#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224826.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_2224826_Fobs loop_ _publ_author_name 'Liang, Qing' 'Chen, Xiaodan' 'Zhang, Huaihong' 'Zou, Zhihong' _publ_section_title ; Aqua[4-chloro-2-(2-pyridylmethyliminomethyl)phenolato]copper(II) nitrate monohydrate ; _journal_coeditor_code ZQ2021 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m40 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 106.841 _cell_angle_beta 102.198 _cell_angle_gamma 92.897 _cell_length_a 7.8920 _cell_length_b 8.9741 _cell_length_c 11.8929 _exptl_crystal_F_000 414.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file zq2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091117g in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.40 _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' 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 1 0 0 725.59 745.82 14.64 o 2 0 0 1010.17 1101.36 22.52 o 3 0 0 320.94 297.08 10.00 o 4 0 0 109.12 97.31 6.64 o 5 0 0 606.13 568.72 18.51 o 6 0 0 160.92 164.93 10.57 o 7 0 0 86.72 88.25 10.00 o 9 0 0 2.27 4.14 5.58 o -9 1 0 7.32 6.40 5.01 o -8 1 0 13.61 1.67 5.71 o -7 1 0 229.03 239.05 8.98 o -6 1 0 0.40 -2.21 2.27 o -3 1 0 1407.33 1460.58 20.06 o -2 1 0 19859.16 18234.79 202.11 o -1 1 0 89.52 109.97 4.35 o 0 1 0 4557.13 4508.21 55.79 o 1 1 0 3867.68 4017.19 62.52 o 2 1 0 1.41 -0.23 0.64 o 3 1 0 123.35 131.70 3.28 o 4 1 0 2.26 1.84 1.38 o 5 1 0 469.73 471.28 16.89 o 6 1 0 57.96 60.80 7.93 o 7 1 0 60.01 43.21 8.15 o 8 1 0 361.13 366.16 18.98 o -9 2 0 43.48 42.09 9.45 o -8 2 0 50.42 41.81 8.99 o -7 2 0 58.59 71.42 6.01 o -6 2 0 297.21 268.45 8.53 o -5 2 0 149.78 135.94 5.59 o -4 2 0 384.36 393.66 12.45 o -3 2 0 164.75 177.95 7.68 o -2 2 0 44689.94 38160.00 651.39 o -1 2 0 2326.77 2304.23 41.62 o 0 2 0 2522.51 2697.47 34.44 o 1 2 0 245.87 244.88 6.89 o 2 2 0 182.49 197.45 5.74 o 3 2 0 860.66 824.32 10.86 o 4 2 0 930.92 934.66 12.63 o 5 2 0 55.88 46.48 4.48 o 6 2 0 954.34 988.08 29.24 o 7 2 0 182.17 180.63 12.72 o 8 2 0 4.63 0.58 5.14 o -9 3 0 17.79 34.04 8.53 o -8 3 0 56.79 67.40 9.89 o -7 3 0 35.99 29.96 6.99 o -6 3 0 93.35 108.19 8.58 o -5 3 0 60.16 66.18 7.32 o -4 3 0 4624.06 4762.01 88.18 o -3 3 0 1748.49 1759.29 36.13 o -2 3 0 240.04 257.70 6.37 o -1 3 0 1105.19 1029.67 15.67 o 0 3 0 35.20 38.87 2.36 o 1 3 0 696.53 732.87 14.93 o 2 3 0 103.33 71.40 3.68 o 3 3 0 795.40 802.38 14.93 o 4 3 0 1034.37 1047.38 19.10 o 5 3 0 1326.42 1328.65 23.72 o 6 3 0 509.26 487.54 