#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233782.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_2233782_Fobs loop_ _publ_author_name 'Chen, Xiao-Li' 'Qiao, Ya-Li' 'Gao, Lou-Jun' 'Cui, Hua-Li' 'Zhang, Mei-Li' _publ_section_title ; \m-4,4'-Bipyridine-bis[aqua(4-hydroxypyridine-2,6-dicarboxylato)copper(II)] ; _journal_coeditor_code FF2054 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m326 _journal_page_last m327 _journal_volume 68 _journal_year 2012 _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 100.044 _cell_angle_gamma 90.000 _cell_length_a 8.3945 _cell_length_b 18.4330 _cell_length_c 7.8686 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7995 _[local]_cod_data_source_file ff2054Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' w in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 277.22 _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 1501.34 1457.31 48.61 o 3 0 0 4101.00 4061.47 110.38 o 4 0 0 775.96 700.91 43.36 o 5 0 0 3009.55 3025.96 77.55 o 6 0 0 2607.07 2505.62 60.07 o 7 0 0 743.13 867.05 38.62 o 8 0 0 1711.59 1778.55 71.77 o 9 0 0 910.47 1011.38 89.58 o 1 1 0 1764.59 1903.45 33.30 o 2 1 0 1541.15 1622.08 36.50 o 3 1 0 891.40 906.84 24.45 o 4 1 0 1337.27 1266.51 36.68 o 5 1 0 3582.85 3575.12 53.82 o 6 1 0 131.19 125.66 11.89 o 7 1 0 262.99 219.33 24.59 o 8 1 0 22.70 27.62 10.43 o 9 1 0 202.36 240.59 49.22 o 0 2 0 177.14 183.26 9.61 o 1 2 0 45.78 46.66 7.17 o 2 2 0 3980.38 4017.43 56.25 o 3 2 0 0.69 0.02 2.90 o 4 2 0 75.01 96.68 10.31 o 5 2 0 305.95 343.78 18.08 o 6 2 0 30.49 37.08 10.60 o 7 2 0 123.23 142.54 20.05 o 8 2 0 701.20 700.88 51.01 o 9 2 0 83.76 82.97 21.51 o 10 2 0 37.92 45.95 25.29 o 1 3 0 1324.55 1408.38 32.57 o 2 3 0 392.42 402.20 13.70 o 3 3 0 351.71 366.65 12.88 o 4 3 0 3139.14 3277.63 50.39 o 5 3 0 1378.75 1405.22 38.90 o 6 3 0 932.16 893.05 34.79 o 7 3 0 1563.89 1664.59 53.58 o 8 3 0 287.35 246.72 33.69 o 9 3 0 180.65 205.81 33.24 o 10 3 0 407.72 389.55 68.52 o 0 4 0 313.31 242.58 12.72 o 1 4 0 12936.68 12986.99 129.28 o 2 4 0 5812.58 5654.81 75.73 o 3 4 0 304.37 244.72 14.06 o 4 4 0 6006.86 6197.51 78.02 o 5 4 0 2068.23 1964.55 36.71 o 6 4 0 1724.89 1698.58 43.17 o 7 4 0 1026.67 890.55 54.81 o 8 4 0 4.34 1.68 8.83 o 