#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215189.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_2215189_Fobs loop_ _publ_author_name 'Lian, Bi-Rong' 'Li, Jun-Xia' 'Jiang, Yi-Min' 'Liang, Bo-Lin' _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N')(1-formyl-2-naphtholato-\k^2^O,O')(nitrato-\kO)copper(II) ; _journal_coeditor_code KP2125 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2358 _journal_volume 63 _journal_year 2007 _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 108.850 _cell_angle_gamma 90.000 _cell_length_a 12.4280 _cell_length_b 9.1670 _cell_length_c 17.2450 _exptl_crystal_F_000 924.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file kp2125Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C:\XSCANS\Y1379 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 237.82 _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 1 0 0 2603.75 2728.47 10.59 o 2 0 0 10738.21 10445.58 29.47 o 3 0 0 2327.24 2108.50 17.03 o 4 0 0 573.30 537.69 10.59 o 5 0 0 4940.71 4778.25 33.15 o 6 0 0 3189.02 3141.52 29.92 o 7 0 0 6130.44 6084.76 45.58 o 8 0 0 3541.32 3340.38 38.21 o 9 0 0 744.78 661.98 21.18 o 10 0 0 311.00 306.59 17.03 o 11 0 0 344.30 375.18 19.79 o 12 0 0 22.43 39.59 13.35 o 13 0 0 232.80 198.41 20.26 o 1 1 0 824.51 956.17 8.29 o 2 1 0 38.78 48.80 4.14 o 3 1 0 6215.41 6737.08 30.85 o 4 1 0 569.50 528.94 11.05 o 5 1 0 58.56 130.28 7.83 o 6 1 0 3290.65 3374.47 31.77 o 7 1 0 35.16 16.57 8.75 o 8 1 0 9.23 6.91 9.21 o 9 1 0 476.65 442.40 17.95 o 10 1 0 0.25 -1.84 11.51 o 11 1 0 608.29 600.76 23.94 o 12 1 0 14.39 3.22 14.27 o 13 1 0 21.14 30.38 16.11 o 0 2 0 15.91 26.24 4.14 o 1 2 0 1578.43 1558.33 14.27 o 2 2 0 50521.70 49417.27 398.59 o 3 2 0 8449.79 8419.52 38.21 o 4 2 0 202.11 167.57 8.29 o 5 2 0 2712.88 2760.33 27.62 o 6 2 0 1002.71 1036.25 19.33 o 7 2 0 505.92 533.09 16.11 o 8 2 0 560.87 552.88 17.49 o 9 2 0 53.29 43.73 12.43 o 10 2 0 91.20 109.56 13.81 o 11 2 0 568.03 548.74 23.02 o 12 2 0 357.22 323.63 21.18 o 13 2 0 301.98 318.56 23.48 o 1 3 0 632.47 603.98 11.05 o 2 3 0 11665.65 11574.65 46.96 o 3 3 0 354.06 279.89 10.13 o 4 3 0 14506.02 14576.57 61.24 o 5 3 0 7670.70 7970.16 49.72 o 6 3 0 1719.04 1688.12 25.32 o 7 3 0 781.16 671.65 18.87 o 8 3 0 