#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226241.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_2226241_Fobs loop_ _publ_author_name 'Zhang, Shuang' 'Wang, Yu-Jie' 'Ma, Dong-Sheng' 'Liu, Ying' 'Gao, Jin-Sheng' _publ_section_title ; Bis(acetato-\kO)[1,2-bis(2-pyridylmethoxy)benzene-\k^4^N,O,O',N']copper(II) monohydrate ; _journal_coeditor_code NG2778 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m701 _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 123.540 _cell_angle_gamma 90.000 _cell_length_a 11.6610 _cell_length_b 14.6890 _cell_length_c 15.5530 _exptl_crystal_F_000 1019.80 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ng2778Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelxl in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.65 _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 2 0 0 631.16 534.78 20.09 o 3 0 0 7828.96 7626.93 76.55 o 4 0 0 3061.06 3140.93 40.38 o 5 0 0 4367.85 4242.22 61.08 o 6 0 0 724.58 812.32 21.03 o 7 0 0 541.60 526.06 12.14 o 8 0 0 98.04 125.75 23.44 o 9 0 0 763.27 725.04 29.33 o 10 0 0 275.19 320.76 25.14 o 11 0 0 228.61 213.29 32.95 o 12 0 0 190.70 256.87 29.48 o 2 1 0 6.60 4.13 4.01 o 3 1 0 8906.64 8814.52 64.83 o 4 1 0 3025.01 2697.30 22.64 o 5 1 0 169.37 159.51 9.10 o 6 1 0 1434.10 1394.92 19.86 o 7 1 0 1115.43 1053.25 17.58 o 8 1 0 146.65 167.49 15.79 o 9 1 0 390.56 433.24 17.71 o 10 1 0 4.79 7.52 14.34 o 11 1 0 214.98 212.73 21.70 o 12 1 0 193.48 234.98 24.06 o 1 2 0 30.89 27.83 5.81 o 2 2 0 8772.54 8958.25 73.24 o 3 2 0 518.46 522.50 9.11 o 4 2 0 1460.12 1562.33 18.61 o 5 2 0 211.37 245.26 8.55 o 6 2 0 40.29 40.06 4.58 o 7 2 0 21.66 20.21 5.29 o 8 2 0 0.81 -2.17 5.64 o 9 2 0 122.70 47.17 26.21 o 10 2 0 48.47 46.07 13.24 o 11 2 0 10.48 27.90 17.17 o 12 2 0 0.06 1.15 14.90 o 1 3 0 4408.93 4337.76 50.75 o 2 3 0 56.75 82.46 8.16 o 3 3 0 2077.55 1966.68 21.22 o 4 3 0 3737.49 3544.25 32.57 o 5 3 0 17.51 28.98 7.10 o 6 3 0 1085.56 1061.21 15.17 o 7 3 0 473.02 466.37 23.63 o 8 3 0 753.61 772.01 23.59 o 9 3 0 409.53 433.40 13.68 o 10 3 0 42.36 37.37 16.84 o 11 3 0 22.12 32.67 18.02 o 12 3 0 59.32 46.71 20.14 o 0 4 0 111988.93 111583.62 2865.20 o 1 4 0 222.99 265.52 14.08 o 2 4 0 45.25 14.03 7.37 o 3 4 0 3743.85 