9 4 0 35.41 45.54 23.08 o 10 4 0 17.23 -2.65 22.29 o 1 5 0 3.67 6.45 2.69 o 2 5 0 721.27 735.71 15.84 o 3 5 0 747.90 803.89 21.48 o 4 5 0 79.88 71.45 7.49 o 5 5 0 292.91 289.88 16.44 o 6 5 0 658.30 645.32 41.69 o 7 5 0 1209.23 1208.93 69.88 o 8 5 0 145.25 153.82 27.73 o 9 5 0 41.80 52.23 18.20 o 10 5 0 108.18 35.52 32.89 o 0 6 0 51.51 38.75 6.07 o 1 6 0 10.15 13.97 4.63 o 2 6 0 1943.82 1992.13 31.50 o 3 6 0 4286.40 4741.76 62.83 o 4 6 0 57.90 42.54 5.72 o 5 6 0 1089.46 1041.81 38.23 o 6 6 0 154.14 165.90 24.75 o 7 6 0 28.51 56.42 16.87 o 8 6 0 576.24 504.16 53.11 o 9 6 0 160.34 135.44 28.73 o 1 7 0 489.41 485.01 20.91 o 2 7 0 373.45 486.22 13.44 o 3 7 0 436.73 376.05 16.07 o 4 7 0 1168.10 1094.87 32.56 o 5 7 0 1275.31 1262.47 43.44 o 6 7 0 488.62 474.04 31.47 o 7 7 0 2435.98 2347.86 89.81 o 8 7 0 1319.08 1242.10 75.33 o 9 7 0 89.73 93.61 24.86 o 0 8 0 27504.64 26846.44 295.96 o 1 8 0 2792.77 2593.48 38.35 o 2 8 0 2349.69 2224.67 33.63 o 3 8 0 5766.14 5594.56 83.38 o 4 8 0 1889.56 1748.67 64.74 o 5 8 0 2743.81 2616.36 66.50 o 6 8 0 616.88 596.76 39.43 o 7 8 0 557.75 577.46 51.44 o 8 8 0 95.28 102.73 24.57 o 9 8 0 367.11 302.98 75.47 o 1 9 0 826.84 992.30 18.80 o 2 9 0 474.25 493.81 21.61 o 3 9 0 278.24 266.44 18.62 o 4 9 0 44.80 45.56 8.69 o 5 9 0 203.48 209.57 24.60 o 6 9 0 156.14 160.42 20.33 o 7 9 0 29.41 6.63 10.01 o 8 9 0 6.67 -0.22 16.33 o 9 9 0 263.71 290.75 44.93 o 0 10 0 731.93 737.29 24.56 o 1 10 0 53.62 50.80 5.34 o 2 10 0 1083.66 1127.05 31.80 o 3 10 0 1573.58 1592.69 41.43 o 4 10 0 2019.12 1952.94 48.91 o 5 10 0 36.48 48.80 11.24 o 6 10 0 450.89 410.64 32.35 o 7 10 0 59.10 41.07 15.82 o 8 10 0 10.45 15.28 13.76 o 9 10 0 10.69 -3.02 12.31 o 1 11 0 95.55 90.76 13.71 o 2 11 0 583.36 585.34 27.28 o 3 11 0 801.19 732.20 34.52 o 4 11 0 1008.75 892.98 34.06 o 5 11 0 177.55 192.00 19.23 o 6 11 0 231.02 217.08 24.63 o 7 11 0 1009.49 1074.78 69.65 o 8 11 0 668.58 703.24 63.56 o 9 11 0 930.13 994.47 109.76 o 0 12 0 1284.53 1221.24 35.57 o 1 12 0 2022.06 1961.85 44.82 o 2 12 0 3572.06 3512.36 76.45 o 3 12 0 1824.22 1681.67 45.13 o 4 12 0 5413.92 5313.09 92.57 o 5 12 0 236.72 198.03 33.88 o 6 12 0 621.75 600.19 40.11 o 7 12 0 468.32 447.99 49.22 o 8 12 0 154.52 84.73 23.33 o 1 13 0 135.87 141.02 