#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:09:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181148 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/27/2222789.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_2222789_Fobs loop_ _publ_author_name 'Shi, Li-Ping' 'Tiekink, Edward R. T.' _publ_section_title ; catena-Poly[[bis[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenol]cadmium(II)]-\m-fumarato] ; _journal_coeditor_code LH2849 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m885 _journal_page_last m886 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 64.756 _cell_angle_beta 77.142 _cell_angle_gamma 72.929 _cell_length_a 9.5596 _cell_length_b 13.5628 _cell_length_c 15.8934 _exptl_crystal_F_000 860.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file lh2849Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shi in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 197.94 _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 4 0 0 3526.23 3355.79 42.58 o 5 0 0 4149.40 4148.75 77.40 o 6 0 0 87.58 82.57 15.00 o 7 0 0 1587.87 1601.40 37.60 o 8 0 0 279.39 271.73 29.05 o 9 0 0 267.14 274.52 24.15 o 10 0 0 494.06 541.83 25.48 o 11 0 0 42.78 32.16 22.62 o -11 1 0 154.17 150.92 22.96 o -10 1 0 267.94 296.02 22.61 o -9 1 0 132.93 104.63 21.52 o -8 1 0 378.85 351.21 23.63 o -7 1 0 89.80 107.73 18.15 o -6 1 0 1172.08 931.57 34.62 o -5 1 0 385.60 370.08 23.48 o -4 1 0 1072.79 920.67 26.86 o -3 1 0 168.42 173.19 11.53 o -2 1 0 38481.71 37877.84 392.76 o 5 1 0 976.98 1270.75 23.27 o 6 1 0 759.61 762.42 21.90 o 7 1 0 104.38 128.97 36.01 o 8 1 0 202.88 188.63 20.21 o 9 1 0 1610.35 1510.60 44.37 o 10 1 0 6.45 74.14 18.76 o 11 1 0 378.76 399.58 24.69 o -10 2 0 0.16 18.24 24.15 o -9 2 0 293.95 282.26 37.60 o -8 2 0 49.92 61.71 19.24 o -7 2 0 426.06 465.98 32.23 o -6 2 0 2399.27 2212.12 47.75 o -5 2 0 908.19 1309.32 23.87 o -4 2 0 4734.44 4503.84 64.07 o -3 2 0 732.40 962.14 17.85 o -2 2 0 171.12 134.10 16.32 o -1 2 0 6488.31 6474.00 36.61 o 2 2 0 35475.10 35340.21 402.31 o 3 2 0 427.66 609.36 13.67 o 4 2 0 4644.29 4428.62 50.14 o 5 2 0 3462.04 3498.64 51.73 o 6 2 0 1028.65 900.69 23.05 o 7 2 0 5.15 2.21 12.58 o 8 2 0 1395.41 1459.40 27.05 o 9 2 0 244.54 219.63 18.76 o 10 2 0 490.35 497.27 23.41 o 11 2 0 159.88 156.68 21.02 o -10 3 0 253.06 364.95 