#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/06/2220688.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_2220688_Fobs loop_ _publ_author_name 'Xiao, Xin' 'Rao, Zai-Ying' 'Zhang, Yun-Qiang' 'Xue, Sai-Feng' 'Tao, Zhu' _publ_section_title ; (4,4'-Di-tert-butyl-2,2'-bipyridine-\k^2^N,N')bis(nitrato-\k^2^O,O')copper(II) ; _journal_coeditor_code AT2708 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m202 _journal_volume 65 _journal_year 2009 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8265 _cell_length_b 13.2467 _cell_length_c 16.1384 _exptl_crystal_F_000 976.00 _reflns_d_resolution_high 0.8405 _[local]_cod_data_source_file at2708Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu in P 21 21 21' _shelx_refln_list_code 4 _shelx_F_calc_maximum 215.88 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 7412.68 7710.04 165.57 o 4 0 0 3712.43 3414.46 78.20 o 6 0 0 2131.48 2174.06 55.15 o 8 0 0 311.92 454.32 26.53 o 10 0 0 25.50 46.21 14.61 o 1 1 0 9359.60 10042.83 165.47 o 2 1 0 1557.02 1715.04 27.92 o 3 1 0 11670.64 11677.18 177.20 o 4 1 0 2121.30 2463.75 41.20 o 5 1 0 3980.68 3551.38 58.55 o 6 1 0 275.77 251.82 9.24 o 7 1 0 174.35 181.77 9.91 o 8 1 0 0.21 -3.46 5.44 o 9 1 0 966.23 919.68 29.82 o 10 1 0 3.23 0.42 7.51 o 11 1 0 197.92 165.73 15.09 o 0 2 0 12552.93 10598.40 394.39 o 1 2 0 6742.81 7126.44 132.86 o 2 2 0 5103.97 5216.59 88.45 o 3 2 0 1944.55 1813.12 30.55 o 4 2 0 999.77 819.95 18.95 o 5 2 0 2157.98 2154.04 42.13 o 6 2 0 2382.64 2428.72 47.88 o 7 2 0 6.30 6.41 4.83 o 8 2 0 715.96 902.29 24.91 o 9 2 0 336.57 319.75 17.33 o 10 2 0 515.52 655.41 25.93 o 11 2 0 80.32 87.40 12.68 o 1 3 0 1235.32 1209.59 22.66 o 2 3 0 184.17 184.75 6.89 o 3 3 0 7786.80 7779.22 131.49 o 4 3 0 99.04 102.10 6.29 o 5 3 0 1975.97 1938.73 38.92 o 6 3 0 213.96 180.40 9.54 o 7 3 0 1230.40 1244.84 29.74 o 8 3 0 850.60 913.47 25.35 o 9 3 0 1403.97 1376.70 34.50 o 10 3 0 10.53 22.43 9.01 o 11 3 0 342.88 322.67 19.70 o 0 4 0 4391.19 4389.96 211.37 o 1 4 0 119.99 106.49 4.87 o 2 4 0 10.49 25.20 2.77 o 3 4 0 166.68 232.22 8.71 o 4 4 0 13570.55 13895.93 232.64 o 5 4 0 2105.48 2265.94 44.73 o 6 4 0 1324.79 1257.33 29.25 o 7 4 0 296.65 285.22 14.34 o 8 4 0 27.82 10.97 6.18 o 9 4 0 29.16 22.33 