#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204430.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_2204430_Fobs loop_ _publ_author_name 'Gao, Shan' 'Gu, Chang-Sheng' 'Huo, Li-Hua' 'Zhao, Hui' 'Zhao, Jing-Gui' _publ_section_title ; catena-Poly[[(1,10-phenanthroline-\k^2^N,N')cadmium(II)]-\m-imidazole-4,5-dicarboxylato-\k^4^N,O:N,O'] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1672 _journal_page_last m1674 _journal_volume 60 _journal_year 2004 _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 91.066 _cell_angle_gamma 90.000 _cell_length_a 10.6441 _cell_length_b 10.4147 _cell_length_c 13.7358 _exptl_crystal_F_000 880.00 _reflns_d_resolution_high 0.7703 _[local]_cod_data_source_file br6167Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' g in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 381.83 _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 0 715.82 697.15 8.17 o 3 0 0 6730.65 6805.79 55.27 o 4 0 0 853.18 781.53 9.39 o 5 0 0 9785.84 9684.78 82.00 o 6 0 0 13025.73 13286.67 227.09 o 7 0 0 383.17 352.66 9.61 o 8 0 0 9132.72 9109.68 113.05 o 9 0 0 8497.66 8178.47 76.83 o 10 0 0 8.10 2.26 7.30 o 11 0 0 2424.33 2425.37 33.56 o 12 0 0 1766.76 1727.81 28.98 o 13 0 0 108.21 126.87 16.92 o 2 1 0 18544.27 18714.28 111.11 o 3 1 0 204.42 237.40 4.12 o 4 1 0 7796.12 7531.16 45.03 o 5 1 0 1990.52 1926.77 14.04 o 6 1 0 1127.31 1128.03 9.67 o 7 1 0 3289.96 3181.37 21.71 o 8 1 0 200.11 203.61 6.64 o 9 1 0 245.69 240.61 7.35 o 10 1 0 1505.55 1484.09 18.59 o 11 1 0 392.59 375.89 10.84 o 12 1 0 341.01 340.36 9.51 o 13 1 0 1097.15 1156.50 19.99 o 0 2 0 74.55 54.72 3.95 o 1 2 0 1156.59 1175.18 7.12 o 2 2 0 10483.31 10975.61 72.27 o 3 2 0 6513.37 6870.93 40.42 o 4 2 0 0.13 2.20 2.99 o 5 2 0 185.21 164.52 4.54 o 6 2 0 1775.60 1764.75 15.29 o 7 2 0 473.56 422.58 6.40 o 8 2 0 3201.33 3079.71 21.95 o 9 2 0 0.45 3.62 5.49 o 10 2 0 239.33 234.38 12.80 o 11 2 0 27.33 22.27 8.74 o 12 2 0 102.88 110.41 10.35 o 13 2 0 10.10 10.90 8.45 o 1 3 0 18377.43 19095.61 102.53 o 2 3 0 9496.88 9921.31 80.53 o 3 3 0 1783.56 1757.97 11.69 o 4 3 0 16371.54 17185.77 105.39 o 5 3 0 5507.34 5325.63 31.97 o 6 3 0 1201.74 1164.76 9.66 o 7 3 0 5828.15 5712.13 65.01 o 8 3 0 560.20 536.59 9.64 o 9 3 0 60.43 