#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/99/2209969.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_2209969_Fobs loop_ _publ_author_name 'Dong, Xin-Dian' 'Zhang, Zhi-Gang' _publ_section_title ; Aqua(2,2'-bipyridyl)(6-carboxypyridine-2-carboxylato)copper(II) nitrate monohydrate ; _journal_coeditor_code OM2029 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1841 _journal_page_last m1842 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 107.159 _cell_angle_beta 95.004 _cell_angle_gamma 104.337 _cell_length_a 7.0810 _cell_length_b 11.3903 _cell_length_c 12.9520 _exptl_crystal_F_000 494.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file om2029Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.98 _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 0 303.29 315.52 11.65 o 2 0 0 4.43 10.80 3.75 o 3 0 0 9.11 7.97 4.67 o 4 0 0 293.69 265.68 13.32 o 5 0 0 692.73 702.40 44.60 o 6 0 0 325.53 329.15 26.47 o 7 0 0 323.16 366.01 77.05 o 8 0 0 13.52 52.59 26.29 o -8 1 0 3.07 11.65 22.30 o -7 1 0 280.39 279.29 46.60 o -6 1 0 21.82 36.60 23.63 o -5 1 0 185.81 197.40 22.24 o -4 1 0 1827.61 1886.94 59.19 o -3 1 0 3.04 2.14 3.70 o -2 1 0 2274.36 2360.80 47.89 o -1 1 0 0.52 29.04 5.99 o 0 1 0 8576.25 8284.89 251.97 o 1 1 0 426.28 440.54 11.73 o 2 1 0 1711.04 1668.95 35.74 o 3 1 0 1683.74 1685.92 38.67 o 4 1 0 511.50 515.63 27.85 o 5 1 0 871.96 885.49 41.40 o 6 1 0 0.90 13.01 10.48 o 7 1 0 88.49 80.88 30.95 o -8 2 0 48.96 19.24 17.50 o -7 2 0 536.21 563.26 69.23 o -6 2 0 0.05 -0.41 15.48 o -5 2 0 254.38 248.92 23.27 o -4 2 0 512.31 526.67 27.05 o -3 2 0 5328.24 5834.50 143.29 o -2 2 0 30969.37 33284.68 994.55 o -1 2 0 51.10 47.26 9.99 o 0 2 0 3634.82 4087.36 131.47 o 1 2 0 11.24 6.66 6.99 o 2 2 0 188.70 156.82 9.33 o 3 2 0 154.95 162.96 11.43 o 4 2 0 1571.02 1480.76 51.85 o 5 2 0 1016.61 1006.74 44.02 o 6 2 0 172.82 154.44 33.28 o 7 2 0 90.70 57.25 30.29 o -8 3 0 0.72 14.22 15.21 o -7 3 0 153.31 149.92 27.96 o -6 3 0 170.00 196.94 24.19 o -5 3 0 5.83 21.82 10.80 o -4 3 0 2900.99 3135.96 86.81 o -3 3 0 1898.81 1965.46 82.88 o -2 3 0 5227.90 5707.32 188.39 o -1 3 0 188.89 167.42 16.64 o 0 3 0 4148.59 4414.21 145.79 o 1 3 0 408.97 371.46 23.96 o 2 3 0 2501.22 2596.27 55.21 o 3 3 0 2060.22 2029.13 47.34 o 4 3 0 90.74 89.92 15.89 o 5 3 0 662.46 740.62 84.04 o 6 3 0 16.39 10.65 18.31 o 7 3 0 16.76 35.95 29.29 o -8 4 0 26.81 20.64 28.96 o -7 4 0 165.44 205.37 38.94 o -6 4 0 12.66 33.95 20.97 o -5 4 0 336.78 353.15 37.28 o -4 4 0 2969.53 