#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2218882.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_2218882_Fobs loop_ _publ_author_name 'Zheng, Xian-Fu' 'Niu, Cao-Yuan' 'Feng, Cao-Ling' 'Wan, Xin-Sheng' 'Kou, Chun-Hong' _publ_section_title ; catena-Poly[[(2,9-diethoxy-1,10-phenanthroline-\k^2^N,N')cadmium(II)]-di-\m-dicyanamido-\k^4^N^1^:N^5^] ; _journal_coeditor_code BH2180 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1037 _journal_page_last m1038 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 106.676 _cell_angle_gamma 90.000 _cell_length_a 14.3605 _cell_length_b 12.4386 _cell_length_c 11.7582 _exptl_crystal_F_000 1024.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bh2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in Cc C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 596.03 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 5063.21 6137.90 83.16 o 6 0 0 8881.57 8458.59 114.89 o 8 0 0 18839.07 18715.42 243.72 o 10 0 0 5867.07 5531.20 88.63 o 12 0 0 40.12 34.74 7.39 o 1 1 0 23.21 15.71 2.46 o 3 1 0 1347.78 1503.13 17.13 o 5 1 0 61.29 47.07 7.39 o 7 1 0 606.14 597.32 12.34 o 9 1 0 5111.13 5020.77 56.35 o 11 1 0 2660.38 2715.19 38.54 o 13 1 0 253.69 283.45 15.87 o 0 2 0 10792.09 10962.01 139.23 o 2 2 0 2874.00 2947.84 30.95 o 4 2 0 11500.22 11493.46 67.65 o 6 2 0 13496.59 13518.82 102.80 o 8 2 0 6644.48 6773.08 57.62 o 10 2 0 3707.79 3760.61 38.27 o 12 2 0 678.35 692.87 20.93 o 14 2 0 725.82 730.66 17.30 o 16 2 0 775.88 826.63 35.29 o 1 3 0 23047.09 22186.94 479.24 o 3 3 0 1304.96 1242.63 14.26 o 5 3 0 13898.93 13612.77 99.37 o 7 3 0 15982.91 16469.09 166.39 o 9 3 0 7144.06 6976.60 55.78 o 11 3 0 1610.67 1579.64 19.74 o 13 3 0 987.49 1054.33 26.41 o 15 3 0 1107.25 1130.29 22.86 o 17 3 0 255.41 195.31 19.97 o 0 4 0 221.71 301.40 7.93 o 2 4 0 70.93 69.50 6.89 o 4 4 0 18.76 10.28 4.22 o 6 4 0 191.30 195.12 4.74 o 8 4 0 189.23 199.65 5.68 o 10 4 0 119.57 126.43 6.71 o 12 4 0 99.95 91.15 6.51 o 14 4 0 81.54 61.33 8.30 o 16 4 0 8.70 9.30 9.03 o 1 5 0 19181.49 18240.50 318.25 o 3 5 0 19145.00 18338.42 139.20 o 5 5 0 8665.88 8690.81 80.53 o 7 5 0 8216.85 8267.75 71.43 o 9 5 0 5859.54 5905.66 69.63 o 11 5 0 2940.56 2862.94 43.96 o 13 5 0 946.04 895.61 23.75 o 15 5 0 383.51 436.76 24.34 o 0 6 0 4725.60 4981.23 117.89 o 2 6 0 13137.72 13437.60 116.64 o 4 6 0 2933.75 2914.61 31.03 o 6 6 0 400.50 351.16 9.31 o 8 6 0 2445.67 2511.12 30.79 o 10 6 0 1491.17 1550.96 29.85 o 12 6 0 340.92 326.57 14.39 o 14 6 0 103.57 107.99 10.05 o 16 6 0 300.07 313.23 18.05 o 1 7 0 5103.49 4936.24 38.54 o 3 7 0 7595.54 7450.36 54.00 o 5 7 0 1978.02 1977.05 25.39 o 7 7 0 408.44 399.69 10.95 