#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/30/2213072.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_2213072_Fobs loop_ _publ_author_name 'Wang, Ming-Hui' 'Wu, Jing-Gui' 'Luan, Guo-You' _publ_section_title ; catena-Poly[[(1,10-phenanthroline-\k^2^N,N')copper(II)]-\m-5-hydroxyisophthalato-\k^2^O^1^:O^3^] ; _journal_coeditor_code ZL2006 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1039 _journal_page_last m1041 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.599 _cell_angle_gamma 90.000 _cell_length_a 10.0072 _cell_length_b 15.2510 _cell_length_c 11.5785 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.7695 _[local]_cod_data_source_file zl2006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 182.36 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2842.83 2748.77 44.61 o 4 0 0 455.12 386.51 15.42 o 6 0 0 4489.80 3925.13 97.37 o 8 0 0 51.52 63.43 4.86 o 10 0 0 191.99 196.74 7.75 o 12 0 0 860.55 842.26 31.76 o 1 1 0 5295.34 5848.11 34.10 o 2 1 0 4699.96 4782.28 43.28 o 3 1 0 499.94 531.72 13.47 o 4 1 0 22.25 21.19 1.57 o 5 1 0 2384.80 2017.32 44.39 o 6 1 0 488.26 474.36 13.94 o 7 1 0 9001.82 8251.73 144.27 o 8 1 0 197.38 216.96 6.25 o 9 1 0 52.34 54.56 7.51 o 10 1 0 80.20 81.63 4.28 o 11 1 0 463.44 474.98 12.25 o 12 1 0 2.68 2.51 3.27 o 0 2 0 22817.46 25333.34 106.30 o 1 2 0 1839.49 1959.16 24.10 o 2 2 0 14147.67 15221.23 112.28 o 3 2 0 886.66 896.25 35.77 o 4 2 0 169.84 149.55 6.22 o 5 2 0 57.78 53.37 3.02 o 6 2 0 7047.09 6694.26 126.86 o 7 2 0 626.40 581.89 23.41 o 8 2 0 94.14 95.36 5.44 o 9 2 0 54.50 56.57 4.86 o 10 2 0 186.83 194.39 8.77 o 11 2 0 146.19 160.18 8.36 o 12 2 0 226.86 221.85 10.40 o 1 3 0 254.35 365.27 8.74 o 2 3 0 12649.09 13611.07 115.85 o 3 3 0 653.72 687.45 33.46 o 4 3 0 1122.15 1113.64 46.17 o 5 3 0 1864.31 1592.33 58.23 o 6 3 0 59.20 57.72 3.81 o 7 3 0 2594.68 2464.35 88.87 o 8 3 0 51.51 55.78 4.96 o 9 3 0 8.60 9.68 3.67 o 10 3 0 869.13 847.16 35.30 o 11 3 0 207.45 237.91 9.44 o 12 3 0 0.35 -5.57 5.57 o 0 4 0 3665.96 4071.83 61.93 o 1 4 0 133.69 157.09 3.54 o 2 4 0 1072.85 1369.83 43.62 o 3 4 0 10026.68 10319.81 121.66 o 4 4 0 7827.11 8298.61 121.76 o 5 4 0 435.11 397.93 15.25 o 6 4 0 2816.47 2687.52 86.97 o 7 4 0 1365.80 