#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:04:25 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181219 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/98/2229816.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_2229816_Fobs loop_ _publ_author_name 'Pu, Xuewei' 'Li, Lianzhi' 'Dong, Jianfang' 'Jing, Buqin' _publ_section_title ; {2-(4-Hydroxyphenyl)-2-[(3-methoxy-2-oxidobenzylidene)amino-\k^2^O^2^,N]propanoato-\kO}(1,10-phenanthroline-\k^2^N,N')copper(II) dihydrate ; _journal_coeditor_code RN2083 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m465 _journal_page_last m466 _journal_volume 67 _journal_year 2011 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 96.935 _cell_angle_gamma 90.000 _cell_length_a 11.7546 _cell_length_b 20.6531 _cell_length_c 13.2021 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file rn2083Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050705b in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 331.17 _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' 'x+1/2, y+1/2, z' '-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 5 -9 0 585.66 454.31 26.50 o 6 -8 0 1055.83 945.70 63.13 o 5 -7 0 1216.21 1385.66 91.49 o 7 -7 0 1885.43 2097.34 125.12 o 4 -6 0 1919.64 2575.96 97.14 o 6 -6 0 2128.83 1828.02 121.23 o 8 -6 0 3430.78 3445.95 194.15 o 5 -5 0 2970.14 2823.48 152.86 o 7 -5 0 1293.54 1523.06 99.65 o 9 -5 0 338.59 225.03 53.34 o 4 -4 0 5611.25 4576.49 157.58 o 6 -4 0 884.51 816.17 65.13 o 8 -4 0 166.10 226.02 32.31 o 10 -4 0 89.35 30.37 42.30 o 3 -3 0 1441.86 2122.64 76.68 o 5 -3 0 4676.54 4257.71 199.86 o 7 -3 0 837.21 775.33 47.68 o 9 -3 0 93.02 29.46 25.96 o 11 -3 0 81.41 46.89 34.63 o 6 -2 0 1563.08 1501.53 57.93 o 8 -2 0 181.86 146.14 40.16 o 10 -2 0 1.75 -7.89 26.84 o 12 -2 0 122.28 169.97 44.61 o 5 -1 0 1009.27 1100.74 45.09 o 7 -1 0 4075.50 3320.92 113.84 o 9 -1 0 45.76 47.46 22.11 o 11 -1 0 35.43 15.31 35.27 o 13 -1 0 6.61 -22.93 45.56 o 2 0 0 34747.02 25110.13 716.67 o 6 0 0 4118.82 4326.42 136.94 o 8 0 0 640.82 824.01 42.56 o 10 0 0 399.63 367.57 49.65 o 12 0 0 0.28 -33.21 30.62 o 5 1 0 1396.12 1345.03 47.43 o 7 1 0 4263.95 3549.53 115.66 o 9 1 0 34.11 58.48 22.68 o 11 1 0 36.09 9.19 33.58 o 13 1 0 7.99 -50.98 38.00 o 0 2 0 23835.23 35707.99 1681.56 o 6 2 0 1557.84 1643.68 60.40 o 8 2 0 256.87 207.51 26.87 o 10 2 0 5.12 -4.92 28.84 o 12 2 0 122.03 115.72 42.44 o 1 3 0 338.46 570.30 26.51 o 3 3 0 2083.54 