13.36 o 7 3 0 5.10 3.43 4.94 o 8 3 0 4.43 0.09 5.41 o -8 4 0 37.38 47.61 9.08 o -7 4 0 0.45 -0.30 4.56 o -6 4 0 443.19 446.86 17.81 o -5 4 0 88.28 91.44 7.87 o -4 4 0 4282.29 4305.71 81.10 o -3 4 0 231.81 216.16 6.91 o -2 4 0 939.55 939.49 15.99 o -1 4 0 147.05 134.80 4.68 o 0 4 0 41.30 38.81 4.29 o 1 4 0 1318.38 1283.36 29.49 o 2 4 0 1478.92 1521.90 33.12 o 3 4 0 358.34 359.13 9.58 o 4 4 0 2601.20 2640.12 39.42 o 5 4 0 927.35 910.46 18.96 o 6 4 0 33.90 36.72 4.95 o 7 4 0 41.31 54.88 9.30 o -7 5 0 15.11 20.44 6.35 o -6 5 0 621.68 583.86 20.94 o -5 5 0 241.20 231.21 9.00 o -4 5 0 89.03 85.13 5.47 o -3 5 0 559.61 538.19 12.17 o -2 5 0 177.05 165.58 5.98 o -1 5 0 137.08 139.90 5.34 o 0 5 0 125.52 119.04 5.18 o 1 5 0 2.26 2.38 1.93 o 2 5 0 3836.12 3892.90 53.64 o 3 5 0 3725.24 3728.18 52.56 o 4 5 0 42.73 32.78 4.43 o 5 5 0 14.51 4.04 3.76 o 6 5 0 45.71 38.32 7.70 o 7 5 0 46.66 38.85 8.59 o -8 6 0 88.90 102.82 15.61 o -7 6 0 24.32 29.38 8.72 o -6 6 0 44.60 45.01 9.08 o -5 6 0 116.15 128.08 7.24 o -4 6 0 60.57 57.67 5.42 o -3 6 0 13.68 10.80 2.93 o -2 6 0 262.54 272.04 8.34 o -1 6 0 65.81 60.44 4.26 o 0 6 0 2006.12 2060.80 31.57 o 1 6 0 1262.09 1283.43 28.00 o 2 6 0 1246.19 1230.83 22.59 o 3 6 0 987.75 1031.42 20.54 o 4 6 0 236.45 221.72 8.89 o 5 6 0 26.74 32.06 7.18 o 6 6 0 19.53 11.94 6.05 o -7 7 0 38.61 30.47 9.76 o -6 7 0 9.15 12.15 6.99 o -5 7 0 44.59 41.39 8.44 o -4 7 0 259.69 306.50 15.81 o -3 7 0 113.32 94.50 5.90 o -2 7 0 198.86 185.39 7.55 o -1 7 0 263.01 271.66 8.96 o 0 7 0 2041.32 2084.69 33.17 o 1 7 0 3098.47 3227.80 47.45 o 2 7 0 208.70 201.65 8.54 o 3 7 0 94.86 95.03 8.98 o 4 7 0 71.09 95.59 10.92 o 5 7 0 56.33 70.62 10.11 o -6 8 0 19.80 11.96 7.08 o -5 8 0 0.51 -5.80 4.75 o -4 8 0 140.82 145.75 12.01 o -3 8 0 25.67 18.82 6.31 o -2 8 0 613.23 645.95 23.43 o -1 8 0 1174.24 1219.42 23.27 o 0 8 0 120.95 130.57 7.09 o 1 8 0 253.50 241.88 9.56 o 2 8 0 195.67 216.34 12.98 o 3 8 0 6.82 13.53 5.84 o 4 8 0 62.02 86.64 10.68 o -5 9 0 81.60 111.80 13.84 o -4 9 0 65.42 64.98 10.90 o -3 9 0 306.99 289.03 16.64 o -2 9 0 464.83 454.78 20.63 o -1 9 0 801.86 749.37 26.65 o 0 9 0 318.89 316.57 17.03 o 2 9 0 82.97 92.41 10.90 o 3 9 0 11.79 10.23 6.44 o -2 10 0 4.95 -0.77 5.50 o -1 10 0 12.49 4.56 6.03 o 2 -10 1 93.34 117.67 13.01 o 3 -10 1 39.61 37.69 9.06 o -3 -9 1 10.55 13.30 6.67 o -2 -9 1 168.84 176.85 12.36 o -1 -9 1 0.55 -0.70 4.41 o 0 -9 1 20.59 22.13 6.25 o 1 -9 1 312.54 317.00 11.09 o 2 -9 1 84.58 93.14 9.53 o 3 -9 1 546.55 568.77 23.19 o 4 -9 1 53.02 42.79 