#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/39/2013911.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_2013911_Fobs loop_ _publ_author_name 'Yang, E.' 'Zhang, Jian' 'Wen, Yi-Hang' 'Chen, Yu-Biao' 'Kang, Yao' 'Li, Zhao-Ji' 'Yao, Yuan-Gen' _publ_section_title ; Poly[[diaquatris(\m~6~-benzene-1,2,4,5-tetracarboxylato)tris(\m~2~-4,4'-bipyridine)hexacopper(II)] dihydrate] ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m280 _journal_page_last m282 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.305 _cell_angle_beta 90.461 _cell_angle_gamma 112.655 _cell_length_a 10.2545 _cell_length_b 10.8207 _cell_length_c 13.7264 _exptl_crystal_F_000 838.00 _reflns_d_resolution_high 0.8386 _[local]_cod_data_source_file av1177Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.83 _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 31389.29 31456.95 790.27 o 2 0 0 231.65 295.49 20.05 o 3 0 0 4029.96 4010.58 114.00 o 4 0 0 10519.23 11303.28 212.46 o 5 0 0 4875.92 5841.53 120.33 o 6 0 0 21.94 8.97 41.98 o 7 0 0 2741.27 2903.44 82.32 o 8 0 0 828.41 811.07 49.99 o 9 0 0 36.05 72.88 97.30 o 10 0 0 789.69 824.76 94.49 o 11 0 0 69.71 -55.87 70.38 o -11 1 0 455.88 522.48 101.44 o -10 1 0 521.29 554.91 59.54 o -9 1 0 2.26 100.14 87.35 o -8 1 0 2.67 -20.22 101.63 o -7 1 0 88.40 70.28 27.73 o -6 1 0 755.16 693.67 55.32 o -5 1 0 514.51 483.62 41.75 o -4 1 0 2470.30 2521.72 83.65 o -3 1 0 1676.89 1582.73 55.48 o -2 1 0 800.42 797.29 31.06 o -1 1 0 295.74 286.23 15.37 o 0 1 0 39.89 35.08 4.88 o 1 1 0 1377.82 1410.68 56.96 o 2 1 0 3163.41 3183.03 62.86 o 3 1 0 3238.13 3228.90 70.34 o 4 1 0 3409.98 3363.39 109.36 o 5 1 0 982.10 781.42 31.89 o 6 1 0 6783.06 7042.47 144.00 o 7 1 0 1838.19 1814.61 60.12 o 8 1 0 33.14 -5.54 36.67 o 9 1 0 3155.22 3370.20 139.83 o 10 1 0 626.86 540.19 86.92 o -11 2 0 193.45 148.56 124.61 o -10 2 0 5602.40 6411.49 155.47 o -9 2 0 227.93 169.38 40.99 o -8 2 0 2242.79 2364.65 104.17 o -7 2 0 4496.22 4612.25 154.03 o -6 2 0 366.13 294.56 45.88 o -5 2 0 3752.96 3605.38 116.73 o -4 2 0 1024.37 862.37 43.93 o -3 2 0 2284.69 2120.42 68.98 o -2 2 0 744.93 787.70 19.13 o -1 2 0 12.11 11.84 10.77 o 0 2 0 106.49 104.74 14.59 o 1 2 0 313.13 219.97 49.78 o 2 2 0 4928.75 5165.87 324.13 o 3 2 0 204.44 186.79 14.79 o 4 2 0 126.37 144.82 17.35 o 5 2 0 750.04 691.71 56.30 o 6 2 0 31.26 41.66 87.16 o 7 2 0 23.60 -40.03 40.03 o 8 2 0 338.66 448.43 66.79 o 9 2 0 229.65 294.79 68.04 o 10 2 0 83.21 83.80 65.54 o -12 3 0 9.05 -87.16 87.16 o -11 3 0 100.74 160.70 86.42 o -10 3 0 46.50 206.07 69.06 o -9 3 0 30.93 -42.21 42.21 o -8 3 0 1334.00 1489.95 86.38 