811.78 834.62 22.10 o 9 3 0 2047.48 2051.34 34.99 o 10 3 0 71.76 63.53 13.35 o 11 3 0 357.14 359.53 21.18 o 12 3 0 505.22 511.91 25.32 o 13 3 0 81.00 106.34 17.03 o 0 4 0 439.62 447.00 11.51 o 1 4 0 5.36 8.75 5.98 o 2 4 0 353.82 389.92 11.97 o 3 4 0 771.90 770.63 16.57 o 4 4 0 459.35 547.82 16.11 o 5 4 0 202.10 184.14 11.97 o 6 4 0 4.80 3.22 9.21 o 7 4 0 519.15 519.73 18.87 o 8 4 0 55.11 46.50 12.43 o 9 4 0 186.48 187.82 15.19 o 10 4 0 199.43 180.00 16.57 o 11 4 0 0.32 0.00 13.81 o 12 4 0 48.50 40.97 15.65 o 13 4 0 37.79 36.37 17.95 o 1 5 0 3010.27 2904.88 31.30 o 2 5 0 1667.73 1769.61 25.32 o 3 5 0 1237.48 1234.21 22.10 o 4 5 0 612.10 611.34 17.49 o 5 5 0 1296.64 1261.37 24.86 o 6 5 0 1756.86 1742.44 29.92 o 7 5 0 178.46 196.11 16.11 o 8 5 0 1.01 0.92 11.05 o 9 5 0 219.64 246.75 17.03 o 10 5 0 164.13 164.80 16.57 o 11 5 0 272.94 274.37 21.18 o 12 5 0 146.08 166.65 17.95 o 0 6 0 4214.61 4391.41 43.27 o 1 6 0 105.29 112.79 11.51 o 3 6 0 140.41 150.99 11.51 o 4 6 0 232.06 276.21 14.27 o 5 6 0 1192.25 1170.67 26.70 o 6 6 0 240.37 320.86 17.49 o 7 6 0 98.28 118.31 14.73 o 8 6 0 575.87 524.80 23.02 o 9 6 0 129.55 108.18 16.11 o 10 6 0 260.08 297.85 21.18 o 11 6 0 20.45 46.03 15.65 o 1 7 0 159.39 132.12 13.35 o 2 7 0 186.98 138.10 13.35 o 3 7 0 147.59 170.33 14.73 o 4 7 0 127.38 139.49 14.73 o 5 7 0 57.59 42.35 14.27 o 6 7 0 14.65 8.75 12.43 o 7 7 0 40.72 25.78 13.81 o 8 7 0 34.65 37.29 16.57 o 9 7 0 2.72 13.35 14.73 o 10 7 0 29.18 33.15 17.03 o 0 8 0 459.06 468.64 19.80 o 1 8 0 232.68 213.14 16.11 o 2 8 0 764.34 812.98 25.32 o 3 8 0 540.92 570.37 22.56 o 4 8 0 104.03 117.85 14.73 o 5 8 0 286.95 349.40 20.72 o 6 8 0 79.19 70.43 14.27 o 7 8 0 505.32 491.65 25.78 o 8 8 0 202.16 202.55 19.79 o 9 8 0 1.93 -1.38 15.65 o 1 9 0 66.49 60.31 15.65 o 2 9 0 54.75 52.94 15.65 o 3 9 0 0.48 0.92 13.35 o 4 9 0 28.24 31.30 13.81 o 5 9 0 118.36 150.07 18.41 o 6 9 0 411.73 414.31 24.40 o 7 9 0 2.54 9.21 15.19 o 0 10 0 273.56 261.94 23.02 o 1 10 0 16.66 13.35 15.19 o 2 10 0 120.51 109.56 17.03 o 3 10 0 18.80 27.16 14.27 o 4 10 0 4.10 12.43 16.57 o 5 10 0 172.02 162.96 20.72 o -14 1 1 17.64 7.37 16.57 o -13 1 1 641.93 687.30 28.08 o -12 1 1 361.40 349.87 20.72 o -11 1 1 90.96 115.09 14.27 o -10 1 1 1033.51 987.91 26.24 o -9 1 1 