9.08 o 5 -9 1 8.70 5.12 5.52 o -5 -8 1 3.24 5.61 6.10 o -4 -8 1 107.25 107.28 10.39 o -3 -8 1 6.03 -1.56 4.26 o -2 -8 1 41.46 44.69 7.55 o -1 -8 1 556.19 557.75 14.41 o 0 -8 1 65.60 69.69 6.01 o 1 -8 1 342.29 306.26 10.30 o 2 -8 1 156.08 169.80 10.65 o 3 -8 1 438.46 483.17 14.96 o 4 -8 1 1.15 4.26 4.94 o 5 -8 1 1.78 -0.83 5.61 o 6 -8 1 47.23 56.99 11.36 o -6 -7 1 23.75 15.16 7.25 o -5 -7 1 56.81 43.99 8.66 o -4 -7 1 323.82 366.66 17.59 o -3 -7 1 331.51 326.63 15.54 o -2 -7 1 3.79 -0.20 2.66 o -1 -7 1 1423.40 1458.44 26.56 o 0 -7 1 68.65 53.76 4.96 o 1 -7 1 2028.33 2006.83 31.82 o 2 -7 1 362.12 345.58 10.29 o 3 -7 1 78.57 78.41 5.85 o 4 -7 1 55.97 63.08 5.85 o 5 -7 1 135.63 144.18 8.02 o 6 -7 1 231.89 246.34 16.23 o 7 -7 1 49.59 78.46 12.28 o -7 -6 1 2.82 -1.96 5.16 o -6 -6 1 143.52 179.16 13.19 o -5 -6 1 11.71 12.56 5.78 o -4 -6 1 28.80 30.25 6.37 o -3 -6 1 2307.76 2403.89 65.86 o -2 -6 1 17.65 16.42 4.30 o -1 -6 1 754.41 778.50 17.74 o 0 -6 1 1043.13 1052.16 18.86 o 1 -6 1 254.05 247.73 7.81 o 2 -6 1 84.81 80.28 4.84 o 3 -6 1 0.28 -0.10 2.30 o 4 -6 1 103.79 107.53 6.34 o 5 -6 1 3.32 -3.65 2.78 o 6 -6 1 76.12 86.29 10.26 o 7 -6 1 125.68 121.91 11.07 o -7 -5 1 77.74 59.18 9.83 o -6 -5 1 193.09 175.40 12.43 o -5 -5 1 1667.56 1731.09 43.56 o -4 -5 1 109.92 98.80 5.63 o -3 -5 1 1631.60 1696.94 39.59 o -2 -5 1 20.16 18.58 3.00 o -1 -5 1 2521.74 2557.68 36.39 o 0 -5 1 1333.54 1285.28 20.76 o 1 -5 1 385.15 383.48 9.15 o 2 -5 1 41.25 33.33 6.91 o 3 -5 1 87.67 84.01 4.87 o 4 -5 1 764.53 809.20 23.43 o 5 -5 1 655.96 637.73 21.43 o 6 -5 1 21.23 12.60 5.35 o 7 -5 1 30.54 32.15 7.63 o 8 -5 1 83.13 82.88 11.00 o -8 -4 1 103.72 108.91 12.99 o -7 -4 1 185.90 169.51 12.70 o -6 -4 1 1.62 3.75 4.73 o -5 -4 1 2055.68 2091.76 33.22 o -4 -4 1 763.08 736.20 14.97 o -3 -4 1 684.18 710.87 14.56 o -2 -4 1 1476.57 1537.25 23.61 o -1 -4 1 2.25 0.39 1.37 o 0 -4 1 6.46 15.33 8.60 o 1 -4 1 194.52 183.86 5.51 o 2 -4 1 96.60 91.09 4.26 o 3 -4 1 238.27 207.45 9.58 o 4 -4 1 3.17 0.30 3.37 o 5 -4 1 521.57 572.12 19.55 o 6 -4 1 186.47 192.41 12.00 o 7 -4 1 23.07 27.76 7.33 o 8 -4 1 2.40 0.81 5.39 o -8 -3 1 15.32 16.46 6.93 o -7 -3 1 1554.02 1474.07 40.54 o -6 -3 1 317.55 275.03 14.24 o -5 -3 1 657.35 656.40 14.45 o -4 -3 1 17.91 20.92 3.76 o -3 -3 1 465.36 453.65 7.46 o -2 -3 1 909.57 836.41 13.00 o -1 -3 1 1235.90 1260.68 32.45 o 0 -3 1 530.55 514.22 9.12 o 1 -3 1 10.62 14.38 2.69 o 2 -3 1 223.78 198.41 8.05 o 3 -3 1 1924.54 1994.90 41.08 o 4 -3 1 264.46 254.04 11.14 o 5 -3 1 246.37 234.57 