64.54 o 4 7 0 29.89 41.16 22.87 o 5 7 0 1.01 -10.84 24.22 o 6 7 0 5.07 23.33 22.23 o 7 7 0 8.67 7.15 15.37 o 8 7 0 22.21 42.52 44.32 o 0 8 0 663.54 480.10 88.61 o 1 8 0 684.89 772.56 39.19 o 2 8 0 4803.18 4689.00 83.62 o 3 8 0 382.75 371.91 20.96 o 4 8 0 2627.36 2745.81 77.29 o 5 8 0 256.20 308.78 33.03 o 6 8 0 531.20 541.04 55.45 o 7 8 0 66.62 36.84 25.75 o 8 8 0 76.66 123.79 93.26 o 1 9 0 3011.02 3103.93 135.91 o 2 9 0 65.65 48.95 19.23 o 3 9 0 2452.92 2266.77 73.13 o 4 9 0 144.14 137.52 34.07 o 5 9 0 371.06 432.73 29.82 o 6 9 0 0.95 4.02 26.77 o 7 9 0 19.68 28.28 24.19 o 8 9 0 40.74 135.46 56.51 o 0 10 0 2452.26 2412.92 115.64 o 1 10 0 6.92 16.10 30.66 o 2 10 0 227.01 255.28 35.43 o 3 10 0 170.10 178.24 27.27 o 4 10 0 293.01 326.45 29.70 o 5 10 0 7.99 -5.52 22.04 o 6 10 0 64.63 71.05 26.91 o 7 10 0 0.55 0.18 27.38 o 8 10 0 0.08 18.55 42.76 o 1 11 0 7331.93 7411.21 230.62 o 2 11 0 327.20 386.51 41.48 o 3 11 0 846.92 950.39 68.20 o 4 11 0 96.08 95.12 28.32 o 5 11 0 306.19 312.87 29.34 o 6 11 0 1.15 -10.77 20.77 o 7 11 0 6.56 17.51 65.71 o 0 12 0 1495.74 1568.93 130.37 o 1 12 0 56.74 31.48 19.36 o 2 12 0 420.55 504.36 44.38 o 3 12 0 5.08 6.42 23.10 o 4 12 0 77.83 59.60 19.35 o 5 12 0 0.86 9.34 20.86 o 6 12 0 137.65 91.50 27.41 o 7 12 0 0.22 3.09 32.74 o 1 13 0 1518.88 1566.18 52.83 o 2 13 0 29.28 48.43 27.09 o 3 13 0 166.13 66.01 37.96 o 4 13 0 40.60 51.81 29.37 o 5 13 0 70.19 86.43 33.52 o 6 13 0 31.36 25.25 47.15 o 0 14 0 1322.48 1464.78 114.41 o 1 14 0 88.94 88.35 18.86 o 2 14 0 889.83 947.02 58.91 o 3 14 0 12.32 34.98 43.24 o 4 14 0 413.87 437.94 86.65 o 5 14 0 11.76 -3.77 43.93 o 6 14 0 175.35 187.51 46.88 o 1 15 0 9.93 -1.58 15.19 o 2 15 0 14.39 41.54 26.61 o 3 15 0 18.03 -11.95 24.09 o 4 15 0 6.14 -6.51 27.05 o 5 15 0 3.12 -34.34 34.34 o 6 15 0 0.05 42.56 42.17 o 0 16 0 13.64 5.74 85.20 o 1 16 0 0.04 13.15 23.79 o 2 16 0 372.84 295.76 86.17 o 3 16 0 19.13 -20.49 36.02 o 4 16 0 334.89 263.10 42.88 o 5 16 0 0.07 57.34 52.33 o 1 17 0 241.59 240.25 72.26 o 2 17 0 19.97 22.22 84.85 o 3 17 0 164.99 202.65 58.66 o 4 17 0 1.81 29.48 36.37 o 0 18 0 0.27 21.00 74.65 o 1 18 0 3.34 43.08 65.41 o 2 18 0 5.11 -48.97 94.82 o 3 18 0 7.60 119.85 137.52 o 1 19 0 113.43 136.43 70.31 o 2 19 0 2.91 103.15 124.15 o -8 1 1 203.63 178.86 242.43 o -7 1 1 53.53 -5.16 57.76 o -6 1 1 774.68 931.41 88.94 o -5 1 1 33.32 18.49 43.20 o -4 1 1 796.65 956.27 59.91 o -3 1 1 57.24 69.21 30.49 o -2 1 1 14409.71 14668.99 386.49 o -1 1 1 76.42 89.78 18.04 o 1 1 1 6.28 6.12 10.17 o 2 1 1 18896.19 20452.97 567.00 o 3 1 1 249.95 236.23 37.49 o 4 1 1 219.77 199.83 35.01 o 5 1 1 123.03 130.22 46.84 o 6 1 1 183.01 