297.62 318.10 15.65 o -8 1 1 1144.45 1107.61 22.56 o -7 1 1 4056.38 4106.46 37.29 o -6 1 1 2828.42 2859.77 28.08 o -5 1 1 2196.05 2104.31 22.10 o -4 1 1 288.71 335.60 8.75 o -3 1 1 811.96 836.01 11.51 o -2 1 1 1509.30 1428.52 11.97 o -1 1 1 141.49 173.55 4.14 o 0 1 1 26210.76 25752.65 257.85 o 1 1 1 215.40 261.48 5.98 o 2 1 1 23350.40 24603.47 258.86 o 3 1 1 20.58 19.33 5.06 o 4 1 1 12.93 12.89 5.06 o 5 1 1 5674.29 5705.47 38.21 o 6 1 1 1186.61 1223.62 20.72 o 7 1 1 1931.89 1895.74 28.08 o 8 1 1 2674.64 2640.15 35.45 o 9 1 1 69.83 73.66 12.43 o 10 1 1 922.60 918.86 26.24 o 11 1 1 148.69 146.39 17.03 o 12 1 1 126.28 118.77 17.03 o 13 1 1 199.16 196.57 20.72 o -13 2 1 1.56 -0.46 15.19 o -12 2 1 4.26 5.52 14.27 o -11 2 1 30.23 40.51 13.35 o -10 2 1 406.09 423.52 18.87 o -9 2 1 765.92 747.61 22.10 o -8 2 1 141.32 139.03 11.05 o -7 2 1 289.23 270.69 12.43 o -6 2 1 2982.21 2828.00 29.46 o -5 2 1 1315.63 1465.31 20.26 o -4 2 1 3122.86 3206.00 25.78 o -3 2 1 4593.25 4590.47 27.62 o -2 2 1 19814.14 18672.09 49.74 o -1 2 1 11174.76 10283.56 34.07 o 0 2 1 3359.97 3710.82 31.31 o 1 2 1 8771.46 8897.44 34.53 o 2 2 1 56559.98 55761.05 446.53 o 3 2 1 859.79 1075.85 15.19 o 4 2 1 7343.14 7441.75 41.44 o 5 2 1 391.90 476.00 13.81 o 6 2 1 2946.22 2915.46 31.76 o 7 2 1 177.68 158.82 11.51 o 8 2 1 23.08 26.70 10.59 o 9 2 1 1736.01 1658.65 32.69 o 10 2 1 48.73 92.07 13.35 o 11 2 1 63.48 76.42 14.27 o 12 2 1 9.10 15.65 14.27 o 13 2 1 103.39 112.79 18.87 o -13 3 1 32.60 47.42 16.11 o -12 3 1 0.09 0.92 14.73 o -11 3 1 34.71 39.13 15.19 o -10 3 1 106.70 127.06 13.81 o -9 3 1 9.85 18.41 11.51 o -8 3 1 586.88 623.77 19.80 o -7 3 1 65.46 74.58 9.67 o -6 3 1 103.03 93.91 9.67 o -5 3 1 586.23 623.31 15.19 o -4 3 1 1948.73 1934.89 23.02 o -3 3 1 5034.27 5071.99 33.15 o -2 3 1 539.27 489.81 10.59 o -1 3 1 16.28 17.95 4.60 o 0 3 1 1344.99 1431.33 30.84 o 1 3 1 57.23 39.13 5.98 o 2 3 1 1889.60 2182.11 22.10 o 3 3 1 2684.09 2763.10 26.24 o 4 3 1 1159.66 1127.87 19.33 o 5 3 1 2183.54 2310.54 28.54 o 6 3 1 214.68 211.76 11.97 o 7 3 1 23.54 19.79 9.21 o 8 3 1 110.27 141.79 12.89 o 9 3 1 20.02 30.38 11.97 o 10 3 1 32.15 30.38 12.89 o 11 3 1 58.80 44.19 14.27 o 12 3 1 0.74 -2.76 15.65 o 13 3 1 0.41 -5.98 16.11 o -13 4 1 124.78 103.12 17.95 