#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/42/2014295.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_2014295_Fobs loop_ _publ_author_name 'Zhang, Xiang-Dong' 'Sun, Jin-Yu' 'Zhao, Zhen' 'Ma, Yong-Chao' 'Zhu, Miao-Li' _publ_section_title ; [{Cu(phen)~2~}(\m-malato){Cu(phen)(NO~3~)}](NO~3~)·4H~2~O: malate acting as a tetradentate and dibridging ligand in a dinuclear copper complex ; _journal_coeditor_code AV1267 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m4 _journal_page_last m6 _journal_volume 62 _journal_year 2006 _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 97.655 _cell_angle_gamma 90.000 _cell_length_a 12.4482 _cell_length_b 14.8785 _cell_length_c 22.4835 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file av1267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZZ01-14 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 348.38 _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 2 0 0 61997.24 67013.91 723.08 o 3 0 0 13390.04 13355.75 171.78 o 4 0 0 5137.19 6441.50 137.71 o 5 0 0 28219.53 26961.35 313.27 o 6 0 0 110.53 62.94 32.18 o 7 0 0 71.63 0.95 29.34 o 8 0 0 3311.85 3228.32 145.28 o 9 0 0 314.02 382.36 68.14 o 10 0 0 860.68 912.85 99.85 o 11 0 0 784.82 748.16 98.90 o 12 0 0 843.88 784.60 102.22 o 13 0 0 864.00 803.75 78.63 o 14 0 0 11.39 36.31 39.43 o 2 1 0 2776.66 3937.86 44.18 o 3 1 0 7104.70 7629.55 91.55 o 4 1 0 2306.04 2596.35 63.36 o 5 1 0 1343.59 1092.25 49.17 o 6 1 0 2331.52 2808.30 81.85 o 7 1 0 121.96 102.90 28.27 o 8 1 0 2293.08 2578.34 105.53 o 9 1 0 169.49 182.07 39.15 o 10 1 0 123.92 109.79 55.84 o 11 1 0 116.21 134.72 40.93 o 12 1 0 2404.58 2513.27 117.13 o 13 1 0 0.25 0.00 25.15 o 14 1 0 705.43 885.19 70.09 o 0 2 0 5509.35 6842.59 62.23 o 1 2 0 7873.31 8888.62 70.18 o 2 2 0 168.00 81.46 9.14 o 3 2 0 629.21 694.00 17.34 o 4 2 0 9597.84 8339.41 236.37 o 5 2 0 82.15 60.00 18.70 o 6 2 0 11808.66 12075.54 162.58 o 7 2 0 4417.60 3763.06 152.85 o 8 2 0 2366.98 2126.92 90.39 o 9 2 0 5541.62 5438.51 138.76 o 10 2 0 721.87 582.67 47.06 o 11 2 0 333.94 372.11 43.54 o 12 2 0 8.93 0.00 23.98 o 13 2 0 176.87 157.64 40.26 o 14 2 0 2.14 0.00 48.27 o 1 3 0 605.25 825.64 20.32 o 2 3 0 1589.53 1638.46 28.75 o 3 3 0 16085.28 16701.18 248.62 