55.70 6.25 o 10 3 0 4050.72 3902.86 36.04 o 11 3 0 396.46 415.48 13.82 o 12 3 0 451.57 492.08 8.34 o 13 3 0 977.76 987.18 18.39 o 0 4 0 16598.43 17061.05 144.52 o 1 4 0 1140.64 1029.26 7.84 o 2 4 0 3088.66 3148.52 19.73 o 3 4 0 13928.75 14723.67 78.50 o 4 4 0 289.99 257.00 4.94 o 5 4 0 2899.96 2778.98 17.24 o 6 4 0 4365.80 4398.42 27.19 o 7 4 0 36.67 38.61 2.70 o 8 4 0 2376.78 2396.62 20.38 o 9 4 0 1566.30 1591.50 15.22 o 10 4 0 38.85 48.27 4.09 o 11 4 0 1318.39 1336.41 14.27 o 12 4 0 870.41 875.28 16.07 o 13 4 0 1.44 4.48 8.22 o 1 5 0 7029.79 7660.48 41.52 o 2 5 0 794.61 797.53 8.04 o 3 5 0 1006.45 1132.26 7.77 o 4 5 0 9.93 9.80 2.47 o 5 5 0 76.82 69.89 2.80 o 6 5 0 557.84 545.45 7.61 o 7 5 0 1543.10 1559.60 13.61 o 8 5 0 51.40 60.70 7.90 o 9 5 0 399.37 387.64 7.77 o 10 5 0 574.50 568.51 8.32 o 11 5 0 21.83 30.47 7.28 o 12 5 0 10.19 14.71 7.93 o 0 6 0 1281.85 1251.80 12.91 o 1 6 0 2.76 19.45 4.89 o 2 6 0 1891.04 1875.79 12.43 o 3 6 0 1953.10 1984.68 14.02 o 4 6 0 6.43 10.12 2.88 o 5 6 0 345.55 364.10 6.20 o 6 6 0 1999.22 2003.59 15.24 o 7 6 0 2.63 8.70 3.12 o 8 6 0 221.36 210.43 10.65 o 9 6 0 242.58 233.52 8.46 o 10 6 0 62.73 70.85 10.16 o 11 6 0 38.71 40.70 7.70 o 12 6 0 218.88 257.95 14.23 o 1 7 0 10868.91 10796.68 77.30 o 2 7 0 7017.75 7102.46 43.45 o 3 7 0 653.80 671.60 6.41 o 4 7 0 5204.79 5260.82 39.70 o 5 7 0 605.56 624.98 7.45 o 6 7 0 314.25 358.30 17.27 o 7 7 0 9591.46 9206.42 66.73 o 8 7 0 1215.52 1224.29 14.95 o 9 7 0 136.58 166.76 8.11 o 10 7 0 1079.40 1082.96 13.91 o 11 7 0 437.86 440.81 9.82 o 0 8 0 2694.35 2595.81 30.29 o 1 8 0 440.64 411.82 5.00 o 2 8 0 1082.79 1101.53 8.76 o 3 8 0 8278.68 8079.86 51.57 o 4 8 0 16.18 21.47 3.02 o 5 8 0 2880.63 2776.30 19.70 o 6 8 0 5075.77 5064.91 37.47 o 7 8 0 70.95 78.78 5.01 o 8 8 0 573.53 625.02 9.65 o 9 8 0 1019.47 1014.71 11.98 o 10 8 0 0.76 1.22 5.36 o 11 8 0 564.83 585.02 12.28 o 1 9 0 177.16 163.32 4.06 o 2 9 0 110.29 117.19 4.91 o 3 9 0 290.02 281.51 5.07 o 4 9 0 221.54 209.54 5.77 o 5 9 0 0.14 4.83 3.51 o 6 9 0 22.89 20.08 5.14 o 7 9 0 63.60 75.10 5.63 o 8 9 0 27.32 22.66 6.60 o 9 9 0 0.08 1.59 4.99 o 10 9 0 3.28 10.18 8.00 o 0 10 0 3722.48 3666.61 33.24 o 1 10 0 569.19 555.05 6.40 o 2 10 0 2230.14 2129.44 17.86 o 3 10 0 2428.94 