239.69 40.02 o 7 1 1 148.06 125.48 27.01 o 8 1 1 91.30 87.14 57.52 o -9 2 1 27.53 -10.50 64.85 o -8 2 1 28.69 78.21 148.85 o -7 2 1 459.45 416.44 100.98 o -6 2 1 341.24 385.64 49.30 o -5 2 1 513.72 444.32 43.20 o -4 2 1 489.69 509.16 40.69 o -3 2 1 3265.47 3229.41 112.41 o -2 2 1 7115.61 7447.50 147.04 o -1 2 1 11944.85 13133.36 546.02 o 0 2 1 393.08 320.81 12.86 o 1 2 1 7363.33 7237.20 103.13 o 2 2 1 3428.59 3264.18 120.52 o 3 2 1 1449.70 1244.17 87.98 o 4 2 1 1584.65 1697.59 95.70 o 5 2 1 1839.50 1803.96 79.88 o 6 2 1 185.84 174.62 37.50 o 7 2 1 211.83 239.52 55.68 o 8 2 1 30.59 18.26 66.01 o -8 3 1 3.76 25.94 45.09 o -7 3 1 14.46 36.32 34.98 o -6 3 1 3.00 -0.60 30.91 o -5 3 1 73.63 58.06 74.12 o -4 3 1 923.67 876.95 44.62 o -3 3 1 691.09 682.85 45.40 o -2 3 1 584.04 554.10 29.87 o -1 3 1 141.59 140.02 16.44 o 0 3 1 306.38 342.18 17.98 o 1 3 1 1277.16 1327.87 53.63 o 2 3 1 2469.45 2557.16 71.08 o 3 3 1 35.30 28.06 22.85 o 4 3 1 84.89 109.04 42.58 o 5 3 1 136.61 137.09 35.69 o 6 3 1 5.77 1.60 25.61 o 7 3 1 5.63 0.81 52.96 o 8 3 1 1.48 -9.06 60.22 o 9 3 1 0.20 -22.85 287.20 o -8 4 1 4.92 6.18 77.21 o -7 4 1 668.97 662.81 161.21 o -6 4 1 317.31 345.14 37.48 o -5 4 1 2275.90 2192.40 80.50 o -4 4 1 8.77 4.60 20.70 o -3 4 1 3747.35 3779.58 83.44 o -2 4 1 96.40 78.20 25.11 o -1 4 1 22.28 31.85 13.59 o 0 4 1 202.61 213.28 14.79 o 1 4 1 4923.09 4582.96 65.24 o 2 4 1 1037.06 1082.03 55.43 o 3 4 1 5862.32 5380.58 124.24 o 4 4 1 730.14 794.98 28.78 o 5 4 1 3620.21 3406.60 140.92 o 6 4 1 36.77 34.59 10.67 o 7 4 1 373.25 274.41 68.32 o 8 4 1 12.15 -38.29 38.29 o 9 4 1 41.39 28.25 63.68 o -8 5 1 9.22 3.09 22.84 o -7 5 1 69.12 31.74 18.21 o -6 5 1 196.68 204.21 61.18 o -5 5 1 0.16 -7.55 39.21 o -4 5 1 885.21 840.73 38.69 o -3 5 1 59.73 42.98 18.55 o -2 5 1 1307.87 1214.68 49.76 o -1 5 1 19.52 41.50 16.13 o 0 5 1 1694.18 1523.29 54.77 o 1 5 1 101.00 113.66 8.51 o 2 5 1 2260.54 2191.33 47.31 o 3 5 1 22.66 25.42 16.74 o 4 5 1 1296.38 1219.11 78.35 o 5 5 1 244.52 252.55 21.08 o 6 5 1 120.22 121.69 13.53 o 7 5 1 49.30 26.97 27.10 o 8 5 1 42.30 118.59 141.80 o 9 5 1 0.15 237.18 240.26 o -9 6 1 3.32 -37.51 63.61 o -8 6 1 0.16 -25.02 34.13 o -7 6 1 115.82 106.54 21.55 o -6 6 1 30.10 27.24 18.92 o -5 6 1 1255.59 1165.51 83.71 o -4 6 1 10.27 7.45 16.62 o -3 6 1 915.25 902.23 29.10 o -2 6 1 182.87 191.12 21.28 o -1 6 1 1158.71 1210.10 43.94 o 0 6 1 428.26 464.88 33.12 o 1 6 1 1579.14 1487.44 52.14 o 2 6 1 99.15 119.95 13.46 o 3 6 1 3946.71 4012.06 92.45 o 4 6 1 100.58 109.14 21.26 o 5 6 1 856.25 847.68 34.95 o 6 6 1 27.45 63.62 51.26 o 7 6 1 77.70 46.17 19.98 o 8 6 1 3.74 73.50 79.06 o -8 7 1 59.57 