12.65 o 2 13 0 1088.24 1121.22 35.79 o 3 13 0 89.37 81.85 22.76 o 4 13 0 98.40 98.42 13.77 o 5 13 0 555.22 542.37 35.52 o 6 13 0 115.26 109.05 18.90 o 7 13 0 282.95 278.36 56.04 o 8 13 0 4.70 12.60 14.73 o 0 14 0 705.25 771.39 56.93 o 1 14 0 519.49 608.52 28.21 o 2 14 0 344.56 353.06 23.93 o 3 14 0 2041.26 2115.60 55.17 o 4 14 0 78.02 107.65 15.26 o 5 14 0 2.62 2.07 5.88 o 6 14 0 30.70 14.36 8.32 o 7 14 0 8.64 9.72 12.67 o 8 14 0 43.94 21.00 25.70 o 1 15 0 223.56 245.79 24.56 o 2 15 0 11.73 15.56 7.27 o 3 15 0 1229.34 1215.15 46.66 o 4 15 0 348.12 405.69 34.04 o 5 15 0 17.92 19.76 10.78 o 6 15 0 254.67 298.67 31.65 o 7 15 0 779.52 793.92 67.61 o 0 16 0 45.16 10.70 9.82 o 1 16 0 296.23 248.24 34.06 o 2 16 0 1510.23 1427.20 45.34 o 3 16 0 356.35 381.53 28.16 o 4 16 0 178.92 217.27 22.37 o 5 16 0 457.16 439.61 33.09 o 6 16 0 175.60 195.40 26.25 o 7 16 0 183.63 161.96 33.31 o 1 17 0 430.45 409.92 44.98 o 2 17 0 87.23 102.85 17.93 o 3 17 0 74.18 70.15 11.62 o 4 17 0 1.49 12.38 14.50 o 5 17 0 3.44 3.17 7.13 o 6 17 0 18.62 8.45 9.36 o 0 18 0 281.20 327.99 59.86 o 1 18 0 1393.26 1385.72 72.38 o 2 18 0 363.36 489.66 50.99 o 3 18 0 568.88 616.76 44.43 o 4 18 0 1282.35 1253.74 45.20 o 5 18 0 367.71 356.46 28.48 o 6 18 0 49.56 84.11 19.25 o 1 19 0 0.58 -2.25 9.78 o 2 19 0 449.23 445.86 50.92 o 3 19 0 198.80 286.41 41.80 o 4 19 0 320.15 313.77 32.09 o 5 19 0 86.18 92.32 17.36 o 0 20 0 1269.57 1174.73 111.74 o 1 20 0 622.75 522.84 56.93 o 2 20 0 273.23 240.39 50.52 o 3 20 0 466.85 461.46 53.24 o 4 20 0 51.04 95.97 21.03 o 5 20 0 5.53 -5.76 8.38 o 1 21 0 8.22 5.37 12.50 o 2 21 0 28.29 9.57 15.44 o 3 21 0 57.97 54.38 19.93 o 4 21 0 35.08 39.00 19.07 o 0 22 0 977.86 1106.08 117.88 o 1 22 0 164.49 217.88 39.43 o 2 22 0 132.50 232.61 57.68 o 3 22 0 246.56 301.26 68.79 o -9 1 1 608.00 673.45 53.41 o -8 1 1 213.48 279.52 23.53 o -7 1 1 633.28 665.23 30.69 o -6 1 1 726.41 699.23 28.01 o -5 1 1 98.40 86.61 8.68 o -4 1 1 2358.07 2476.34 37.57 o -3 1 1 6.14 7.29 2.51 o -2 1 1 111.49 133.86 9.55 o -1 1 1 1160.65 1284.10 29.45 o 0 1 1 0.93 2.74 2.60 o 1 1 1 340.96 387.05 12.69 o 2 1 1 448.96 484.41 18.94 o 3 1 1 607.62 554.66 36.16 o 4 1 1 1544.36 1368.81 124.33 o 5 1 1 5851.58 5928.64 152.37 o 6 1 1 241.76 214.53 26.34 