3525.45 33.39 o 4 4 0 1204.34 1279.93 17.15 o 5 4 0 4123.72 4059.12 45.59 o 6 4 0 954.20 1040.79 18.52 o 7 4 0 1005.45 1004.83 24.36 o 8 4 0 194.55 171.16 12.75 o 9 4 0 1170.13 1109.81 38.51 o 10 4 0 700.48 670.84 41.18 o 11 4 0 169.45 185.38 23.68 o 12 4 0 226.57 256.40 22.05 o 1 5 0 3473.41 3118.28 37.55 o 2 5 0 956.19 841.53 16.16 o 3 5 0 904.18 846.21 15.45 o 4 5 0 1996.72 1808.88 22.39 o 5 5 0 1131.09 1046.53 17.49 o 6 5 0 4042.21 4052.44 66.05 o 7 5 0 1829.01 1844.83 35.30 o 8 5 0 354.45 367.62 26.78 o 9 5 0 1292.13 1252.32 27.26 o 10 5 0 11.93 7.33 10.90 o 11 5 0 652.54 678.01 35.03 o 12 5 0 91.00 88.71 29.78 o 0 6 0 872.26 847.34 29.88 o 1 6 0 5677.43 5785.43 60.10 o 2 6 0 2555.42 2575.47 40.06 o 3 6 0 3856.22 3825.79 45.21 o 4 6 0 97.94 134.05 16.16 o 5 6 0 202.31 175.87 13.33 o 6 6 0 1165.96 1160.00 25.40 o 7 6 0 143.89 185.85 13.52 o 8 6 0 515.60 514.82 13.92 o 9 6 0 51.27 42.46 10.60 o 10 6 0 41.15 63.08 17.46 o 11 6 0 0.44 -2.20 19.36 o 1 7 0 784.05 820.68 19.95 o 2 7 0 521.46 529.60 17.20 o 3 7 0 922.41 931.71 19.50 o 4 7 0 166.95 217.07 16.21 o 5 7 0 921.97 936.46 18.78 o 6 7 0 70.30 85.05 12.18 o 7 7 0 293.93 280.76 14.67 o 8 7 0 288.57 346.53 23.90 o 9 7 0 92.37 90.50 16.09 o 10 7 0 0.03 1.13 18.89 o 11 7 0 0.71 11.82 16.48 o 0 8 0 538.37 525.77 63.76 o 1 8 0 2114.40 2170.67 33.72 o 2 8 0 1674.91 1513.36 27.45 o 3 8 0 2350.40 2328.27 58.31 o 4 8 0 254.42 263.22 13.93 o 5 8 0 500.31 508.85 23.01 o 6 8 0 455.32 471.08 19.89 o 7 8 0 37.24 30.49 12.16 o 8 8 0 957.96 959.14 26.80 o 9 8 0 0.26 -9.69 9.69 o 10 8 0 47.17 92.25 21.50 o 11 8 0 40.92 58.92 16.42 o 1 9 0 2760.49 2582.80 37.46 o 2 9 0 2226.83 2211.19 37.05 o 3 9 0 1329.06 1382.86 33.52 o 4 9 0 747.10 745.90 21.19 o 5 9 0 42.43 47.84 12.24 o 6 9 0 1534.57 1532.88 33.70 o 7 9 0 492.82 525.93 23.54 o 8 9 0 110.24 132.81 16.71 o 9 9 0 893.84 923.05 31.79 o 10 9 0 40.06 33.04 16.85 o 11 9 0 309.61 282.12 23.59 o 0 10 0 1003.33 1066.72 45.95 o 1 10 0 6.93 25.71 13.32 o 2 10 0 763.15 801.42 25.14 o 3 10 0 31.38 46.63 13.81 o 4 10 0 1662.88 1705.42 29.84 o 5 10 0 1146.60 1142.14 27.49 o 6 10 0 546.11 551.97 21.50 o 7 10 0 12.94 11.43 12.33 o 8 10 0 144.20 186.72 24.00 o 9 10 0 28.45 18.24 15.64 o 10 10 0 320.81 345.53 40.83 o 1 11 