#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211533.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_2211533_Fobs loop_ _publ_author_name 'Li, Chuan-Bi' 'Fang, Wei' 'Dong, En-Jie' 'Liu, Bo' 'Li, Yan-Wei' _publ_section_title ; Dichlorobis(pyrazino[2,3-f][1,10]phenanthroline-\k^2^N,N')cadmium(II) ; _journal_coeditor_code NG2133 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3247 _journal_page_last m3248 _journal_volume 62 _journal_year 2006 _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 95.267 _cell_angle_gamma 90.000 _cell_length_a 8.4987 _cell_length_b 12.5070 _cell_length_c 22.7676 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8103 _[local]_cod_data_source_file ng2133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 444.58 _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 2 0 0 52.95 6.00 15.59 o 4 0 0 40799.88 43360.13 574.14 o 6 0 0 12666.25 12938.57 243.79 o 8 0 0 171.53 192.04 38.18 o 1 1 0 68853.94 70349.30 522.20 o 3 1 0 12908.15 13242.60 195.71 o 5 1 0 11308.29 11913.85 220.33 o 7 1 0 1912.05 1733.72 39.50 o 9 1 0 1318.75 1279.66 65.79 o 0 2 0 10063.23 10501.20 104.34 o 2 2 0 1229.38 1207.49 17.51 o 4 2 0 0.74 -9.09 10.42 o 6 2 0 4509.38 4446.98 64.46 o 8 2 0 1054.00 825.48 54.51 o 10 2 0 64.48 89.20 48.58 o 1 3 0 11735.69 11743.53 105.20 o 3 3 0 37643.87 39521.98 222.18 o 5 3 0 6694.66 6807.46 78.03 o 7 3 0 1773.75 1804.38 77.17 o 9 3 0 2264.21 2396.47 97.06 o 0 4 0 30741.35 31513.70 512.37 o 2 4 0 19675.32 20003.79 172.01 o 4 4 0 21906.77 22273.25 177.62 o 6 4 0 2833.98 2736.32 142.24 o 8 4 0 666.48 732.35 56.16 o 10 4 0 767.88 643.68 60.42 o 1 5 0 19.16 33.07 9.00 o 3 5 0 68.85 81.32 19.31 o 5 5 0 4081.22 4148.15 76.32 o 7 5 0 314.11 414.50 60.77 o 9 5 0 29.69 -9.44 20.12 o 0 6 0 641.00 637.85 36.38 o 2 6 0 12992.55 13484.72 142.75 o 4 6 0 2079.08 1973.12 52.59 o 6 6 0 2.94 17.12 14.49 o 8 6 0 4201.97 4084.22 127.50 o 1 7 0 15376.00 15774.29 160.99 o 3 7 0 3732.82 3702.16 72.90 o 5 7 0 5607.13 5241.43 135.19 o 7 7 0 2517.09 2371.10 88.69 o 9 7 0 2445.94 2365.91 104.09 o 0 8 0 18354.44 18948.31 255.49 o 2 8 0 1765.17 1658.13 67.65 o 4 8 0 3038.23 2785.50 90.48 o 6 8 0 2787.01 2816.85 75.22 o 8 8 0 220.22 183.24 40.58 o 1 9 0 43.09 29.14 15.06 o 3 9 0 1439.68 1479.81 52.67 o 5 9 0 1597.13 1632.78 64.58 o 7 9 0 37.51 8.30 31.49 o 0 10 0 2495.73 2400.12 117.35 o 2 10 0 55.46 48.53 18.05 o 4 10 0 1378.49 1399.93 55.28 o 6 10 0 2563.27 2421.22 75.67 o 1 11 0 103.92 100.09 29.38 