#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/64/2206459.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_2206459_Fobs loop_ _publ_author_name 'Li, Ming-Tian' 'Fu, Xu-Cheng' 'Wang, Cheng-Gang' _publ_section_title ; catena-Poly[[aqua(1,10-phenanthroline)zinc(II)]-\m-maleato-\k^3^O,O:O'] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1436 _journal_page_last m1438 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.893 _cell_angle_gamma 90.000 _cell_length_a 9.9906 _cell_length_b 7.2954 _cell_length_c 10.2946 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file is6086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 050123dm in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.44 _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' 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 -9 0 106.16 93.38 3.73 o 2 -9 0 65.12 65.98 3.75 o 3 -9 0 20.19 19.18 1.91 o 0 -8 0 105.88 103.55 5.25 o 1 -8 0 68.80 60.31 2.74 o 2 -8 0 212.53 192.92 5.68 o 3 -8 0 84.87 76.63 3.19 o 4 -8 0 26.26 22.38 2.65 o 5 -8 0 70.93 76.23 3.33 o 6 -8 0 1.68 0.85 1.18 o 1 -7 0 579.24 562.07 13.09 o 2 -7 0 109.56 110.49 3.68 o 3 -7 0 95.79 94.20 2.59 o 4 -7 0 206.63 197.97 5.32 o 5 -7 0 3.79 3.74 1.01 o 6 -7 0 190.46 193.25 5.45 o 7 -7 0 10.87 11.49 1.51 o 8 -7 0 18.07 23.01 1.94 o 0 -6 0 552.71 546.25 17.61 o 1 -6 0 729.77 707.85 12.50 o 2 -6 0 197.70 200.32 5.48 o 3 -6 0 581.63 559.51 12.28 o 4 -6 0 54.88 54.35 2.17 o 5 -6 0 490.71 482.56 10.97 o 6 -6 0 19.29 21.35 1.55 o 7 -6 0 235.94 243.45 6.47 o 8 -6 0 45.55 46.37 2.35 o 9 -6 0 49.64 52.42 2.78 o 10 -6 0 59.88 67.36 5.03 o 1 -5 0 1071.23 1060.34 15.47 o 2 -5 0 92.41 95.01 2.12 o 3 -5 0 55.54 51.88 1.89 o 4 -5 0 421.42 412.40 9.26 o 5 -5 0 17.34 16.96 1.22 o 6 -5 0 381.97 378.50 8.83 o 7 -5 0 50.80 50.46 3.21 o 8 -5 0 36.76 40.45 2.78 o 9 -5 0 43.86 43.13 2.34 o 10 -5 0 8.05 9.09 1.45 o 11 -5 0 51.78 52.46 4.41 o 0 -4 0 5574.96 5761.88 117.04 o 1 -4 0 2351.77 2511.62 35.79 o 2 -4 0 1059.67 1039.72 17.25 o 3 -4 0 682.22 692.83 11.69 o 4 -4 0 502.58 501.65 8.69 o 5 -4 0 1087.79 1116.32 23.27 o 6 -4 0 11.64 11.58 1.07 o 7 -4 0 175.97 174.46 4.72 o 8 -4 0 7.85 7.96 1.11 o 9 -4 0 52.04 47.53 2.30 o 10 -4 0 111.03 116.97 4.00 o 11 -4 0 9.28 10.19 1.49 o 1 -3 0 8680.42 8808.51 144.73 o 2 -3 0 1378.69 1452.38 23.79 o 3 -3 0 379.31 379.27 6.56 o 4 -3 0 1470.63 1503.79 24.75 o 5 -3 0 22.09 22.45 0.88 o 6 -3 0 1143.87 1192.32 19.91 o 7 -3 0 66.76 69.07 1.85 o 8 -3 0 377.92 395.94 9.23 o 9 -3 0 211.27 