0 160.23 180.35 22.63 o 2 11 0 59.32 90.12 17.05 o 3 11 0 197.73 185.18 34.74 o 4 11 0 19.25 29.77 14.18 o 5 11 0 200.49 196.74 24.92 o 6 11 0 24.55 38.12 12.83 o 7 11 0 234.07 252.34 22.02 o 8 11 0 0.03 -15.18 15.18 o 9 11 0 1.11 21.60 15.66 o 10 11 0 10.06 30.40 17.07 o 0 12 0 1737.64 1694.73 75.01 o 1 12 0 487.32 472.46 25.51 o 2 12 0 33.71 20.53 14.13 o 3 12 0 500.20 499.91 22.53 o 4 12 0 0.50 1.99 12.17 o 5 12 0 194.78 273.75 37.98 o 6 12 0 359.65 351.97 21.41 o 7 12 0 24.13 22.61 15.05 o 8 12 0 242.52 256.21 23.72 o 9 12 0 52.77 39.27 16.84 o 1 13 0 129.84 170.32 20.69 o 2 13 0 739.58 742.86 26.51 o 3 13 0 131.58 129.84 15.88 o 4 13 0 339.89 380.73 25.02 o 5 13 0 0.04 7.80 14.93 o 6 13 0 561.51 535.84 26.44 o 7 13 0 264.42 258.39 23.65 o 8 13 0 264.44 270.75 22.38 o 9 13 0 460.79 582.88 53.19 o 0 14 0 1674.27 1569.24 53.30 o 1 14 0 2.72 -5.24 14.84 o 2 14 0 9.41 11.00 17.28 o 3 14 0 161.94 215.78 22.22 o 4 14 0 33.21 29.24 16.36 o 5 14 0 867.30 882.13 29.91 o 6 14 0 395.39 390.86 46.56 o 7 14 0 80.54 70.04 18.35 o 8 14 0 277.90 261.13 32.55 o 1 15 0 344.06 381.58 74.01 o 2 15 0 2.07 -9.57 14.99 o 3 15 0 3.82 -1.44 13.27 o 4 15 0 159.24 142.71 25.36 o 5 15 0 4.03 22.70 16.69 o 6 15 0 46.06 35.26 17.76 o 7 15 0 189.39 185.91 21.23 o 0 16 0 75.19 110.69 39.19 o 1 16 0 76.81 84.20 26.34 o 2 16 0 7.55 6.05 16.20 o 3 16 0 134.34 128.23 21.03 o 4 16 0 1.69 -14.62 18.54 o 5 16 0 5.79 14.21 21.06 o 6 16 0 8.32 0.20 15.63 o 1 17 0 369.19 401.41 25.75 o 2 17 0 121.91 130.85 20.59 o 3 17 0 52.64 73.00 27.43 o 4 17 0 263.57 267.37 28.23 o 5 17 0 2.94 -10.15 17.86 o 0 18 0 868.30 669.74 134.05 o 1 18 0 32.36 36.38 19.80 o 2 18 0 134.57 135.20 25.37 o 3 18 0 136.98 143.25 23.96 o 4 18 0 7.45 -6.43 16.72 o 1 19 0 202.58 163.71 34.95 o -12 1 1 207.56 214.00 20.36 o -11 1 1 7.23 -8.81 12.67 o -10 1 1 3.00 2.38 5.99 o -9 1 1 102.79 101.47 8.40 o -8 1 1 796.29 806.94 13.23 o -7 1 1 1273.49 1290.28 16.05 o -6 1 1 41.91 25.74 4.64 o -5 1 1 1511.15 1493.29 15.50 o -4 1 1 6312.58 6542.24 47.20 o -3 1 1 1405.18 1345.89 15.17 o -2 1 1 802.54 796.75 9.25 o 1 1 1 1286.73 1327.50 19.30 o 2 1 1 17099.88 17475.73 239.55 o 3 1 1 192.73 216.02 9.51 o 4 1 1 828.22 776.20 9.71 o 5 1 1 1688.14 1680.30 17.23 o 6 1 1 2235.31 