2895.01 161.77 o 5 3 0 4531.56 4146.95 132.64 o 7 3 0 914.91 882.12 42.00 o 9 3 0 132.69 71.17 31.44 o 11 3 0 74.58 54.66 36.21 o 13 3 0 14.91 5.51 42.63 o 0 4 0 7272.91 9642.84 424.44 o 4 4 0 5845.56 4180.11 190.88 o 6 4 0 1025.81 921.00 41.22 o 8 4 0 223.57 229.14 28.57 o 10 4 0 110.36 48.28 33.27 o 12 4 0 15.43 -51.56 35.41 o 5 5 0 2849.77 2554.23 92.57 o 7 5 0 1343.63 1391.06 58.82 o 9 5 0 353.59 351.40 47.29 o 11 5 0 478.59 633.55 65.79 o 13 5 0 7.98 8.30 45.17 o 0 6 0 26601.80 17831.57 820.01 o 2 6 0 9862.34 14108.00 406.20 o 4 6 0 2429.06 2810.82 201.24 o 6 6 0 2365.00 2114.03 87.91 o 8 6 0 3402.04 3092.20 112.28 o 10 6 0 607.12 768.81 67.16 o 12 6 0 37.67 -2.68 39.97 o 1 7 0 9773.47 12862.75 318.75 o 3 7 0 2265.49 1659.00 57.04 o 5 7 0 1471.32 1467.22 70.86 o 7 7 0 1881.27 1800.63 134.92 o 9 7 0 190.27 212.15 43.30 o 11 7 0 92.71 33.69 37.40 o 13 7 0 9.90 -34.61 41.07 o 0 8 0 27425.73 25799.38 894.56 o 2 8 0 10265.04 8664.29 254.80 o 6 8 0 939.85 810.03 42.44 o 8 8 0 33.57 21.25 22.90 o 10 8 0 85.54 68.71 37.12 o 12 8 0 46.84 -37.28 55.16 o 1 9 0 18095.20 20312.43 500.97 o 3 9 0 8068.21 7694.85 238.45 o 5 9 0 781.14 630.37 45.30 o 7 9 0 1308.95 1085.70 53.35 o 9 9 0 562.66 876.29 131.03 o 11 9 0 2.06 -52.63 41.99 o 0 10 0 11938.62 15425.84 788.26 o 2 10 0 10261.05 11628.18 293.20 o 4 10 0 1798.26 1763.07 63.72 o 6 10 0 1966.24 1471.36 82.58 o 8 10 0 1158.30 1126.02 58.41 o 10 10 0 116.07 114.22 77.31 o 12 10 0 72.02 69.92 47.83 o 1 11 0 3797.98 3361.89 94.04 o 3 11 0 1475.48 1406.49 53.33 o 5 11 0 1054.86 1131.81 64.51 o 7 11 0 657.64 835.12 113.39 o 9 11 0 118.00 65.13 36.56 o 11 11 0 50.32 -1.76 38.02 o 0 12 0 2551.64 2293.93 98.07 o 2 12 0 809.35 900.94 34.79 o 4 12 0 2081.27 1679.43 82.38 o 6 12 0 1137.39 834.12 57.90 o 8 12 0 25.34 -0.36 31.63 o 10 12 0 2.53 -18.58 35.46 o 12 12 0 18.09 -30.88 40.65 o 1 13 0 2395.79 2244.27 69.20 o 3 13 0 1843.08 2089.12 78.54 o 5 13 0 903.02 930.11 59.32 o 7 13 0 400.72 528.13 58.80 o 9 13 0 18.23 -45.83 31.00 o 11 13 0 43.32 -40.96 41.51 o 0 14 0 2235.27 2506.44 116.34 o 2 14 0 660.40 621.65 39.10 o 4 14 0 1001.16 964.58 49.46 o 6 14 0 913.70 999.54 69.97 o 8 14 0 225.86 243.57 49.43 o 10 14 0 256.20 329.49 62.94 o 1 15 0 3139.30 2898.75 103.14 o 3 15 0 1346.95 1244.35 57.26 o 5 15 0 616.21 671.29 58.80 o 7 15 0 740.63 793.58 70.48 o 9 15 0 228.44 265.85 52.99 o 0 16 0 5311.42 5561.24 309.36 o 2 16 0 1183.58 1149.99 55.06 o 4 16 0 185.71 