210.31 5.64 o 10 -3 0 8.95 8.59 1.25 o 11 -3 0 139.19 147.36 4.66 o 12 -3 0 16.32 17.85 1.82 o 0 -2 0 23851.32 16922.45 2010.83 o 1 -2 0 1775.85 1882.06 30.70 o 2 -2 0 148.40 153.39 2.78 o 3 -2 0 39.28 33.62 0.88 o 4 -2 0 135.26 142.10 2.74 o 5 -2 0 2105.92 2216.21 42.94 o 6 -2 0 664.16 701.21 11.96 o 7 -2 0 245.81 249.67 4.78 o 8 -2 0 59.90 56.01 2.78 o 9 -2 0 70.51 67.34 1.97 o 10 -2 0 267.38 265.65 5.43 o 11 -2 0 0.60 -0.34 0.86 o 12 -2 0 68.20 73.37 3.14 o 1 -1 0 6795.88 6509.73 194.58 o 2 -1 0 1376.71 1432.79 23.33 o 3 -1 0 895.93 864.96 14.36 o 4 -1 0 1922.79 2069.27 33.67 o 5 -1 0 48.14 49.88 1.03 o 6 -1 0 678.74 712.32 12.02 o 7 -1 0 272.88 273.54 5.21 o 8 -1 0 212.10 212.25 4.24 o 9 -1 0 119.58 117.24 3.02 o 10 -1 0 8.13 9.61 1.86 o 11 -1 0 125.78 123.02 3.97 o 12 -1 0 22.02 25.56 3.32 o 1 0 0 163.28 165.42 3.54 o 2 0 0 3001.78 3039.31 62.07 o 3 0 0 5.25 6.93 1.28 o 4 0 0 1146.44 1173.18 23.89 o 5 0 0 2646.71 2687.09 54.18 o 6 0 0 141.69 144.63 3.67 o 7 0 0 780.04 782.98 16.57 o 8 0 0 73.54 71.36 3.74 o 9 0 0 119.56 111.36 3.35 o 10 0 0 488.45 500.73 11.42 o 11 0 0 3.15 4.11 0.97 o 12 0 0 89.84 97.65 3.66 o 3 1 0 921.63 887.50 26.02 o 4 1 0 1923.91 2050.62 60.79 o 5 1 0 46.38 47.43 2.49 o 6 1 0 672.59 692.20 21.91 o 7 1 0 287.67 297.80 9.85 o 8 1 0 209.92 208.95 7.98 o 9 1 0 119.39 117.05 5.42 o 10 1 0 8.32 7.76 1.02 o 11 1 0 127.69 121.94 3.85 o 12 1 0 22.78 27.17 1.88 o 7 2 0 253.79 252.21 8.99 o 8 2 0 64.82 67.51 3.59 o 9 2 0 66.12 67.86 3.87 o 10 2 0 275.65 281.99 10.45 o -3 -9 1 29.78 28.65 2.19 o -2 -9 1 24.10 26.47 3.15 o -1 -9 1 11.57 10.23 1.61 o 0 -9 1 58.74 57.34 2.96 o 1 -9 1 16.36 15.10 1.69 o 2 -9 1 41.94 39.29 2.51 o 3 -9 1 26.86 28.32 2.24 o -6 -8 1 36.32 37.45 2.32 o -5 -8 1 8.21 8.89 1.11 o -4 -8 1 46.53 45.95 2.55 o -3 -8 1 10.41 11.30 1.46 o -2 -8 1 56.81 55.76 2.65 o -1 -8 1 76.88 70.77 2.97 o 0 -8 1 1.61 1.59 0.95 o 1 -8 1 205.00 190.85 9.13 o 2 -8 1 1.20 0.86 0.93 o 3 -8 1 69.66 66.47 2.94 o 4 -8 1 86.84 87.25 5.48 o 5 -8 1 2.73 2.79 1.23 o 6 -8 1 37.49 40.19 3.89 o -8 -7 1 13.92 17.61 1.78 o -7 -7 1 82.66 81.71 3.23 o -6 -7 1 12.34 12.36 1.45 o -5 -7 1 142.81 139.26 6.80 o -4 -7 1 27.77 29.32 4.64 o -3 -7 1 66.80 67.32 2.93 o -2 -7 1 148.75 146.99 3.48 o -1 -7 1 112.10 101.42 3.45 o 0 -7 1 303.17 289.96 7.43 o 1 -7 1 68.66 63.70 4.31 o 2 -7 1 166.32 153.14 8.92 o 3 -7 1 203.68 199.23 11.66 o 4 -7 1 51.53 47.90 1.80 o 5 -7 1 197.63 208.11 5.61 o 6 -7 1 10.73 13.06 1.42 o 7 -7 1 41.11 38.48 2.27 o 8 -7 1 41.65 42.55 