2321.33 45.44 o 7 1 1 256.53 259.16 24.14 o 8 1 1 2222.92 2251.63 37.58 o 9 1 1 154.55 194.25 21.85 o 10 1 1 47.21 52.10 17.68 o 11 1 1 131.14 123.73 18.25 o 12 1 1 5.64 8.78 15.49 o -12 2 1 4.75 6.88 13.47 o -11 2 1 254.51 313.12 40.27 o -10 2 1 972.76 988.20 22.45 o -9 2 1 13.86 17.05 8.96 o -8 2 1 746.92 752.81 17.76 o -7 2 1 15.59 18.99 6.97 o -6 2 1 1154.95 953.74 16.67 o -5 2 1 13355.46 13805.59 114.09 o -4 2 1 385.68 356.06 12.59 o -3 2 1 6169.72 5716.73 43.29 o -2 2 1 73.02 78.39 5.42 o -1 2 1 13836.98 13778.12 124.22 o 0 2 1 28557.55 29861.03 346.62 o 1 2 1 3169.36 3064.70 38.98 o 2 2 1 3135.28 3005.70 29.94 o 3 2 1 421.22 436.51 8.89 o 4 2 1 4480.37 4125.94 53.56 o 5 2 1 8800.87 8993.68 83.51 o 6 2 1 22.97 29.48 4.56 o 7 2 1 3146.13 3273.00 59.82 o 8 2 1 120.04 108.91 20.99 o 9 2 1 958.05 979.73 43.25 o 10 2 1 672.96 674.57 24.17 o 11 2 1 72.33 116.09 25.75 o 12 2 1 231.65 242.26 24.45 o -12 3 1 694.55 643.88 34.82 o -11 3 1 42.55 55.21 16.07 o -10 3 1 236.27 268.72 10.36 o -9 3 1 727.71 696.33 13.74 o -8 3 1 1120.23 1083.47 23.39 o -7 3 1 4458.59 4303.33 50.07 o -6 3 1 765.40 605.75 10.42 o -5 3 1 18.31 7.01 6.08 o -4 3 1 7667.84 7719.76 59.02 o -3 3 1 237.79 278.78 8.01 o -2 3 1 59.79 52.01 7.32 o -1 3 1 13240.66 13186.96 137.78 o 0 3 1 19.18 37.30 7.15 o 1 3 1 12934.04 14025.43 150.34 o 2 3 1 169.58 150.70 18.28 o 3 3 1 1446.80 1228.00 16.21 o 4 3 1 1276.17 1198.76 14.89 o 5 3 1 401.63 340.79 13.53 o 6 3 1 3208.11 3201.02 33.38 o 7 3 1 10.04 4.32 3.76 o 8 3 1 2095.99 2047.90 39.17 o 9 3 1 501.78 489.39 40.11 o 10 3 1 232.62 265.63 26.80 o 11 3 1 850.72 883.06 43.23 o -12 4 1 9.87 14.37 16.22 o -11 4 1 97.83 107.30 20.24 o -10 4 1 150.92 162.25 9.73 o -9 4 1 14.15 -1.80 6.25 o -8 4 1 757.19 776.62 20.22 o -7 4 1 67.08 63.71 8.29 o -6 4 1 480.06 462.90 24.52 o -5 4 1 12.73 16.14 7.07 o -4 4 1 1331.23 1484.05 18.15 o -3 4 1 2354.35 2423.16 26.12 o -2 4 1 5402.64 5669.64 49.24 o -1 4 1 45905.12 47424.91 649.56 o 0 4 1 10769.17 11069.78 116.23 o 1 4 1 3785.93 3902.49 40.92 o 2 4 1 38.22 29.45 8.14 o 3 4 1 1351.50 1486.95 20.32 o 4 4 1 83.26 115.53 7.72 o 5 4 1 6.48 4.07 7.39 o 6 4 1 1169.19 1142.57 22.02 o 7 4 1 25.94 24.52 5.53 o 8 4 1 222.62 199.66 12.80 o 9 4 1 73.58 75.25 12.18 