7.70 o 10 4 0 4.85 11.02 8.58 o 11 4 0 750.63 713.81 28.97 o 1 5 0 4416.38 4316.62 75.06 o 2 5 0 3557.16 3757.51 82.61 o 3 5 0 8999.54 9346.47 143.93 o 4 5 0 1404.36 1424.38 30.24 o 5 5 0 2.18 -3.58 3.85 o 6 5 0 950.74 845.97 22.64 o 7 5 0 892.40 900.62 24.95 o 8 5 0 277.50 307.59 14.63 o 9 5 0 1264.39 1141.27 31.46 o 10 5 0 55.58 93.13 11.84 o 11 5 0 216.70 162.22 21.37 o 0 6 0 142.01 137.01 10.69 o 1 6 0 3634.52 4003.56 70.89 o 2 6 0 388.17 379.24 11.30 o 3 6 0 803.86 828.31 17.45 o 4 6 0 2727.53 2621.03 50.49 o 5 6 0 1336.48 1483.86 32.80 o 6 6 0 1871.98 1853.36 40.24 o 7 6 0 36.46 47.88 7.73 o 8 6 0 63.85 26.96 7.51 o 9 6 0 1.42 1.26 7.36 o 10 6 0 32.66 47.57 9.96 o 1 7 0 900.48 925.70 21.21 o 2 7 0 7213.05 7327.94 126.42 o 3 7 0 646.43 563.67 18.08 o 4 7 0 3501.17 3571.06 66.68 o 5 7 0 287.14 281.16 12.38 o 6 7 0 230.59 157.35 10.43 o 7 7 0 788.98 741.80 22.92 o 8 7 0 331.45 394.05 17.08 o 9 7 0 1863.61 1793.24 43.73 o 10 7 0 211.68 294.66 17.15 o 0 8 0 165.98 151.74 12.96 o 1 8 0 2268.65 2142.93 42.28 o 2 8 0 5.86 2.95 4.04 o 3 8 0 71.70 84.56 7.22 o 4 8 0 3833.70 3696.43 69.45 o 5 8 0 142.92 138.69 9.48 o 6 8 0 108.28 114.30 9.77 o 7 8 0 219.11 239.83 13.61 o 8 8 0 365.49 398.76 20.70 o 9 8 0 0.06 -3.40 7.98 o 10 8 0 217.13 246.41 18.16 o 1 9 0 104.54 102.80 7.62 o 2 9 0 3589.47 3618.06 76.03 o 3 9 0 15.43 5.92 5.21 o 4 9 0 1010.08 935.14 24.45 o 5 9 0 2280.81 2281.71 48.00 o 6 9 0 11.38 24.57 8.20 o 7 9 0 452.55 427.28 18.21 o 8 9 0 340.20 406.65 18.69 o 9 9 0 51.99 53.71 10.87 o 0 10 0 807.45 772.43 34.10 o 1 10 0 4837.78 4793.86 87.72 o 2 10 0 14.20 5.94 3.58 o 3 10 0 716.17 658.41 22.17 o 4 10 0 157.28 152.50 10.15 o 5 10 0 811.23 818.80 23.97 o 6 10 0 299.45 298.91 15.08 o 7 10 0 656.33 705.55 23.88 o 8 10 0 1.20 -1.23 7.78 o 9 10 0 10.59 15.53 12.26 o 1 11 0 56.88 50.64 13.29 o 2 11 0 4351.65 4272.30 90.21 o 3 11 0 353.85 341.09 16.77 o 4 11 0 40.13 37.14 7.66 o 5 11 0 171.34 170.55 12.07 o 6 11 0 356.46 306.11 15.62 o 7 11 0 1.53 0.09 9.01 o 8 11 0 167.87 211.79 17.42 o 0 12 0 440.34 413.05 25.78 o 1 12 0 328.98 372.62 21.52 o 2 12 0 219.13 234.79 19.57 o 3 12 0 14.41 -1.41 7.02 o 4 12 0 135.86 139.07 12.74 o 5 12 0 1758.82 1700.15 46.19 o 6 12 0 2.81 -0.87 8.81 o 7 12 0 