238.03 41.82 o 6 16 0 936.35 1004.36 72.20 o 8 16 0 314.80 318.76 53.82 o 10 16 0 75.89 21.05 46.37 o 1 17 0 2174.65 2209.08 86.90 o 3 17 0 12.63 -12.19 20.14 o 5 17 0 110.98 127.36 30.55 o 7 17 0 119.73 74.78 50.46 o 9 17 0 1.01 -55.83 37.22 o 0 18 0 390.85 398.11 73.42 o 2 18 0 7.08 -31.28 20.85 o 4 18 0 65.75 113.12 31.90 o 6 18 0 31.46 19.60 27.18 o 8 18 0 19.95 13.90 36.84 o 1 19 0 1292.18 1372.26 82.62 o 3 19 0 167.21 221.07 34.29 o 5 19 0 267.38 237.24 55.21 o 7 19 0 73.53 28.88 31.36 o 0 20 0 1276.63 1282.98 118.22 o 2 20 0 531.17 611.10 98.02 o 4 20 0 444.65 451.93 76.64 o 6 20 0 178.10 151.19 37.80 o 8 20 0 27.43 24.86 35.01 o 1 21 0 664.32 679.25 69.56 o 3 21 0 507.12 477.03 63.89 o 5 21 0 258.97 237.00 56.78 o 7 21 0 36.19 28.95 35.30 o 0 22 0 434.66 329.59 80.57 o 2 22 0 303.16 386.17 90.43 o 4 22 0 130.17 82.39 78.32 o 6 22 0 80.74 53.67 38.31 o 1 23 0 315.00 313.41 58.09 o 3 23 0 95.59 141.41 47.79 o 0 24 0 131.10 107.18 65.26 o 2 24 0 88.24 158.36 52.22 o -7 -9 1 2574.71 2515.75 150.35 o 5 -9 1 1422.23 1185.79 71.79 o -8 -8 1 1467.24 1462.94 100.65 o -6 -8 1 501.42 490.77 31.80 o 4 -8 1 244.57 272.72 22.21 o 6 -8 1 370.31 423.71 43.05 o -7 -7 1 2374.84 2488.57 96.33 o 5 -7 1 240.89 175.84 26.10 o 7 -7 1 529.02 565.29 54.97 o -8 -6 1 1273.63 1211.77 90.36 o -6 -6 1 2772.40 2949.03 107.02 o 4 -6 1 3186.01 2672.25 139.55 o 6 -6 1 1716.32 1728.25 107.18 o 8 -6 1 1604.70 1840.07 118.47 o -9 -5 1 564.22 547.34 70.78 o -7 -5 1 3621.18 4239.98 239.58 o 3 -5 1 727.15 651.50 41.41 o 5 -5 1 636.47 760.32 54.72 o 7 -5 1 1225.72 1343.84 96.26 o 9 -5 1 1571.59 2043.12 132.53 o -10 -4 1 339.34 426.60 72.04 o -8 -4 1 2173.53 1939.04 259.03 o -6 -4 1 4497.51 4619.50 170.24 o 4 -4 1 2678.36 3411.31 184.23 o 6 -4 1 3217.65 3276.53 188.88 o 8 -4 1 553.43 474.55 63.63 o 10 -4 1 136.79 219.64 56.35 o -11 -3 1 475.56 657.00 81.83 o -9 -3 1 992.87 906.99 88.61 o -7 -3 1 3223.03 3843.08 166.47 o -5 -3 1 2524.08 2041.72 68.99 o 3 -3 1 3518.08 2910.38 154.68 o 5 -3 1 1623.58 2266.21 77.09 o 7 -3 1 2473.82 2417.14 85.66 o 9 -3 1 924.44 851.12 55.75 o 11 -3 1 352.35 418.52 50.66 o -12 -2 1 580.96 706.48 70.42 o -10 -2 1 1231.67 1116.68 67.89 o -8 -2 1 5518.79 5504.27 277.67 o -6 -2 1 3311.52 2412.42 105.67 o -4 -2 1 858.83 1021.25 74.67 o 2 -2 1 10932.05 8709.20 321.59 o 4 -2 1 610.21 797.85 32.89 o 6 -2 1 2582.65 2530.72 83.65 o 8 -2 1 369.59 389.25 33.52 o 10 -2 1 389.55 412.20 48.51 o 12 -2 1 549.93 