1305.08 46.54 o 8 4 0 266.38 264.96 11.21 o 9 4 0 596.66 600.38 23.00 o 10 4 0 18.74 21.10 4.99 o 11 4 0 533.51 537.25 22.46 o 12 4 0 92.68 104.91 8.36 o 1 5 0 3117.52 3286.44 45.22 o 2 5 0 2017.69 2018.21 54.83 o 3 5 0 156.02 183.97 6.32 o 4 5 0 15783.44 16031.90 176.22 o 5 5 0 953.20 809.38 28.71 o 6 5 0 91.30 95.33 4.55 o 7 5 0 1628.45 1607.65 74.44 o 8 5 0 1053.73 1060.37 42.64 o 9 5 0 9.47 21.17 4.08 o 10 5 0 304.67 308.44 16.31 o 11 5 0 248.17 266.83 10.23 o 12 5 0 4.75 16.48 5.95 o 0 6 0 1997.34 2011.93 55.75 o 1 6 0 1191.93 1194.45 31.18 o 2 6 0 1126.54 1129.27 45.63 o 3 6 0 3753.97 3749.15 86.39 o 4 6 0 4778.88 5137.43 106.98 o 5 6 0 401.18 391.00 17.05 o 6 6 0 2113.30 2076.72 81.50 o 7 6 0 138.89 139.43 5.81 o 8 6 0 178.57 185.56 7.00 o 9 6 0 1326.36 1348.67 49.36 o 10 6 0 335.77 334.33 11.92 o 11 6 0 171.25 172.89 8.90 o 12 6 0 174.70 161.27 9.65 o 1 7 0 1224.87 1279.94 51.23 o 2 7 0 3224.60 3453.41 82.01 o 3 7 0 341.84 365.31 15.08 o 4 7 0 1319.87 1255.75 58.98 o 5 7 0 291.75 288.81 9.75 o 6 7 0 253.71 293.46 12.06 o 7 7 0 495.82 480.01 21.61 o 8 7 0 321.96 359.00 13.62 o 9 7 0 0.71 0.85 4.01 o 10 7 0 347.64 364.26 13.35 o 11 7 0 402.28 394.80 22.35 o 0 8 0 648.69 638.32 23.48 o 1 8 0 1213.04 1305.63 37.78 o 2 8 0 166.15 190.59 6.73 o 3 8 0 7063.65 7246.25 129.88 o 4 8 0 9.79 10.53 3.77 o 5 8 0 84.39 72.84 4.55 o 6 8 0 55.64 56.84 4.86 o 7 8 0 3.90 4.01 3.47 o 8 8 0 1.85 5.37 4.11 o 9 8 0 666.55 710.01 33.63 o 10 8 0 85.77 95.97 7.54 o 11 8 0 47.67 30.61 6.01 o 1 9 0 12.84 10.98 2.11 o 2 9 0 4506.59 4787.58 110.82 o 3 9 0 485.13 531.17 20.28 o 4 9 0 4796.72 4827.05 121.05 o 5 9 0 261.98 264.58 10.87 o 6 9 0 7.23 11.55 3.57 o 7 9 0 168.84 154.34 6.83 o 8 9 0 286.05 273.89 10.12 o 9 9 0 93.80 93.09 6.62 o 10 9 0 256.29 255.65 9.95 o 11 9 0 9.42 3.06 5.37 o 0 10 0 69.87 89.25 4.59 o 1 10 0 1049.82 1106.12 42.21 o 2 10 0 8.12 11.82 3.16 o 3 10 0 6898.99 7064.87 147.48 o 4 10 0 42.92 43.76 4.62 o 5 10 0 2225.52 2319.05 93.05 o 6 10 0 49.61 58.84 5.03 o 7 10 0 330.12 300.43 10.33 o 8 10 0 20.06 25.38 4.59 o 9 10 0 1285.65 1305.80 49.30 o 10 10 0 42.87 47.87 7.20 o 11 10 0 180.25 173.94 9.89 o 1 11 0 4.62 6.18 2.32 o 2 11 0 4093.20 4399.16 119.82 o 3 11 0 142.37 149.86 6.29 o 4 