2437.19 18.48 o 4 10 0 751.24 688.71 8.72 o 5 10 0 1190.42 1193.15 9.49 o 6 10 0 1046.59 1044.41 12.81 o 7 10 0 5.93 4.02 5.06 o 8 10 0 697.65 680.27 10.73 o 9 10 0 1104.94 1138.22 23.52 o 1 11 0 2535.73 2472.65 17.75 o 2 11 0 1793.04 1760.08 14.61 o 3 11 0 23.74 14.88 4.98 o 4 11 0 2390.01 2327.97 19.07 o 5 11 0 1126.73 1139.71 10.33 o 6 11 0 84.04 80.84 7.65 o 7 11 0 1709.87 1754.42 16.60 o 8 11 0 268.57 238.91 7.87 o 0 12 0 554.07 600.43 17.53 o 1 12 0 56.33 43.42 4.08 o 2 12 0 63.69 59.91 5.17 o 3 12 0 258.92 266.53 6.48 o 4 12 0 116.19 110.30 4.34 o 5 12 0 217.47 241.99 8.90 o 6 12 0 27.44 26.92 9.52 o 1 13 0 524.99 533.74 8.11 o 2 13 0 101.90 95.01 6.12 o 3 13 0 20.89 19.34 3.72 o -13 1 1 561.32 557.19 11.98 o -12 1 1 37.68 47.96 8.35 o -11 1 1 994.42 944.85 13.61 o -10 1 1 2158.29 2106.03 18.76 o -9 1 1 118.51 134.18 7.52 o -8 1 1 3992.92 3879.89 26.80 o -7 1 1 3853.51 3849.99 27.28 o -6 1 1 37.36 48.71 4.00 o -5 1 1 538.69 426.54 5.41 o -4 1 1 6386.42 6196.63 37.21 o -3 1 1 426.10 441.34 4.86 o -2 1 1 19700.71 19683.46 117.74 o -1 1 1 42884.13 41521.72 556.14 o 1 1 1 8776.45 9187.25 113.44 o 2 1 1 10053.88 10862.08 108.36 o 3 1 1 272.19 204.89 3.91 o 4 1 1 18170.27 18768.58 114.77 o 5 1 1 2512.61 2362.84 15.75 o 6 1 1 2200.24 2003.44 13.84 o 7 1 1 8580.32 8408.86 53.61 o 8 1 1 156.42 154.59 5.69 o 9 1 1 1029.97 1003.52 10.89 o 10 1 1 2266.63 2196.24 18.60 o 11 1 1 187.95 165.15 8.51 o 12 1 1 568.61 611.20 16.23 o 13 1 1 518.16 517.60 15.85 o -13 2 1 207.45 217.71 16.64 o -12 2 1 1832.18 1859.03 21.82 o -11 2 1 828.31 818.63 14.22 o -10 2 1 2276.19 2185.40 20.18 o -9 2 1 2492.83 2397.53 21.05 o -8 2 1 1728.27 1640.37 14.43 o -7 2 1 4256.92 4175.15 29.25 o -6 2 1 10134.48 9925.79 62.24 o -5 2 1 5834.51 6008.53 36.39 o -4 2 1 7890.02 7934.29 47.53 o -3 2 1 13239.65 13369.58 70.96 o -2 2 1 3256.05 3430.46 28.21 o -1 2 1 8824.62 8982.94 68.61 o 0 2 1 7269.69 7776.31 38.31 o 1 2 1 1394.63 1417.49 8.70 o 2 2 1 45957.98 46334.95 1168.82 o 3 2 1 48640.71 48853.88 575.62 o 4 2 1 884.09 982.07 9.35 o 5 2 1 16477.28 17292.32 123.40 o 6 2 1 4560.53 4542.97 36.07 o 7 2 1 2443.54 2345.74 19.23 o 8 2 1 1636.41 1647.49 16.58 o 9 2 1 3242.92 3021.41 28.97 o 10 2 1 2408.80 2309.56 22.65 o 11 2 1 2880.52 