1089.66 1167.71 38.39 o 1 13 0 38.02 29.74 10.51 o 2 13 0 688.06 763.75 31.47 o 3 13 0 26.57 24.36 11.03 o 4 13 0 576.47 528.10 27.01 o 5 13 0 49.93 41.67 12.62 o 6 13 0 18.01 11.83 11.73 o 2 14 0 28.81 -3.53 17.25 o 3 14 0 0.92 -1.10 12.21 o 4 14 0 43.24 27.75 15.23 o 5 14 0 866.97 1000.85 50.60 o 2 15 0 1043.17 1008.47 70.83 o 3 15 0 11.06 25.58 20.78 o 1 0 1 7530.28 8313.05 137.17 o 2 0 1 2604.47 2860.28 44.99 o 3 0 1 154.79 122.25 4.82 o 4 0 1 2905.84 3309.82 53.86 o 5 0 1 6405.57 5969.76 94.52 o 6 0 1 54.77 84.61 5.81 o 7 0 1 1694.72 1955.35 36.87 o 8 0 1 358.21 321.97 15.85 o 9 0 1 0.96 0.95 6.81 o 10 0 1 28.79 17.78 8.43 o 11 0 1 589.35 707.69 28.32 o -11 1 1 45.23 42.95 10.50 o -10 1 1 324.72 297.78 17.17 o -9 1 1 298.40 294.14 16.62 o -8 1 1 2607.40 2544.41 51.50 o -7 1 1 1.98 6.77 4.73 o -6 1 1 481.49 469.09 11.65 o -5 1 1 735.73 742.13 16.58 o -4 1 1 4495.02 4296.63 63.29 o -3 1 1 50.70 50.50 4.26 o -2 1 1 3166.74 3271.50 48.13 o -1 1 1 935.46 1038.98 15.97 o 0 1 1 1098.05 1184.10 21.54 o 1 1 1 999.81 1076.81 24.31 o 2 1 1 3310.03 3405.41 57.17 o 3 1 1 44.25 39.82 3.62 o 4 1 1 4499.56 4290.33 75.33 o 5 1 1 795.73 787.07 18.90 o 6 1 1 492.38 471.63 14.73 o 7 1 1 5.75 -1.73 4.45 o 8 1 1 2512.84 2435.49 51.06 o 9 1 1 318.77 303.90 16.75 o 10 1 1 192.97 179.64 14.80 o 11 1 1 49.17 58.53 11.46 o -11 2 1 287.39 412.14 21.31 o -10 2 1 569.40 549.92 23.84 o -9 2 1 188.17 175.06 14.99 o -8 2 1 1704.16 1637.08 37.06 o -7 2 1 845.36 962.00 25.11 o -6 2 1 85.15 79.94 5.70 o -5 2 1 9444.10 9621.66 134.64 o -4 2 1 4457.99 4892.76 71.78 o -3 2 1 1640.62 1596.11 25.11 o -2 2 1 8789.72 9375.37 131.39 o -1 2 1 29669.23 30320.72 506.26 o 0 2 1 35.58 31.75 2.10 o 1 2 1 29595.86 31309.96 560.49 o 2 2 1 8721.89 9217.48 154.68 o 3 2 1 1632.98 1598.54 30.51 o 4 2 1 4565.43 4937.73 85.73 o 5 2 1 9045.34 9066.09 159.60 o 6 2 1 80.01 84.05 6.88 o 7 2 1 922.38 1020.65 25.35 o 8 2 1 1679.40 1588.01 36.84 o 9 2 1 203.10 206.50 14.19 o 10 2 1 605.15 593.48 24.52 o 11 2 1 267.27 370.44 21.19 o -11 3 1 48.19 39.89 12.07 o -10 3 1 621.01 544.60 32.66 o -9 3 1 166.97 205.36 12.62 o -8 3 1 2890.90 2811.03 59.29 o -7 3 1 420.02 380.10 14.46 o -6 3 1 238.85 303.22 11.95 o -5 3 1 1658.15 1815.00 37.95 o -4 3 1 11475.22 