o 9 7 0 852.90 786.10 16.52 o 11 7 0 1027.00 1013.20 25.30 o 13 7 0 356.62 327.88 15.44 o 15 7 0 191.00 160.67 21.61 o 0 8 0 6671.04 6482.38 69.71 o 2 8 0 14552.75 14020.76 95.83 o 4 8 0 7941.85 8020.87 71.47 o 6 8 0 3261.50 3310.66 37.94 o 8 8 0 3037.29 2967.15 36.63 o 10 8 0 1638.81 1652.28 26.82 o 12 8 0 1810.90 1843.96 68.11 o 14 8 0 535.10 482.15 19.88 o 1 9 0 793.82 745.86 13.05 o 3 9 0 308.23 289.92 14.18 o 5 9 0 10.29 18.68 4.62 o 7 9 0 20.87 24.62 4.42 o 9 9 0 279.36 281.35 11.03 o 11 9 0 265.45 279.54 21.88 o 13 9 0 98.10 82.22 9.86 o 0 10 0 484.25 459.38 42.95 o 2 10 0 1038.63 1063.51 26.56 o 4 10 0 6187.27 6238.48 61.98 o 6 10 0 3675.47 3574.46 42.61 o 8 10 0 1632.69 1573.87 26.68 o 10 10 0 1645.71 1647.05 28.77 o 12 10 0 1651.47 1615.91 53.34 o 14 10 0 430.63 447.17 20.65 o 1 11 0 6145.07 6047.91 78.34 o 3 11 0 3564.04 3423.64 41.23 o 5 11 0 1487.39 1464.58 25.32 o 7 11 0 1715.10 1630.92 27.70 o 9 11 0 584.48 573.07 16.67 o 11 11 0 116.13 114.29 24.34 o 13 11 0 148.60 156.88 13.64 o 0 12 0 1418.48 1350.18 44.31 o 2 12 0 825.67 867.63 24.94 o 4 12 0 308.16 267.69 10.73 o 6 12 0 163.26 131.29 12.51 o 8 12 0 92.39 115.55 8.49 o 10 12 0 65.06 71.28 10.39 o 1 13 0 3364.77 3391.09 56.67 o 3 13 0 2282.41 2330.53 54.43 o 5 13 0 1584.67 1573.82 28.28 o 7 13 0 1191.04 1155.36 24.84 o 9 13 0 873.73 899.69 27.94 o 0 14 0 291.80 302.53 22.70 o 2 14 0 41.07 46.65 8.61 o 4 14 0 12.29 15.59 18.87 o 6 14 0 145.21 122.99 9.18 o 8 14 0 158.86 142.32 10.24 o 1 15 0 671.30 773.42 32.00 o 3 15 0 423.64 448.67 22.16 o 5 15 0 217.38 207.20 26.53 o 0 16 0 842.14 835.11 41.03 o 2 16 0 567.96 555.19 35.01 o -17 1 1 756.67 777.12 32.82 o -15 1 1 676.14 665.62 19.88 o -13 1 1 1385.96 1372.41 24.32 o -11 1 1 2356.22 2360.41 27.82 o -9 1 1 6097.26 6154.32 55.83 o -7 1 1 15834.85 15826.35 119.00 o -5 1 1 2930.22 2882.73 22.17 o -3 1 1 31594.86 30497.64 389.17 o -1 1 1 53340.72 47513.45 517.78 o 1 1 1 13030.95 14415.96 183.00 o 3 1 1 36995.25 37325.20 270.41 o 5 1 1 2922.74 2734.43 25.49 o 7 1 1 7119.16 6972.53 71.34 o 9 1 1 7243.79 7313.57 135.54 o 11 1 1 2604.74 2557.01 30.55 o 13 1 1 2287.57 2222.18 38.20 o 15 1 1 603.83 685.98 21.65 o -18 2 1 120.52 115.43 15.59 o -16 2 1 498.27 456.06 18.73 o -14 2 1 970.66 892.28 22.26 o -12 2 1 1490.42 1620.56 23.11 o -10 2 1 870.88 873.73 12.39 o -8 2 1 6656.28 6597.54 48.06 o -6 2 1 19754.83 19996.72 127.88 o -4 2 1 2508.06 2528.50 17.17 o -2 2 1 1359.87 1345.25 10.19 o 0 2 1 12125.01 12701.14 81.25 o 2 2 1 68461.78 63260.77 397.64 o 4 2 1 6327.15 6373.66 70.17 o 6 2 1 133.27 119.60 11.81 o 8 2 1 7352.08 7558.38 56.13 o 10 2 1 4433.25 4347.46 38.08 o 12 2 1 1297.43 1142.82 20.53 o 14 