3162.38 128.15 o -3 4 0 983.87 965.26 53.26 o -2 4 0 4009.29 4278.41 149.45 o -1 4 0 4.21 11.65 9.32 o 0 4 0 1407.79 1444.55 61.91 o 1 4 0 516.10 491.61 30.62 o 2 4 0 3904.27 4135.01 84.21 o 3 4 0 5.50 11.64 6.99 o 4 4 0 82.83 83.19 17.81 o 5 4 0 448.63 385.77 49.93 o 6 4 0 211.90 140.46 36.61 o -8 5 0 0.62 7.66 25.96 o -7 5 0 80.51 100.19 29.96 o -6 5 0 1077.33 1197.92 77.22 o -5 5 0 440.34 413.06 40.94 o -4 5 0 821.46 879.05 55.25 o -3 5 0 1313.03 1284.46 66.24 o -2 5 0 3028.08 2953.35 113.83 o -1 5 0 0.00 2.00 9.32 o 0 5 0 2406.98 2776.61 106.51 o 1 5 0 806.80 788.85 44.60 o 2 5 0 1705.54 1745.54 53.78 o 3 5 0 473.39 468.90 27.29 o 4 5 0 0.14 0.33 12.32 o 5 5 0 145.92 122.82 32.62 o 6 5 0 28.74 30.29 26.96 o -8 6 0 4.45 18.64 21.97 o -7 6 0 165.21 118.49 32.62 o -6 6 0 1297.54 1211.56 79.22 o -5 6 0 1338.21 1399.95 81.21 o -4 6 0 171.89 163.43 29.29 o -3 6 0 1.34 -5.33 12.32 o -2 6 0 447.99 371.79 31.95 o -1 6 0 235.69 233.99 24.96 o 0 6 0 3382.66 3591.75 134.14 o 1 6 0 96.25 66.90 19.97 o 2 6 0 362.68 347.39 23.29 o 3 6 0 611.06 604.45 49.93 o 4 6 0 3.00 12.65 16.31 o 5 6 0 441.09 420.39 57.58 o 6 6 0 8.04 5.33 29.29 o -8 7 0 105.90 107.51 36.95 o -7 7 0 22.91 37.28 26.29 o -6 7 0 11.69 26.63 20.64 o -5 7 0 847.38 886.37 64.24 o -4 7 0 704.59 671.68 51.92 o -3 7 0 162.77 149.12 25.63 o -2 7 0 1718.25 1719.15 82.21 o -1 7 0 75.80 107.18 22.30 o 0 7 0 346.70 352.82 33.95 o 1 7 0 1068.69 1252.17 67.24 o 2 7 0 73.19 101.25 17.35 o 3 7 0 49.30 52.26 20.64 o 4 7 0 3.68 3.66 16.98 o 5 7 0 169.28 157.77 41.27 o -7 8 0 78.80 69.56 30.95 o -6 8 0 6.26 29.29 24.30 o -5 8 0 88.84 86.54 27.96 o -4 8 0 91.85 103.18 27.29 o -3 8 0 12.28 43.94 18.31 o -2 8 0 2246.38 2146.53 97.52 o -1 8 0 6.30 21.97 16.31 o 0 8 0 1655.77 1704.18 84.54 o 1 8 0 195.34 222.34 36.28 o 2 8 0 137.32 157.77 31.29 o 3 8 0 120.52 118.16 33.95 o 4 8 0 36.65 27.29 27.63 o -7 9 0 25.37 27.96 26.29 o -6 9 0 132.77 103.52 34.28 o -5 9 0 248.46 272.27 46.93 o -4 9 0 670.32 760.89 60.58 o -3 9 0 0.52 2.33 13.65 o -2 9 0 493.69 433.37 42.27 o -1 9 0 536.26 536.22 49.26 o 0 9 0 17.66 24.63 22.30 o 3 9 0 426.96 436.36 60.58 o 4 9 0 52.00 43.60 33.62 o -6 10 0 11.97 2.00 23.96 o -5 10 0 196.37 260.62 48.26 o -4 10 0 298.02 354.48 51.26 o -3 10 0 133.35 158.44 35.95 o -2 10 0 582.09 587.47 51.26 o -1 10 0 101.85 126.81 31.95 o 1 10 0 160.73 195.38 39.94 o 3 10 0 132.70 93.86 38.94 o -6 11 0 204.76 217.68 51.26 o -5 11 0 102.93 142.79 40.61 o -4 11 0 241.76 318.87 52.26 o -3 11 0 63.84 69.90 31.62 