2858.64 34.40 o 12 2 1 540.52 525.22 11.87 o 13 2 1 214.70 240.74 12.42 o -13 3 1 323.58 337.15 10.15 o -12 3 1 18.42 22.95 5.24 o -11 3 1 531.24 523.05 8.77 o -10 3 1 788.14 816.25 17.39 o -9 3 1 256.11 255.80 7.29 o -8 3 1 829.19 808.05 16.38 o -7 3 1 1016.03 1002.82 10.03 o -6 3 1 659.70 629.53 6.16 o -5 3 1 5734.02 5882.64 35.38 o -4 3 1 1031.65 996.17 10.21 o -3 3 1 16.04 26.90 2.99 o -2 3 1 7314.21 7524.42 40.47 o -1 3 1 192.24 159.67 2.78 o 0 3 1 1605.74 1787.99 10.97 o 1 3 1 5284.72 5548.68 31.76 o 2 3 1 719.90 764.67 10.08 o 3 3 1 20851.39 22622.15 244.68 o 4 3 1 10356.43 10926.93 76.87 o 5 3 1 1636.56 1855.59 11.97 o 6 3 1 174.71 157.83 4.20 o 7 3 1 312.26 300.48 6.82 o 8 3 1 62.21 67.41 8.20 o 9 3 1 1869.40 1940.05 21.99 o 10 3 1 920.61 836.13 12.78 o 11 3 1 373.67 354.92 20.11 o 12 3 1 544.49 553.83 15.82 o 13 3 1 113.45 134.20 16.38 o -13 4 1 227.53 253.54 13.80 o -12 4 1 774.65 756.47 15.96 o -11 4 1 166.53 171.12 7.04 o -10 4 1 5.22 3.90 3.74 o -9 4 1 341.30 336.04 6.51 o -8 4 1 32.29 34.70 5.23 o -7 4 1 987.43 975.47 9.72 o -6 4 1 443.04 462.43 5.83 o -5 4 1 9.96 11.01 2.26 o -4 4 1 439.67 389.32 6.66 o -3 4 1 7792.25 8126.72 52.64 o -2 4 1 414.07 361.63 4.04 o -1 4 1 226.78 229.17 3.21 o 0 4 1 1481.33 1480.99 9.59 o 1 4 1 1356.58 1433.85 10.39 o 2 4 1 3602.82 3823.74 28.07 o 3 4 1 2560.86 2803.74 19.81 o 4 4 1 2592.70 2822.90 18.07 o 5 4 1 1669.08 1633.07 11.63 o 6 4 1 703.43 741.61 8.36 o 7 4 1 65.92 76.85 7.08 o 8 4 1 432.44 458.01 6.53 o 9 4 1 138.24 141.99 4.91 o 10 4 1 288.55 269.46 7.55 o 11 4 1 606.33 606.27 8.06 o 12 4 1 90.24 90.78 8.73 o 13 4 1 1.10 -2.18 11.14 o -12 5 1 96.95 100.30 20.76 o -11 5 1 1603.82 1562.02 16.14 o -10 5 1 1606.98 1608.75 15.04 o -9 5 1 14.52 19.39 4.81 o -8 5 1 2561.22 2543.44 19.25 o -7 5 1 2719.73 2698.83 18.73 o -6 5 1 1405.73 1383.18 11.42 o -5 5 1 8938.00 9065.12 56.03 o -4 5 1 4301.32 4300.90 21.93 o -3 5 1 1107.27 1093.98 7.65 o -2 5 1 8062.82 7835.00 46.17 o -1 5 1 5039.18 4962.32 33.65 o 0 5 1 11503.05 12241.26 73.15 o 1 5 1 15616.94 16018.26 98.33 o 2 5 1 8159.83 8994.19 53.55 o 3 5 1 4591.23 4670.88 31.95 o 4 5 1 10931.11 11063.58 78.92 o 5 5 1 37.86 40.29 4.50 o 6 5 1 5373.07 5450.21 31.82 o 7 5 1 4609.01 4623.53 35.13 o 8 5 1 135.59 