2 1 242.92 255.63 13.14 o 16 2 1 71.36 86.18 8.25 o -17 3 1 342.47 316.65 16.82 o -15 3 1 77.67 87.07 9.56 o -13 3 1 182.56 185.27 8.72 o -11 3 1 1147.83 1067.11 15.51 o -9 3 1 3221.23 3104.34 28.59 o -7 3 1 1149.52 1185.11 11.62 o -5 3 1 156.10 145.31 2.66 o -3 3 1 6458.28 6637.00 52.48 o -1 3 1 14022.41 13799.06 173.48 o 1 3 1 122.00 139.72 14.62 o 3 3 1 332.98 336.34 5.84 o 5 3 1 8637.08 8670.20 60.13 o 7 3 1 4856.53 4732.38 37.60 o 9 3 1 602.64 567.38 10.19 o 11 3 1 139.65 158.72 7.73 o 13 3 1 1024.69 1023.44 20.40 o 15 3 1 477.70 461.59 18.24 o 17 3 1 55.53 68.67 15.32 o -16 4 1 558.92 567.03 21.57 o -14 4 1 1227.91 1272.57 23.63 o -12 4 1 1216.17 1200.32 38.63 o -10 4 1 4529.88 4413.53 38.40 o -8 4 1 23197.48 23555.48 154.87 o -6 4 1 25335.99 25508.68 147.45 o -4 4 1 7146.27 6806.63 47.82 o -2 4 1 6463.29 6193.21 47.25 o 0 4 1 26454.24 24642.25 395.70 o 2 4 1 45502.82 43617.03 433.35 o 4 4 1 33474.94 34512.59 217.88 o 6 4 1 10108.21 10306.94 71.50 o 8 4 1 6911.10 6804.79 59.15 o 10 4 1 5241.36 5221.50 65.07 o 12 4 1 1368.03 1342.12 40.21 o 14 4 1 60.78 57.33 7.73 o 16 4 1 91.19 114.54 25.17 o -17 5 1 115.83 79.33 15.04 o -15 5 1 87.94 77.48 7.51 o -13 5 1 95.18 104.54 7.35 o -11 5 1 11.05 25.99 4.28 o -9 5 1 231.17 255.03 14.09 o -7 5 1 105.64 107.88 9.52 o -5 5 1 2300.19 2277.17 20.33 o -3 5 1 225.37 268.77 6.78 o -1 5 1 109.65 140.64 3.67 o 1 5 1 7952.09 8428.80 58.17 o 3 5 1 82.12 91.76 4.14 o 5 5 1 2482.77 2733.87 31.43 o 7 5 1 204.68 200.51 7.42 o 9 5 1 1083.49 1072.97 35.83 o 11 5 1 156.32 144.50 9.65 o 13 5 1 78.47 75.81 16.28 o 15 5 1 736.08 770.48 24.62 o -16 6 1 513.68 530.39 30.91 o -14 6 1 593.69 599.35 20.10 o -12 6 1 1122.22 1042.73 24.95 o -10 6 1 2036.79 1927.75 35.01 o -8 6 1 1222.53 1179.86 18.76 o -6 6 1 1333.64 1188.89 17.76 o -4 6 1 7167.75 7470.70 79.37 o -2 6 1 15312.32 15536.95 226.31 o 0 6 1 21328.79 20932.09 135.56 o 2 6 1 1752.55 1556.23 15.71 o 4 6 1 857.08 691.52 12.79 o 6 6 1 3975.68 3860.30 40.38 o 8 6 1 3185.01 3109.84 36.27 o 10 6 1 1964.57 1895.63 34.60 o 12 6 1 1613.38 1691.29 43.08 o 14 6 1 1793.79 1748.53 37.45 o 16 6 1 701.45 669.99 24.34 o -15 7 1 784.24 791.89 24.81 o -13 7 1 601.71 621.45 20.37 o -11 7 1 569.92 541.12 17.94 o -9 7 1 3318.20 3314.22 38.34 o -7 7 1 6613.56 6720.76 62.21 o -5 7 1 8987.82 8966.00 76.93 o -3 7 1 2502.55 2520.96 28.62 o -1 7 1 8023.49 8041.35 83.15 o 1 7 1 22512.65 22039.69 143.62 o 3 7 1 6981.74 7227.28 53.09 o 5 7 1 4292.87 4358.31 54.24 o 7 7 1 1631.23 1639.43 52.12 o 9 7 1 2732.78 2655.77 49.77 o 11 7 1 2522.25 2505.43 43.38 o 13 7 1 170.49 168.53 12.14 o 15 7 1 131.67 133.16 12.17 o -14 8 1 0.36 -6.21 4.14 o -12 8 1 239.82 