o 7 1 1 376.10 380.21 25.14 o 8 1 1 298.13 333.88 25.93 o 9 1 1 252.17 262.88 51.13 o -10 2 1 42.34 32.38 25.36 o -9 2 1 245.94 277.54 37.45 o -8 2 1 1070.53 1173.66 62.18 o -7 2 1 1522.37 1568.30 43.85 o -6 2 1 2842.68 2759.20 94.55 o -5 2 1 2585.80 2346.02 40.18 o -4 2 1 13973.07 14264.27 135.26 o -3 2 1 5722.05 5298.72 57.98 o -2 2 1 9338.95 9424.91 87.27 o -1 2 1 3010.90 2976.74 53.50 o 0 2 1 30777.10 30062.97 279.57 o 1 2 1 16572.96 16600.54 185.38 o 2 2 1 2379.38 2253.64 52.68 o 3 2 1 3327.73 3122.97 66.39 o 4 2 1 6290.10 6371.08 156.50 o 5 2 1 5435.06 5458.10 152.16 o 6 2 1 1314.14 1316.03 43.78 o 7 2 1 246.34 286.85 25.91 o 8 2 1 13.85 34.41 14.88 o 9 2 1 140.24 67.49 26.93 o 10 2 1 13.52 33.34 22.70 o -10 3 1 127.93 130.81 28.45 o -9 3 1 117.85 186.47 31.18 o -8 3 1 147.74 196.12 30.88 o -7 3 1 2236.99 2268.15 62.75 o -6 3 1 2785.29 2784.49 56.05 o -5 3 1 1674.47 1728.82 33.55 o -4 3 1 1608.31 1769.93 30.83 o -3 3 1 5288.33 5718.03 64.87 o -2 3 1 4.55 3.62 1.77 o -1 3 1 294.33 324.78 8.87 o 0 3 1 3344.16 3331.92 36.75 o 1 3 1 2197.07 2235.30 45.05 o 2 3 1 818.51 934.45 29.59 o 3 3 1 728.05 744.97 27.71 o 4 3 1 217.03 186.07 15.35 o 5 3 1 963.83 968.74 63.66 o 6 3 1 1183.56 1158.95 40.52 o 7 3 1 1446.13 1416.62 62.84 o 8 3 1 453.19 488.18 78.88 o 9 3 1 191.26 147.95 28.22 o 10 3 1 168.54 110.51 37.77 o -10 4 1 4.92 13.95 15.67 o -9 4 1 11.40 33.67 15.60 o -8 4 1 25.19 43.99 21.48 o -7 4 1 636.63 704.59 49.51 o -6 4 1 201.07 227.23 17.12 o -5 4 1 13.58 15.52 3.82 o -4 4 1 292.11 337.91 14.64 o -3 4 1 1034.95 1189.65 20.30 o -2 4 1 93.89 91.08 6.58 o -1 4 1 737.17 771.65 15.46 o 0 4 1 622.43 660.16 13.67 o 1 4 1 8109.97 8340.47 90.13 o 2 4 1 171.60 184.79 11.30 o 3 4 1 28.71 33.01 9.68 o 4 4 1 1739.93 1835.81 45.99 o 5 4 1 539.28 562.68 49.34 o 6 4 1 4.09 3.34 6.81 o 7 4 1 40.73 76.87 18.65 o 8 4 1 100.54 94.14 22.00 o 9 4 1 39.26 23.88 31.22 o -10 5 1 440.67 388.00 65.89 o -9 5 1 415.50 383.91 54.30 o -8 5 1 28.72 52.35 17.56 o -7 5 1 2866.72 2962.88 123.40 o -6 5 1 1324.71 1339.45 44.31 o -5 5 1 1157.61 1161.65 32.26 o -4 5 1 1477.36 1478.40 25.63 o -3 5 1 1388.76 1452.52 22.96 o -2 5 1 443.57 447.85 12.78 o -1 5 1 194.62 197.72 8.99 o 0 5 1 1925.99 1990.20 28.08 o 1 5 1 216.21 203.03 