o -2 11 0 35.32 58.58 26.29 o -1 11 0 4.72 6.32 23.30 o 1 11 0 393.89 472.64 59.91 o 2 11 0 29.33 23.63 32.95 o -5 12 0 63.79 47.93 31.62 o -4 12 0 75.53 81.21 35.61 o -3 12 0 102.85 88.87 35.28 o -2 12 0 39.17 31.95 30.29 o 0 12 0 197.91 209.36 49.26 o 2 -13 1 2.44 9.32 25.96 o 3 -13 1 5.93 20.97 28.96 o 1 -12 1 242.37 245.97 47.60 o 2 -12 1 3.50 -2.00 22.63 o 3 -12 1 19.35 38.28 29.62 o 4 -12 1 18.58 37.28 27.96 o 5 -12 1 324.70 320.20 60.25 o 1 -11 1 79.95 92.86 34.28 o 2 -11 1 64.08 80.55 29.62 o 3 -11 1 264.81 314.21 51.26 o 4 -11 1 35.22 38.61 26.63 o 5 -11 1 57.67 56.58 32.95 o 6 -11 1 120.49 152.78 46.27 o -3 -10 1 37.82 48.60 29.96 o -2 -10 1 692.22 842.77 70.90 o 0 -10 1 3.95 11.65 22.63 o 1 -10 1 236.42 276.93 42.94 o 2 -10 1 31.75 27.63 21.30 o 3 -10 1 669.00 608.44 55.92 o 4 -10 1 61.27 71.23 28.96 o 5 -10 1 310.65 406.41 58.25 o 6 -10 1 71.52 77.55 33.62 o 7 -10 1 0.54 32.95 27.63 o -4 -9 1 72.74 63.57 33.62 o -3 -9 1 18.00 31.62 27.29 o -2 -9 1 263.50 336.84 48.93 o -1 -9 1 63.51 165.42 27.63 o 0 -9 1 57.97 67.57 27.29 o 1 -9 1 833.10 882.38 61.24 o 2 -9 1 2.92 22.30 14.98 o 3 -9 1 242.11 267.94 41.94 o 4 -9 1 185.36 210.03 39.61 o 5 -9 1 79.41 86.21 30.95 o 6 -9 1 90.59 63.24 28.62 o 7 -9 1 2.53 14.65 24.30 o -5 -8 1 42.48 40.27 31.62 o -4 -8 1 100.95 131.47 35.95 o -3 -8 1 5.46 2.00 20.64 o -2 -8 1 1039.99 1114.70 47.72 o -1 -8 1 357.54 372.46 34.62 o 0 -8 1 276.36 360.14 43.27 o 1 -8 1 219.31 323.86 39.94 o 2 -8 1 19.41 43.60 16.31 o 3 -8 1 927.94 898.35 60.58 o 4 -8 1 75.14 96.53 28.62 o 5 -8 1 21.83 30.95 21.30 o 6 -8 1 122.05 90.87 29.62 o 7 -8 1 22.08 51.59 28.62 o -5 -7 1 4.81 5.33 24.30 o -4 -7 1 206.11 209.03 39.28 o -3 -7 1 0.26 -0.33 16.64 o -2 -7 1 816.78 820.15 40.07 o -1 -7 1 963.15 962.26 58.91 o 0 -7 1 31.95 19.31 15.98 o 1 -7 1 623.67 562.84 42.27 o 2 -7 1 34.14 49.59 19.31 o 3 -7 1 1572.34 1601.33 81.21 o 4 -7 1 115.95 110.17 26.29 o 5 -7 1 5.35 19.31 19.64 o 6 -7 1 686.28 746.24 62.24 o 7 -7 1 0.33 29.96 23.30 o 8 -7 1 220.42 259.29 40.94 o -6 -6 1 198.58 115.83 37.28 o -5 -6 1 99.77 70.90 27.63 o -4 -6 1 488.92 468.98 45.60 o -3 -6 1 1.57 4.15 9.30 o -2 -6 1 344.72 363.65 41.27 o -1 -6 1 610.71 637.73 43.60 o 0 -6 1 33.51 37.28 15.64 o 1 -6 1 19.61 22.63 12.98 o 2 -6 1 359.21 377.45 32.62 o 3 -6 1 641.87 614.77 45.60 o 4 -6 1 309.95 323.19 34.62 o 5 -6 1 1075.35 1057.45 67.90 o 7 -6 1 14.79 47.93 24.63 o 8 -6 1 40.50 72.89 38.28 o -6 -5 1 100.24 98.86 34.28 o -5 -5 1 125.35 114.17 31.29 o -4 -5 1 1016.71 