o 3 11 0 5655.37 5580.22 148.78 o 5 11 0 1750.96 1785.43 78.21 o 7 11 0 1162.14 1274.14 114.52 o 0 12 0 382.36 377.83 65.77 o 2 12 0 1634.09 1536.39 106.75 o 4 12 0 533.76 518.00 42.67 o 6 12 0 481.04 433.49 39.84 o 1 13 0 22.27 6.36 25.43 o 3 13 0 47.05 55.28 28.79 o 5 13 0 59.24 58.25 18.89 o 0 14 0 962.35 923.19 100.35 o 2 14 0 19.30 -0.51 30.29 o 4 14 0 515.17 637.86 67.77 o 1 15 0 442.29 573.73 61.96 o -9 1 1 458.80 485.13 60.27 o -7 1 1 3310.10 3153.06 71.16 o -5 1 1 16071.37 16096.76 134.21 o -3 1 1 20.25 29.91 7.06 o -1 1 1 26861.54 29607.53 161.05 o 1 1 1 11045.01 11950.51 70.13 o 3 1 1 1338.47 1310.15 37.20 o 5 1 1 18197.82 18203.01 215.83 o 7 1 1 1896.76 1775.52 44.48 o 9 1 1 983.70 868.71 66.97 o -10 2 1 640.97 720.68 83.76 o -8 2 1 2921.20 2820.14 153.93 o -6 2 1 7011.37 7227.52 84.77 o -4 2 1 10640.51 10125.20 89.86 o -2 2 1 47228.67 48748.52 260.24 o 0 2 1 31349.24 32449.15 197.05 o 2 2 1 18002.05 18413.49 125.83 o 4 2 1 3278.64 2813.70 50.20 o 6 2 1 8855.77 8792.53 96.56 o 8 2 1 2501.18 2407.65 87.00 o 10 2 1 1355.83 1555.90 110.95 o -9 3 1 2610.99 2376.62 151.43 o -7 3 1 1328.65 1241.31 46.13 o -5 3 1 1958.22 1987.36 38.27 o -3 3 1 1811.44 1480.22 22.65 o -1 3 1 5696.23 6197.04 67.47 o 1 3 1 560.92 523.11 20.06 o 3 3 1 21817.01 22459.67 137.56 o 5 3 1 399.15 419.27 19.58 o 7 3 1 2290.73 2289.21 247.09 o 9 3 1 730.37 702.11 57.16 o -10 4 1 39.60 42.04 26.84 o -8 4 1 272.24 313.51 42.05 o -6 4 1 61.47 59.19 20.32 o -4 4 1 5147.41 5469.80 52.88 o -2 4 1 5545.50 5308.02 69.70 o 0 4 1 1494.51 1400.05 26.69 o 2 4 1 5316.49 5287.46 70.67 o 4 4 1 3431.91 3491.89 47.68 o 6 4 1 6.20 -5.84 15.25 o 8 4 1 1453.63 1304.21 98.76 o 10 4 1 25.18 26.46 25.45 o -9 5 1 6795.31 6823.35 241.09 o -7 5 1 534.15 582.14 63.47 o -5 5 1 3334.10 3303.02 67.24 o -3 5 1 44701.96 46627.54 356.77 o -1 5 1 3890.04 3767.45 36.28 o 1 5 1 17449.40 18255.09 134.16 o 3 5 1 20026.32 20234.58 188.41 o 5 5 1 1032.77 1045.14 39.64 o 7 5 1 6241.96 5885.73 132.43 o 9 5 1 2547.10 2586.33 104.02 o -8 6 1 1997.45 2194.75 92.45 o -6 6 1 9582.50 9425.53 131.62 o -4 6 1 6297.02 6307.00 95.93 o -2 6 1 8570.76 8546.34 106.11 o 0 6 1 27682.65 28099.37 196.46 o 2 6 1 4079.57 3841.72 67.35 o 4 6 1 11109.45 10704.44 132.59 o 6 6 1 3919.69 3722.65 102.70 o 8 6 1 207.13 198.91 50.38 o -9 7 1 1337.79 1062.61 76.11 o -7 7 1 128.86 101.55 24.03 o -5 7 1 3343.08 3186.96 107.10 o -3 7 1 689.75 673.47 32.22 o -1 7 1 4097.90 3922.70 46.40 o 1 7 1 498.55 450.80 26.58 o 3 