o 10 4 1 266.25 279.72 26.68 o 11 4 1 2.91 43.12 18.80 o -12 5 1 161.34 135.84 20.97 o -11 5 1 57.29 49.02 16.86 o -10 5 1 47.96 39.33 6.58 o -9 5 1 210.51 230.43 24.29 o -8 5 1 267.29 272.07 10.54 o -7 5 1 14.60 1.10 8.89 o -6 5 1 267.51 258.66 17.86 o -5 5 1 388.74 404.07 16.59 o -4 5 1 2740.68 2841.32 29.57 o -3 5 1 430.52 439.10 10.75 o -2 5 1 392.48 331.74 11.14 o -1 5 1 15019.82 15056.96 164.19 o 0 5 1 1222.03 1260.13 21.73 o 1 5 1 4536.51 4543.45 50.20 o 2 5 1 1362.22 1382.42 20.41 o 3 5 1 465.34 466.29 18.72 o 4 5 1 35.21 40.48 9.13 o 5 5 1 1443.63 1522.31 25.32 o 6 5 1 139.95 145.87 11.62 o 7 5 1 191.31 175.84 24.54 o 8 5 1 1427.01 1326.40 32.33 o 9 5 1 58.93 52.28 15.85 o 10 5 1 144.01 164.43 16.47 o 11 5 1 79.82 143.13 22.26 o -12 6 1 0.14 -0.57 14.93 o -11 6 1 196.53 216.21 15.35 o -10 6 1 370.80 388.37 14.82 o -9 6 1 35.01 21.99 9.81 o -8 6 1 478.40 429.08 18.04 o -7 6 1 76.82 73.06 15.30 o -6 6 1 1335.61 1237.87 23.96 o -5 6 1 1023.14 1040.50 17.26 o -4 6 1 69.51 64.77 8.86 o -3 6 1 4477.09 4224.13 42.12 o -2 6 1 1674.23 1742.10 23.90 o -1 6 1 8754.84 8771.35 90.27 o 0 6 1 2897.72 2859.12 35.84 o 1 6 1 1114.04 1082.77 20.57 o 2 6 1 7410.61 7214.49 75.77 o 3 6 1 194.28 189.13 14.30 o 4 6 1 2281.00 2168.82 29.30 o 5 6 1 3233.83 3168.92 40.80 o 6 6 1 24.47 30.90 9.45 o 7 6 1 941.45 892.48 27.03 o 8 6 1 83.42 108.82 14.28 o 9 6 1 450.64 451.81 29.87 o 10 6 1 264.81 301.72 30.89 o 11 6 1 0.59 -0.40 16.40 o -12 7 1 244.30 291.65 22.08 o -11 7 1 72.31 64.78 15.86 o -10 7 1 182.29 209.68 20.28 o -9 7 1 391.14 407.44 29.49 o -8 7 1 844.33 830.68 24.90 o -7 7 1 3753.53 3686.32 47.71 o -6 7 1 470.59 455.11 21.99 o -5 7 1 59.88 45.09 10.87 o -4 7 1 2203.86 2127.72 34.20 o -3 7 1 607.82 594.98 19.18 o -2 7 1 10856.69 11109.92 123.67 o -1 7 1 7244.98 7422.26 102.97 o 0 7 1 4813.25 4731.01 55.57 o 1 7 1 3294.51 3010.43 51.16 o 2 7 1 111.08 144.43 11.78 o 3 7 1 4993.97 4793.67 62.31 o 4 7 1 1604.18 1608.70 28.67 o 5 7 1 58.71 58.22 10.31 o 6 7 1 1900.10 1916.67 32.92 o 7 7 1 113.58 140.62 14.31 o 8 7 1 720.11 757.32 18.17 o 9 7 1 610.58 440.60 81.19 o 10 7 1 9.39 -5.43 12.72 o 11 7 1 254.21 233.25 28.93 o -11 8 1 137.85 123.59 39.42 o -10 8 1 230.96 220.25 21.60 o -9 8 1 8.29 -10.77 14.54 o -8 