1027.63 56.92 o -3 -5 1 484.24 480.97 31.29 o -2 -5 1 227.24 216.05 20.12 o -1 -5 1 460.85 421.38 31.62 o 0 -5 1 311.58 304.22 27.63 o 1 -5 1 2148.46 1988.43 82.21 o 2 -5 1 391.29 382.11 30.62 o 3 -5 1 209.63 258.95 31.29 o 4 -5 1 149.67 156.77 26.96 o 5 -5 1 64.57 55.59 20.97 o 6 -5 1 791.94 897.35 65.57 o 7 -5 1 10.70 39.61 24.63 o 8 -5 1 38.66 81.55 34.28 o -7 -4 1 95.42 58.91 34.62 o -6 -4 1 2.38 -4.66 17.31 o -5 -4 1 19.77 49.78 27.46 o -4 -4 1 1075.90 1075.83 44.76 o -3 -4 1 1101.32 1138.09 67.07 o -2 -4 1 307.22 263.86 17.40 o -1 -4 1 1340.51 1294.77 57.92 o 0 -4 1 2164.06 2133.21 83.88 o 1 -4 1 91.28 91.53 16.64 o 2 -4 1 110.36 95.19 16.98 o 3 -4 1 5266.90 5367.15 187.06 o 4 -4 1 4480.20 4913.15 179.74 o 5 -4 1 7.45 16.19 10.77 o 6 -4 1 89.08 124.45 19.39 o 7 -4 1 0.24 5.36 11.82 o 8 -4 1 104.69 152.50 26.15 o -7 -3 1 97.50 81.55 34.62 o -6 -3 1 401.92 465.65 55.92 o -5 -3 1 0.21 41.96 26.96 o -4 -3 1 452.38 374.40 24.70 o -3 -3 1 233.64 241.46 12.66 o -2 -3 1 303.09 358.41 14.39 o -1 -3 1 897.90 866.07 40.61 o 0 -3 1 1661.27 1634.94 64.91 o 1 -3 1 555.54 536.88 29.62 o 2 -3 1 1700.13 1647.26 67.57 o 3 -3 1 1320.91 1348.18 34.77 o 4 -3 1 2826.05 2940.70 82.22 o 5 -3 1 0.51 14.15 9.65 o 6 -3 1 132.01 164.91 29.79 o 7 -3 1 9.18 45.79 31.12 o 8 -3 1 301.07 331.51 55.59 o -7 -2 1 114.32 103.85 35.28 o -6 -2 1 600.81 654.93 73.39 o -5 -2 1 4.80 50.62 24.46 o -4 -2 1 885.19 769.86 35.37 o -3 -2 1 720.62 684.71 32.45 o -2 -2 1 1831.12 1772.18 46.00 o -1 -2 1 789.37 788.93 24.80 o 0 -2 1 132.65 151.11 13.98 o 1 -2 1 3358.45 3252.12 76.25 o 2 -2 1 9909.29 11282.99 200.14 o 3 -2 1 5595.03 6271.86 118.80 o 4 -2 1 7.84 11.60 5.53 o 5 -2 1 3.53 7.82 18.47 o 6 -2 1 54.98 70.59 16.00 o 7 -2 1 30.13 51.50 15.11 o 8 -2 1 142.22 186.73 41.94 o -7 -1 1 108.00 120.04 21.91 o -6 -1 1 406.84 448.25 60.74 o -5 -1 1 289.90 341.02 23.91 o -4 -1 1 60.02 50.63 11.29 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7969.21 8554.49 261.95 o 0 1 1 74.11 72.23 7.99 o 1 1 1 10230.38 10496.15 225.33 o 2 1 1 189.84 163.89 9.11 o 3 1 1 437.76 400.97 16.08 o 4 1 1 658.70 622.44 29.88 o 5 1 1 189.91 173.59 22.20 o 6 1 1 696.32 673.02 57.25 o 7 1 1 143.62 148.12 36.95 o -8 2 1 68.01 68.66 21.87 o -7 2 1 47.31 57.30 17.44 o -6 2 1 191.35 225.66 26.12 o -5 2 1 0.27 5.78 9.65 o -4 2 1 1098.41 1090.78 41.63 o -3 2 1 1604.51 1692.19 74.56 o -2 2 1 2879.25 2908.75 104.51 o -1 2 1 214.18 156.77 15.31 o 0 2 1 42.36 43.94 7.99 o 1 2 1 59.70 66.68 18.14 o 2 2 1 2623.94 2725.70 56.17 o 