130.32 6.35 o 9 5 1 3788.73 3722.99 26.47 o 10 5 1 2411.87 2368.26 18.33 o 11 5 1 2.74 8.42 6.62 o 12 5 1 688.77 721.81 20.87 o -12 6 1 1403.63 1427.08 19.99 o -11 6 1 331.67 332.99 12.32 o -10 6 1 115.62 114.24 8.00 o -9 6 1 2335.15 2316.36 19.35 o -8 6 1 1867.53 1740.44 14.40 o -7 6 1 2869.91 2789.29 20.35 o -6 6 1 287.77 321.73 6.16 o -5 6 1 931.57 942.39 8.19 o -4 6 1 3028.78 2996.20 18.05 o -3 6 1 7545.83 7731.06 48.98 o -2 6 1 723.05 707.34 6.29 o -1 6 1 8066.84 7743.27 176.05 o 0 6 1 11756.24 12504.81 78.37 o 1 6 1 304.93 337.34 4.46 o 2 6 1 4946.36 4769.40 28.65 o 3 6 1 4009.94 3986.27 24.61 o 4 6 1 206.34 232.80 4.10 o 5 6 1 4677.04 4689.10 31.77 o 6 6 1 2586.59 2550.08 20.02 o 7 6 1 546.35 525.12 7.76 o 8 6 1 4805.76 4774.52 34.39 o 9 6 1 1025.86 966.38 20.06 o 10 6 1 347.64 374.37 10.11 o 11 6 1 1189.38 1205.20 16.49 o 12 6 1 361.15 406.60 11.19 o -11 7 1 3.44 9.73 6.71 o -10 7 1 136.64 148.53 7.81 o -9 7 1 8.58 13.10 4.03 o -8 7 1 0.13 7.25 2.78 o -7 7 1 426.60 399.96 9.72 o -6 7 1 1021.86 1006.73 10.43 o -5 7 1 348.79 358.58 4.88 o -4 7 1 245.76 269.88 5.59 o -3 7 1 10.75 15.82 2.67 o -2 7 1 1.35 12.67 4.53 o -1 7 1 25.95 49.44 4.31 o 0 7 1 226.93 240.41 3.53 o 1 7 1 210.50 212.64 4.45 o 2 7 1 1643.12 1669.56 11.57 o 3 7 1 220.09 238.44 4.04 o 4 7 1 433.51 437.17 6.10 o 5 7 1 142.10 133.74 4.56 o 6 7 1 75.32 93.70 4.91 o 7 7 1 10.32 19.17 5.82 o 8 7 1 0.43 2.48 5.61 o 9 7 1 127.00 132.23 6.53 o 10 7 1 138.60 137.10 13.68 o 11 7 1 61.43 72.59 7.55 o -11 8 1 79.78 88.54 9.24 o -10 8 1 334.09 328.84 10.19 o -9 8 1 480.73 499.33 10.58 o -8 8 1 5.57 29.99 12.25 o -7 8 1 745.44 705.04 10.50 o -6 8 1 1421.67 1387.09 13.08 o -5 8 1 133.47 118.31 4.61 o -4 8 1 358.25 359.89 4.71 o -3 8 1 2456.75 2411.49 18.69 o -2 8 1 87.94 85.45 4.96 o -1 8 1 1425.52 1419.19 10.62 o 0 8 1 4550.34 4450.72 25.71 o 1 8 1 7.68 8.73 2.59 o 2 8 1 220.51 224.19 4.37 o 3 8 1 3409.43 3345.24 22.70 o 4 8 1 548.13 523.74 6.27 o 5 8 1 3413.02 3351.45 23.64 o 6 8 1 1405.30 1402.59 14.61 o 7 8 1 210.46 223.73 5.85 o 8 8 1 899.11 916.82 11.57 o 9 8 1 426.05 443.39 10.01 o 10 8 1 11.30 15.62 6.08 o 11 8 1 715.15 759.65 12.22 o -10 9 1 659.46 676.64 12.87 o -9 9 1 12.61 14.47 6.54 o -8 9 1 1517.78 1536.74 17.67 o -7 9 1 