14.84 o 2 5 1 253.49 325.16 27.74 o 3 5 1 2504.82 2442.98 53.53 o 4 5 1 751.87 770.09 25.59 o 5 5 1 172.77 161.69 22.53 o 6 5 1 998.82 802.21 137.75 o 7 5 1 477.86 521.08 43.51 o 8 5 1 1369.06 1328.60 128.58 o 9 5 1 30.86 34.78 15.85 o -10 6 1 49.34 37.23 19.99 o -9 6 1 429.13 428.20 64.70 o -8 6 1 65.99 93.63 22.86 o -7 6 1 344.54 293.04 36.65 o -6 6 1 1307.89 1207.05 58.28 o -5 6 1 1526.56 1484.00 35.87 o -4 6 1 661.85 546.97 15.31 o -3 6 1 9089.82 9317.27 85.26 o -2 6 1 15452.41 15306.15 140.98 o -1 6 1 2080.09 1806.19 28.73 o 0 6 1 4104.41 4088.27 48.06 o 1 6 1 4743.16 4553.25 62.22 o 2 6 1 31.11 24.23 6.59 o 3 6 1 3878.30 3795.92 89.84 o 5 6 1 952.24 824.09 109.69 o 6 6 1 1281.17 1107.78 71.65 o 7 6 1 669.34 602.46 38.74 o 8 6 1 208.72 179.50 40.87 o 9 6 1 48.55 26.46 21.30 o -9 7 1 173.28 168.71 32.03 o -8 7 1 154.37 173.28 31.49 o -7 7 1 889.66 868.15 59.00 o -6 7 1 569.60 498.74 53.82 o -5 7 1 0.90 7.08 5.20 o -4 7 1 23.32 37.85 6.26 o -3 7 1 431.64 481.88 18.29 o -2 7 1 24.61 20.93 4.16 o -1 7 1 3034.07 3204.77 43.25 o 0 7 1 1057.13 1187.03 22.56 o 1 7 1 99.33 121.36 6.61 o 2 7 1 584.42 599.29 25.19 o 3 7 1 1161.77 1125.37 48.96 o 4 7 1 620.50 685.40 65.55 o 5 7 1 48.83 48.54 13.51 o 6 7 1 18.68 15.56 10.35 o 7 7 1 2.28 5.57 7.32 o 8 7 1 119.85 142.13 27.93 o 9 7 1 57.37 123.56 28.42 o -9 8 1 0.95 19.74 14.56 o -8 8 1 39.41 37.71 22.16 o -7 8 1 11.31 15.38 11.35 o -6 8 1 1853.08 1873.95 76.57 o -5 8 1 969.14 888.46 31.78 o -4 8 1 178.29 179.29 18.40 o -3 8 1 4915.62 5228.66 65.28 o -2 8 1 1733.63 1730.16 31.24 o -1 8 1 7.21 0.19 2.40 o 0 8 1 3154.88 3406.13 49.78 o 1 8 1 1673.08 1759.62 42.73 o 2 8 1 1032.87 958.48 33.95 o 3 8 1 1688.81 1643.21 47.79 o 4 8 1 1262.82 1264.86 53.31 o 5 8 1 164.42 218.06 27.99 o 6 8 1 460.42 542.89 43.59 o 7 8 1 571.57 528.93 38.35 o 8 8 1 51.89 44.90 18.05 o 9 8 1 1.71 14.52 15.51 o -9 9 1 404.47 385.84 48.98 o -8 9 1 758.36 717.22 61.48 o -7 9 1 659.55 719.46 57.05 o -6 9 1 295.49 322.92 37.51 o -5 9 1 68.26 70.72 10.89 o -4 9 1 671.65 640.49 33.32 o -3 9 1 1251.59 1333.40 28.38 o -2 9 1 177.66 182.95 12.10 o -1 9 1 348.03 375.94 15.45 o 0 9 1 62.92 73.31 7.53 o 1 9 1 2122.05 2147.48 39.33 o 2 9 1 845.57 710.80 26.58 o 3 9 1 646.03 620.98 32.08 o 4 9 1 