o 4 3 0 182.40 231.02 12.21 o 5 3 0 10793.00 11111.08 79.03 o 6 3 0 7647.44 7824.85 74.32 o 7 3 0 6308.02 6210.92 101.25 o 8 3 0 10554.54 10311.69 498.76 o 9 3 0 983.16 966.94 52.24 o 10 3 0 1380.31 1303.42 85.07 o 11 3 0 133.61 90.94 30.71 o 12 3 0 493.82 485.22 50.68 o 13 3 0 178.95 154.74 79.03 o 14 3 0 43.38 30.29 68.14 o 0 4 0 13.39 23.78 12.69 o 1 4 0 8791.58 9192.88 77.32 o 2 4 0 10660.64 11863.66 130.12 o 3 4 0 1588.32 1382.54 31.56 o 4 4 0 15.06 21.46 11.01 o 5 4 0 8882.18 9353.29 71.41 o 6 4 0 1799.38 1773.12 37.02 o 7 4 0 1490.91 1632.77 43.71 o 8 4 0 424.70 492.01 33.42 o 9 4 0 1447.08 1477.54 54.79 o 10 4 0 655.88 646.81 43.09 o 11 4 0 1327.60 1365.84 90.64 o 12 4 0 4.62 11.84 38.60 o 13 4 0 384.94 360.41 66.14 o 14 4 0 0.59 0.00 42.50 o 1 5 0 11185.35 10198.17 129.57 o 2 5 0 584.93 508.48 20.92 o 3 5 0 309.90 219.75 16.81 o 4 5 0 5017.61 5350.44 67.18 o 5 5 0 550.39 717.18 35.04 o 6 5 0 5942.97 6606.77 89.49 o 7 5 0 228.00 273.10 25.90 o 8 5 0 634.12 723.97 40.27 o 9 5 0 3044.69 2847.65 86.21 o 10 5 0 0.73 10.07 32.54 o 11 5 0 1210.31 1238.27 90.93 o 12 5 0 1076.60 1056.68 89.79 o 13 5 0 199.49 317.89 64.75 o 14 5 0 702.70 741.27 87.81 o 0 6 0 4408.75 4331.34 98.67 o 1 6 0 86.19 83.38 12.79 o 2 6 0 2068.24 2381.05 42.07 o 3 6 0 3261.71 2906.42 47.38 o 4 6 0 803.04 844.00 30.71 o 5 6 0 2921.66 2926.59 56.67 o 6 6 0 197.09 230.87 23.59 o 7 6 0 322.87 300.81 27.82 o 8 6 0 212.69 257.29 35.96 o 9 6 0 234.68 248.41 38.46 o 10 6 0 656.30 712.94 70.18 o 11 6 0 1151.66 1133.74 106.47 o 12 6 0 261.53 266.40 60.15 o 13 6 0 731.19 774.46 87.30 o 1 7 0 8229.75 8968.45 128.87 o 2 7 0 47.43 42.81 12.55 o 3 7 0 6576.66 6915.79 75.41 o 4 7 0 358.66 320.35 23.29 o 5 7 0 707.79 739.31 33.12 o 6 7 0 620.31 736.92 47.39 o 7 7 0 1062.42 921.39 55.39 o 8 7 0 1420.85 1318.09 66.87 o 9 7 0 390.83 412.20 45.85 o 10 7 0 609.77 626.79 70.22 o 11 7 0 4.55 13.58 36.63 o 12 7 0 563.34 561.58 75.50 o 13 7 0 48.16 54.57 49.51 o 0 8 0 2922.79 3195.82 215.79 o 1 8 0 388.36 316.13 22.82 o 2 8 0 762.34 740.79 30.86 o 3 8 0 4767.46 4398.72 77.11 o 4 8 0 7410.71 7233.06 121.81 o 5 8 0 134.16 82.61 25.61 o 6 8 0 4744.60 5242.13 114.14 o 7 8 0 1483.64 1518.04 68.85 o 8 8 0 53.05 49.71 29.13 o 9 8 0 1108.43 1232.32 70.23 