#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220899.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_2220899_Fobs loop_ _publ_author_name 'Fan, Ying' 'Cui, Yong-Tao' 'Qian, Hui-Fen' 'Liu, Jian-Lan' 'Huang, Wei' _publ_section_title ; Tetrakis(2,2'-bipyridyl)dichloridodi-\m~3~-hydroxido-di-\m~2~-hydroxido-tetracopper(II) dinitrate hexahydrate ; _journal_coeditor_code RZ2280 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m131 _journal_page_last m132 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.909 _cell_angle_beta 77.263 _cell_angle_gamma 72.512 _cell_length_a 9.3886 _cell_length_b 10.6224 _cell_length_c 12.9499 _exptl_crystal_F_000 636.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file rz2280Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 281127D_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 274.48 _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 11178.76 11578.14 97.01 o 2 0 0 65.23 105.72 9.12 o 3 0 0 823.80 776.08 22.80 o 4 0 0 387.86 324.61 18.24 o 5 0 0 1340.29 1374.30 38.97 o 6 0 0 1475.55 1496.19 45.19 o 7 0 0 604.54 534.38 31.92 o 8 0 0 1.75 0.00 10.36 o 9 0 0 2.23 12.02 13.27 o 10 0 0 53.46 29.43 17.00 o -10 1 0 14.91 21.56 16.58 o -9 1 0 45.36 76.28 18.66 o -8 1 0 216.55 217.65 25.70 o -7 1 0 814.61 724.26 36.07 o -6 1 0 820.18 948.12 37.31 o -5 1 0 1492.17 1732.08 43.94 o -4 1 0 370.29 354.46 19.48 o -3 1 0 2821.97 2648.69 41.46 o -2 1 0 9811.82 11023.44 72.55 o -1 1 0 12786.19 14419.61 97.01 o 1 1 0 8940.65 8970.50 101.36 o 2 1 0 1.06 80.43 8.71 o 3 1 0 12.33 11.19 5.80 o 4 1 0 85.25 87.47 10.78 o 5 1 0 106.42 118.98 14.10 o 6 1 0 52.33 34.41 11.61 o 7 1 0 32.55 43.53 13.68 o 8 1 0 40.41 27.36 13.68 o 9 1 0 221.34 231.33 26.95 o 10 1 0 346.98 369.38 34.41 o -9 2 0 123.82 131.00 22.80 o -8 2 0 156.11 167.49 22.80 o -7 2 0 434.37 455.20 30.26 o -6 2 0 262.39 254.13 22.39 o -5 2 0 71.04 59.70 12.02 o -4 2 0 0.28 4.15 6.63 o -3 2 0 850.34 966.36 26.95 o -2 2 0 567.92 477.17 17.00 o -1 2 0 8604.56 9135.07 61.36 o 0 2 0 1147.33 1306.73 20.31 o 1 2 0 395.40 515.84 10.40 o 2 2 0 785.51 1039.92 17.29 o 3 2 0 464.21 428.77 13.61 o 4 2 0 1022.89 911.23 29.43 o 5 2 0 16.53 0.00 6.63 o 6 2 0 5.74 3.73 8.71 o 7 2 0 45.81 48.92 14.10 o 8 2 0 326.27 325.85 28.61 o 9 2 0 188.81 160.02 23.63 o 10 2 0 766.90 740.42 45.60 o -9 3 0 340.44 385.97 34.82 o -8 3 0 383.60 366.48 31.09 o -7 3 0 306.03 284.81 26.12 o -6 3 0 154.77 161.27 20.31 o -5 3 0 544.97 499.97 26.53 o -4 3 0 2.34 4.15 7.05 o -3 3 0 3637.45 3322.79 51.41 o -2 3 0 3109.75 3607.18 47.26 o -1 3 0 1600.62 1647.51 29.02 o 0 3 0 6433.23 6709.00 56.38 o 1 3 0 104.70 139.58 5.19 o 