#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:52:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181112 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/92/2219241.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_2219241_Fobs loop_ _publ_author_name 'Wang, Suwen' 'Li, Zhongfang' 'Wang, Xutao' 'Yu, Xianjin' _publ_section_title ; catena-Poly[[(2-{1-[2-(2-aminoethylamino)ethylimino]ethyl}-5-methoxyphenolato-\k^4^N,N',N'',O)copper(II)]-\m-nitrato-\k^2^O:O'] ; _journal_coeditor_code BI2290 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1193 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 69.151 _cell_angle_beta 89.730 _cell_angle_gamma 89.948 _cell_length_a 7.2012 _cell_length_b 10.0951 _cell_length_c 11.5813 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bi2290Isup2.hkl _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 212.26 _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 2 0 0 45054.16 49748.87 768.00 o 3 0 0 1498.07 1566.20 27.14 o 4 0 0 4833.83 4807.64 67.95 o 5 0 0 644.04 781.14 15.21 o 7 0 0 102.93 144.99 11.02 o -8 1 0 138.00 169.66 20.27 o -7 1 0 74.79 81.41 14.63 o -6 1 0 423.28 482.31 12.07 o -5 1 0 699.05 689.53 13.88 o -4 1 0 860.62 907.39 18.19 o -3 1 0 3264.35 3408.65 55.40 o -2 1 0 462.34 565.34 11.01 o -1 1 0 3141.77 3345.16 52.25 o 0 1 0 1703.24 1845.74 51.01 o 2 1 0 328.12 371.22 7.92 o 7 1 0 11.44 17.53 6.80 o 8 1 0 7.13 21.21 8.27 o -8 2 0 1.19 7.09 12.43 o -4 2 0 124.68 120.11 8.25 o -2 2 0 1206.38 1307.89 19.51 o 0 2 0 4858.82 5262.21 134.47 o 1 2 0 231.66 233.66 5.11 o 2 2 0 1740.95 1738.88 30.27 o 3 2 0 1736.29 1576.92 28.81 o 4 2 0 200.62 215.52 5.23 o 5 2 0 277.84 216.16 9.63 o 6 2 0 150.62 199.00 13.16 o 7 2 0 32.85 17.16 7.16 o 8 2 0 35.45 43.80 10.44 o -8 3 0 54.30 46.19 10.13 o -7 3 0 38.45 28.67 6.64 o -6 3 0 216.51 229.32 10.11 o -4 3 0 240.36 214.05 6.62 o -2 3 0 545.84 516.09 13.94 o -1 3 0 140.08 130.96 9.08 o 0 3 0 806.95 739.03 14.06 o 1 3 0 157.64 141.98 4.36 o 3 3 0 1577.13 1346.05 25.74 o 5 3 0 372.89 338.93 12.12 o 7 3 0 49.76 50.52 8.40 o -8 4 0 23.39 10.15 18.12 o -7 4 0 0.33 5.19 6.34 o -6 4 0 147.97 117.33 9.10 o -2 4 0 607.08 517.68 14.96 o 0 4 0 1885.97 1942.10 33.26 o 1 4 0 1395.10 1148.68 21.24 o 2 4 0 350.74 438.75 9.08 o 3 4 0 2391.34 2066.25 37.71 o 4 4 0 47.73 74.18 6.72 o 5 4 0 669.18 625.33 17.53 o 7 4 0 90.20 88.94 9.87 o -7 5 0 17.85 18.11 7.87 o -6 5 0 25.11 