o -12 4 1 284.03 296.46 21.64 o -11 4 1 209.11 229.25 18.87 o -10 4 1 42.73 40.97 12.89 o -9 4 1 10.50 15.65 11.05 o -8 4 1 52.30 47.42 11.97 o -7 4 1 692.89 698.81 20.26 o -6 4 1 1886.92 1817.48 27.62 o -5 4 1 9.32 44.19 8.75 o -4 4 1 6535.73 6470.61 44.66 o -3 4 1 3559.68 3795.71 32.69 o -2 4 1 2707.26 2799.00 26.70 o -1 4 1 3981.44 3804.04 29.92 o 0 4 1 273.80 276.41 12.43 o 1 4 1 9599.23 9484.25 49.72 o 2 4 1 5337.18 5472.02 38.67 o 3 4 1 4973.06 5146.50 39.59 o 4 4 1 18132.38 17389.89 76.43 o 5 4 1 445.82 538.15 17.49 o 6 4 1 2590.75 2748.33 34.99 o 7 4 1 335.35 340.66 17.03 o 8 4 1 234.46 264.24 16.57 o 9 4 1 419.18 424.44 20.26 o 10 4 1 4.44 -1.38 11.97 o 11 4 1 623.80 646.33 27.62 o 12 4 1 141.27 144.09 19.33 o -12 5 1 220.98 213.60 19.79 o -10 5 1 368.42 349.40 20.26 o -9 5 1 4.73 6.91 12.89 o -7 5 1 1182.76 1081.37 26.70 o -6 5 1 24.16 32.68 11.05 o -5 5 1 441.91 412.01 16.11 o -4 5 1 887.93 904.13 19.80 o -3 5 1 12.68 11.51 8.29 o -2 5 1 2595.27 2636.48 29.92 o -1 5 1 979.07 975.03 18.41 o 0 5 1 1094.50 1082.24 14.13 o 1 5 1 181.54 188.28 11.97 o 2 5 1 696.16 713.08 17.49 o 3 5 1 10.89 2.76 7.83 o 4 5 1 25.47 10.13 9.21 o 5 5 1 152.07 143.63 12.89 o 6 5 1 24.43 31.30 11.51 o 7 5 1 2378.59 2325.25 37.75 o 8 5 1 575.17 563.01 22.56 o 9 5 1 43.43 57.08 13.81 o 10 5 1 405.84 392.22 22.10 o 11 5 1 3.38 9.21 15.65 o 12 5 1 36.01 44.65 16.57 o -11 6 1 10.76 12.89 14.27 o -10 6 1 25.19 31.76 14.27 o -9 6 1 122.81 141.33 17.03 o -8 6 1 326.74 341.58 19.33 o -7 6 1 19.14 10.59 11.51 o -6 6 1 4.70 10.59 12.43 o -5 6 1 10.50 0.46 11.05 o -4 6 1 764.12 823.11 21.64 o -3 6 1 0.77 1.38 8.29 o -2 6 1 737.48 753.59 19.33 o -1 6 1 2875.75 2870.80 34.53 o 0 6 1 132.69 146.75 9.10 o 1 6 1 1098.43 1087.81 23.48 o 2 6 1 712.78 721.83 19.80 o 3 6 1 243.48 222.81 13.81 o 4 6 1 943.38 981.01 23.94 o 5 6 1 167.04 176.31 15.19 o 6 6 1 2107.83 2241.93 38.21 o 7 6 1 260.73 289.10 18.87 o 8 6 1 199.06 210.84 18.41 o 9 6 1 37.70 51.10 16.11 o 10 6 1 65.74 75.50 16.11 o 11 6 1 47.80 27.62 16.11 o -10 7 1 309.23 325.93 23.48 o -9 7 1 11.58 17.03 14.73 o -8 7 1 1282.53 1240.19 34.53 o -7 7 1 192.15 214.06 17.03 o -6 7 1 61.13 84.70 12.89 o -5 7 1 2183.18 2158.60 38.67 o -4 7 1 820.17 786.74 24.40 o -3 7 1 455.63 498.10 