7 1 205.74 191.36 26.49 o 5 7 1 4189.79 4032.31 83.85 o 7 7 1 15.65 -17.16 18.52 o 9 7 1 5.53 -6.78 21.08 o -8 8 1 1.80 -8.61 24.29 o -6 8 1 2811.83 2881.19 78.67 o -4 8 1 2.39 -0.29 14.04 o -2 8 1 1922.32 1864.59 52.80 o 0 8 1 5957.12 5683.35 71.22 o 2 8 1 453.42 450.96 30.08 o 4 8 1 829.45 766.63 39.86 o 6 8 1 1728.82 1758.18 60.52 o 8 8 1 362.20 244.29 58.77 o -7 9 1 2240.71 2291.36 123.50 o -5 9 1 3384.16 3329.00 81.36 o -3 9 1 2637.56 2539.82 66.90 o -1 9 1 2350.57 2055.66 55.52 o 1 9 1 8258.38 8098.33 115.80 o 3 9 1 2206.32 2127.74 61.47 o 5 9 1 2842.09 2977.95 77.99 o 7 9 1 1105.23 1156.41 53.02 o -6 10 1 1057.41 954.25 43.73 o -4 10 1 1939.08 1853.93 62.06 o -2 10 1 2674.64 2502.25 67.79 o 0 10 1 242.47 202.63 34.16 o 2 10 1 4208.18 3961.32 85.31 o 4 10 1 325.23 303.01 52.93 o 6 10 1 8.23 31.70 24.29 o -7 11 1 16.50 -9.68 31.55 o -5 11 1 7.44 -12.45 12.45 o -3 11 1 8.13 17.57 18.74 o -1 11 1 1584.57 1469.43 71.23 o 1 11 1 78.52 52.84 25.51 o 3 11 1 787.34 792.19 55.40 o 5 11 1 146.60 137.81 31.60 o 7 11 1 22.32 40.82 33.78 o -6 12 1 49.77 78.29 19.81 o -4 12 1 1207.31 1185.56 47.78 o -2 12 1 5082.13 5166.01 137.05 o 0 12 1 203.15 200.54 36.33 o 2 12 1 3914.98 3939.98 120.54 o 4 12 1 1157.27 1068.11 85.34 o 6 12 1 407.08 424.01 42.75 o -5 13 1 542.69 552.50 38.92 o -3 13 1 3938.87 4102.90 129.54 o -1 13 1 1653.94 1602.26 80.83 o 1 13 1 1015.35 1166.32 121.15 o 3 13 1 3147.97 3185.70 113.03 o 5 13 1 355.33 384.93 40.38 o -4 14 1 10.87 60.22 29.03 o -2 14 1 2477.70 2446.66 155.93 o 0 14 1 859.18 890.32 70.77 o 2 14 1 1.07 -9.60 24.39 o 4 14 1 85.19 147.91 36.35 o -1 15 1 95.80 163.20 58.97 o 1 15 1 141.42 156.60 37.76 o -8 0 2 701.29 769.50 48.96 o -6 0 2 22471.69 23115.77 269.32 o -4 0 2 6850.05 7071.35 106.38 o -2 0 2 47409.89 48816.41 415.65 o 0 0 2 14220.67 16119.96 207.71 o 2 0 2 2458.34 2712.38 67.97 o 4 0 2 31.19 171.72 28.79 o 6 0 2 11783.09 11966.43 245.89 o 8 0 2 2332.81 2352.78 79.95 o -9 1 2 1672.32 1640.05 73.84 o -7 1 2 953.51 880.15 34.13 o -5 1 2 7604.64 7684.31 74.24 o -3 1 2 3169.52 3227.89 51.43 o -1 1 2 842.26 837.67 11.01 o 1 1 2 12802.67 14218.92 95.52 o 3 1 2 6872.38 6856.90 95.35 o 5 1 2 47.81 -6.53 14.29 o 7 1 2 2716.37 2715.95 81.00 o 9 1 2 3292.55 3266.28 103.54 o -10 2 2 95.56 143.06 32.85 o -8 2 2 59.47 13.66 20.87 o -6 2 2 4789.30 4846.03 61.54 o -4 2 2 9345.47 10456.92 84.53 o -2 2 2 345.18 371.36 12.82 o 0 2 2 2613.66 2866.18 25.69 o 2 2 2 15769.70 17632.69 105.35 o 4 2 2 11077.05 12018.83 