29.40 o -9 3 0 65.40 68.31 21.79 o -8 3 0 43.88 79.59 30.24 o -7 3 0 1460.51 1453.66 46.16 o -6 3 0 139.25 144.02 19.90 o -5 3 0 3182.70 3116.04 35.84 o -4 3 0 111.03 128.45 13.37 o -3 3 0 1.73 -2.09 12.86 o -2 3 0 6753.60 6619.53 49.94 o -1 3 0 5330.10 4980.98 29.82 o 0 3 0 953.34 1138.52 16.99 o 1 3 0 1.33 6.39 5.97 o 2 3 0 162.44 193.10 5.47 o 3 3 0 5.04 27.40 8.31 o 4 3 0 907.31 806.16 25.27 o 5 3 0 2375.69 2672.74 42.91 o 6 3 0 56.78 40.05 13.77 o 7 3 0 937.98 921.34 30.64 o 8 3 0 236.21 210.70 19.46 o 9 3 0 991.49 958.73 30.41 o 10 3 0 632.45 652.12 31.21 o 11 3 0 0.32 -0.67 18.64 o -10 4 0 691.47 671.89 35.42 o -9 4 0 52.36 51.73 35.42 o -8 4 0 14.69 -5.17 32.63 o -7 4 0 379.48 358.36 22.66 o -6 4 0 2782.55 2630.02 38.75 o -5 4 0 90.17 132.24 17.51 o -4 4 0 12.40 22.74 11.45 o -3 4 0 8670.83 8257.07 100.19 o -2 4 0 723.36 588.06 17.51 o -1 4 0 2587.31 2339.53 31.87 o 0 4 0 4801.34 4807.11 36.78 o 1 4 0 5778.61 5590.87 82.17 o 2 4 0 6246.24 6081.25 26.54 o 3 4 0 1484.70 1343.44 18.19 o 4 4 0 5161.61 4873.28 32.38 o 5 4 0 253.62 262.09 11.67 o 6 4 0 729.19 675.33 16.57 o 7 4 0 1113.53 1078.77 25.98 o 8 4 0 155.31 151.45 20.69 o 9 4 0 1088.20 1075.28 25.85 o 10 4 0 7.38 73.25 17.38 o 11 4 0 348.61 390.37 23.17 o -9 5 0 43.70 66.06 38.20 o -8 5 0 136.84 147.63 37.80 o -7 5 0 74.64 97.12 22.25 o -6 5 0 999.38 1009.16 29.46 o -5 5 0 188.38 257.97 24.69 o -4 5 0 498.65 514.08 16.57 o -3 5 0 273.83 307.45 18.35 o -2 5 0 3242.20 3354.27 35.44 o -1 5 0 1907.37 1846.25 40.39 o 0 5 0 6.53 18.94 11.92 o 1 5 0 1715.52 1734.39 26.34 o 2 5 0 693.18 563.14 14.99 o 3 5 0 4374.46 4593.45 88.28 o 4 5 0 88.43 113.31 8.47 o 5 5 0 4007.03 3941.52 28.78 o 6 5 0 3250.55 3017.90 28.55 o 7 5 0 0.11 14.62 12.04 o 8 5 0 275.23 269.51 19.98 o 9 5 0 22.97 22.17 24.27 o 10 5 0 529.67 508.71 38.02 o 11 5 0 345.04 341.94 23.18 o -9 6 0 16.68 13.13 41.39 o -8 6 0 0.85 12.34 37.01 o -7 6 0 536.46 591.00 28.44 o -6 6 0 5.63 2.09 19.68 o -5 6 0 696.64 787.08 21.14 o -4 6 0 317.99 349.46 18.84 o -3 6 0 1162.02 1079.27 20.57 o -2 6 0 1078.97 1101.50 16.32 o -1 6 0 1095.30 1228.35 16.36 o 0 6 0 402.82 359.60 13.33 o 1 6 0 3524.23 3889.01 40.05 o 2 6 0 1205.00 1299.06 17.12 o 3 6 0 6025.96 6001.70 112.02 o 4 6 0 2.94 12.79 6.58 o 5 6 0 1081.46 1336.08 17.77 o 6 6 0 280.29 241.41 12.86 o 7 6 0 1436.14 1576.84 28.26 o 