18.87 o -2 7 1 200.45 176.77 13.81 o -1 7 1 374.75 367.36 17.03 o 0 7 1 1815.86 1803.21 31.76 o 1 7 1 329.56 325.47 17.03 o 2 7 1 1106.54 1215.79 27.62 o 3 7 1 361.91 383.47 18.41 o 4 7 1 454.94 447.46 20.26 o 5 7 1 225.67 224.65 16.57 o 6 7 1 55.24 56.16 13.81 o 7 7 1 489.02 570.83 24.86 o 8 7 1 471.75 477.38 24.40 o 9 7 1 597.60 551.04 27.16 o 10 7 1 420.35 486.13 27.62 o -9 8 1 32.16 28.08 15.65 o -8 8 1 14.37 12.43 15.65 o -7 8 1 13.64 14.73 15.19 o -6 8 1 0.29 1.38 11.97 o -5 8 1 28.65 23.48 12.89 o -4 8 1 140.25 132.58 15.65 o -3 8 1 50.64 52.94 13.35 o -2 8 1 70.86 74.12 13.81 o -1 8 1 2.43 -0.46 10.59 o 0 8 1 5.70 10.20 8.12 o 1 8 1 16.32 9.67 12.89 o 2 8 1 48.92 48.34 14.73 o 3 8 1 5.99 10.13 12.43 o 4 8 1 82.43 70.43 15.19 o 5 8 1 26.20 23.48 13.81 o 6 8 1 67.76 77.34 15.19 o 7 8 1 0.55 17.49 15.65 o 8 8 1 0.19 22.56 15.19 o 9 8 1 2.96 10.59 17.03 o -8 9 1 120.70 150.07 20.26 o -7 9 1 177.07 187.36 19.79 o -6 9 1 88.77 93.91 17.03 o -5 9 1 123.34 122.45 17.03 o -4 9 1 64.88 41.43 14.73 o -3 9 1 409.37 384.39 22.10 o -2 9 1 671.64 731.96 27.16 o -1 9 1 36.17 45.11 14.27 o 0 9 1 645.47 659.65 18.52 o 1 9 1 0.51 -8.29 13.81 o 2 9 1 299.59 287.26 21.18 o 3 9 1 94.91 99.90 15.65 o 4 9 1 63.52 60.31 15.19 o 5 9 1 292.31 316.72 23.48 o 6 9 1 7.53 15.65 14.73 o 7 9 1 188.67 183.68 20.72 o -5 10 1 4.20 -5.06 15.65 o -4 10 1 146.67 128.90 18.87 o -3 10 1 22.12 36.83 15.19 o -2 10 1 31.81 36.83 15.65 o -1 10 1 192.24 219.13 20.72 o 0 10 1 67.26 78.74 12.53 o 1 10 1 171.29 175.85 20.72 o 2 10 1 0.58 3.68 14.73 o 3 10 1 9.10 7.83 14.27 o 4 10 1 200.85 187.36 21.18 o 5 10 1 5.50 7.37 16.57 o -14 0 2 2.07 -2.30 15.65 o -13 0 2 243.58 256.41 20.26 o -12 0 2 2.13 8.75 11.51 o -11 0 2 883.80 869.14 26.70 o -10 0 2 726.91 677.64 22.10 o -9 0 2 487.23 507.31 17.95 o -8 0 2 1580.69 1349.30 24.40 o -7 0 2 19.83 11.05 7.37 o -6 0 2 478.39 418.46 11.97 o -5 0 2 714.64 678.56 12.89 o -4 0 2 138.17 123.83 6.44 o -3 0 2 3810.02 3957.02 22.10 o -2 0 2 14371.29 15010.70 169.48 o -1 0 2 4520.65 4518.27 16.58 o 0 0 2 47308.82 46241.49 424.39 o 1 0 2 7114.70 6807.30 26.25 o 2 0 2 4085.38 4674.80 25.32 o 3 0 2 18443.58 17894.70 55.72 o 4 0 2 1531.99 1469.46 18.87 o 5 0 2 5271.03 5326.08 38.21 o 6 0 2 4925.30 5151.54 41.43 