122.65 o 6 2 2 440.96 423.23 38.49 o 8 2 2 1120.99 1053.73 85.66 o 10 2 2 392.55 443.77 49.69 o -9 3 2 1843.77 1896.91 84.35 o -7 3 2 2391.50 2090.12 78.18 o -5 3 2 5853.00 6093.22 65.00 o -3 3 2 4759.59 4283.11 41.84 o -1 3 2 2478.19 2263.46 26.66 o 1 3 2 8654.23 10020.55 78.40 o 3 3 2 26263.52 27235.24 159.05 o 5 3 2 2632.88 2525.03 48.31 o 7 3 2 6268.03 5941.44 126.19 o 9 3 2 877.34 926.75 63.68 o -10 4 2 992.04 1271.83 107.55 o -8 4 2 4488.31 4238.03 123.19 o -6 4 2 3038.14 2834.87 81.27 o -4 4 2 14347.66 13954.10 132.02 o -2 4 2 14061.90 14462.18 149.35 o 0 4 2 90.70 50.13 7.88 o 2 4 2 28217.91 28358.84 228.40 o 4 4 2 3125.75 3082.17 32.24 o 6 4 2 5405.30 5147.09 113.70 o 8 4 2 3215.06 3305.48 101.74 o -9 5 2 809.21 710.89 83.76 o -7 5 2 445.23 373.09 42.76 o -5 5 2 3414.07 3239.40 101.20 o -3 5 2 1075.25 1213.73 36.99 o -1 5 2 8076.90 8053.10 74.64 o 1 5 2 502.60 450.39 12.75 o 3 5 2 4751.22 4792.34 141.10 o 5 5 2 5473.47 5365.36 90.85 o 7 5 2 475.38 416.52 56.17 o 9 5 2 96.02 130.15 31.38 o -8 6 2 271.98 279.20 42.00 o -6 6 2 83.60 63.73 15.89 o -4 6 2 404.88 324.82 24.45 o -2 6 2 3399.39 3439.24 65.59 o 0 6 2 218.20 197.45 11.88 o 2 6 2 6238.87 6465.15 91.33 o 4 6 2 270.62 243.95 24.07 o 6 6 2 18.63 22.28 20.49 o 8 6 2 1498.95 1501.47 72.95 o -9 7 2 35.80 -4.19 20.66 o -7 7 2 5066.02 4973.47 326.75 o -5 7 2 1030.95 1005.31 43.14 o -3 7 2 5740.84 5857.63 113.67 o -1 7 2 23157.71 23242.78 174.86 o 1 7 2 4718.27 4720.65 56.21 o 3 7 2 8355.86 8392.02 116.45 o 5 7 2 4829.52 4677.92 91.36 o 7 7 2 2057.45 2029.96 83.46 o 9 7 2 1701.40 1771.70 91.66 o -8 8 2 345.50 367.97 80.26 o -6 8 2 5463.86 5221.21 89.56 o -4 8 2 452.54 462.23 35.16 o -2 8 2 8662.11 8387.25 215.42 o 0 8 2 19099.08 19783.09 158.99 o 2 8 2 2510.03 2479.85 63.76 o 4 8 2 3201.66 3005.81 73.40 o 6 8 2 2521.23 2511.23 72.59 o 8 8 2 113.98 112.91 30.92 o -7 9 2 19.14 40.31 23.34 o -5 9 2 119.15 140.67 20.27 o -3 9 2 2210.43 2120.97 61.60 o -1 9 2 575.68 555.18 27.13 o 1 9 2 966.30 891.87 39.51 o 3 9 2 0.60 -13.35 18.08 o 5 9 2 0.50 -14.28 14.28 o 7 9 2 415.35 363.45 36.45 o -6 10 2 1675.09 1700.39 54.87 o -4 10 2 67.01 86.15 17.32 o -2 10 2 3639.03 3617.14 77.36 o 0 10 2 3633.66 3528.54 210.31 o 2 10 2 853.48 857.61 44.24 o 4 10 2 7023.30 6823.06 122.01 o 6 10 2 356.38 405.03 38.13 o -7 11 2 780.41 850.71 170.42 o -5 11 2 1305.01 1319.72 49.17 o -3 11 2 3063.26 2984.93 67.29 o -1 11 2 2618.31 2516.60 91.06 o 1 11 2 2968.72 2993.28 101.05 o 3 11 2 16862.78 