567.29 88.98 o -13 -1 1 115.95 167.02 49.55 o -11 -1 1 1000.61 1072.98 82.17 o -9 -1 1 1366.82 1302.49 73.39 o -7 -1 1 10229.95 10486.12 389.19 o -5 -1 1 2944.38 3963.13 122.01 o -3 -1 1 6053.28 6815.23 319.77 o 5 -1 1 4331.48 5880.20 180.46 o 7 -1 1 2285.96 2637.80 90.86 o 9 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1 502.45 584.17 66.33 o -13 3 1 219.28 273.84 56.42 o -11 3 1 486.20 518.21 61.84 o -9 3 1 852.98 805.00 57.33 o -7 3 1 3406.04 4293.28 134.79 o -5 3 1 2447.56 2225.30 73.37 o -3 3 1 9663.67 11177.91 323.94 o -1 3 1 19446.75 22114.33 629.17 o 3 3 1 3561.23 2885.79 91.91 o 7 3 1 2388.57 2490.14 89.48 o 9 3 1 868.05 854.17 49.97 o 11 3 1 354.05 319.95 51.10 o 13 3 1 116.58 98.09 46.62 o -12 4 1 341.68 277.67 66.58 o -10 4 1 291.64 416.55 52.89 o -8 4 1 2221.15 1988.00 86.13 o -6 4 1 4567.51 4516.79 183.14 o -4 4 1 639.47 686.85 25.79 o 4 4 1 2854.17 3346.94 107.11 o 6 4 1 3299.90 3394.64 112.81 o 8 4 1 535.35 571.73 47.99 o 10 4 1 211.91 298.34 45.79 o 12 4 1 173.97 205.65 47.87 o -13 5 1 241.75 174.92 52.33 o -11 5 1 326.04 323.31 53.62 o -9 5 1 571.53 572.33 56.81 o -7 5 1 3732.78 4126.96 166.61 o -5 5 1 3491.47 3951.17 126.31 o -3 5 1 2796.19 2602.49 83.33 o -1 5 1 1793.13 1886.08 60.32 o 3 5 1 757.31 685.17 79.70 o 5 5 1 644.74 756.19 40.79 o 7 5 1 1324.94 1458.03 60.50 o 9 5 1 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1132.13 116.37 o -7 11 1 2630.58 2678.91 125.36 o -5 11 1 1645.30 1441.41 116.53 o -3 11 1 3183.07 2682.67 90.81 o -1 11 1 3313.63 3584.07 102.00 o 1 11 1 121.79 110.68 14.12 o 3 11 1 388.84 416.55 31.32 o 5 11 1 1210.33 1221.41 68.49 o 7 11 1 1338.49 1155.25 76.82 o 9 11 1 647.77 810.55 149.04 o 11 11 1 207.77 154.40 49.21 o -12 12 1 40.56 55.74 48.66 o -10 12 1 197.20 193.51 50.50 o -8 12 1 934.71 911.20 71.31 o -6 12 1 1662.06 1738.38 89.76 o -4 12 1 1503.18 1500.72 76.20 o -2 12 1 1764.32 2141.26 66.09 o 0 12 1 1525.94 1382.52 46.81 o 2 12 1 87.13 99.21 24.19 o 4 12 1 497.30 599.65 50.80 o 6 12 1 809.75 851.83 79.57 o 8 12 1 1052.82 1010.86 59.13 o 10 12 1 79.11 93.20 42.06 o -11 13 1 47.94 37.74 45.46 o -9 13 1 196.90 290.68 53.15 o -7 13 1 1161.54 1563.64 140.43 o -5 13 1 1435.79 1438.24 77.56 o -3 13 1 449.54 352.72 25.76 o -1 13 1 1186.66 1149.17 42.55 o 1 13 1 98.04 97.01 15.08 o 3 13 1 172.05 217.75 30.29 o 5 13 1 172.90 199.52 37.80 o 7 13 1 1002.54 1019.34 68.85 o 9 13 1 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