89.12 40.87 o -7 7 1 34.67 4.37 26.14 o -6 7 1 832.18 950.83 46.91 o -5 7 1 4.34 2.93 20.05 o -4 7 1 4033.79 4029.92 86.98 o -3 7 1 1089.56 1087.76 36.42 o -2 7 1 86.33 74.62 14.20 o -1 7 1 44.51 48.46 10.51 o 0 7 1 21.70 62.68 8.19 o 1 7 1 671.32 717.24 38.69 o 2 7 1 7243.63 7230.12 122.51 o 3 7 1 30.82 23.64 16.60 o 4 7 1 3272.63 3344.05 77.28 o 5 7 1 496.64 493.46 33.31 o 6 7 1 467.36 540.80 44.68 o 7 7 1 1.76 26.29 83.18 o 8 7 1 149.55 72.44 47.00 o -8 8 1 1.04 120.99 79.06 o -7 8 1 27.82 14.69 27.77 o -6 8 1 75.43 55.84 21.69 o -5 8 1 429.00 457.80 30.76 o -4 8 1 156.94 175.26 23.70 o -3 8 1 96.40 82.14 20.70 o -2 8 1 2.56 -12.09 16.02 o -1 8 1 467.50 530.01 18.47 o 0 8 1 67.01 62.46 16.07 o 1 8 1 175.20 266.63 37.92 o 2 8 1 128.12 130.56 10.63 o 3 8 1 84.35 79.58 14.77 o 4 8 1 247.54 287.44 41.76 o 5 8 1 7.18 14.99 18.17 o 6 8 1 0.10 -22.72 23.23 o 7 8 1 53.62 32.02 22.76 o 8 8 1 0.25 46.03 101.91 o -8 9 1 4.91 115.71 59.49 o -7 9 1 25.64 39.92 37.51 o -6 9 1 214.54 174.30 27.24 o -5 9 1 5.32 -0.34 21.31 o -4 9 1 413.66 404.45 38.15 o -3 9 1 2.44 11.47 18.41 o -2 9 1 937.73 857.61 35.67 o -1 9 1 0.10 7.53 7.41 o 0 9 1 1291.02 1173.01 28.05 o 1 9 1 19.33 2.57 22.37 o 2 9 1 909.91 937.96 42.88 o 3 9 1 7.14 -7.51 17.19 o 4 9 1 389.62 428.28 26.58 o 5 9 1 103.04 55.55 23.41 o 6 9 1 42.96 7.89 24.88 o 7 9 1 1.30 15.08 40.97 o 8 9 1 17.01 7.05 52.97 o -8 10 1 62.46 80.94 70.50 o -7 10 1 17.27 42.17 35.67 o -6 10 1 35.10 -1.24 21.84 o -5 10 1 585.27 616.90 35.54 o -4 10 1 260.49 316.72 26.71 o -3 10 1 1507.95 1542.59 56.87 o -2 10 1 49.09 25.97 16.80 o -1 10 1 6250.73 6134.31 274.97 o 0 10 1 2.32 15.76 20.49 o 1 10 1 2596.55 2683.65 110.68 o 2 10 1 419.95 416.43 40.55 o 3 10 1 1013.23 949.82 39.36 o 4 10 1 118.57 111.45 19.68 o 5 10 1 5.68 -8.27 27.03 o 6 10 1 173.78 132.48 21.77 o 7 10 1 95.15 112.06 35.80 o 8 10 1 44.59 64.89 43.08 o -7 11 1 8.62 27.27 34.29 o -6 11 1 7.79 19.35 23.13 o -5 11 1 0.10 -12.09 19.64 o -4 11 1 9.44 14.19 16.63 o -3 11 1 7.23 -3.42 18.75 o -2 11 1 18.07 21.65 18.98 o -1 11 1 2.22 10.33 18.08 o 0 11 1 10.32 6.66 20.07 o 1 11 1 6.83 -3.17 35.59 o 2 11 1 75.81 48.79 34.04 o 3 11 1 14.30 30.80 60.90 o 4 11 1 9.39 20.61 19.42 o 5 11 1 23.47 -18.07 18.07 o 6 11 1 42.30 63.57 27.23 o 7 11 1 0.15 17.83 58.07 o -7 12 1 29.77 17.68 33.21 o -6 12 1 20.87 50.57 29.98 o -5 12 1 177.45 156.63 49.08 o -4 12 1 6.62 0.50 17.63 o -3 12 1 513.23 514.82 72.03 o -2 12 1 480.01 511.05 55.45 o -1 12 1 5825.41 5864.19 164.54 o 0 12 1 96.06 63.53 33.38 o 1 12 1 922.00 956.89 62.12 o 2 12 1 10.83 9.43 35.45 o 3 12 1 258.74 268.29 52.69 o 4 12 1 65.21 30.05 13.50 o 5 12 1 