233.83 15.32 o -10 8 1 254.57 286.76 10.63 o -8 8 1 28.08 29.80 4.16 o -6 8 1 0.69 2.80 2.59 o -4 8 1 578.93 580.36 12.74 o -2 8 1 2362.80 2384.16 22.92 o 0 8 1 200.18 207.41 7.36 o 2 8 1 0.74 5.12 3.85 o 4 8 1 187.31 184.55 7.49 o 6 8 1 428.88 428.11 11.84 o 8 8 1 452.09 453.71 13.00 o 10 8 1 8.92 6.92 3.89 o 12 8 1 1.30 1.69 4.67 o 14 8 1 68.59 55.51 9.15 o -15 9 1 401.23 426.13 19.93 o -13 9 1 658.37 656.70 22.87 o -11 9 1 1762.47 1711.21 35.68 o -9 9 1 3619.85 3546.37 42.86 o -7 9 1 3254.65 3080.46 37.61 o -5 9 1 5871.73 5750.44 56.73 o -3 9 1 6116.21 6135.75 58.75 o -1 9 1 9830.33 9839.61 71.57 o 1 9 1 12009.51 11759.15 83.56 o 3 9 1 4380.25 4264.15 54.76 o 5 9 1 4857.75 4659.64 61.43 o 7 9 1 4111.86 3996.30 46.05 o 9 9 1 2820.14 2709.75 37.22 o 11 9 1 1371.69 1311.76 25.67 o 13 9 1 289.14 299.50 17.51 o -14 10 1 141.63 123.26 12.27 o -12 10 1 250.56 246.54 14.99 o -10 10 1 871.03 856.67 31.46 o -8 10 1 460.94 429.06 23.75 o -6 10 1 236.06 234.80 9.48 o -4 10 1 342.88 357.46 11.16 o -2 10 1 488.66 506.65 12.63 o 0 10 1 2301.52 2255.60 24.02 o 2 10 1 430.23 454.56 12.31 o 4 10 1 152.09 152.78 7.94 o 6 10 1 1259.63 1225.48 27.54 o 8 10 1 977.85 904.01 21.48 o 10 10 1 719.53 701.82 20.07 o 12 10 1 106.50 110.45 11.30 o -13 11 1 423.44 407.88 19.77 o -11 11 1 360.81 375.03 17.79 o -9 11 1 440.44 428.35 18.07 o -7 11 1 2151.34 2277.36 33.47 o -5 11 1 3120.82 3041.43 38.76 o -3 11 1 104.99 85.02 6.39 o -1 11 1 9.94 8.48 7.11 o 1 11 1 3093.63 3110.70 50.00 o 3 11 1 4357.66 4130.23 56.55 o 5 11 1 1122.32 1157.88 28.82 o 7 11 1 780.42 740.41 26.38 o 9 11 1 966.73 954.52 22.21 o 11 11 1 492.24 479.76 20.30 o -12 12 1 229.50 227.89 15.65 o -10 12 1 897.64 857.30 26.87 o -8 12 1 1299.29 1283.11 25.32 o -6 12 1 1601.07 1624.03 27.88 o -4 12 1 2855.62 2802.67 38.87 o -2 12 1 3323.90 3321.09 53.95 o 0 12 1 2610.54 2617.56 46.52 o 2 12 1 2176.14 2148.92 41.39 o 4 12 1 2572.24 2565.58 36.44 o 6 12 1 1932.65 1870.42 31.08 o 8 12 1 565.98 591.75 17.36 o 10 12 1 437.61 438.15 16.00 o -9 13 1 0.73 -2.03 5.64 o -7 13 1 5.08 -0.26 3.96 o -5 13 1 5.61 0.59 9.23 o -3 13 1 2.79 8.53 6.02 o -1 13 1 17.44 17.38 11.49 o 1 13 1 6.93 12.03 5.60 o 3 13 1 7.60 6.83 13.40 o 5 13 1 30.80 23.81 5.21 o 7 13 1 5.14 4.33 4.29 o 9 13 1 14.39 25.35 6.30 o -8 14 1 230.60 222.43 15.07 o -6 14 1 547.31 553.77 17.08 o -4 14 1 1484.39 1488.53 36.05 o -2 14 1 2154.69 2197.86 45.06 o 0 14 1 2081.31 2145.80 50.47 o 2 14 1 1122.95 1135.19 33.10 o 4 14 1 340.31 317.86 16.92 o 6 14 1 580.92 581.81 18.08 o 8 14 1 894.21 921.12 23.77 o -5 15 1 363.45 351.14 18.43 o -3 15 1 765.72 760.60 26.36 o -1 15 1 806.49 814.78 27.56 o 1 15 1 570.62 562.84 22.92 o 3 15 