o 10 8 0 103.25 144.17 38.53 o 11 8 0 63.87 83.80 46.48 o 12 8 0 190.69 224.87 60.09 o 13 8 0 75.55 79.61 50.36 o 1 9 0 31.75 35.26 14.90 o 2 9 0 5.67 10.45 13.54 o 3 9 0 307.21 315.38 32.78 o 4 9 0 1367.89 1485.67 62.00 o 5 9 0 2041.16 1547.86 177.22 o 6 9 0 63.74 40.35 25.56 o 7 9 0 22.67 26.87 26.19 o 8 9 0 553.89 507.20 50.16 o 9 9 0 1.34 11.18 28.58 o 10 9 0 67.86 71.79 34.04 o 11 9 0 72.69 104.20 40.36 o 12 9 0 1.47 27.88 44.56 o 1 10 0 2296.06 2492.59 108.72 o 2 10 0 334.58 357.56 36.29 o 3 10 0 752.65 749.61 60.24 o 4 10 0 45.95 58.47 25.35 o 5 10 0 148.89 182.63 33.45 o 6 10 0 19.38 24.77 25.76 o 7 10 0 195.32 186.22 37.63 o 8 10 0 51.90 29.80 29.49 o 9 10 0 3.09 16.71 29.14 o 10 10 0 48.18 17.22 33.35 o 11 10 0 3.36 14.33 34.03 o 12 10 0 0.34 0.00 42.29 o 1 11 0 1081.83 1064.75 68.26 o 2 11 0 915.52 865.73 67.77 o 3 11 0 316.33 239.12 35.17 o 4 11 0 1096.03 1054.71 59.86 o 5 11 0 577.72 650.92 52.76 o 6 11 0 20.74 46.57 29.77 o 7 11 0 220.68 250.24 41.65 o 8 11 0 12.58 0.00 28.13 o 9 11 0 3.28 0.00 29.67 o 10 11 0 49.61 55.65 37.47 o 11 11 0 11.72 8.64 36.74 o 0 12 0 347.20 274.47 67.67 o 1 12 0 2.95 0.38 29.11 o 2 12 0 59.30 65.35 28.12 o 3 12 0 8.15 8.64 24.42 o 4 12 0 0.16 5.66 26.31 o 5 12 0 42.99 30.41 28.70 o 6 12 0 31.62 38.03 28.49 o 7 12 0 85.11 106.84 37.42 o 8 12 0 3.38 28.55 32.66 o 9 12 0 8.96 13.55 33.08 o 10 12 0 34.29 7.24 35.37 o 1 13 0 119.50 135.88 44.07 o 2 13 0 529.16 505.28 63.55 o 3 13 0 134.46 162.56 47.34 o 4 13 0 147.46 138.36 36.04 o 5 13 0 6.86 8.29 28.09 o 6 13 0 145.17 130.27 38.28 o 7 13 0 129.65 96.53 37.94 o 8 13 0 2.20 0.00 31.10 o 9 13 0 1.16 0.00 31.39 o 0 14 0 194.31 273.05 79.03 o 1 14 0 37.68 41.21 38.38 o 2 14 0 172.15 161.30 50.65 o 3 14 0 77.98 80.65 42.46 o 4 14 0 121.89 154.69 50.40 o 5 14 0 22.57 12.07 38.96 o 6 14 0 227.20 262.72 46.61 o 7 14 0 8.87 28.06 34.38 o 8 14 0 0.05 0.00 31.51 o 1 15 0 272.04 168.86 52.19 o 2 15 0 132.70 142.23 52.27 o 3 15 0 0.56 0.00 38.54 o 4 15 0 17.20 0.52 39.99 o 5 15 0 22.27 27.60 42.58 o 6 15 0 0.14 0.00 42.38 o 7 15 0 62.39 14.96 45.42 o 0 16 0 29.74 31.23 64.83 o 1 16 0 32.31 33.57 44.85 o 2 16 0 61.28 46.74 46.45 o 3 16 0 13.66 16.59 44.85 o 4 16 0 180.14 202.77 60.22 o 5 16 0 26.03 44.66 48.25 o 6 16 