21.28 34.96 24.17 o 6 12 1 245.12 180.86 46.77 o 7 12 1 25.65 51.57 61.94 o -6 13 1 172.59 138.12 41.50 o -5 13 1 31.45 10.97 14.06 o -4 13 1 131.27 64.52 24.12 o -3 13 1 23.49 24.26 25.83 o -2 13 1 927.68 1034.51 64.19 o -1 13 1 31.20 62.39 17.42 o 0 13 1 1308.29 1211.25 75.40 o 1 13 1 30.81 16.31 26.00 o 2 13 1 126.58 148.68 45.83 o 3 13 1 53.52 49.46 49.97 o 4 13 1 277.03 342.44 43.33 o 5 13 1 0.94 59.40 31.08 o 6 13 1 72.69 22.80 47.23 o 7 13 1 0.15 7.41 48.65 o -6 14 1 19.38 4.04 44.33 o -5 14 1 4.67 13.69 31.82 o -4 14 1 20.15 10.00 27.73 o -3 14 1 5.25 1.91 33.43 o -2 14 1 1.13 -8.86 17.01 o -1 14 1 27.41 14.87 15.44 o 0 14 1 60.75 13.98 49.63 o 1 14 1 6.18 13.78 15.58 o 2 14 1 4.00 -18.35 18.35 o 3 14 1 78.01 73.27 27.85 o 4 14 1 41.75 51.68 31.71 o 5 14 1 7.34 48.94 49.23 o 6 14 1 15.54 -24.69 32.06 o -6 15 1 148.00 127.47 80.60 o -5 15 1 7.48 45.23 33.91 o -4 15 1 399.02 424.28 70.52 o -3 15 1 68.89 56.65 48.05 o -2 15 1 82.02 123.44 23.54 o -1 15 1 11.40 28.78 28.08 o 0 15 1 71.65 105.46 54.64 o 1 15 1 8.85 14.23 16.25 o 2 15 1 659.60 695.94 76.53 o 3 15 1 3.26 -14.84 32.28 o 4 15 1 404.12 378.93 81.66 o 5 15 1 18.87 -5.45 32.35 o 6 15 1 169.64 119.00 58.80 o -5 16 1 81.32 49.82 35.87 o -4 16 1 6.41 59.74 48.94 o -3 16 1 160.94 186.30 50.55 o -2 16 1 0.05 10.60 23.98 o -1 16 1 307.00 321.35 74.68 o 0 16 1 10.68 30.33 53.78 o 1 16 1 275.21 234.00 61.90 o 2 16 1 2.72 -11.71 25.49 o 3 16 1 187.72 199.24 34.43 o 4 16 1 16.30 41.83 30.47 o 5 16 1 169.71 185.82 56.83 o -4 17 1 29.24 90.42 32.90 o -3 17 1 0.28 25.92 69.57 o -2 17 1 22.11 97.78 98.26 o -1 17 1 0.46 5.16 58.63 o 0 17 1 40.97 25.00 59.69 o 1 17 1 1.51 7.32 47.51 o 2 17 1 73.91 102.11 56.76 o 3 17 1 1.72 23.20 27.02 o 4 17 1 22.94 -12.34 30.27 o -3 18 1 99.60 155.32 87.56 o -2 18 1 1.10 52.19 100.68 o -1 18 1 125.76 224.17 69.83 o 0 18 1 0.46 28.73 83.41 o 1 18 1 108.93 124.49 80.72 o 2 18 1 32.98 -8.21 58.56 o 3 18 1 217.05 215.65 90.47 o -1 19 1 0.35 23.70 83.44 o 0 19 1 35.74 15.06 62.49 o 1 19 1 3.13 -36.13 72.70 o -7 0 2 30.87 -32.74 64.85 o -5 0 2 22.99 -10.50 45.09 o -4 0 2 604.88 635.56 64.85 o -3 0 2 178.84 119.21 86.47 o -2 0 2 235572.09 233820.42 17045.56 o -1 0 2 7542.15 7993.24 213.85 o 1 0 2 496.10 146.19 217.98 o 2 0 2 16326.86 16581.39 585.06 o 3 0 2 1365.01 1349.87 110.87 o 4 0 2 5105.51 4690.36 262.81 o 5 0 2 122.75 130.81 42.31 o 6 0 2 487.62 420.49 90.79 o 7 0 2 5.75 13.21 22.58 o 8 0 2 182.56 281.03 283.50 o -9 1 2 3.11 25.32 42.62 o -8 1 2 2.76 -41.12 168.31 o -7 1 2 52.02 -11.74 58.68 o -6 1 2 268.46 295.64 49.45 o -5 1 2 136.34 113.09 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