3 2 1 204.95 190.97 13.01 o 4 2 1 818.30 789.88 55.59 o 5 2 1 539.50 505.59 46.93 o 6 2 1 39.44 50.59 24.96 o 7 2 1 387.48 301.89 51.92 o -8 3 1 112.95 138.80 42.27 o -7 3 1 38.60 57.27 16.98 o -6 3 1 663.00 687.99 38.67 o -5 3 1 9.82 36.61 18.64 o -4 3 1 212.90 174.41 28.62 o -3 3 1 833.84 753.57 45.60 o -2 3 1 1656.81 1643.93 68.23 o -1 3 1 5303.77 5537.90 178.07 o 0 3 1 31.11 37.94 9.99 o 1 3 1 2446.35 2417.20 112.67 o 2 3 1 150.10 153.07 10.89 o 3 3 1 83.66 90.22 10.33 o 4 3 1 739.68 758.57 35.26 o 5 3 1 34.48 16.31 18.31 o 6 3 1 17.00 8.99 20.97 o 7 3 1 49.38 31.95 29.62 o -8 4 1 121.27 100.52 36.61 o -7 4 1 1.51 13.31 20.30 o -6 4 1 80.10 117.49 30.29 o -5 4 1 465.30 438.03 41.27 o -4 4 1 60.31 92.20 22.97 o -3 4 1 2429.76 2415.47 99.52 o -2 4 1 4695.35 5095.88 173.75 o -1 4 1 22.78 11.32 9.32 o 0 4 1 1566.76 1591.01 63.24 o 1 4 1 1854.42 1881.90 53.62 o 2 4 1 2.09 2.73 6.11 o 3 4 1 534.88 535.17 21.40 o 4 4 1 890.37 897.69 62.91 o 5 4 1 358.74 311.88 45.60 o 6 4 1 71.85 63.57 29.62 o -8 5 1 135.17 144.46 38.94 o -7 5 1 0.56 25.30 22.97 o -6 5 1 502.10 505.59 49.93 o -5 5 1 43.95 57.25 22.63 o -4 5 1 2.25 5.99 13.65 o -3 5 1 91.39 65.57 20.30 o -2 5 1 1805.71 1800.04 77.89 o -1 5 1 3789.17 3654.32 130.14 o 0 5 1 390.77 387.43 28.62 o 1 5 1 335.13 304.77 19.63 o 2 5 1 4.28 1.67 7.43 o 3 5 1 30.70 37.94 16.98 o 4 5 1 132.61 148.12 31.62 o 5 5 1 4.07 11.32 19.97 o 6 5 1 247.66 124.82 39.94 o -8 6 1 32.42 46.60 31.95 o -7 6 1 46.12 63.57 27.96 o -6 6 1 637.87 659.04 57.58 o -5 6 1 1.04 1.66 15.98 o -4 6 1 359.36 338.17 34.95 o -3 6 1 344.98 317.54 32.95 o -2 6 1 101.83 103.52 21.97 o -1 6 1 799.64 679.67 41.94 o 0 6 1 48.08 73.56 18.97 o 1 6 1 857.16 949.64 38.09 o 2 6 1 431.63 438.36 36.95 o 3 6 1 25.56 40.27 19.64 o 4 6 1 94.43 91.20 27.29 o 5 6 1 3.92 4.99 22.97 o -8 7 1 40.38 89.87 33.28 o -7 7 1 46.48 21.64 20.97 o -6 7 1 163.57 153.78 36.28 o -5 7 1 182.54 199.71 37.94 o -4 7 1 339.96 312.54 34.95 o -3 7 1 1368.03 1433.24 74.56 o -2 7 1 85.21 113.17 24.30 o -1 7 1 1317.44 1302.76 65.90 o 0 7 1 287.65 255.96 27.63 o 1 7 1 5.06 13.65 13.98 o 2 7 1 4.41 8.99 15.98 o 3 7 1 177.91 206.03 37.94 o 4 7 1 264.66 264.28 46.27 o 5 7 1 7.79 12.32 27.96 o -7 8 1 34.55 69.90 28.29 o -6 8 1 58.42 48.26 29.62 o -5 8 1 5.22 7.66 18.31 o -4 8 1 225.84 256.96 40.27 o -3 8 1 873.30 876.72 57.58 o -2 8 1 75.58 89.54 25.96 o -1 8 1 607.57 609.44 44.60 o 0 8 1 63.17 72.89 23.30 o 1 8 1 94.78 99.19 27.63 o 2 8 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