0 276.22 275.15 65.42 o 1 17 0 28.79 44.90 49.19 o 2 17 0 0.09 0.00 46.83 o 3 17 0 90.88 105.53 73.82 o 4 17 0 22.15 25.28 47.58 o -14 1 1 208.60 214.73 40.20 o -13 1 1 119.82 81.00 30.08 o -12 1 1 10.54 3.37 25.72 o -11 1 1 31.22 0.00 24.71 o -10 1 1 1837.27 1893.05 92.17 o -9 1 1 516.53 361.70 46.64 o -8 1 1 5136.42 5000.54 183.14 o -7 1 1 2177.46 2385.60 83.22 o -6 1 1 748.35 598.45 44.60 o -5 1 1 21276.03 22106.30 201.53 o -4 1 1 21034.46 23134.88 272.10 o -3 1 1 13678.73 14274.10 150.59 o -2 1 1 30613.69 30285.15 247.05 o -1 1 1 7408.43 10211.56 135.58 o 0 1 1 681.46 228.77 32.18 o 1 1 1 23446.07 24943.90 166.28 o 2 1 1 20653.88 22805.79 277.24 o 3 1 1 5102.61 5164.52 84.71 o 4 1 1 2031.07 1750.82 53.13 o 5 1 1 297.19 335.89 43.06 o 6 1 1 153.97 166.80 28.49 o 7 1 1 7534.89 7430.25 140.64 o 8 1 1 1338.52 1329.13 70.23 o 9 1 1 24.09 0.00 25.66 o 10 1 1 1492.57 1311.69 80.36 o 11 1 1 529.16 506.52 61.40 o 12 1 1 84.89 82.03 39.34 o 13 1 1 361.19 390.27 50.93 o 14 1 1 167.52 165.59 42.41 o -14 2 1 14.38 23.62 31.94 o -13 2 1 233.70 237.71 43.51 o -12 2 1 688.55 858.65 62.54 o -11 2 1 2216.86 1966.39 80.94 o -10 2 1 220.10 284.34 37.23 o -9 2 1 1348.04 1080.42 56.71 o -8 2 1 1096.68 955.09 49.37 o -7 2 1 5472.48 5426.28 97.12 o -6 2 1 2243.99 2383.41 61.19 o -5 2 1 187.61 155.10 19.36 o -4 2 1 227.29 248.06 22.47 o -3 2 1 3775.88 3377.53 65.73 o -2 2 1 13.62 57.02 8.83 o -1 2 1 68.46 77.90 7.15 o 0 2 1 7055.81 7071.83 92.55 o 1 2 1 2041.50 2471.18 35.30 o 2 2 1 192.60 145.86 8.76 o 3 2 1 749.17 961.35 21.24 o 4 2 1 66.36 67.69 10.92 o 5 2 1 181.92 151.44 17.51 o 6 2 1 3516.20 3541.03 143.15 o 7 2 1 9.22 26.51 23.21 o 8 2 1 1705.93 1648.46 76.17 o 9 2 1 1672.11 1665.34 83.07 o 10 2 1 223.20 252.23 70.04 o 11 2 1 250.03 233.63 37.33 o 12 2 1 24.33 9.94 25.57 o 13 2 1 27.91 38.50 41.99 o 14 2 1 0.05 51.58 68.14 o -14 3 1 134.50 129.66 67.20 o -13 3 1 38.94 71.93 70.04 o -12 3 1 192.45 174.01 38.48 o -11 3 1 178.48 134.48 33.44 o -10 3 1 884.21 1067.42 72.46 o -9 3 1 140.07 69.42 26.24 o -8 3 1 209.63 190.92 29.22 o -7 3 1 208.32 390.45 32.71 o -6 3 1 780.03 862.73 34.83 o -5 3 1 27.09 9.80 13.73 o -4 3 1 560.52 518.60 17.55 o -3 3 1 90.01 142.39 13.57 o -2 3 1 141.20 79.59 10.60 o -1 3 1 156.69 