8 1 209.09 238.33 24.10 o -7 8 1 66.29 75.48 11.96 o -6 8 1 1023.59 1101.65 28.72 o -5 8 1 134.97 126.17 12.26 o -4 8 1 133.93 173.03 13.81 o -3 8 1 1789.60 1691.24 27.48 o -2 8 1 281.70 307.20 17.77 o -1 8 1 24056.72 24431.97 303.04 o 0 8 1 78.99 86.07 11.42 o 1 8 1 329.09 382.74 17.33 o 2 8 1 1078.22 1029.81 23.36 o 3 8 1 297.21 309.28 17.26 o 4 8 1 118.11 120.28 12.65 o 5 8 1 627.35 665.77 18.58 o 6 8 1 0.69 9.65 9.80 o 7 8 1 9.62 3.52 10.77 o 8 8 1 73.38 73.43 15.03 o 9 8 1 4.47 13.98 13.82 o 10 8 1 290.50 309.94 27.65 o -11 9 1 10.14 28.16 16.57 o -10 9 1 67.97 66.61 16.46 o -9 9 1 45.60 52.19 14.52 o -8 9 1 1.09 5.37 10.30 o -7 9 1 0.03 -4.50 11.37 o -6 9 1 59.59 61.82 12.24 o -5 9 1 66.73 84.58 12.00 o -4 9 1 44.68 61.83 12.15 o -3 9 1 856.90 865.26 21.09 o -2 9 1 283.49 296.10 17.45 o -1 9 1 1287.91 1388.39 28.29 o 0 9 1 38.85 31.31 12.13 o 1 9 1 2206.78 2222.38 41.16 o 2 9 1 392.40 396.46 19.38 o 3 9 1 117.60 138.04 18.77 o 4 9 1 2.32 0.08 9.97 o 5 9 1 1.74 -10.54 10.54 o 6 9 1 0.19 -8.13 10.23 o 7 9 1 332.23 275.92 20.11 o 8 9 1 98.67 130.86 24.59 o 9 9 1 0.02 9.85 17.37 o 10 9 1 25.18 35.01 16.90 o -11 10 1 54.67 45.90 23.66 o -10 10 1 111.36 89.48 20.31 o -9 10 1 41.69 69.04 20.63 o -8 10 1 163.05 209.27 17.44 o -7 10 1 17.65 15.64 12.62 o -6 10 1 1582.23 1590.24 33.07 o -5 10 1 84.61 71.18 13.58 o -4 10 1 154.09 158.13 14.08 o -3 10 1 1753.15 1693.74 33.15 o -2 10 1 315.18 369.89 19.75 o -1 10 1 3316.96 3165.61 49.31 o 0 10 1 121.41 115.91 16.05 o 1 10 1 11.45 30.16 16.44 o 2 10 1 2779.17 2700.41 46.07 o 3 10 1 442.65 442.88 22.46 o 4 10 1 585.69 615.48 28.97 o 5 10 1 1265.54 1248.06 27.47 o 6 10 1 9.00 3.76 10.67 o 7 10 1 155.53 179.49 17.38 o 8 10 1 312.31 345.84 27.94 o 9 10 1 85.84 87.75 17.46 o 10 10 1 64.48 85.41 26.15 o -10 11 1 154.56 141.72 22.91 o -9 11 1 1077.18 1124.00 30.22 o -8 11 1 0.20 28.53 12.97 o -7 11 1 1241.87 1213.77 27.13 o -6 11 1 187.86 185.83 15.47 o -5 11 1 506.82 542.41 32.18 o -4 11 1 1454.34 1355.94 39.52 o -3 11 1 0.04 9.84 11.22 o -2 11 1 3535.54 3525.36 55.62 o -1 11 1 1088.59 1023.20 27.62 o 0 11 1 1220.26 1171.83 31.63 o 1 11 1 1000.68 997.08 34.86 o 2 11 1 113.64 168.36 44.85 o 3 11 1 2756.83 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