11 0 4028.36 4026.51 126.52 o 5 11 0 195.39 195.48 7.51 o 6 11 0 36.04 41.99 4.89 o 7 11 0 0.12 1.70 3.94 o 8 11 0 614.82 651.30 31.53 o 9 11 0 1.88 -4.04 4.04 o 10 11 0 591.50 582.78 26.84 o 0 12 0 97.60 112.59 5.57 o 1 12 0 17.34 27.48 2.86 o 2 12 0 314.49 315.75 10.26 o 3 12 0 4022.06 3889.53 125.23 o 4 12 0 91.45 96.04 5.64 o 5 12 0 314.97 325.02 14.30 o 6 12 0 18.63 19.06 4.79 o 7 12 0 292.81 304.77 13.25 o 8 12 0 46.55 46.88 5.95 o 9 12 0 1458.74 1360.22 52.08 o 10 12 0 0.29 -4.82 4.82 o 1 13 0 728.53 727.56 22.02 o 2 13 0 2407.54 2579.32 99.44 o 3 13 0 0.38 -2.65 3.81 o 4 13 0 290.27 314.66 14.03 o 5 13 0 163.00 173.74 7.58 o 6 13 0 28.38 23.68 5.06 o 7 13 0 60.62 47.60 6.18 o 8 13 0 121.21 124.99 8.22 o 9 13 0 32.55 33.77 5.91 o 0 14 0 556.16 553.12 23.75 o 1 14 0 474.43 493.77 14.72 o 2 14 0 212.49 217.60 8.12 o 3 14 0 440.77 485.99 22.83 o 4 14 0 116.30 120.16 7.51 o 5 14 0 9.34 4.59 4.65 o 6 14 0 537.34 525.91 29.35 o 7 14 0 141.94 134.53 8.09 o 8 14 0 581.64 539.97 22.69 o 9 14 0 400.76 405.91 17.73 o 1 15 0 797.98 843.91 22.31 o 2 15 0 9.23 12.33 4.65 o 3 15 0 7.26 7.81 4.21 o 4 15 0 344.51 351.22 10.94 o 5 15 0 409.95 403.57 12.40 o 6 15 0 43.49 42.40 6.25 o 7 15 0 611.23 593.89 21.98 o 8 15 0 135.05 163.34 11.42 o 0 16 0 1558.89 1661.94 57.08 o 1 16 0 120.73 125.79 5.24 o 2 16 0 189.01 197.42 8.36 o 3 16 0 412.79 406.01 16.51 o 4 16 0 286.81 286.94 10.63 o 5 16 0 144.02 129.54 7.98 o 6 16 0 643.99 621.10 15.70 o 7 16 0 246.42 255.68 11.99 o 1 17 0 712.35 737.00 23.84 o 2 17 0 169.16 187.16 9.31 o 3 17 0 145.94 139.63 8.15 o 4 17 0 29.91 37.03 7.64 o 5 17 0 370.91 381.72 14.47 o 6 17 0 203.10 194.70 10.16 o 0 18 0 331.92 336.37 11.52 o 1 18 0 339.96 334.79 28.74 o 2 18 0 418.52 394.09 13.62 o 3 18 0 12.15 13.15 5.67 o 4 18 0 70.33 68.73 7.34 o 5 18 0 6.44 3.16 6.12 o 1 19 0 353.79 381.24 8.89 o 2 19 0 14.03 16.68 5.61 o 3 19 0 11.24 23.75 7.07 o -11 0 1 54.25 61.12 5.78 o -9 0 1 58.71 56.36 4.82 o -7 0 1 2285.88 2133.49 80.96 o -5 0 1 6.05 8.09 2.00 o -3 0 1 61.62 42.84 2.17 o -1 0 1 5045.76 4777.81 31.48 o 1 0 1 1040.30 1147.53 17.73 o 3 0 1 170.52 237.88 8.93 o 5 0 1 179.87 161.92 5.37 o 7 0 1 45.71 41.65 3.94 o 9 0 1 1148.81 1097.95 40.70 o 11 0 1 73.54 83.64 6.86 o -12 1 1 14.99 8.61 3.74 o -11 1 1 3.56 3.47 3.58 o -10 1 1 600.53 621.30 36.69 o -9 1 1 0.24 7.38 2.87 o -8 1 1 10704.52 10129.00 136.65 o -7 1 1 808.90 784.24 19.16 o -6 1 1 758.76 726.99 19.42 o -5 1 1 491.27 477.22 13.19 o -4 1 1 515.09 367.27 10.81 o -3 1 1 169.25 164.11 4.08 o -2 1 1 22.65 27.25 3.11 o -1 1 1 798.06 818.51 12.22 o 0 1 1 563.54 438.27 63.06 o 1 1 1 1475.89 1744.17 15.76 o 2 1 1 2677.13 2699.44 34.46 o 3 1 1 427.12 363.32 10.73 o 4 1 1 1109.23 828.51 27.52 o 5 1 1 3669.29 3705.78 61.96 o 6 1 1 112.39 91.70 5.47 o 7 1 1 2.95 -1.63 2.38 o 8 1 1 1412.85 1394.76 56.75 o 9 1 1 207.56 205.03 6.46 o 10 1 1 375.16 385.09 9.80 o 11 1 1 6.33 2.89 3.71 o 12 1 1 109.67 116.31 6.53 o -12 2 1 55.33 54.63 6.56 o -11 2 1 354.14 357.36 14.13 o -10 2 1 4.96 11.52 4.14 o -9 2 1 318.42 307.59 11.04 o -8 2 1 81.38 76.41 5.10 o -7 2 1 1119.87 1029.80 34.45 o -6 2 1 1935.47 1830.75 70.53 o -5 2 1 1736.45 1532.74 57.38 o -4 2 1 1612.38 1625.72 51.13 o -3 2 1 20.29 28.37 2.11 o -2 2 1 3490.76 3600.18 56.29 o -1 2 1 20011.56 21008.78 138.82 o 0 2 1 3253.62 3431.76 31.12 o 1 2 1 6479.11 7114.52 48.75 o 2 2 1 5056.57 5466.46 71.99 o 3 2 1 6177.27 5683.04 85.17 o 4 2 1 777.58 750.43 26.23 o 5 2 1 1706.80 1390.25 58.40 o 6 2 1 478.20 408.36 17.16 o 7 2 1 993.14 998.85 38.73 o 8 2 1 269.42 250.18 11.45 o 9 2 1 505.76 467.81 24.12 o 10 2 1 13.52 9.24 4.38 o 11 2 1 336.51 349.75 12.09 o 12 2 1 46.47 57.62 7.03 o -12 3 1 54.93 55.27 6.35 o -11 3 1 56.70 52.52 5.74 o -10 3 1 1377.81 1308.92 52.49 o -9 3 1 2.04 -0.27 3.53 o -8 3 1 1906.62 1782.54 86.90 o -7 3 1 464.23 462.21 17.67 o -6 3 1 34.62 33.09 3.19 o -5 3 1 910.48 824.46 27.79 o -4 3 1 4858.30 4559.58 86.87 o -3 3 1 2526.70 2376.56 56.23 o -2 3 1 29761.80 31362.91 175.34 o -1 3 1 15949.60 16991.74 81.74 o 0 3 1 1253.85 1401.85 58.86 o 1 3 1 8330.18 9702.92 172.04 o 2 3 1 9140.95 9730.38 102.70 o 3 3 1 1425.10 1673.25 49.70 o 4 3 1 3307.08 2925.27 73.14 o 5 3 1 86.64 84.49 3.81 o 6 3 1 39.59 41.35 3.60 o 7 3 1 634.08 602.75 23.68 o 8 3 1 5195.10 4948.27 144.22 o 9 3 1 233.86 241.48 8.97 o 10 3 1 632.22 616.58 27.18 o 11 3 1 38.40 50.45 6.18 o 12 3 1 22.14 8.36 6.15 o -12 4 1 126.86 109.50 8.05 o -11 4 1 177.78 210.09 9.34 o -10 4 1 347.91 356.55 