11.54 o 6 -3 1 350.57 353.12 15.55 o 7 -3 1 1.87 -1.98 3.94 o 8 -3 1 49.22 58.10 9.70 o -8 -2 1 43.56 52.71 9.42 o -7 -2 1 646.13 613.34 23.07 o -6 -2 1 593.83 570.25 20.44 o -5 -2 1 31.05 33.03 5.97 o -4 -2 1 763.23 783.66 11.30 o -3 -2 1 367.71 344.94 8.14 o -2 -2 1 516.32 462.55 10.14 o -1 -2 1 27.40 30.38 1.47 o 0 -2 1 4841.45 5108.24 65.12 o 1 -2 1 3423.08 3564.00 63.51 o 2 -2 1 909.69 951.39 21.27 o 3 -2 1 2059.36 2059.67 41.56 o 4 -2 1 608.28 596.09 17.74 o 5 -2 1 407.69 390.49 11.03 o 6 -2 1 17.30 14.11 3.32 o 7 -2 1 11.58 4.56 7.81 o 8 -2 1 197.16 200.31 14.18 o 9 -2 1 67.42 67.64 11.69 o -9 -1 1 496.34 505.96 23.55 o -8 -1 1 121.64 119.95 11.46 o -7 -1 1 11.70 3.90 4.39 o -6 -1 1 71.47 79.86 8.68 o -5 -1 1 0.13 -0.19 1.62 o -4 -1 1 425.08 385.11 14.63 o -3 -1 1 41.42 33.35 3.78 o -2 -1 1 89.74 96.05 3.04 o -1 -1 1 4925.91 4917.35 96.56 o 0 -1 1 1476.28 1464.43 18.94 o 1 -1 1 947.31 897.97 18.25 o 2 -1 1 798.03 757.06 11.53 o 3 -1 1 30.28 21.15 2.89 o 4 -1 1 1596.58 1604.40 23.50 o 5 -1 1 7.43 5.88 2.60 o 6 -1 1 129.06 130.04 6.34 o 7 -1 1 79.85 100.74 7.50 o 8 -1 1 85.33 93.61 13.53 o 9 -1 1 131.73 151.00 9.95 o -9 0 1 46.43 58.88 10.24 o -8 0 1 263.50 278.61 15.83 o -7 0 1 1.50 -0.49 4.28 o -6 0 1 77.03 78.67 7.40 o -5 0 1 158.64 161.49 9.03 o -4 0 1 248.95 251.68 10.01 o -3 0 1 3137.75 3202.09 58.96 o -2 0 1 14686.25 14956.87 250.96 o -1 0 1 2713.21 2735.13 47.90 o 0 0 1 3279.85 3159.49 40.00 o 1 0 1 2024.52 2096.24 27.11 o 2 0 1 2772.96 2846.76 37.42 o 3 0 1 2935.49 2948.67 40.09 o 4 0 1 93.43 104.80 7.02 o 5 0 1 66.59 70.48 7.57 o 6 0 1 366.91 360.12 16.09 o 8 0 1 6.16 13.30 4.78 o -9 1 1 0.40 0.37 4.37 o -8 1 1 5.35 6.50 3.84 o -7 1 1 110.98 106.82 6.01 o -5 1 1 293.52 264.01 11.40 o -4 1 1 420.26 407.05 13.02 o -3 1 1 2901.07 2757.14 51.04 o -2 1 1 8764.29 8739.20 97.85 o -1 1 1 14.50 9.17 0.98 o 0 1 1 815.38 853.60 11.82 o 1 1 1 101.74 131.25 4.88 o 2 1 1 138.21 116.67 3.97 o 3 1 1 218.33 203.67 4.42 o 4 1 1 275.04 268.04 5.30 o 5 1 1 393.49 395.66 15.70 o 6 1 1 30.06 24.80 6.65 o 7 1 1 231.32 213.09 13.80 o 8 1 1 101.92 114.95 12.84 o -9 2 1 20.23 26.43 5.45 o -8 2 1 9.32 9.97 3.83 o -7 2 1 36.80 46.00 5.76 o -6 2 1 24.92 33.21 4.04 o -5 2 1 1568.38 1485.40 33.75 o -4 2 1 12265.93 11924.37 135.37 o -3 2 1 1120.57 1165.78 24.69 o -2 2 1 248.41 227.35 5.31 o -1 2 1 451.29 466.86 7.80 o 0 2 1 769.73 753.19 11.53 o 1 2 1 9751.25 9217.50 389.23 o 2 2 1 1.51 1.76 1.30 o 3 2 1 90.18 71.58 3.98 o 4 2 1 71.65 84.22 4.71 o 5 2 1 687.51 693.14 15.60 