22.44 6.53 o -5 5 0 188.45 200.94 13.73 o -4 5 0 78.51 104.79 9.73 o -2 5 0 462.47 452.63 14.83 o 0 5 0 1634.02 1673.15 29.90 o 2 5 0 426.32 483.82 10.86 o 4 5 0 74.76 97.52 8.15 o 6 5 0 7.78 1.06 6.49 o 7 5 0 21.56 31.87 10.22 o -7 6 0 21.69 11.76 9.23 o -5 6 0 188.06 145.64 11.93 o -2 6 0 282.83 282.10 12.96 o -1 6 0 430.09 338.64 13.30 o 0 6 0 1031.72 964.36 20.05 o 1 6 0 160.58 224.88 13.00 o 2 6 0 559.76 453.66 12.30 o 4 6 0 231.81 195.52 12.80 o 6 6 0 102.51 110.56 12.83 o 7 6 0 0.47 -4.97 10.96 o -6 7 0 40.34 40.45 9.77 o -5 7 0 72.53 74.30 10.39 o -4 7 0 52.08 32.37 8.13 o -3 7 0 373.93 378.89 16.34 o -2 7 0 44.81 48.17 11.08 o -1 7 0 458.23 440.17 16.60 o 0 7 0 6.09 10.28 7.12 o 1 7 0 507.52 466.53 14.70 o 2 7 0 1.42 10.87 7.07 o 3 7 0 370.54 355.96 16.32 o 4 7 0 0.89 6.95 7.60 o 5 7 0 110.17 101.57 12.43 o 6 7 0 8.75 9.14 9.76 o -6 8 0 13.30 4.34 8.86 o -5 8 0 1.06 9.06 8.55 o -4 8 0 20.93 8.28 8.10 o -3 8 0 25.01 38.52 13.30 o -2 8 0 38.20 45.16 8.84 o -1 8 0 32.29 48.59 8.85 o 0 8 0 21.59 38.60 8.84 o 1 8 0 83.80 79.30 9.87 o 2 8 0 0.20 4.07 7.56 o 3 8 0 126.30 109.68 11.94 o 4 8 0 0.93 0.66 8.21 o 5 8 0 40.09 37.89 11.14 o -4 9 0 88.75 67.39 11.18 o -2 9 0 247.04 261.19 14.81 o -1 9 0 14.47 14.29 12.53 o 0 9 0 347.79 408.95 17.34 o 1 9 0 104.85 70.93 15.77 o 2 9 0 157.28 190.68 21.21 o 3 9 0 169.77 133.79 13.48 o 4 9 0 43.45 37.56 11.01 o 5 9 0 85.20 60.70 12.63 o -3 10 0 136.24 118.49 13.22 o -2 10 0 177.18 210.43 20.29 o -1 10 0 117.53 118.98 13.14 o 0 10 0 310.29 359.34 26.66 o 1 10 0 32.01 47.87 15.57 o 2 10 0 209.91 209.20 23.66 o -1 11 0 55.43 36.86 11.09 o 0 11 0 75.84 90.70 18.52 o 1 11 0 26.16 39.68 15.97 o -3 -10 1 88.70 76.87 18.52 o -2 -10 1 118.21 119.10 19.32 o -1 -10 1 61.15 85.86 17.87 o 0 -10 1 196.37 227.27 22.31 o 1 -10 1 11.14 25.89 9.85 o 2 -10 1 155.10 155.43 13.98 o -4 -9 1 4.27 16.28 11.71 o -2 -9 1 11.33 18.17 13.03 o -1 -9 1 351.20 311.62 24.31 o 0 -9 1 46.70 44.69 9.22 o 1 -9 1 278.36 273.64 15.05 o 2 -9 1 100.38 100.06 16.70 o 3 -9 1 125.62 126.90 12.56 o 4 -9 1 72.21 67.04 10.92 o -5 -8 1 26.17 12.13 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41.51 60.08 12.50 o -7 -5 1 23.61 29.87 8.50 o -6 -5 1 16.33 21.69 7.10 o -5 -5 1 119.14 105.76 9.04 o -4 -5 1 11.36 22.77 6.24 o -3 -5 1 411.76 373.61 12.04 o -2 -5 1 20.80 29.04 3.87 o -1 -5 1 324.50 355.54 8.61 o 0 -5 1 58.93 36.19 4.22 o 1 -5 1 359.56 355.44 13.00 o 2 -5 1 