13.62 o -9 4 1 1426.30 1390.35 52.35 o -8 4 1 21.33 17.02 3.81 o -7 4 1 351.55 321.05 14.95 o -6 4 1 1233.77 1138.82 40.56 o -5 4 1 91.06 61.22 3.43 o -4 4 1 2713.23 3030.82 74.88 o -3 4 1 15231.97 14980.84 146.32 o -2 4 1 405.84 405.03 16.44 o -1 4 1 1043.11 1114.55 25.18 o 0 4 1 1244.05 1435.78 70.26 o 1 4 1 5720.13 6176.29 56.84 o 2 4 1 107.73 144.73 3.64 o 3 4 1 4599.48 4544.09 83.91 o 4 4 1 1668.84 1989.91 64.79 o 5 4 1 665.11 626.06 23.65 o 6 4 1 103.61 92.10 4.65 o 7 4 1 14.66 22.90 3.43 o 8 4 1 484.31 504.50 18.92 o 9 4 1 653.86 653.00 21.44 o 10 4 1 12.49 17.67 4.42 o 11 4 1 43.95 66.15 7.41 o 12 4 1 119.27 139.05 8.49 o -12 5 1 123.02 134.77 8.77 o -11 5 1 425.53 451.67 14.57 o -10 5 1 110.89 119.99 8.36 o -9 5 1 22.89 20.59 4.31 o -8 5 1 990.10 962.60 37.88 o -7 5 1 118.36 128.28 5.71 o -6 5 1 16.19 25.45 3.23 o -5 5 1 41.02 23.75 2.89 o -4 5 1 14454.72 15254.53 171.63 o -3 5 1 114.35 119.42 5.54 o -2 5 1 1196.52 1083.30 41.99 o -1 5 1 219.67 227.95 9.34 o 0 5 1 768.72 936.50 25.96 o 1 5 1 2686.48 2781.78 42.75 o 2 5 1 1197.46 1070.67 41.92 o 3 5 1 4700.40 5045.20 94.48 o 4 5 1 1139.38 1101.28 51.91 o 5 5 1 540.57 530.36 20.15 o 6 5 1 127.39 147.75 6.25 o 7 5 1 174.69 164.12 7.54 o 8 5 1 1584.63 1566.03 53.78 o 9 5 1 32.40 39.99 4.59 o 10 5 1 278.47 288.03 14.78 o 11 5 1 279.60 274.30 10.57 o 12 5 1 0.24 -0.51 5.67 o -12 6 1 432.98 416.58 18.28 o -11 6 1 62.60 72.43 7.30 o -10 6 1 210.80 197.96 11.18 o -9 6 1 178.84 193.78 8.46 o -8 6 1 277.34 290.95 9.75 o -7 6 1 238.75 205.54 7.17 o -6 6 1 236.06 221.10 8.26 o -5 6 1 948.56 885.92 31.90 o -4 6 1 5311.62 5687.29 112.42 o -3 6 1 90.82 62.71 3.40 o -2 6 1 2297.14 2270.26 63.33 o -1 6 1 1207.35 1255.37 32.08 o 0 6 1 7502.43 7866.54 199.90 o 1 6 1 1584.25 1930.50 39.31 o 2 6 1 2828.25 3062.45 72.63 o 3 6 1 2611.14 2983.63 76.75 o 4 6 1 1576.84 1729.41 64.41 o 5 6 1 203.18 202.38 8.90 o 6 6 1 818.14 803.43 31.43 o 7 6 1 7.74 6.42 3.53 o 8 6 1 1.67 8.80 3.74 o 9 6 1 3.31 3.36 4.11 o 10 6 1 280.65 273.65 10.16 o 11 6 1 27.59 39.37 5.81 o 12 6 1 165.19 171.67 10.02 o -12 7 1 2.97 5.57 5.71 o -11 7 1 793.32 858.91 32.17 o -10 7 1 89.03 89.35 6.73 o -9 7 1 61.81 60.61 5.74 o -8 7 1 4.75 4.01 3.53 o -7 7 1 1425.38 1418.59 49.36 o -6 