2 3 0 6686.57 7149.11 47.92 o 3 3 0 132.23 136.85 9.82 o 4 3 0 641.37 578.74 29.02 o 5 3 0 142.34 143.44 16.58 o 6 3 0 554.43 530.24 29.02 o 7 3 0 2.13 0.00 9.54 o 8 3 0 792.48 826.24 41.87 o 9 3 0 369.68 361.51 32.34 o 10 3 0 597.98 676.17 44.36 o -8 4 0 347.75 300.15 29.85 o -7 4 0 45.75 24.05 13.68 o -6 4 0 6.37 1.24 9.95 o -5 4 0 15.64 1.66 9.54 o -4 4 0 221.19 232.57 19.48 o -3 4 0 3171.31 3067.83 52.65 o -2 4 0 5312.05 5618.68 64.67 o -1 4 0 267.88 323.78 16.17 o 0 4 0 482.11 355.65 20.73 o 1 4 0 4162.99 4237.92 127.67 o 2 4 0 504.37 500.46 15.08 o 3 4 0 27.18 16.44 5.42 o 4 4 0 542.10 580.69 19.32 o 5 4 0 10.59 0.95 6.18 o 6 4 0 2.04 0.00 8.71 o 7 4 0 692.24 737.94 37.73 o 8 4 0 578.06 617.30 37.73 o 9 4 0 657.44 611.91 39.80 o 10 4 0 407.75 405.45 36.48 o -8 5 0 18.17 35.24 17.00 o -7 5 0 118.08 138.05 20.73 o -6 5 0 10.67 12.02 11.61 o -5 5 0 37.43 43.94 13.27 o -4 5 0 503.08 541.02 28.61 o -3 5 0 2689.87 2693.88 52.65 o -2 5 0 662.74 812.97 28.19 o -1 5 0 114.46 140.54 14.10 o 0 5 0 215.15 261.89 9.99 o 1 5 0 1168.03 1238.68 25.59 o 2 5 0 10316.51 10437.46 116.29 o 3 5 0 117.88 143.29 11.85 o 4 5 0 1.89 17.77 6.72 o 5 5 0 7.94 11.51 7.31 o 6 5 0 29.06 31.79 9.52 o 7 5 0 1064.78 1085.35 46.02 o 8 5 0 1115.25 1073.74 48.92 o 9 5 0 451.51 436.96 35.65 o 10 5 0 61.14 58.87 19.90 o -6 6 0 21.97 10.36 12.44 o -5 6 0 94.16 60.94 14.51 o -4 6 0 10.91 11.19 11.19 o -2 6 0 255.57 287.71 20.31 o -1 6 0 142.18 186.97 17.41 o 0 6 0 966.13 1104.42 18.47 o 1 6 0 3102.63 2868.23 31.32 o 2 6 0 3250.57 3377.47 26.41 o 3 6 0 148.66 223.50 14.22 o 4 6 0 153.17 150.49 13.10 o 5 6 0 45.23 22.39 8.56 o 6 6 0 260.87 294.36 19.48 o 7 6 0 379.81 392.09 22.81 o 8 6 0 1161.20 1053.84 49.33 o 9 6 0 274.45 289.79 31.92 o 10 6 0 6.91 13.68 16.17 o -5 7 0 26.74 25.29 13.68 o -4 7 0 16.54 4.56 10.78 o -2 7 0 91.40 100.29 10.54 o -1 7 0 1044.46 1047.53 24.58 o 0 7 0 2103.32 2396.55 34.47 o 1 7 0 2725.44 2832.86 29.45 o 2 7 0 1395.01 1336.29 51.41 o 3 7 0 20.34 7.29 11.82 o 4 7 0 47.77 48.97 9.82 o 5 7 0 103.31 82.55 12.01 o 6 7 0 171.48 241.01 18.89 o 7 7 0 1008.73 1027.30 34.44 o 8 7 0 621.97 598.23 40.21 o 9 7 0 5.01 12.44 15.34 o 10 7 0 1.31 0.41 15.75 o -5 8 0 130.31 153.81 23.22 o -4 8 0 13.72 11.61 12.02 o -3 8 0 61.98 69.23 15.75 o -2 8 0 310.55 309.78 17.30 o -1 8 0 2228.38 2188.61 31.57 o 0 8 0 2157.51 2497.55 92.03 o 1 8 0 2043.25 1981.82 38.02 o 2 8 0 953.71 858.91 26.79 o 3 8 0 16.79 12.20 8.35 o 4 8 0 80.69 93.15 12.46 o 5 8 0 479.90 456.06 23.29 o 6 8 0 8.79 4.21 9.23 o 7 8 0 362.96 323.66 22.86 o 8 8 0 282.85 260.05 25.91 o 9 8 0 9.88 13.27 16.17 o 10 8 0 75.27 56.80 21.56 o -4 9 0 74.57 