o -7 3 0 2489.50 2923.64 113.14 o -6 3 0 606.49 697.96 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519.59 67.42 o 8 4 0 1089.99 998.92 92.07 o 9 4 0 785.72 551.04 86.85 o -12 5 0 295.34 381.48 102.37 o -11 5 0 922.21 912.38 94.65 o -10 5 0 11.70 2.11 53.29 o -9 5 0 2823.22 3429.58 146.69 o -8 5 0 4358.65 4564.42 166.28 o -7 5 0 1.65 115.79 57.58 o -6 5 0 4033.76 4510.97 152.08 o -5 5 0 811.44 618.69 55.17 o -4 5 0 52.08 41.79 16.64 o -3 5 0 1.85 -0.74 13.42 o -2 5 0 72.22 123.42 25.88 o -1 5 0 1195.25 1199.12 40.87 o 0 5 0 328.69 342.09 34.76 o 1 5 0 3320.79 3555.36 116.34 o 2 5 0 130.79 121.96 35.03 o 3 5 0 16.14 27.47 39.48 o 4 5 0 2.95 -29.26 29.26 o 5 5 0 1.79 56.10 45.80 o 6 5 0 263.43 176.97 57.51 o 7 5 0 58.89 25.75 66.64 o 8 5 0 68.05 46.74 77.72 o -12 6 0 0.59 -63.44 63.44 o -11 6 0 647.11 618.45 87.16 o -10 6 0 11.18 -14.59 60.63 o -9 6 0 968.19 1038.24 90.59 o -8 6 0 62.39 -45.88 45.88 o -7 6 0 581.85 565.00 76.47 o -6 6 0 9714.80 9488.79 273.41 o -5 6 0 12228.50 13692.90 263.65 o -4 6 0 263.69 236.97 23.18 o -3 6 0 10891.07 10806.70 169.49 o -2 6 0 13867.98 12986.56 199.82 o -1 6 0 7533.73 7377.70 169.08 o 0 6 0 4162.00 4203.57 110.01 o 1 6 0 14454.66 15394.59 411.91 o 2 6 0 2119.49 1943.92 83.80 o 3 6 0 839.74 859.33 61.88 o 4 6 0 1.37 -32.15 33.01 o 5 6 0 519.60 619.15 76.94 o 6 6 0 1113.60 1023.03 86.46 o 7 6 0 432.06 723.17 92.39 o -12 7 0 24.22 99.25 81.77 o -11 7 0 27.54 -18.18 65.54 o -10 7 0 10.85 -51.81 51.81 o -9 7 0 11.91 -28.09 56.96 o -8 7 0 1.62 -39.33 39.33 o -7 7 0 81.83 125.55 55.71 o -6 7 0 2073.64 2087.23 69.22 o -5 7 0 70.82 90.07 27.24 o -4 7 0 19.21 -18.24 18.24 o -3 7 0 9.89 62.40 20.78 o -2 7 0 262.05 218.79 23.15 o -1 7 0 0.13 8.04 20.00 o 0 7 0 2716.87 2825.46 207.20 o 1 7 0 2894.13 2659.91 104.95 o 2 7 0 100.83 72.96 51.42 o 3 7 0 938.12 898.26 72.10 o 4 7 0 2305.88 2446.19 112.44 o 5 7 0 92.96 116.34 53.84 o 6 7 0 726.26 666.99 83.02 o -11 8 0 14.07 9.52 74.75 o -10 8 0 920.35 971.84 103.31 o -9 8 0 3161.38 3258.77 153.40 o -8 8 0 25.28 -50.48 50.48 o -7 8 0 454.21 432.12 72.10 o -6 8 0 702.81 718.00 54.21 o -5 8 0 98.06 65.86 29.81 o -4 8 0 9.01 -10.24 56.71 o -3 8 0 282.73 308.85 39.21 o -2 8 0 1.49 11.81 48.10 o -1 8 0 869.65 817.87 44.65 o 0 8 0 408.71 409.24 41.94 o 1 8 0 102.06 109.02 39.42 o 2 8 0 274.82 263.97 63.98 o 3 8 0 102.28 103.93 63.36 o 4 8 0 6.09 -48.53 54.00 o 5 8 0 127.36 185.86 77.01 o -11 9 0 30.75 12.56 67.73 o -10 9 0 144.04 137.49 83.18 o -9 9 0 4.60 78.57 71.63 o -8 9 0 131.00 69.29 63.83 o -7 9 0 1742.65 1961.02 125.51 o -6 9 0 1211.56 1125.13 75.92 o -5 9 0 176.78 129.34 39.09 o -4 9 0 5459.25 5848.52 108.67 o -3 9 0 7496.89 7672.36 164.86 o -2 9 0 11.92 21.36 52.51 o -1 9 0 34.37 41.29 51.89 o 0 9 0 276.58 282.99 46.12 o 1 9 0 118.32 159.11 45.86 o 2 9 0 7.14 -2.03 60.94 o 3 9 0 25.12 79.74 68.27 o 4 9 0 7.70 -11.86 65.86 o -10 10 0 73.55 9.36 75.92 o -9 10 0 18.34 -10.22 57.04 o -8 10 0 141.17 232.45 71.24 o -7 10 0 444.37 365.77 105.03 o -6 10 0 77.30 38.20 55.01 o -5 10 0 44.13 108.85 48.61 o -4 10 0 188.57 115.48 58.37 o -3 10 0 355.47 322.73 65.86 o -2 10 0 273.70 407.23 73.42 o -1 10 0 836.89 808.22 77.56 o 0 10 0 1195.21 1306.05 192.07 o 1 10 0 4.57 -54.49 106.16 o 2 10 0 709.19 709.16 88.25 o 3 10 0 1377.94 1342.99 84.10 o -9 11 0 159.69 289.41 79.67 o -8 11 0 754.12 769.75 102.61 o -7 11 0 148.15 83.88 75.38 o -6 11 0 38.96 101.98 64.06 o -5 11 0 78.01 9.52 60.16 o -4 11 0 173.93 207.48 67.18 o -3 11 0 257.51 320.70 82.48 o -2 11 0 49.03 149.27 71.32 o -1 11 0 248.40 359.94 78.73 o 0 11 0 71.02 60.63 60.78 o 1 11 0 1.51 -61.72 61.72 o -8 12 0 2087.19 2299.34 128.59 o -7 12 0 1640.24 1786.46 120.55 o -6 12 0 679.50 634.14 99.88 o -5 12 0 4175.62 4545.54 175.80 o -4 12 0 3318.06 3419.12 153.17 o -3 12 0 257.70 292.61 80.76 o -2 12 0 888.85 940.08 103.86 o -1 12 0 485.84 641.16 108.93 o 1 -12 1 2.10 3.04 72.64 o 2 -12 1 493.37 669.64 110.41 o 3 -12 1 36.23 101.83 78.11 o 4 -12 1 72.61 130.31 70.07 o 5 -12 1 116.52 95.19 70.77 o 6 -12 1 14.03 22.55 78.73 o 7 -12 1 158.67 -2.11 71.79 o 8 -12 1 155.09 84.43 84.27 o -1 -11 1 226.79 219.81 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162.33 175.88 20.71 o -3 -2 1 1664.43 1614.81 40.42 o -2 -2 1 4634.56 4555.20 99.02 o -1 -2 1 722.33 647.98 59.22 o 0 -2 1 48.81 33.55 9.38 o 1 -2 1 172.76 187.44 8.72 o 2 -2 1 409.97 366.36 16.58 o 3 -2 1 1516.32 1732.62 62.89 o 4 -2 1 2102.81 2418.64 85.60 o 5 -2 1 1627.05 1679.72 69.21 o 6 -2 1 1807.99 1775.30 79.12 o 7 -2 1 54.61 43.62 37.14 o 8 -2 1 13.25 25.86 47.13 o 9 -2 1 10.40 1.26 50.02 o 10 -2 1 132.52 20.03 39.60 o 11 -2 1 2.90 40.24 109.94 o -10 -1 1 126.13 188.20 72.02 o -9 -1 1 1.10 -37.77 51.19 o -8 -1 1 220.43 163.86 54.07 o -7 -1 1 861.88 823.17 44.03 o -6 -1 1 2037.78 2238.53 67.10 o -5 -1 1 67.99 114.99 38.58 o -4 -1 1 1098.89 1031.06 35.26 o -3 -1 1 13432.15 13781.73 253.12 o -2 -1 1 1883.68 2066.03 43.80 o -1 -1 1 265.02 323.48 10.76 o 0 -1 1 22333.45 23253.47 380.84 o 1 -1 1 40721.57 40527.34 720.94 o 2 -1 1 16975.34 14412.84 369.23 o 3 -1 1 25242.51 24694.71 631.17 o 4 -1 1 15573.37 15748.22 411.60 o 5 -1 1 3155.09 3556.14 113.38 o 6 -1 1 130.81 64.01 20.86 o 7 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