o 7 0 2 3032.54 2949.06 34.99 o 8 0 2 2598.19 2568.79 35.91 o 9 0 2 12.31 24.40 11.51 o 10 0 2 1397.73 1394.87 31.76 o 11 0 2 44.16 48.80 14.73 o 12 0 2 122.12 121.07 16.57 o 13 0 2 19.61 12.89 15.65 o -14 1 2 132.91 121.99 20.26 o -13 1 2 158.31 168.95 18.87 o -12 1 2 43.69 37.29 14.73 o -11 1 2 3.79 -5.98 11.51 o -10 1 2 41.37 46.96 12.89 o -9 1 2 729.71 638.51 19.80 o -8 1 2 70.97 81.94 10.59 o -7 1 2 121.96 91.15 9.21 o -6 1 2 507.30 455.75 12.43 o -5 1 2 24.81 17.03 5.52 o -4 1 2 1858.95 1973.11 18.87 o -3 1 2 6106.67 6111.86 28.55 o -2 1 2 4234.55 4542.75 21.18 o -1 1 2 165.05 136.26 4.60 o 0 1 2 5565.93 6255.23 25.09 o 1 1 2 1491.59 1634.76 14.27 o 2 1 2 5012.21 5165.63 27.62 o 3 1 2 281.31 381.17 9.67 o 4 1 2 533.01 486.13 11.97 o 5 1 2 276.17 255.95 11.05 o 6 1 2 845.83 816.20 18.41 o 7 1 2 110.92 102.66 11.51 o 8 1 2 5.36 12.43 10.59 o 9 1 2 878.49 876.05 24.86 o 10 1 2 4.73 17.95 13.35 o 11 1 2 135.16 149.15 16.57 o 12 1 2 19.27 3.68 13.81 o 13 1 2 56.99 30.38 16.11 o -14 2 2 142.99 165.73 20.72 o -13 2 2 357.43 318.10 22.56 o -12 2 2 138.71 142.71 16.57 o -11 2 2 36.77 28.54 12.43 o -10 2 2 9.11 9.67 11.51 o -9 2 2 543.66 546.44 19.33 o -8 2 2 80.10 79.64 10.13 o -7 2 2 772.54 841.52 18.41 o -6 2 2 30.15 27.62 7.37 o -5 2 2 2409.07 2216.64 23.94 o -4 2 2 105.78 101.74 6.91 o -3 2 2 3941.88 3751.62 24.86 o -2 2 2 1342.53 1452.90 14.73 o -1 2 2 1446.31 1639.81 14.73 o 0 2 2 1006.62 970.75 25.55 o 1 2 2 7713.78 7902.13 35.91 o 2 2 2 45651.29 46095.31 435.82 o 3 2 2 16659.69 17661.21 61.24 o 4 2 2 1640.40 1815.65 22.56 o 5 2 2 3029.54 3112.51 31.76 o 6 2 2 445.24 403.73 13.81 o 7 2 2 766.65 766.48 20.72 o 8 2 2 1244.49 1276.10 27.16 o 9 2 2 67.18 60.31 13.81 o 10 2 2 354.50 362.75 19.33 o 11 2 2 11.21 14.27 12.43 o 12 2 2 156.40 185.98 18.41 o 13 2 2 148.74 168.49 21.18 o -13 3 2 9.82 9.21 14.27 o -12 3 2 976.66 863.62 30.38 o -11 3 2 1162.26 1118.65 30.84 o -10 3 2 28.71 45.11 11.97 o -9 3 2 868.22 876.97 23.02 o -8 3 2 112.59 96.67 11.05 o -7 3 2 266.02 249.97 12.43 o -6 3 2 2921.46 2618.07 29.92 o -5 3 2 69.24 89.77 8.29 o -4 3 2 11694.12 10947.66 51.57 o -3 3 2 27.34 39.13 5.52 o -2 3 2 226.90 204.40 7.83 o -1 3 2 1051.63 1070.79 14.27 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