8 6 0 98.08 110.14 18.02 o 9 6 0 277.51 252.73 21.59 o 10 6 0 394.30 374.90 25.43 o 11 6 0 0.01 4.30 24.46 o -8 7 0 173.05 184.24 43.37 o -7 7 0 59.67 110.23 39.00 o -6 7 0 401.02 394.37 25.21 o -5 7 0 444.33 453.99 60.69 o -4 7 0 849.02 836.45 24.01 o -3 7 0 263.92 250.65 16.00 o -2 7 0 24.75 21.93 10.49 o -1 7 0 1076.53 928.51 17.54 o 0 7 0 379.32 530.51 16.50 o 1 7 0 2.05 37.04 15.96 o 2 7 0 1806.46 1848.67 37.30 o 3 7 0 770.81 753.82 22.00 o 4 7 0 698.64 616.34 10.27 o 5 7 0 44.44 67.78 7.96 o 6 7 0 2531.35 2482.51 31.75 o 7 7 0 1846.43 1784.02 90.73 o 8 7 0 28.12 46.67 15.96 o 9 7 0 187.14 169.17 19.14 o 10 7 0 31.30 64.25 20.69 o 11 7 0 639.88 713.50 54.92 o -8 8 0 78.79 124.55 46.16 o -7 8 0 132.63 137.29 44.57 o -6 8 0 612.86 635.90 48.95 o -5 8 0 12.96 6.16 19.76 o -4 8 0 196.29 193.35 23.48 o -3 8 0 122.06 106.10 15.37 o -2 8 0 964.15 916.10 22.35 o -1 8 0 831.74 734.45 24.82 o 0 8 0 0.19 3.17 15.07 o 1 8 0 1948.59 2017.65 37.73 o 2 8 0 91.05 83.48 9.63 o 3 8 0 433.86 424.50 13.10 o 4 8 0 154.36 159.36 11.66 o 5 8 0 677.78 666.23 25.72 o 6 8 0 1092.28 1017.95 17.15 o 7 8 0 46.43 38.38 11.66 o 8 8 0 14.05 16.63 14.09 o 9 8 0 192.66 192.44 19.20 o 10 8 0 185.53 250.70 40.59 o 11 8 0 1055.59 1060.89 61.28 o -7 9 0 56.57 94.71 46.56 o -6 9 0 4.65 19.50 42.98 o -5 9 0 172.16 186.63 44.17 o -4 9 0 540.55 557.69 26.46 o -3 9 0 84.92 65.72 20.29 o -2 9 0 352.53 315.56 21.57 o -1 9 0 52.75 42.18 37.01 o 0 9 0 1542.74 1664.43 65.06 o 1 9 0 185.13 172.22 14.94 o 2 9 0 1444.61 1405.19 26.59 o 3 9 0 931.45 770.14 24.99 o 4 9 0 520.62 501.33 11.34 o 5 9 0 751.49 849.99 42.18 o 6 9 0 2.69 -0.40 29.45 o 7 9 0 688.59 717.87 43.37 o 8 9 0 209.70 271.39 38.20 o 9 9 0 9.43 29.45 34.22 o 10 9 0 813.84 867.10 54.12 o -6 10 0 41.67 94.31 44.97 o -5 10 0 164.45 161.16 46.16 o -4 10 0 4.60 2.79 42.18 o -3 10 0 469.52 503.59 42.78 o -2 10 0 35.26 22.82 20.30 o -1 10 0 356.21 375.08 28.65 o 0 10 0 1455.19 1545.75 35.47 o 1 10 0 477.87 415.22 23.62 o 2 10 0 269.91 219.02 15.55 o 3 10 0 0.05 6.66 10.08 o 4 10 0 250.58 229.21 9.93 o 5 10 0 214.10 258.66 35.42 o 6 10 0 291.67 245.53 34.62 o 7 10 0 788.61 797.46 46.56 o 8 10 0 1.02 27.06 35.81 o 9 10 0 27.85 54.92 34.62 o 10 10 0 81.70 159.17 42.18 o -6 11 0 117.21 105.45 48.95 o -5 11 0 20.59 11.14 43.37 o -4 11 0 294.37 311.58 46.56 o -3 11 0 20.08 