2.44 o -9 -6 1 60.51 68.97 4.11 o -8 -6 1 68.99 67.50 2.89 o -7 -6 1 8.40 8.87 1.27 o -6 -6 1 151.84 156.96 4.55 o -5 -6 1 46.64 42.90 3.89 o -4 -6 1 384.48 387.19 9.01 o -3 -6 1 120.90 105.23 3.18 o -2 -6 1 496.83 491.32 9.04 o -1 -6 1 390.42 377.94 7.11 o 0 -6 1 41.15 38.57 1.37 o 1 -6 1 301.37 294.75 5.71 o 2 -6 1 8.36 8.49 0.75 o 3 -6 1 2.15 2.33 0.57 o 4 -6 1 337.38 334.50 7.85 o 5 -6 1 61.43 60.51 2.37 o 6 -6 1 304.79 306.25 7.54 o 7 -6 1 105.34 108.32 3.65 o 8 -6 1 44.26 49.16 2.51 o 9 -6 1 42.35 45.02 3.29 o -10 -5 1 68.30 75.02 3.19 o -9 -5 1 14.88 16.75 1.61 o -8 -5 1 36.97 34.69 1.98 o -7 -5 1 169.31 166.28 4.72 o -6 -5 1 74.73 71.86 2.63 o -5 -5 1 369.79 362.54 8.41 o -4 -5 1 20.96 19.54 1.61 o -3 -5 1 155.45 136.09 6.27 o -2 -5 1 44.51 45.84 1.91 o -1 -5 1 441.46 447.34 11.45 o 0 -5 1 316.06 300.54 4.78 o 1 -5 1 45.81 52.15 1.25 o 2 -5 1 226.42 213.53 3.60 o 3 -5 1 351.63 348.19 6.88 o 4 -5 1 46.84 49.26 2.64 o 5 -5 1 355.80 366.42 8.43 o 6 -5 1 20.40 21.85 1.43 o 7 -5 1 80.98 87.66 3.06 o 8 -5 1 22.86 23.94 1.71 o 9 -5 1 85.75 88.20 9.91 o 10 -5 1 52.18 52.28 2.70 o -11 -4 1 89.61 94.99 4.53 o -10 -4 1 8.01 7.81 1.84 o -9 -4 1 101.49 99.14 3.44 o -8 -4 1 93.20 92.61 3.69 o -7 -4 1 108.92 108.76 3.40 o -6 -4 1 389.65 402.51 9.22 o -5 -4 1 98.00 101.47 3.01 o -4 -4 1 417.07 398.33 33.00 o -3 -4 1 608.02 597.59 10.14 o -2 -4 1 335.40 357.52 6.24 o -1 -4 1 1523.34 1526.28 21.93 o 0 -4 1 630.85 679.16 9.99 o 1 -4 1 1315.81 1304.81 18.83 o 2 -4 1 346.21 343.18 6.05 o 3 -4 1 505.49 523.00 8.99 o 4 -4 1 1391.14 1412.44 23.40 o 5 -4 1 6.64 7.03 0.62 o 6 -4 1 641.51 671.44 11.64 o 7 -4 1 75.36 74.17 2.62 o 8 -4 1 57.97 64.95 2.60 o 9 -4 1 30.72 31.52 1.96 o 10 -4 1 0.76 1.06 0.93 o 11 -4 1 50.58 57.31 4.39 o -12 -3 1 59.69 61.65 3.60 o -11 -3 1 1.45 1.99 1.00 o -10 -3 1 244.03 255.45 6.71 o -9 -3 1 172.51 168.99 4.77 o -8 -3 1 38.44 34.12 2.55 o -7 -3 1 489.66 503.01 11.21 o -6 -3 1 21.08 21.12 0.91 o -5 -3 1 863.66 855.08 14.37 o -4 -3 1 153.03 142.05 2.76 o -3 -3 1 903.61 922.64 15.28 o -2 -3 1 1570.88 1611.46 26.34 o -1 -3 1 379.99 407.23 6.91 o 0 -3 1 2922.51 2894.20 41.20 o 1 -3 1 282.77 283.93 4.94 o 2 -3 1 604.94 610.60 10.26 o 3 -3 1 1103.41 1116.99 18.47 o 4 -3 1 299.07 310.50 5.56 o 5 -3 1 1930.59 2013.10 33.08 o 6 -3 1 172.13 177.48 3.58 o 7 -3 1 461.31 473.93 8.48 o 8 -3 1 64.08 65.56 1.91 o 9 -3 1 28.68 28.79 1.70 o 10 -3 1 174.75 187.48 5.30 o 11 -3 1 13.62 15.76 1.56 o 12 -3 1 27.65 32.15 2.24 o -12 -2 1 37.48 40.33 2.39 o -11 -2 1 99.04 100.55 3.53 o -10 -2 1 13.96 15.92 1.79 o -9 -2 1 107.46 99.16 3.27 o -8 -2 1 297.06 304.22 6.19 o -7 -2 1 231.93 228.04 4.43 o -6 -2 1 1223.62 1234.84 20.57 o -5 -2 1 791.09 879.28 14.72 o -4 -2 1 727.89 730.44 12.21 o -3 -2 1 9.39 12.43 0.63 o -2 -2 1 369.32 350.80 6.39 o -1 -2 1 1228.08 1250.83 20.49 o 0 -2 1 5492.21 5627.54 80.99 o 1 -2 1 1371.46 1445.85 23.57 o 2 -2 1 679.30 699.03 11.59 o 3 -2 1 280.99 268.45 4.72 o 4 -2 1 1145.08 1132.61 18.74 o 5 -2 1 164.50 163.93 3.21 o 6 -2 1 341.76 344.33 6.22 o 7 -2 1 49.13 53.96 1.58 o 8 -2 1 38.82 35.30 1.33 o 9 -2 1 190.84 195.05 4.14 o 10 -2 1 19.18 17.82 1.23 o 11 -2 1 118.09 121.95 3.16 o 12 -2 1 3.25 2.19 1.08 o -12 -1 1 39.43 39.90 2.29 o -11 -1 1 2.93 4.15 1.02 o -10 -1 1 293.06 302.32 7.49 o -9 -1 1 88.79 82.05 2.75 o -8 -1 1 179.08 173.29 4.60 o -7 -1 1 412.89 392.88 11.04 o -6 -1 1 335.46 359.25 5.53 o -5 -1 1 921.47 876.05 12.80 o -4 -1 1 59.83 54.87 1.06 o -3 -1 1 517.43 491.60 8.14 o -2 -1 1 709.81 706.54 11.30 o -1 -1 1 2190.02 2294.86 46.73 o 0 -1 1 1741.49 1756.25 35.84 o 1 -1 1 543.28 598.11 16.77 o 2 -1 1 1603.26 1704.21 48.01 o 3 -1 1 725.11 717.01 14.96 o 4 -1 1 231.48 230.95 5.23 o 5 -1 1 1989.00 1976.81 40.01 o 6 -1 1 380.76 416.42 9.16 o 7 -1 1 305.78 320.48 7.40 o 8 -1 1 63.49 61.20 2.19 o 9 -1 1 10.72 11.68 0.87 o 10 -1 1 258.52 268.98 5.51 o 11 -1 1 11.04 11.52 1.03 o 12 -1 1 51.78 52.43 2.58 o -12 0 1 43.73 45.03 2.36 o -11 0 1 190.50 195.60 6.21 o -10 0 1 68.34 60.74 3.55 o -9 0 1 93.45 84.14 2.80 o -8 0 1 784.15 781.85 16.68 o -7 0 1 22.03 19.86 1.13 o -6 0 1 1673.84 1637.84 33.39 o -5 0 1 434.16 571.53 9.84 o -4 0 1 414.34 406.34 7.04 o -3 0 1 1252.20 1258.82 22.78 o -2 0 1 111.94 128.60 3.02 o 1 0 1 3904.62 3593.95 86.58 o 2 0 1 8970.30 8471.99 634.61 o 3 0 1 4420.63 4484.83 90.40 o 4 0 1 3028.73 3151.25 63.23 o 5 0 1 562.69 640.22 13.44 o 6 0 1 1387.45 1444.47 29.60 o 7 0 1 38.24 37.09 1.62 o 8 0 1 1.25 1.45 0.64 o 9 0 1 327.77 341.67 8.06 o 10 0 1 3.23 1.60 0.83 o 11 0 1 95.68 99.62 3.43 o 12 0 1 6.16 5.40 1.17 o -12 1 1 42.06 41.56 3.61 o -11 1 1 2.76 2.61 0.90 o -10 1 1 296.70 303.97 7.40 o -9 1 1 86.47 80.42 2.68 o -8 1 1 191.89 184.27 7.03 o -7 1 1 424.43 422.74 13.44 o -6 1 1 339.87 360.32 11.91 o -5 1 1 949.31 892.72 26.75 o -4 1 1 53.40 46.85 2.36 o -3 1 1 486.95 469.87 14.84 o -2 1 1 624.86 624.66 20.40 o 0 1 1 1740.55 1732.89 49.41 o 2 1 1 1698.31 1767.94 48.01 o 3 1 1 751.96 743.64 15.00 o 4 1 1 226.79 224.72 5.10 o 5 1 1 1962.05 1972.97 43.40 o 