16568.63 206.38 o 5 11 2 19.85 29.16 19.89 o 7 11 2 2300.68 2572.75 117.95 o -6 12 2 297.60 306.68 45.29 o -4 12 2 1081.17 1076.87 47.03 o -2 12 2 578.21 543.46 52.72 o 0 12 2 1041.81 1000.96 90.86 o 2 12 2 708.07 599.11 56.29 o 4 12 2 1205.26 1189.98 55.78 o 6 12 2 368.33 379.44 50.18 o -5 13 2 0.10 20.38 15.96 o -3 13 2 1999.61 2004.32 90.95 o -1 13 2 17.95 47.09 28.53 o 1 13 2 1008.33 1117.28 71.28 o 3 13 2 38.40 52.49 32.39 o 5 13 2 95.02 88.03 24.64 o -4 14 2 143.99 224.68 73.57 o -2 14 2 3047.43 3371.27 120.93 o 0 14 2 822.55 983.85 75.27 o 2 14 2 2040.30 1973.90 92.91 o 4 14 2 684.19 791.07 68.20 o -1 15 2 1678.92 1681.32 88.83 o 1 15 2 475.77 474.14 75.67 o -9 1 3 709.49 752.97 55.69 o -7 1 3 5060.34 4951.65 78.16 o -5 1 3 4244.17 4207.82 51.74 o -3 1 3 6983.20 7035.12 58.54 o -1 1 3 11482.82 13290.33 73.30 o 1 1 3 66333.48 69474.18 448.51 o 3 1 3 6663.41 6551.14 93.48 o 5 1 3 20464.35 20810.78 239.96 o 7 1 3 459.16 425.81 36.89 o 9 1 3 621.52 700.96 53.43 o -10 2 3 1701.16 1548.70 112.35 o -8 2 3 1591.83 1499.23 69.51 o -6 2 3 9840.52 9900.81 111.94 o -4 2 3 26004.40 27533.72 173.29 o -2 2 3 18254.78 18931.85 111.06 o 0 2 3 51403.44 54995.43 288.76 o 2 2 3 22099.08 23068.47 156.37 o 4 2 3 13615.61 14073.44 176.97 o 6 2 3 11488.87 12071.56 142.57 o 8 2 3 1310.50 1324.92 63.20 o 10 2 3 1126.34 1205.11 70.03 o -9 3 3 2001.75 1989.39 86.94 o 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3 35100.33 37116.72 195.71 o 2 6 3 477.20 493.57 37.69 o 4 6 3 9749.65 9957.40 130.47 o 6 6 3 2067.74 1896.41 75.38 o 8 6 3 586.01 579.18 52.56 o -9 7 3 162.27 205.43 50.18 o -7 7 3 21.31 -0.04 19.27 o -5 7 3 159.73 171.04 20.49 o -3 7 3 129.76 128.52 16.74 o -1 7 3 6740.49 6928.62 69.30 o 1 7 3 1017.71 1065.57 22.93 o 3 7 3 530.17 514.22 31.10 o 5 7 3 2182.06 2102.99 62.37 o 7 7 3 22.54 19.81 22.53 o 9 7 3 35.87 12.99 35.98 o -8 8 3 1163.43 1051.05 72.23 o -6 8 3 3559.60 3487.69 86.90 o -4 8 3 452.43 448.03 40.31 o -2 8 3 3797.18 3578.24 62.38 o 0 8 3 1187.22 985.91 25.28 o 2 8 3 280.77 287.21 29.28 o 4 8 3 4217.97 4028.69 85.74 o 6 8 3 1215.92 1198.31 51.80 o 8 8 3 89.96 151.52 47.58 o -7 9 3 2549.72 2393.22 99.94 o -5 9 3 3257.69 3279.24 75.91 o -3 9 3 3653.35 3703.06 69.48 o -1 9 3 8809.31 8576.78 101.10 o 1 9 3 4309.30 4242.86 107.03 o 3 9 3 8231.82 8143.36 170.43 o 5 9 3 3520.21 3652.21 88.38 o 7 9 3 792.28 851.29 63.55 o -6 10 3 479.11 441.14 48.22 o -4 10 3 3614.94 3471.21 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