1118.30 1147.00 12.58 o -6 9 1 143.39 132.35 5.28 o -5 9 1 4078.00 3977.24 24.62 o -4 9 1 4778.02 4620.68 27.96 o -3 9 1 1.02 3.50 3.60 o -2 9 1 4365.90 4329.60 30.23 o -1 9 1 1846.47 1824.68 14.49 o 0 9 1 198.90 193.86 3.99 o 1 9 1 3519.45 3430.02 19.08 o 2 9 1 2635.93 2642.11 18.38 o 3 9 1 3000.45 3000.98 22.17 o 4 9 1 5535.80 5460.16 38.52 o 5 9 1 1001.07 1027.55 8.85 o 6 9 1 1188.41 1173.29 11.98 o 7 9 1 2481.87 2430.83 24.96 o 8 9 1 194.20 174.08 11.37 o 9 9 1 796.64 794.14 21.48 o 10 9 1 1245.14 1263.90 20.71 o -9 10 1 388.07 400.12 9.95 o -8 10 1 281.16 306.39 8.27 o -7 10 1 419.37 449.90 8.65 o -6 10 1 1171.47 1188.31 12.16 o -5 10 1 61.64 62.24 3.61 o -4 10 1 971.73 941.87 8.88 o -3 10 1 2001.21 1997.66 15.63 o -2 10 1 508.03 509.60 6.95 o -1 10 1 667.81 638.54 8.40 o 0 10 1 1386.61 1362.97 9.75 o 1 10 1 8.25 9.08 2.58 o 2 10 1 1699.22 1557.35 12.80 o 3 10 1 377.10 407.99 5.82 o 4 10 1 28.29 34.32 4.91 o 5 10 1 816.79 779.06 8.44 o 6 10 1 849.03 846.34 10.51 o 7 10 1 22.62 19.78 6.92 o 8 10 1 712.93 675.34 11.64 o 9 10 1 199.10 221.35 8.88 o -8 11 1 0.36 -5.02 11.52 o -7 11 1 75.41 89.88 12.33 o -6 11 1 105.14 132.38 5.65 o -5 11 1 7.42 8.95 3.40 o -4 11 1 98.38 114.72 4.38 o -3 11 1 64.83 82.55 4.23 o -2 11 1 6.28 9.91 4.50 o -1 11 1 187.32 189.94 5.17 o 0 11 1 32.63 33.04 3.99 o 1 11 1 234.18 227.53 6.56 o 2 11 1 43.43 47.19 4.08 o 3 11 1 23.28 37.96 3.38 o 4 11 1 258.48 259.61 8.30 o 5 11 1 182.50 182.81 5.83 o 6 11 1 12.93 23.07 4.74 o 7 11 1 12.17 20.71 6.43 o -6 12 1 1699.40 1760.19 17.73 o -5 12 1 37.54 29.31 4.91 o -4 12 1 578.29 572.98 7.74 o -3 12 1 1559.94 1519.18 13.41 o -2 12 1 86.29 86.40 5.40 o -1 12 1 885.88 839.76 8.82 o 0 12 1 1843.48 1779.58 14.17 o 1 12 1 0.35 2.28 3.05 o 2 12 1 1340.53 1333.79 15.46 o 3 12 1 1203.27 1173.31 15.67 o 4 12 1 0.09 0.28 4.47 o 5 12 1 1394.07 1390.62 13.79 o 6 12 1 767.47 761.44 10.57 o -3 13 1 60.69 62.15 4.64 o -2 13 1 978.29 1008.87 10.22 o -1 13 1 561.16 602.32 7.43 o 0 13 1 558.18 596.79 8.89 o 1 13 1 1052.19 965.16 14.93 o 2 13 1 346.33 372.18 6.31 o 3 13 1 633.74 631.90 12.10 o -13 0 2 328.08 301.33 14.29 o -12 0 2 2079.17 2080.68 33.15 o -11 0 2 26.73 26.23 9.66 o -10 0 2 4201.64 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