13.53 42.58 o -2 11 0 25.13 24.43 21.81 o -1 11 0 786.13 809.40 30.85 o 0 11 0 39.74 22.76 21.32 o 1 11 0 1230.23 1142.26 56.90 o 2 11 0 45.21 43.06 13.74 o 3 11 0 371.62 385.57 15.20 o 4 11 0 718.21 719.80 14.19 o 5 11 0 0.69 13.53 33.43 o 6 11 0 660.58 647.84 47.35 o 7 11 0 26.38 47.75 37.01 o 8 11 0 393.26 405.50 46.16 o 9 11 0 45.66 23.48 39.79 o -5 12 0 126.37 125.75 50.54 o -4 12 0 39.36 67.25 46.56 o -3 12 0 1.46 17.11 44.97 o -2 12 0 23.74 31.16 21.86 o -1 12 0 144.50 103.57 24.15 o 0 12 0 519.19 535.46 30.19 o 1 12 0 508.23 433.19 32.43 o 2 12 0 48.14 60.01 15.41 o 3 12 0 167.22 148.04 15.11 o 4 12 0 9.94 -6.56 21.89 o 5 12 0 503.08 529.94 51.73 o 6 12 0 14.72 25.07 34.62 o 7 12 0 156.77 151.22 39.40 o 8 12 0 115.84 158.78 39.79 o 9 12 0 0.45 -20.69 37.01 o -3 13 0 7.41 58.89 48.15 o -2 13 0 35.77 36.21 40.59 o -1 13 0 18.44 -9.95 28.65 o 0 13 0 273.05 320.29 28.94 o 1 13 0 0.87 38.20 32.23 o 2 13 0 84.26 103.46 31.44 o 3 13 0 27.24 20.69 31.83 o 4 13 0 291.91 309.59 40.19 o 5 13 0 205.60 201.66 30.64 o 6 13 0 49.81 64.35 26.41 o 7 13 0 88.23 96.70 42.98 o 8 13 0 4.23 19.50 41.39 o -2 14 0 20.82 1.19 42.98 o -1 14 0 76.17 50.46 26.28 o 0 14 0 4.04 31.04 32.23 o 1 14 0 122.15 149.23 35.42 o 2 14 0 12.73 -10.74 33.43 o 3 14 0 1.65 -14.33 30.64 o 4 14 0 52.88 79.59 37.01 o 5 14 0 8.73 37.49 27.38 o 6 14 0 202.24 235.59 30.17 o 7 14 0 5.24 -17.07 26.86 o 1 15 0 28.48 62.87 35.02 o 2 15 0 24.01 7.56 36.21 o 3 15 0 41.88 66.85 37.01 o 4 15 0 6.94 -20.69 34.62 o -6 -14 1 121.53 161.46 31.20 o -5 -14 1 80.78 113.81 43.37 o -4 -14 1 184.18 208.12 40.59 o -3 -14 1 51.19 132.11 35.02 o -2 -14 1 38.17 14.72 33.82 o -1 -14 1 0.95 -3.58 33.03 o 0 -14 1 39.50 59.29 35.02 o 1 -14 1 9.26 9.27 26.74 o -7 -13 1 24.22 -3.68 29.32 o -6 -13 1 43.34 40.08 32.43 o -5 -13 1 214.92 255.27 28.35 o -4 -13 1 1.72 0.80 35.81 o -3 -13 1 130.53 118.98 36.21 o -2 -13 1 69.21 108.64 33.03 o -1 -13 1 250.25 245.92 36.21 o 0 -13 1 54.80 69.64 32.63 o 1 -13 1 18.66 18.66 25.53 o 2 -13 1 32.18 13.53 42.98 o 3 -13 1 6.42 -16.32 43.77 o -8 -12 1 132.00 120.97 40.19 o -7 -12 1 71.20 71.23 37.01 o -6 -12 1 110.94 127.54 25.59 o -5 -12 1 12.32 13.42 24.72 o -4 -12 1 231.63 234.38 34.22 o -3 -12 1 205.61 260.65 36.21 o -2 -12 1 28.58 44.97 30.64 o -1 -12 1 63.97 105.45 31.04 o 0 -12 1 64.86 59.21 38.80 o 1 -12 1 246.29 