250.56 14.34 o 0 3 1 51783.81 56708.71 530.47 o 1 3 1 15190.78 15431.16 141.58 o 2 3 1 1138.29 1703.17 27.28 o 3 3 1 2063.21 2373.82 27.07 o 4 3 1 238.73 298.79 15.45 o 5 3 1 2923.72 2485.92 45.99 o 6 3 1 7.66 57.69 18.45 o 7 3 1 401.36 461.73 31.46 o 8 3 1 1495.79 1278.75 49.69 o 9 3 1 192.37 221.34 31.81 o 10 3 1 672.46 609.04 47.91 o 11 3 1 840.41 916.75 57.82 o 12 3 1 42.58 12.78 59.15 o 13 3 1 73.21 0.00 55.84 o 14 3 1 13.63 18.80 42.41 o -14 4 1 262.48 245.13 84.23 o -13 4 1 639.21 586.81 74.73 o -12 4 1 14.43 20.35 51.11 o -11 4 1 808.39 916.26 74.57 o -10 4 1 4.15 0.00 29.84 o -9 4 1 1339.68 1465.60 78.90 o -8 4 1 2.09 0.00 21.42 o -7 4 1 102.82 159.99 24.93 o -6 4 1 8821.54 8558.60 74.59 o -5 4 1 4613.43 4919.74 71.57 o -4 4 1 155.89 219.36 17.69 o -3 4 1 3663.78 3573.84 56.06 o -2 4 1 1944.75 2625.78 40.35 o -1 4 1 1691.74 2037.01 35.24 o 0 4 1 4790.10 6560.93 72.80 o 1 4 1 5264.17 6862.91 104.50 o 2 4 1 238.67 214.31 23.19 o 3 4 1 4981.73 4363.45 50.87 o 4 4 1 66.29 74.14 9.88 o 5 4 1 128.00 100.20 11.15 o 6 4 1 21.93 13.66 9.56 o 7 4 1 233.69 296.23 19.36 o 8 4 1 334.10 472.97 32.71 o 9 4 1 2135.60 2085.76 62.91 o 10 4 1 196.36 210.12 29.89 o 11 4 1 56.94 49.84 37.96 o 12 4 1 1522.68 1569.46 101.86 o 13 4 1 112.60 114.75 51.46 o 14 4 1 442.20 453.05 73.47 o -14 5 1 23.34 47.96 49.07 o -13 5 1 154.58 126.25 53.36 o -12 5 1 587.25 598.48 73.87 o -11 5 1 409.56 397.87 60.62 o -10 5 1 333.27 324.07 53.85 o -9 5 1 257.66 179.46 33.44 o -8 5 1 3.80 7.36 16.56 o -7 5 1 1228.35 1252.51 46.59 o -6 5 1 3486.01 3658.48 69.06 o -5 5 1 66.12 47.30 14.73 o -4 5 1 895.33 761.84 30.33 o -3 5 1 1499.56 1675.83 41.15 o -2 5 1 8598.69 8526.50 99.18 o -1 5 1 88.79 25.32 9.85 o 0 5 1 5938.18 5261.15 56.46 o 1 5 1 63.29 151.53 12.52 o 2 5 1 7931.50 7583.21 120.62 o 3 5 1 3919.91 4093.44 73.69 o 4 5 1 215.57 413.57 22.35 o 5 5 1 37.71 66.20 10.81 o 6 5 1 1757.61 1607.89 34.90 o 7 5 1 675.88 734.42 37.16 o 8 5 1 1395.01 1509.57 53.57 o 9 5 1 9.59 0.00 27.72 o 10 5 1 84.07 92.17 40.49 o 11 5 1 331.19 416.27 60.44 o 12 5 1 24.91 45.57 41.89 o 13 5 1 563.55 648.87 78.97 o -13 6 1 18.06 24.90 44.33 o -12 6 1 558.23 659.31 77.07 o -11 6 1 242.41 302.51 59.03 o -10 6 1 1092.43 1149.61 122.33 o -9 6 1 431.03 459.33 