111.75 97.36 8.06 o 4 -5 1 72.50 63.75 16.32 o 6 -5 1 80.30 88.30 8.59 o 7 -5 1 11.42 28.55 7.51 o -7 -4 1 14.07 8.45 7.19 o -5 -4 1 47.87 42.82 7.82 o -3 -4 1 208.75 204.98 6.48 o -1 -4 1 31.49 38.31 3.27 o 0 -4 1 65.57 70.92 3.63 o 1 -4 1 107.88 89.77 6.72 o 2 -4 1 319.07 274.05 10.60 o 3 -4 1 186.49 192.10 11.13 o 4 -4 1 227.85 170.26 8.26 o 6 -4 1 179.84 163.66 9.91 o 7 -4 1 17.91 15.80 6.82 o -8 -3 1 61.59 83.87 10.54 o -7 -3 1 63.45 39.39 8.15 o -6 -3 1 195.43 248.79 11.36 o -5 -3 1 207.38 203.40 9.88 o -4 -3 1 134.31 146.40 7.62 o -3 -3 1 965.65 1113.96 20.71 o -2 -3 1 437.46 404.38 9.25 o -1 -3 1 1070.91 1122.80 20.29 o 0 -3 1 1199.56 1171.16 17.88 o 1 -3 1 1043.63 1054.90 23.84 o 2 -3 1 320.64 271.13 9.77 o 3 -3 1 1119.13 1047.80 20.49 o 4 -3 1 23.04 31.86 4.81 o 5 -3 1 121.13 113.61 7.79 o 7 -3 1 4.77 10.34 6.09 o -8 -2 1 31.70 22.81 9.06 o -7 -2 1 1.90 -2.07 6.35 o -6 -2 1 148.56 167.30 10.46 o -1 -2 1 1508.93 1418.71 54.21 o 0 -2 1 826.80 696.15 12.84 o 1 -2 1 1349.26 1494.90 30.95 o 3 -2 1 1074.63 938.31 15.42 o 4 -2 1 63.13 54.87 4.75 o 5 -2 1 125.50 134.96 9.28 o 6 -2 1 18.17 25.92 8.66 o 7 -2 1 6.61 12.13 10.88 o 8 -2 1 1.65 6.19 11.98 o -8 -1 1 1.14 -1.16 7.26 o -7 -1 1 33.51 39.41 7.70 o -6 -1 1 54.05 68.07 7.73 o -5 -1 1 334.51 355.77 8.81 o -3 -1 1 807.70 795.25 12.99 o 0 -1 1 5435.95 5605.62 106.01 o 1 -1 1 527.73 494.61 9.61 o 6 -1 1 71.27 55.25 6.75 o 7 -1 1 2.49 10.88 10.73 o -7 0 1 112.98 131.92 10.20 o -5 0 1 801.10 838.51 22.08 o -3 0 1 2592.21 2839.47 46.68 o 1 0 1 432.13 538.49 9.51 o 6 0 1 858.55 707.76 18.45 o 8 0 1 86.26 77.32 15.52 o -8 1 1 107.17 164.72 19.47 o -7 1 1 168.74 126.65 9.65 o -5 1 1 1476.23 1346.79 26.03 o -3 1 1 7431.35 8530.27 134.05 o -2 1 1 1405.67 1464.72 24.83 o 0 1 1 71.62 60.90 3.59 o 1 1 1 8309.41 9054.58 173.57 o 3 1 1 5980.82 6920.92 95.43 o 4 1 1 704.64 710.25 13.19 o 5 1 1 1091.66 1064.04 22.86 o 7 1 1 140.24 116.67 17.42 o -8 2 1 25.26 35.39 13.78 o -7 2 1 0.51 2.30 10.53 o -6 2 1 172.02 201.35 9.42 o -5 2 1 35.37 41.87 7.49 o -4 2 1 337.53 301.77 8.91 o -2 2 1 1650.93 1392.13 20.62 o -1 2 1 292.84 324.56 8.61 o 0 2 1 1458.46 1612.85 26.54 o 1 2 1 178.88 228.09 7.81 o 3 2 1 840.69 735.04 15.67 o 5 2 1 249.79 204.46 10.10 o 7 2 1 25.10 29.78 8.90 o 8 2 1 3.64 23.25 14.28 o -8 3 1 33.58 22.87 13.40 o -7 3 1 32.07 41.71 6.87 o -6 3 1 168.52 159.84 8.87 o -5 3 1 66.92 96.31 8.51 o -4 3 1 236.81 229.61 6.87 o -2 3 1 