245.74 27.52 o 2 -12 1 67.17 96.60 25.32 o 3 -12 1 197.11 228.41 47.35 o 4 -12 1 4.88 11.54 44.57 o -9 -11 1 265.70 292.48 44.57 o -8 -11 1 9.57 26.26 37.41 o -7 -11 1 219.95 216.08 40.59 o -6 -11 1 95.48 122.96 37.01 o -5 -11 1 232.11 227.74 35.22 o -4 -11 1 675.08 651.80 31.50 o -3 -11 1 295.98 233.55 47.75 o -2 -11 1 219.82 194.65 16.01 o -1 -11 1 0.12 7.56 26.66 o 0 -11 1 144.26 195.11 25.21 o 1 -11 1 182.42 161.32 24.83 o 2 -11 1 81.10 87.83 39.79 o 3 -11 1 445.96 290.09 44.57 o 4 -11 1 133.20 175.89 44.17 o 5 -11 1 31.16 36.21 43.37 o -9 -10 1 0.71 5.57 35.81 o -8 -10 1 266.45 387.19 42.98 o -7 -10 1 50.15 73.62 33.43 o -6 -10 1 182.23 219.26 34.22 o -5 -10 1 404.10 468.77 37.80 o -4 -10 1 0.02 -21.86 21.21 o -3 -10 1 864.24 812.25 22.03 o -2 -10 1 29.26 38.13 12.44 o -1 -10 1 311.40 369.28 32.23 o 0 -10 1 371.84 304.64 24.36 o 1 -10 1 24.88 26.30 21.34 o 2 -10 1 1056.63 1010.09 32.69 o 3 -10 1 4.53 -1.25 20.61 o 4 -10 1 238.69 304.02 43.77 o 5 -10 1 65.27 83.17 41.78 o 6 -10 1 34.00 51.73 42.98 o -10 -9 1 166.83 180.26 40.59 o -9 -9 1 720.78 633.91 45.36 o -8 -9 1 553.40 561.49 44.57 o -7 -9 1 450.88 476.33 38.20 o -6 -9 1 70.59 84.76 30.24 o -5 -9 1 74.46 107.04 28.65 o -4 -9 1 240.84 263.83 31.04 o -3 -9 1 1119.64 1155.98 46.82 o -2 -9 1 137.75 129.26 11.54 o -1 -9 1 1465.87 1651.43 46.16 o 0 -9 1 51.37 39.10 20.31 o 1 -9 1 861.74 846.01 30.44 o 2 -9 1 640.56 682.40 32.83 o 3 -9 1 501.18 525.75 26.25 o 4 -9 1 224.06 277.16 24.29 o 5 -9 1 11.71 32.23 39.00 o 6 -9 1 222.74 213.29 43.77 o 7 -9 1 15.27 68.05 44.17 o -10 -8 1 233.04 278.16 41.78 o -9 -8 1 1057.91 914.45 50.54 o -8 -8 1 310.17 301.23 17.11 o -7 -8 1 951.55 832.90 74.41 o -6 -8 1 151.05 190.21 32.23 o -5 -8 1 316.01 267.80 20.45 o -4 -8 1 1943.84 1922.44 76.01 o -3 -8 1 20.01 27.10 5.42 o -2 -8 1 1975.83 1885.49 32.12 o -1 -8 1 86.42 90.26 16.49 o 0 -8 1 294.83 324.36 23.34 o 1 -8 1 2156.43 2256.15 34.64 o 2 -8 1 452.46 460.92 19.96 o 3 -8 1 674.24 621.44 21.35 o 4 -8 1 28.42 46.74 18.86 o 5 -8 1 116.64 136.13 22.59 o 6 -8 1 112.83 111.42 40.99 o 7 -8 1 37.06 23.48 40.59 o 8 -8 1 142.30 115.40 47.75 o -11 -7 1 2.28 23.48 39.79 o -10 -7 1 897.64 889.38 51.73 o -9 -7 1 37.47 32.26 16.87 o -8 -7 1 951.09 1053.99 27.26 o -7 -7 1 1236.38 1154.41 55.91 o -6 -7 1 1.86 11.12 14.52 o -5 -7 1 733.18 653.27 22.10 o -4 -7 