11654.54 181.99 o -3 3 1 222.73 224.39 10.62 o -2 3 1 8389.96 8821.28 130.32 o -1 3 1 3876.96 4060.86 78.77 o 0 3 1 6642.49 7031.02 116.96 o 1 3 1 3817.99 4073.04 76.80 o 2 3 1 9222.15 9844.47 154.24 o 3 3 1 265.21 240.42 8.18 o 4 3 1 12025.61 12194.35 199.69 o 5 3 1 1772.27 1954.14 38.13 o 6 3 1 214.43 247.26 11.09 o 7 3 1 403.50 341.06 14.13 o 8 3 1 3138.95 3116.50 60.18 o 9 3 1 155.69 176.66 14.00 o 10 3 1 547.51 460.75 21.86 o 11 3 1 59.59 65.55 12.12 o -11 4 1 283.23 369.39 20.97 o -10 4 1 192.34 157.76 14.20 o -9 4 1 207.97 172.72 12.20 o -8 4 1 216.05 186.70 11.52 o -7 4 1 922.58 979.35 26.59 o -6 4 1 1795.39 1746.16 36.42 o -5 4 1 3538.06 3252.03 63.19 o -4 4 1 3877.48 4164.31 73.42 o -3 4 1 48.46 48.84 4.08 o -2 4 1 2283.06 2388.87 43.78 o -1 4 1 3648.22 3699.75 65.01 o 0 4 1 2968.73 2929.83 63.21 o 1 4 1 3932.55 3956.70 74.27 o 2 4 1 2365.33 2501.05 40.24 o 3 4 1 39.32 25.29 3.82 o 4 4 1 3730.92 4001.81 72.90 o 5 4 1 3898.55 3558.00 63.51 o 6 4 1 1599.39 1566.62 35.38 o 7 4 1 1067.71 1139.96 27.47 o 8 4 1 215.96 180.66 11.29 o 9 4 1 183.06 147.01 11.24 o 10 4 1 171.43 139.52 13.66 o 11 4 1 236.88 306.52 19.40 o -11 5 1 29.94 17.35 18.36 o -10 5 1 1123.27 1158.52 32.86 o -9 5 1 115.36 163.97 12.54 o -8 5 1 1637.41 1608.30 37.91 o -7 5 1 964.41 866.32 24.39 o -6 5 1 244.10 271.93 12.39 o -5 5 1 71.42 62.17 6.51 o -4 5 1 4348.21 4350.23 79.54 o -3 5 1 2989.25 3040.61 45.61 o -2 5 1 2793.67 2778.77 57.48 o -1 5 1 921.56 981.45 19.33 o 0 5 1 8.12 5.40 1.98 o 1 5 1 795.49 822.00 19.11 o 2 5 1 2922.90 2869.00 40.25 o 3 5 1 2871.81 2938.48 54.61 o 4 5 1 4486.51 4511.80 79.33 o 5 5 1 42.86 37.27 5.68 o 6 5 1 223.13 242.61 12.42 o 7 5 1 1038.19 911.61 24.65 o 8 5 1 1598.07 1553.85 37.35 o 9 5 1 172.17 209.64 13.19 o 10 5 1 1151.71 1090.21 31.97 o 11 5 1 22.03 51.71 27.95 o -10 6 1 97.78 76.03 10.98 o -9 6 1 241.87 236.21 14.62 o -8 6 1 95.37 93.86 9.89 o -7 6 1 620.52 661.68 20.85 o -6 6 1 203.57 177.35 10.59 o -5 6 1 1675.68 1549.43 34.90 o -4 6 1 1057.81 1036.64 24.33 o -3 6 1 2178.46 2311.36 36.40 o -2 6 1 834.27 898.46 19.78 o -1 6 1 1106.46 1067.78 24.51 o 0 6 1 296.54 507.14 15.18 o 1 6 1 1400.40 1355.46 23.96 o 2 6 1 824.24 867.24 17.92 o 3 6 1 2145.35 2269.81 43.75 o 4 6 1 1013.21 