7 1 62.43 84.12 4.82 o -5 7 1 2634.47 2458.58 85.48 o -4 7 1 180.14 197.89 6.22 o -3 7 1 237.25 275.25 10.29 o -2 7 1 2142.81 2413.87 68.66 o -1 7 1 4281.12 4265.57 62.36 o 0 7 1 2.03 1.31 2.26 o 1 7 1 8153.84 8561.93 114.29 o 2 7 1 2100.50 2346.23 68.80 o 3 7 1 71.27 69.03 4.45 o 4 7 1 1316.19 1292.99 62.14 o 5 7 1 1722.72 1608.19 70.32 o 6 7 1 12.84 22.97 3.97 o 7 7 1 988.43 911.91 31.36 o 8 7 1 113.75 123.12 6.39 o 9 7 1 17.59 29.90 4.79 o 10 7 1 2.12 -3.94 4.18 o 11 7 1 508.03 458.57 19.98 o -11 8 1 72.64 86.39 7.71 o -10 8 1 512.05 531.75 21.64 o -9 8 1 161.18 145.58 12.30 o -8 8 1 100.35 108.00 6.42 o -7 8 1 154.30 143.54 6.45 o -6 8 1 5937.88 5889.91 141.57 o -5 8 1 222.53 237.00 11.04 o -4 8 1 1679.84 1756.04 70.26 o -3 8 1 3295.98 3280.83 88.50 o -2 8 1 623.21 555.56 23.48 o -1 8 1 57.30 54.37 4.33 o 0 8 1 1493.84 1385.72 39.20 o 1 8 1 1245.18 1387.48 55.60 o 2 8 1 1268.17 1267.58 56.09 o 3 8 1 27.00 18.41 3.30 o 4 8 1 3187.53 3233.40 98.15 o 5 8 1 99.50 108.88 5.23 o 6 8 1 3961.42 4150.82 126.52 o 7 8 1 6.87 3.97 3.50 o 8 8 1 370.73 374.05 14.37 o 9 8 1 122.16 132.29 7.58 o 10 8 1 271.48 252.69 9.61 o 11 8 1 2.05 0.07 5.03 o -11 9 1 801.18 770.07 29.25 o -10 9 1 45.45 49.53 6.56 o -9 9 1 125.93 108.00 6.59 o -8 9 1 127.41 140.00 7.27 o -7 9 1 984.08 996.57 38.46 o -6 9 1 4.30 1.73 3.23 o -5 9 1 3859.71 3744.70 112.52 o -4 9 1 252.58 243.96 10.43 o -3 9 1 176.51 165.86 7.64 o -2 9 1 63.94 69.20 4.08 o -1 9 1 831.11 743.98 20.92 o 0 9 1 18.80 16.66 2.00 o 1 9 1 1091.12 1073.83 30.71 o 2 9 1 176.24 167.90 6.90 o 3 9 1 2.37 10.26 3.43 o 4 9 1 1447.56 1663.91 75.05 o 5 9 1 2005.76 2068.66 88.84 o 6 9 1 2.15 1.60 3.16 o 7 9 1 766.77 784.37 32.10 o 8 9 1 154.39 154.24 7.41 o 9 9 1 41.10 43.08 5.71 o 10 9 1 25.76 29.59 5.61 o 11 9 1 471.76 518.84 24.87 o -11 10 1 5.84 8.32 5.16 o -10 10 1 294.11 287.52 10.57 o -9 10 1 32.78 42.23 5.78 o -8 10 1 400.11 355.39 18.75 o -7 10 1 225.67 224.19 8.83 o -6 10 1 283.24 296.86 13.25 o -5 10 1 47.28 44.44 4.69 o -4 10 1 4867.00 4866.06 131.37 o -3 10 1 119.69 141.80 5.61 o -2 10 1 7.81 -0.34 2.82 o -1 10 1 650.89 712.15 20.14 o 0 10 1 153.99 112.67 3.42 o 1 10 1 507.99 634.48 17.45 o 2 10 1 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