1 574.23 689.88 28.95 o -3 -7 1 5748.05 6050.05 74.79 o -2 -7 1 669.64 587.22 15.68 o -1 -7 1 40.18 111.16 17.01 o 0 -7 1 1242.10 1175.08 23.27 o 1 -7 1 47.51 44.63 11.76 o 2 -7 1 1841.38 1844.61 27.10 o 3 -7 1 37.51 41.10 14.23 o 4 -7 1 9.50 3.00 14.99 o 5 -7 1 174.38 128.97 21.42 o 6 -7 1 28.06 41.45 22.17 o 7 -7 1 758.84 719.86 50.14 o 8 -7 1 0.58 1.59 39.00 o -11 -6 1 446.01 530.73 33.77 o -10 -6 1 238.83 186.80 21.92 o -9 -6 1 165.78 160.46 19.95 o -8 -6 1 533.74 559.87 33.23 o -7 -6 1 50.46 54.31 12.31 o -6 -6 1 1143.58 1122.45 27.32 o -5 -6 1 135.13 146.44 8.02 o -4 -6 1 2960.96 2999.56 49.73 o -3 -6 1 4772.43 5080.82 57.90 o -2 -6 1 369.39 290.85 9.58 o -1 -6 1 266.79 356.41 18.26 o 0 -6 1 3.82 9.70 11.36 o 1 -6 1 5180.27 4894.08 58.11 o 2 -6 1 175.56 160.14 13.88 o 3 -6 1 252.64 225.37 15.34 o 4 -6 1 43.35 59.23 14.31 o 5 -6 1 432.59 393.53 18.42 o 6 -6 1 1004.06 1058.85 43.37 o 7 -6 1 37.18 105.05 35.81 o 8 -6 1 251.36 284.92 40.99 o 9 -6 1 124.74 153.60 42.18 o -11 -5 1 343.00 345.23 29.66 o -10 -5 1 0.25 10.96 16.62 o -9 -5 1 714.19 695.66 25.87 o -8 -5 1 27.43 51.61 16.05 o -7 -5 1 1617.99 1622.44 24.01 o -6 -5 1 850.36 849.98 17.08 o -5 -5 1 69.98 66.64 9.09 o -4 -5 1 4058.82 4009.20 35.74 o -3 -5 1 309.61 341.79 20.89 o -2 -5 1 1513.27 1405.81 27.13 o -1 -5 1 3962.94 4103.80 61.88 o 0 -5 1 328.45 312.08 23.88 o 1 -5 1 83.85 118.78 10.94 o 2 -5 1 3539.98 3752.47 74.27 o 3 -5 1 1536.07 1394.82 21.48 o 4 -5 1 138.21 181.84 14.27 o 5 -5 1 221.71 211.83 15.35 o 6 -5 1 809.99 763.08 26.46 o 7 -5 1 184.14 186.04 23.23 o 8 -5 1 180.29 217.27 36.61 o 9 -5 1 4.05 53.72 37.80 o -11 -4 1 0.07 -7.81 18.75 o -10 -4 1 417.87 392.88 23.67 o -9 -4 1 212.16 211.14 17.86 o -8 -4 1 1107.09 1231.25 46.96 o -7 -4 1 983.42 943.88 20.11 o -6 -4 1 72.91 85.07 10.87 o -5 -4 1 3040.56 3048.66 27.97 o -4 -4 1 1249.51 1081.26 13.83 o -3 -4 1 8984.97 9174.82 106.05 o -2 -4 1 4635.81 4358.16 35.78 o -1 -4 1 1762.10 2045.94 25.56 o 0 -4 1 2331.28 2487.17 22.64 o 1 -4 1 311.66 399.07 15.77 o 2 -4 1 11253.13 11176.66 55.05 o 3 -4 1 74.80 64.34 14.79 o 4 -4 1 133.01 158.42 12.56 o 5 -4 1 878.50 862.28 36.10 o 6 -4 1 773.92 756.82 28.06 o 7 -4 1 659.03 597.88 24.47 o 8 -4 1 118.10 127.34 33.43 o 9 -4 1 75.30 67.25 36.21 o 10 -4 1 16.08 41.06 26.13 o 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