990.26 23.56 o 5 6 1 1801.14 1670.67 35.00 o 6 6 1 179.02 170.91 10.33 o 7 6 1 554.78 590.81 19.84 o 8 6 1 87.92 111.79 10.23 o 9 6 1 249.97 233.40 14.18 o 10 6 1 108.98 112.64 12.03 o -10 7 1 506.15 474.69 22.05 o -9 7 1 347.83 406.27 18.96 o -8 7 1 408.59 414.16 18.08 o -7 7 1 1571.49 1560.19 36.79 o -6 7 1 327.44 322.45 14.20 o -5 7 1 675.30 689.96 20.13 o -4 7 1 676.31 702.69 20.58 o -3 7 1 5728.56 5629.10 88.50 o -2 7 1 1334.38 1223.60 31.30 o -1 7 1 341.94 324.15 10.60 o 0 7 1 1910.93 2224.14 42.54 o 1 7 1 277.35 245.67 8.86 o 2 7 1 1270.06 1179.09 25.85 o 3 7 1 5426.63 5364.23 96.70 o 4 7 1 657.57 676.48 18.69 o 5 7 1 639.84 696.83 19.78 o 6 7 1 332.32 335.32 14.32 o 7 7 1 1492.01 1457.12 35.72 o 8 7 1 435.94 418.57 17.91 o 9 7 1 315.32 385.25 18.42 o 10 7 1 486.40 436.37 20.51 o -10 8 1 351.97 367.75 24.15 o -9 8 1 76.46 77.77 11.17 o -8 8 1 5.40 2.89 7.36 o -7 8 1 981.39 989.07 27.75 o -6 8 1 1422.66 1369.56 32.68 o -5 8 1 1253.55 1221.08 29.23 o -4 8 1 647.21 637.87 18.94 o -3 8 1 0.65 -0.73 5.19 o -2 8 1 1619.72 1618.86 30.49 o -1 8 1 1852.48 1847.33 37.51 o 0 8 1 1813.19 1679.65 31.56 o 1 8 1 1863.92 1887.94 34.36 o 2 8 1 1607.00 1605.51 33.54 o 3 8 1 0.85 -0.76 4.17 o 4 8 1 619.00 611.09 18.14 o 5 8 1 1178.54 1116.47 28.05 o 6 8 1 1271.76 1252.45 31.69 o 7 8 1 872.01 935.59 27.03 o 8 8 1 12.61 9.46 7.12 o 9 8 1 78.64 84.48 11.07 o 10 8 1 300.32 295.72 17.39 o -9 9 1 369.44 435.94 20.32 o -8 9 1 241.32 219.14 14.40 o -7 9 1 385.98 365.26 16.78 o -6 9 1 205.76 182.04 12.06 o -5 9 1 722.50 725.46 22.44 o -4 9 1 418.19 425.75 16.03 o -3 9 1 3729.22 3560.94 90.49 o -2 9 1 894.90 921.80 23.11 o -1 9 1 3199.64 3277.45 55.47 o 0 9 1 279.99 239.14 9.74 o 1 9 1 3162.51 3186.06 55.34 o 2 9 1 943.99 938.43 26.28 o 3 9 1 3832.16 3767.29 69.07 o 4 9 1 486.45 470.72 15.87 o 5 9 1 831.15 827.33 22.68 o 6 9 1 221.58 203.14 16.48 o 7 9 1 342.34 324.25 16.05 o 8 9 1 283.99 268.05 15.36 o 9 9 1 326.14 426.56 20.05 o -9 10 1 38.20 5.48 11.66 o -8 10 1 74.88 64.10 10.37 o -7 10 1 78.39 70.55 10.22 o -6 10 1 953.15 1011.28 31.57 o -5 10 1 953.53 917.63 26.40 o -4 10 1 508.58 527.92 17.68 o -3 10 1 396.04 324.29 19.03 o -2 10 1 736.69 712.19 20.49 o -1 10 1 952.22 957.49 22.08 o 0 10 1 4490.23 4498.18 