3199.45 3208.23 92.24 o 5 9 1 2254.87 2040.07 82.05 o 6 9 1 6.56 -3.49 9.51 o 7 9 1 831.31 786.50 84.61 o 8 9 1 762.73 766.94 63.00 o 9 9 1 695.15 644.33 63.20 o -9 10 1 490.66 451.55 54.93 o -8 10 1 1291.61 1294.98 80.19 o -7 10 1 885.97 966.93 65.73 o -6 10 1 578.36 687.15 52.64 o -5 10 1 15.72 14.81 6.63 o -4 10 1 5818.53 5847.60 91.77 o -3 10 1 3975.90 3896.15 156.47 o -2 10 1 4006.88 3946.03 61.19 o -1 10 1 9527.84 9100.63 99.62 o 0 10 1 11650.42 11703.99 152.49 o 1 10 1 3340.39 3158.15 43.66 o 2 10 1 5300.76 4959.84 127.90 o 3 10 1 1410.84 1357.06 45.97 o 4 10 1 1145.90 1155.17 49.03 o 5 10 1 3962.61 3815.85 109.39 o 6 10 1 5.68 7.48 9.17 o 7 10 1 97.80 117.15 20.17 o 8 10 1 313.53 272.17 40.71 o 9 10 1 88.55 161.37 45.40 o -9 11 1 27.62 -7.02 17.38 o -8 11 1 46.78 55.83 36.13 o -7 11 1 1.84 8.69 15.00 o -6 11 1 14.65 16.55 14.01 o -5 11 1 1117.41 1034.21 37.60 o -4 11 1 851.34 877.07 32.94 o -3 11 1 522.91 566.35 26.78 o -2 11 1 189.36 190.66 12.94 o -1 11 1 17.53 33.23 5.91 o 0 11 1 1236.38 1317.40 35.03 o 1 11 1 1166.76 1324.24 32.12 o 2 11 1 816.20 812.02 35.77 o 3 11 1 185.89 187.45 23.97 o 4 11 1 85.41 67.25 28.06 o 5 11 1 80.55 126.57 23.34 o 6 11 1 124.79 150.83 32.52 o 7 11 1 46.16 89.57 17.95 o 8 11 1 5.35 3.14 13.88 o -8 12 1 4.13 7.06 12.58 o -7 12 1 580.43 627.33 57.49 o -6 12 1 1.87 15.67 8.59 o -5 12 1 2.42 6.75 5.89 o -4 12 1 560.34 522.95 28.42 o -3 12 1 7.24 12.08 5.95 o -2 12 1 823.46 831.73 29.74 o -1 12 1 438.84 425.08 19.00 o 0 12 1 283.07 274.30 14.93 o 1 12 1 2234.69 2095.15 57.54 o 2 12 1 1167.35 1057.22 50.67 o 3 12 1 341.59 387.95 25.97 o 4 12 1 24.33 25.47 9.15 o 5 12 1 4.04 14.45 9.30 o 6 12 1 27.09 25.59 16.37 o 7 12 1 1.97 2.47 8.02 o 8 12 1 55.38 40.41 15.47 o -8 13 1 426.46 397.02 54.61 o -7 13 1 618.79 649.96 59.48 o -6 13 1 279.35 319.31 32.07 o -5 13 1 49.05 72.51 12.75 o -4 13 1 692.27 672.86 32.98 o -3 13 1 1059.06 969.27 34.29 o -2 13 1 721.72 713.48 30.32 o -1 13 1 184.72 193.55 14.32 o 0 13 1 7.42 7.74 4.82 o 1 13 1 632.14 587.04 33.69 o 2 13 1 262.28 257.99 24.78 o 3 13 1 1649.06 1663.86 56.85 o 4 13 1 520.24 544.69 40.54 o 5 13 1 215.96 272.91 28.80 o 6 13 1 110.89 112.19 19.12 o 7 13 1 279.79 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