87.06 18.66 o -3 9 0 28.36 58.45 15.75 o -2 9 0 527.33 474.68 33.99 o -1 9 0 890.73 992.48 44.77 o 0 9 0 1025.90 1134.20 54.93 o 1 9 0 831.96 688.55 25.72 o 2 9 0 41.99 35.12 10.11 o 3 9 0 16.04 0.00 10.16 o 4 9 0 350.74 271.13 19.93 o 5 9 0 201.91 168.15 16.47 o 6 9 0 50.67 31.51 11.43 o 7 9 0 49.36 41.15 13.15 o 8 9 0 27.07 28.17 12.86 o 9 9 0 105.88 108.20 24.87 o -3 10 0 17.77 16.58 16.17 o -2 10 0 583.90 553.04 38.56 o -1 10 0 289.84 322.95 31.09 o 0 10 0 7.23 17.41 15.34 o 1 10 0 197.31 184.48 24.05 o 2 10 0 0.07 0.00 13.27 o 3 10 0 22.05 10.57 9.67 o 4 10 0 1.11 0.00 8.79 o 5 10 0 19.14 3.74 10.11 o 6 10 0 23.80 10.38 10.62 o 7 10 0 4.76 0.52 17.20 o 8 10 0 41.33 56.74 15.08 o -2 11 0 116.55 137.22 25.29 o -1 11 0 372.39 402.13 35.65 o 0 11 0 53.35 35.65 17.83 o 1 11 0 0.53 0.00 14.10 o 2 11 0 21.79 30.26 16.58 o 3 11 0 113.88 126.03 23.22 o 4 11 0 1.29 0.00 14.51 o 5 11 0 91.65 69.49 14.80 o 6 11 0 39.21 30.53 13.32 o 7 11 0 14.13 6.70 11.63 o 0 12 0 1.91 0.00 15.75 o 1 12 0 1.06 0.00 15.34 o 2 12 0 10.05 0.00 15.34 o 3 12 0 16.07 0.41 15.75 o 4 12 0 57.59 18.24 17.41 o 5 12 0 93.28 89.13 24.05 o 6 12 0 0.38 8.29 18.66 o -5 -12 1 0.83 3.13 11.58 o -4 -12 1 3.18 0.00 15.34 o -3 -12 1 11.03 22.80 18.66 o -2 -12 1 225.95 181.58 27.36 o -1 -12 1 221.23 213.09 28.61 o 0 -12 1 19.11 46.85 19.90 o -7 -11 1 37.39 28.72 13.63 o -6 -11 1 18.31 6.12 12.16 o -5 -11 1 0.09 6.79 11.09 o -4 -11 1 48.81 23.46 11.71 o -3 -11 1 421.57 425.20 25.36 o -2 -11 1 381.50 445.66 35.65 o -1 -11 1 87.71 82.09 20.31 o 0 -11 1 5.79 5.80 14.92 o 1 -11 1 28.00 26.53 17.41 o 2 -11 1 17.88 38.56 18.66 o -8 -10 1 7.41 5.42 12.14 o -7 -10 1 148.96 99.92 16.56 o -6 -10 1 7.91 11.56 11.13 o -5 -10 1 116.02 102.80 15.39 o -4 -10 1 1.06 0.00 9.37 o -3 -10 1 411.83 407.03 23.74 o -2 -10 1 820.03 799.07 35.65 o -1 -10 1 1.64 6.78 9.52 o 0 -10 1 36.67 55.13 12.16 o 1 -10 1 77.93 92.03 19.90 o 2 -10 1 465.03 389.28 33.17 o 3 -10 1 120.71 122.71 22.80 o -9 -9 1 370.90 368.14 38.14 o -8 -9 1 31.33 29.57 12.75 o -7 -9 1 106.91 70.16 14.51 o -6 -9 1 0.36 8.11 10.08 o -5 -9 1 3.88 15.61 10.38 o -4 -9 1 62.34 76.37 13.18 o -3 -9 1 621.54 781.07 28.58 o -2 -9 1 935.41 780.68 28.14 o -1 -9 1 1.54 4.79 8.64 o 0 -9 1 587.98 519.04 23.60 o 1 -9 1 837.43 810.55 42.70 o 2 -9 1 447.38 453.14 22.87 o 3 -9 1 260.57 241.28 26.95 o 4 -9 1 0.14 4.56 12.02 o 5 -9 1 1.35 0.00 11.19 o -9 -8 1 287.02 291.86 33.99 o -8 -8 1 38.17 36.07 17.83 o -7 -8 1 115.39 113.92 15.97 o -6 -8 1 42.28 48.28 12.22 o -5 -8 1 49.13 30.64 10.62 o -4 -8 1 894.98 940.54 30.19 o -3 -8 1 929.13 999.47 29.90 o -2 -8 1 63.37 42.49 9.97 o -1 -8 1 993.62 926.36 27.85 o 