46.61 o -8 6 1 268.90 293.17 37.63 o -7 6 1 5157.12 4954.38 86.52 o -6 6 1 670.90 751.73 36.76 o -5 6 1 88.07 43.16 15.55 o -4 6 1 469.05 564.88 28.38 o -3 6 1 4457.80 4537.99 62.38 o -2 6 1 425.06 469.01 23.19 o -1 6 1 1959.14 1990.38 42.55 o 0 6 1 170.49 165.56 15.39 o 1 6 1 11052.88 11484.84 197.26 o 2 6 1 434.99 535.09 25.89 o 3 6 1 3514.13 3495.11 73.73 o 4 6 1 4859.93 4820.03 89.82 o 5 6 1 2163.11 2234.84 48.63 o 6 6 1 11602.87 11280.94 114.81 o 7 6 1 131.64 192.89 30.43 o 8 6 1 3515.26 3518.70 97.38 o 9 6 1 283.16 309.09 41.03 o 10 6 1 2.21 21.47 32.90 o 11 6 1 69.05 88.33 43.53 o 12 6 1 0.34 0.00 37.40 o 13 6 1 21.61 43.23 46.89 o -13 7 1 59.41 43.76 47.97 o -12 7 1 83.51 79.09 48.73 o -11 7 1 1369.92 1485.45 102.00 o -10 7 1 87.33 78.89 33.81 o -9 7 1 384.48 433.42 46.45 o -8 7 1 4104.03 4224.78 111.21 o -7 7 1 42.06 74.82 26.29 o -6 7 1 5105.22 4962.75 270.13 o -5 7 1 3501.02 3665.59 66.56 o -4 7 1 3.25 4.59 12.25 o -3 7 1 1615.89 1338.89 38.12 o -2 7 1 1083.78 1055.58 33.84 o -1 7 1 2.33 1.34 10.90 o 0 7 1 991.61 1093.10 33.63 o 1 7 1 230.16 225.64 25.86 o 2 7 1 3658.75 3812.60 54.74 o 3 7 1 352.31 296.28 28.93 o 4 7 1 2159.16 1776.90 38.51 o 5 7 1 12913.25 13624.04 164.87 o 6 7 1 3.90 17.57 20.98 o 7 7 1 6161.29 6125.89 123.69 o 8 7 1 591.19 672.99 50.99 o 9 7 1 489.85 510.08 49.07 o 10 7 1 354.36 324.36 56.65 o 11 7 1 1.07 38.59 39.94 o 12 7 1 2.14 0.00 38.62 o 13 7 1 8.06 0.00 39.99 o -13 8 1 35.73 27.05 46.69 o -12 8 1 2.13 6.98 41.79 o -11 8 1 7.80 0.58 37.17 o -10 8 1 321.21 356.22 48.25 o -9 8 1 492.71 391.81 47.18 o -8 8 1 3.12 18.88 26.98 o -7 8 1 1001.11 1047.33 70.18 o -6 8 1 14.01 20.71 22.94 o -5 8 1 1144.20 969.45 52.89 o -4 8 1 101.91 91.29 17.34 o -3 8 1 26.46 21.20 13.43 o -2 8 1 52.63 43.70 14.32 o -1 8 1 4059.65 3916.39 63.81 o 0 8 1 6.73 13.92 12.86 o 1 8 1 1161.75 1086.86 46.75 o 2 8 1 59.39 64.28 13.44 o 3 8 1 1983.94 1939.60 63.97 o 4 8 1 421.75 400.11 35.61 o 5 8 1 292.76 237.99 32.09 o 6 8 1 3591.55 3721.01 97.47 o 7 8 1 543.76 647.76 49.84 o 8 8 1 493.07 425.37 44.95 o 9 8 1 0.41 18.30 28.38 o 10 8 1 329.58 339.44 47.10 o 11 8 1 178.54 149.01 52.08 o 12 8 1 25.23 48.64 48.03 o 13 8 1 12.68 0.00 42.22 o 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