1296.16 1350.32 23.62 o 0 3 1 3958.62 4230.13 67.45 o 1 3 1 806.20 783.12 14.48 o 2 3 1 1018.17 1101.84 30.57 o 3 3 1 480.79 531.19 12.96 o 4 3 1 180.27 174.01 8.02 o 5 3 1 328.76 359.84 12.45 o 6 3 1 29.33 25.97 8.12 o 7 3 1 66.02 79.54 10.89 o 8 3 1 0.54 14.24 10.61 o -6 4 1 127.22 114.76 8.41 o -4 4 1 386.21 383.72 11.31 o -3 4 1 164.66 172.17 7.05 o -1 4 1 351.00 444.36 22.19 o 0 4 1 6492.72 6948.82 109.96 o 1 4 1 402.86 388.59 10.45 o 2 4 1 3265.66 2979.02 61.82 o 4 4 1 764.75 665.77 20.27 o 6 4 1 192.74 172.79 12.79 o -7 5 1 15.10 3.58 6.51 o -5 5 1 178.27 143.44 11.17 o -3 5 1 1002.02 875.58 23.18 o -1 5 1 1768.37 1938.69 34.02 o 0 5 1 2371.31 2618.74 65.70 o 1 5 1 1702.72 1837.07 32.30 o 2 5 1 1877.26 1564.47 52.86 o 4 5 1 703.36 617.14 20.28 o 6 5 1 241.58 265.19 14.91 o 7 5 1 31.94 51.53 11.01 o -7 6 1 2.87 -1.73 7.80 o -5 6 1 81.73 94.25 10.13 o -3 6 1 599.31 680.11 20.62 o -1 6 1 943.80 965.66 24.04 o 0 6 1 79.67 95.85 10.25 o 1 6 1 1273.69 1189.22 52.33 o 2 6 1 148.11 120.19 9.51 o 3 6 1 991.39 896.13 44.85 o 4 6 1 176.66 197.50 12.98 o 5 6 1 233.86 210.54 13.52 o 6 6 1 197.68 251.18 19.87 o 7 6 1 34.70 24.55 10.43 o -6 7 1 179.24 135.13 17.15 o -4 7 1 253.55 251.07 13.65 o -2 7 1 372.18 468.23 22.74 o -1 7 1 3.71 -5.18 6.18 o 0 7 1 562.20 646.36 16.30 o 1 7 1 7.71 2.20 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26.44 9.43 o -6 -3 2 100.39 99.79 9.59 o -4 -3 2 45.45 39.93 6.73 o -2 -3 2 22.04 10.19 2.96 o -1 -3 2 1445.62 1362.62 24.33 o 1 -3 2 1405.25 1383.12 30.19 o 2 -3 2 2.46 11.73 4.07 o 3 -3 2 1612.38 1458.34 27.19 o 4 -3 2 4.92 18.40 4.62 o 5 -3 2 479.28 439.97 13.50 o 7 -3 2 69.75 72.86 8.47 o 8 -3 2 0.03 5.08 8.98 o -7 -2 2 83.04 81.58 8.98 o -6 -2 2 161.30 172.05 9.91 o -5 -2 2 348.50 358.80 14.45 o -4 -2 2 648.79 638.42 14.04 o -3 -2 2 652.90 680.15 13.91 o -2 -2 2 1831.19 1761.96 29.93 o -1 -2 2 137.84 157.82 5.24 o 0 -2 2 3995.32 4033.49 64.33 o 1 -2 2 148.95 122.77 5.91 o 2 -2 2 1141.29 1279.59 22.96 o 4 -2 2 471.76 504.15 12.07 o 6 -2 2 300.18 281.35 13.53 o 8 -2 2 36.52 25.71 13.63 o -7 -1 2 24.80 33.74 7.35 o -5 -1 2 317.84 325.04 8.64 o -3 -1 2 978.29 896.13 17.10 o -2 -1 2 69.14 64.31 3.48 o -1 -1 2 240.29 292.15 7.41 o 0 -1 2 122.06 167.48 9.38 o 1 -1 2 325.60 336.06 6.32 o 2 -1 2 44.30 48.15 3.58 o 4 -1 2 136.06 159.40 8.05 o 6 -1 2 377.45 398.72 15.14 o 7 -1 2 5.49 -1.00 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