0 -8 1 2186.71 2046.56 39.13 o 1 -8 1 1497.00 1666.79 27.66 o 2 -8 1 330.08 350.76 20.07 o 3 -8 1 34.43 26.95 14.10 o 4 -8 1 24.11 24.87 14.10 o -10 -7 1 71.92 86.65 24.05 o -9 -7 1 35.68 25.70 17.00 o -8 -7 1 8.23 0.00 13.27 o -7 -7 1 153.46 132.34 16.09 o -6 -7 1 11.79 17.47 9.85 o -5 -7 1 1440.32 1387.41 35.75 o -4 -7 1 214.43 239.43 23.22 o -3 -7 1 44.23 42.45 9.20 o -2 -7 1 0.49 0.66 8.71 o -1 -7 1 3687.50 3895.39 49.54 o 0 -7 1 3968.46 4241.09 37.56 o 1 -7 1 736.00 826.50 24.48 o 2 -7 1 467.68 456.03 28.19 o 3 -7 1 217.80 246.67 23.63 o 4 -7 1 14.48 6.63 10.78 o 5 -7 1 37.43 13.68 13.27 o 6 -7 1 273.70 281.49 28.61 o -10 -6 1 18.24 0.00 14.92 o -9 -6 1 0.82 2.49 14.10 o -8 -6 1 100.44 87.89 19.90 o -7 -6 1 345.96 313.00 29.85 o -6 -6 1 43.94 41.66 12.02 o -5 -6 1 231.50 190.53 16.22 o -4 -6 1 236.85 286.33 17.00 o -3 -6 1 5.78 2.23 6.14 o -2 -6 1 182.04 249.57 14.51 o -1 -6 1 1385.57 1301.21 25.44 o 0 -6 1 4890.67 4848.99 50.13 o 1 -6 1 509.15 502.15 18.32 o 2 -6 1 253.67 295.59 22.39 o 3 -6 1 1.85 3.73 9.95 o 4 -6 1 476.45 543.09 31.09 o 5 -6 1 77.79 87.47 17.00 o 6 -6 1 11.24 9.95 12.85 o 7 -6 1 43.39 62.60 18.24 o -10 -5 1 14.96 10.78 16.17 o -9 -5 1 134.74 123.54 22.39 o -8 -5 1 366.60 411.67 33.17 o -7 -5 1 1008.35 1073.32 46.85 o -6 -5 1 145.27 150.90 19.90 o -5 -5 1 1067.98 1125.42 54.72 o -4 -5 1 38.92 52.77 8.64 o -3 -5 1 408.61 380.92 16.56 o -2 -5 1 2321.39 2574.89 35.76 o -1 -5 1 462.46 307.26 9.79 o 0 -5 1 420.41 355.66 14.30 o 1 -5 1 484.56 577.08 24.87 o 2 -5 1 17.67 37.73 10.36 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1 555.32 526.92 34.41 o 9 0 1 28.42 37.31 16.17 o 10 0 1 21.77 31.92 17.41 o -9 1 1 18.51 30.26 14.92 o -8 1 1 24.16 33.58 14.51 o -7 1 1 47.57 50.58 14.10 o -6 1 1 864.70 861.89 35.65 o -5 1 1 2529.08 2540.08 52.65 o -4 1 1 4094.43 4231.53 60.11 o -3 1 1 2463.50 2630.04 41.04 o -2 1 1 2890.92 2604.75 33.58 o -1 1 1 5978.04 6180.84 43.53 o 0 1 1 3786.97 5526.65 41.87 o 1 1 1 209.17 262.60 15.79 o 2 1 1 31.49 11.93 2.50 o 3 1 1 799.38 560.91 19.48 o 4 1 1 1584.88 1398.35 33.99 o 5 1 1 201.26 187.39 17.00 o 6 1 1 107.36 83.33 14.10 o 7 1 1 1594.37 1504.06 49.33 o 8 1 1 553.89 572.94 35.24 o 9 1 1 101.66 120.64 21.14 o 10 1 1 35.21 31.09 16.58 o -9 2 1 14.67 5.80 13.27 o -8 2 1 29.05 24.46 14.10 o -7 2 1 8.75 4.56 10.78 o -6 2 1 48.88 57.63 13.27 o -5 2 1 1832.33 1892.52 46.85 o -4 2 1 462.87 448.57 21.56 o -3 2 1 114.36 67.16 9.12 o -2 2 1 1464.98 1581.59 27.78 o -1 2 1 49.79 55.97 6.63 o 0 2 1 10594.51 12089.92 116.29 o 1 2 1 5537.60 5989.54 111.31 o 2 2 1 716.78 782.89 16.67 o 3 2 1 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