75.34 o 1 10 1 963.48 955.33 22.00 o 2 10 1 741.48 765.72 23.72 o 3 10 1 430.24 408.98 13.34 o 4 10 1 363.91 382.42 15.56 o 5 10 1 1031.83 973.26 26.09 o 6 10 1 933.18 932.47 27.01 o 7 10 1 105.75 109.95 16.78 o 8 10 1 90.56 93.77 12.92 o 9 10 1 39.90 31.86 13.47 o -8 11 1 64.41 59.51 10.77 o -7 11 1 376.02 362.10 18.00 o -6 11 1 231.73 221.71 19.38 o -5 11 1 817.13 835.29 25.55 o -4 11 1 29.41 25.67 8.27 o -3 11 1 669.77 677.39 34.96 o -2 11 1 136.64 137.96 11.36 o -1 11 1 1774.33 1818.85 44.62 o 0 11 1 24.38 22.40 6.50 o 1 11 1 1789.12 1814.57 39.55 o 2 11 1 103.22 108.52 10.56 o 3 11 1 585.11 598.97 17.47 o 4 11 1 41.39 37.11 8.97 o 5 11 1 873.45 894.34 29.10 o 6 11 1 241.23 236.97 16.12 o 7 11 1 355.99 385.16 20.95 o 8 11 1 86.90 92.55 14.43 o -7 12 1 18.54 11.69 10.05 o -6 12 1 1558.93 1538.36 48.48 o -5 12 1 164.19 175.25 12.71 o -4 12 1 144.80 141.39 11.38 o -3 12 1 109.73 101.13 13.06 o -2 12 1 857.98 810.41 26.67 o -1 12 1 15.29 25.27 7.85 o 0 12 1 3254.75 3117.88 69.50 o 1 12 1 7.80 4.61 7.42 o 2 12 1 816.47 809.55 26.59 o 3 12 1 127.86 135.47 11.87 o 4 12 1 170.69 166.46 15.68 o 5 12 1 161.64 166.67 19.55 o 6 12 1 1605.98 1544.76 51.12 o 7 12 1 13.00 3.68 14.73 o -6 13 1 108.18 107.32 13.92 o -5 13 1 11.10 21.87 9.80 o -4 13 1 20.06 19.09 8.98 o -3 13 1 1484.80 1509.08 48.68 o -2 13 1 75.67 74.44 12.87 o -1 13 1 415.81 410.98 28.45 o 0 13 1 0.90 -3.08 15.44 o 1 13 1 464.32 471.07 29.40 o 2 13 1 79.87 78.91 15.88 o 3 13 1 1466.25 1467.07 58.85 o 4 13 1 21.10 35.41 14.88 o 5 13 1 1.17 14.12 13.42 o 6 13 1 114.66 105.28 19.67 o -5 14 1 129.23 135.37 18.11 o -4 14 1 293.84 287.46 21.79 o -3 14 1 22.68 25.77 11.64 o -2 14 1 164.42 167.28 21.19 o -1 14 1 77.48 97.46 25.73 o 0 14 1 759.38 759.97 55.84 o 1 14 1 71.26 85.51 23.56 o 2 14 1 204.28 229.03 22.89 o 3 14 1 17.90 31.43 20.94 o 4 14 1 281.71 217.22 35.92 o 5 14 1 132.71 133.53 31.18 o -3 15 1 864.39 941.67 38.78 o 2 15 1 40.89 86.41 25.98 o 3 15 1 868.66 884.27 68.46 o 0 0 2 23339.52 24781.64 526.60 o 1 0 2 4339.40 4630.18 112.55 o 2 0 2 5476.56 6003.08 100.59 o 3 0 2 729.62 647.97 13.31 o 4 0 2 1119.27 1048.74 20.15 o 5 0 2 1190.36 993.83 20.35 o 6 0 2 3813.38 3763.89 62.93 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