6 1 1 384.41 423.09 9.22 o 7 1 1 307.66 328.75 7.48 o 8 1 1 58.71 60.57 2.23 o 9 1 1 8.85 8.17 1.61 o 10 1 1 264.72 286.70 10.39 o 11 1 1 11.08 7.70 1.87 o 12 1 1 54.87 57.15 3.52 o -11 2 1 96.87 93.14 5.31 o -10 2 1 14.77 13.20 2.13 o -9 2 1 107.31 111.57 5.25 o -8 2 1 307.15 308.70 10.95 o -7 2 1 233.29 239.40 8.58 o -6 2 1 1226.01 1239.87 37.46 o -3 -9 2 24.94 23.69 2.77 o -2 -9 2 1.79 2.32 1.30 o -1 -9 2 30.40 34.65 2.37 o 0 -9 2 11.81 11.94 1.68 o 1 -9 2 17.60 20.65 1.92 o 2 -9 2 25.44 24.41 2.04 o 3 -9 2 11.58 14.04 2.52 o -6 -8 2 2.23 1.46 1.30 o -5 -8 2 43.90 43.35 1.97 o -4 -8 2 21.19 22.74 1.45 o -3 -8 2 3.85 4.92 1.18 o -2 -8 2 77.60 81.37 3.27 o -1 -8 2 3.20 3.53 1.05 o 0 -8 2 162.48 159.43 4.96 o 1 -8 2 34.47 32.31 2.09 o 2 -8 2 58.77 57.35 2.68 o 3 -8 2 81.08 82.43 3.36 o 4 -8 2 15.47 16.21 1.72 o 5 -8 2 86.35 94.08 5.66 o 6 -8 2 9.14 8.42 1.54 o -8 -7 2 35.19 38.06 3.88 o -7 -7 2 6.28 6.10 1.66 o -6 -7 2 124.65 122.37 4.06 o -5 -7 2 48.07 47.13 2.32 o -4 -7 2 78.01 69.75 2.75 o -3 -7 2 210.61 200.59 4.57 o -2 -7 2 41.67 34.77 1.49 o -1 -7 2 267.94 263.74 5.40 o 0 -7 2 43.24 40.87 4.12 o 1 -7 2 189.35 184.39 5.25 o 2 -7 2 205.43 188.93 6.07 o 3 -7 2 98.41 94.42 3.41 o 4 -7 2 241.75 247.61 6.79 o 5 -7 2 3.67 4.09 1.70 o 6 -7 2 87.12 92.42 3.39 o 7 -7 2 74.48 79.36 3.21 o 8 -7 2 37.47 44.19 2.58 o -9 -6 2 32.24 35.36 2.31 o -8 -6 2 42.33 36.97 2.20 o -7 -6 2 106.31 106.57 3.64 o -6 -6 2 16.60 17.21 1.85 o -5 -6 2 141.55 135.05 7.52 o -4 -6 2 168.42 166.56 5.94 o -3 -6 2 38.48 38.34 2.08 o -2 -6 2 612.56 619.41 11.18 o -1 -6 2 8.27 9.35 1.61 o 0 -6 2 503.20 457.18 18.43 o 1 -6 2 3.57 5.63 1.28 o 2 -6 2 52.27 50.72 2.95 o 3 -6 2 54.88 51.62 1.68 o 4 -6 2 8.53 9.94 1.03 o 5 -6 2 237.85 240.41 6.07 o 6 -6 2 218.52 221.74 7.01 o 7 -6 2 25.81 26.39 1.82 o 8 -6 2 174.68 176.41 5.17 o 9 -6 2 5.78 5.43 1.35 o -10 -5 2 5.42 5.29 1.65 o -9 -5 2 114.43 111.34 6.85 o -8 -5 2 57.64 55.44 2.50 o -7 -5 2 58.93 55.00 2.41 o -6 -5 2 236.64 220.16 5.71 o -5 -5 2 160.83 148.60 5.44 o -4 -5 2 118.03 110.89 3.28 o -3 -5 2 170.99 163.48 8.98 o -2 -5 2 524.94 517.31 11.30 o -1 -5 2 509.19 497.31 11.98 o 0 -5 2 23.17 21.04 0.97 o 1 -5 2 191.49 190.55 3.25 o 2 -5 2 195.34 184.34 6.84 o 3 -5 2 188.95 188.03 3.71 o 4 -5 2 400.64 415.58 8.12 o 5 -5 2 12.49 12.45 1.09 o 6 -5 2 108.44 115.29 4.60 o 7 -5 2 111.19 111.57 3.58 o 8 -5 2 107.61 107.61 3.63 o 9 -5 2 169.32 179.57 5.55 o 10 -5 2 6.03 6.37 1.33 o -11 -4 2 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