o 6 2 1 314.89 297.23 15.05 o 7 2 1 0.92 -5.39 4.73 o 8 2 1 47.59 51.45 9.59 o -9 3 1 20.04 11.94 6.84 o -8 3 1 0.45 -3.15 4.45 o -7 3 1 160.51 151.51 10.42 o -6 3 1 991.97 928.84 26.14 o -5 3 1 767.94 761.93 21.44 o -4 3 1 1732.57 1747.26 36.94 o -3 3 1 409.07 425.57 9.28 o -2 3 1 349.47 306.05 6.83 o -1 3 1 261.31 228.09 5.48 o 0 3 1 139.07 124.91 4.01 o 1 3 1 21.43 10.58 1.89 o 2 3 1 6.73 4.29 1.84 o 3 3 1 325.69 309.07 8.64 o 4 3 1 216.68 192.33 7.27 o 5 3 1 243.03 227.92 8.62 o 6 3 1 201.16 193.57 8.59 o 7 3 1 4.94 3.24 5.07 o 8 3 1 18.00 18.52 7.59 o -7 4 1 472.18 458.44 18.56 o -6 4 1 2628.24 2933.61 61.44 o -5 4 1 0.38 -3.08 2.14 o -4 4 1 44.70 45.14 8.89 o -3 4 1 23.13 26.01 3.37 o -2 4 1 407.22 439.92 14.85 o -1 4 1 2565.24 2543.94 34.88 o 0 4 1 184.23 189.59 5.72 o 1 4 1 438.45 422.77 9.60 o 2 4 1 453.54 401.94 14.85 o 3 4 1 203.26 184.88 9.07 o 4 4 1 711.65 742.64 16.31 o 5 4 1 34.37 19.70 4.14 o 6 4 1 89.41 82.56 6.39 o 7 4 1 168.28 169.99 13.15 o -8 5 1 349.22 361.93 21.29 o -7 5 1 4.68 -3.99 4.84 o -6 5 1 413.97 448.40 20.18 o -5 5 1 91.21 102.37 7.15 o -4 5 1 16.09 6.81 3.56 o -3 5 1 121.28 121.93 5.37 o -2 5 1 41.89 47.96 3.67 o -1 5 1 445.55 431.61 12.76 o 0 5 1 561.09 532.44 12.81 o 1 5 1 19.99 25.25 5.92 o 2 5 1 884.01 953.16 18.43 o 3 5 1 92.88 92.39 8.00 o 4 5 1 107.21 104.74 6.19 o 5 5 1 160.67 167.37 7.96 o 6 5 1 0.26 -5.16 4.86 o 7 5 1 64.26 67.49 10.79 o -8 6 1 464.09 498.63 26.03 o -7 6 1 0.42 -3.56 6.20 o -6 6 1 19.38 6.71 5.88 o -5 6 1 157.47 165.85 12.12 o -4 6 1 23.91 20.44 5.78 o -3 6 1 636.16 609.36 13.61 o -2 6 1 250.20 258.67 9.17 o -1 6 1 73.78 64.58 7.54 o 0 6 1 1596.73 1625.88 26.46 o 1 6 1 51.08 37.44 4.37 o 2 6 1 324.64 308.96 10.12 o 3 6 1 68.94 76.83 5.88 o 4 6 1 36.80 32.25 5.92 o 5 6 1 382.13 395.10 18.77 o 6 6 1 8.28 6.52 5.80 o -7 7 1 65.83 82.04 12.73 o -6 7 1 0.41 1.62 5.71 o -5 7 1 31.71 34.26 8.44 o -4 7 1 73.11 72.43 9.85 o -3 7 1 87.81 89.74 8.72 o -2 7 1 1116.64 1139.02 32.58 o -1 7 1 455.81 451.32 11.84 o 0 7 1 416.21 412.10 15.20 o 1 7 1 68.25 54.32 6.53 o 2 7 1 3.22 -0.97 3.11 o 3 7 1 540.48 549.22 15.03 o 4 7 1 28.37 32.55 7.63 o 5 7 1 47.93 62.58 10.21 o -6 8 1 2.83 -4.35 5.09 o -5 8 1 24.00 24.66 8.19 o -4 8 1 292.36 303.95 17.03 o -3 8 1 2.32 -1.09 4.33 o -2 8 1 790.29 763.00 26.57 o -1 8 1 150.79 166.66 12.02 o 0 8 1 2.13 -6.65 4.43 o 1 8 1 99.41 109.43 10.18 o 2 8 1 4.53 -0.23 3.24 o 3 8 1 292.64 300.03 16.02 o 4 8 1 65.26 80.84 10.60 o -5 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