1 914.10 1032.79 31.33 o 5 15 1 732.75 777.06 27.46 o -2 16 1 70.38 62.90 10.35 o 0 16 1 236.47 246.05 17.78 o -16 0 2 97.39 110.51 13.68 o -14 0 2 1678.89 1618.79 43.49 o -12 0 2 3249.44 3119.28 34.42 o -10 0 2 4054.74 4095.75 39.57 o -8 0 2 441.82 449.08 10.98 o -6 0 2 33777.35 34732.14 251.86 o -4 0 2 355246.56 266200.28 3559.41 o -2 0 2 60270.26 59432.08 630.78 o 2 0 2 27378.94 26809.93 333.44 o 4 0 2 22987.01 21742.38 275.45 o 6 0 2 5414.29 5159.46 78.78 o 8 0 2 102.83 77.68 8.21 o 10 0 2 6180.05 6305.31 101.76 o 12 0 2 4941.39 5067.28 91.09 o 16 0 2 445.51 496.47 29.27 o -17 1 2 68.93 62.91 12.31 o -15 1 2 809.44 800.21 20.85 o -13 1 2 1139.32 1063.79 19.00 o -11 1 2 373.00 365.57 8.08 o -9 1 2 637.25 647.77 9.76 o -7 1 2 10.21 12.08 1.62 o -5 1 2 1313.48 1330.64 11.27 o -3 1 2 1474.66 1583.37 13.85 o -1 1 2 896.33 827.54 6.96 o 1 1 2 3536.87 3668.59 37.13 o 3 1 2 23.20 30.60 2.80 o 5 1 2 6432.88 6500.73 53.52 o 7 1 2 6310.42 6736.39 57.68 o 9 1 2 1979.59 2120.86 25.87 o 11 1 2 616.50 658.41 12.50 o 13 1 2 37.30 28.99 8.75 o 15 1 2 45.62 33.10 10.67 o -18 2 2 177.85 210.94 14.78 o -16 2 2 452.94 415.59 17.02 o -14 2 2 1398.74 1386.54 23.28 o -12 2 2 839.62 841.53 15.47 o -10 2 2 2649.04 2622.47 26.41 o -8 2 2 8375.48 8493.26 80.50 o -6 2 2 12208.74 12175.38 80.21 o -4 2 2 3939.60 3664.51 21.86 o -2 2 2 1346.74 1607.76 10.86 o 0 2 2 16394.72 17055.41 97.14 o 2 2 2 45478.64 45573.45 272.25 o 4 2 2 15932.66 16182.07 188.47 o 6 2 2 5036.28 5110.10 44.96 o 8 2 2 1182.58 1162.77 16.87 o 10 2 2 3231.38 3118.21 34.75 o 12 2 2 2902.50 2950.00 46.32 o 14 2 2 368.55 349.10 15.65 o 16 2 2 257.38 272.60 15.86 o -17 3 2 434.50 475.14 29.78 o -15 3 2 939.24 919.04 20.93 o -13 3 2 1211.83 1144.72 29.84 o -11 3 2 2425.18 2415.69 28.66 o -9 3 2 7471.79 7633.86 65.14 o -7 3 2 8022.23 8402.02 61.20 o -5 3 2 14543.76 14767.25 85.64 o -3 3 2 2791.56 2408.51 15.68 o -1 3 2 377.57 363.95 5.77 o 1 3 2 37828.50 37783.77 338.91 o 3 3 2 42178.83 42807.28 267.85 o 5 3 2 11712.98 12044.20 82.07 o 7 3 2 1858.59 1817.80 22.16 o 9 3 2 3901.27 3872.48 58.16 o 11 3 2 4938.36 4987.24 52.46 o 13 3 2 724.05 689.26 21.17 o 15 3 2 126.75 140.80 11.78 o -16 4 2 3.00 -3.99 3.72 o -14 4 2 19.39 24.15 6.27 o -12 4 2 197.41 202.89 11.17 o -10 4 2 183.71 174.40 6.12 o -8 4 2 128.97 130.02 4.88 o -6 4 2 150.38 189.08 4.36 o -4 4 2 5.66 1.95 2.70 o -2 4 2 3.29 3.68 2.92 o 0 4 2 87.99 104.32 3.24 o 2 4 2 521.66 614.20 11.33 o 4 4 2 41.26 35.32 2.65 o 6 4 2 256.33 262.09 6.18 o 8 4 2 508.85 503.58 10.84 o 10 4 2 178.26 150.11 9.67 o 12 4 2 33.56 40.76 6.54 o 14 4 2 36.09 32.96 6.82 o 16 4 2 10.53 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