#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214273.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_2214273_Fobs loop_ _publ_author_name 'Cao, Ming-Lei' 'Fang, Xin' 'Zhang, Yan-Jun' 'Yu, Hai-Yang' 'Wang, Jun-Dong' _publ_section_title ; Bis[iodidobis(1,10-phenanthroline-\k^2^N,N')copper(II)] tetraiodidocadmate(II) ; _journal_coeditor_code IM2017 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1782 _journal_volume 63 _journal_year 2007 _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 90.991 _cell_angle_gamma 90.000 _cell_length_a 21.0726 _cell_length_b 15.4727 _cell_length_c 15.5907 _exptl_crystal_F_000 3200.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file im2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 951.18 _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 45251.78 42057.27 1401.34 o 6 0 0 105576.47 115961.35 5592.22 o 8 0 0 130904.81 142249.44 7398.74 o 10 0 0 12416.20 11150.72 408.06 o 12 0 0 94504.02 95852.98 4750.38 o 14 0 0 523712.06 543574.88 48080.46 o 16 0 0 1046.78 1118.93 186.06 o 18 0 0 6281.57 6911.30 462.65 o 20 0 0 5188.23 5235.15 416.10 o 22 0 0 20101.12 19515.47 1105.60 o 24 0 0 187.98 379.21 189.62 o 26 0 0 13433.82 14519.91 1056.43 o 3 1 0 153803.17 154189.38 5368.56 o 5 1 0 84158.52 91651.47 2828.25 o 7 1 0 103890.23 104961.51 3493.37 o 9 1 0 412.68 1041.46 233.28 o 11 1 0 340486.97 353462.28 18333.51 o 13 1 0 2978.10 3046.26 293.32 o 15 1 0 10027.76 11150.84 436.79 o 17 1 0 49423.75 51505.10 1941.86 o 19 1 0 48525.43 49914.92 1819.15 o 21 1 0 18488.05 19258.38 757.66 o 23 1 0 2929.92 3088.67 249.60 o 25 1 0 29457.03 30563.18 1159.84 o 27 1 0 52.77 283.07 140.30 o 2 2 0 92274.55 93234.05 2204.32 o 4 2 0 135214.97 132948.17 4046.51 o 6 2 0 18533.47 16232.86 356.22 o 8 2 0 17650.41 19108.60 1001.21 o 10 2 0 13426.11 13003.40 340.27 o 12 2 0 2035.66 1658.53 126.66 o 14 2 0 27155.39 27606.24 878.01 o 16 2 0 134154.09 135065.23 5664.29 o 18 2 0 31057.68 31501.14 1115.04 o 20 2 0 1910.45 2142.86 188.06 o 22 2 0 251.26 401.58 100.65 o 24 2 0 1529.60 1614.34 187.81 o 26 2 0 3554.66 3679.13 300.22 o 1 3 0 12855.53 10756.97 199.09 o 3 3 0 27941.96 28183.80 516.00 o 5 3 0 105062.65 113608.69 3391.62 o 7 3 0 245373.63 243557.55 9585.82 o 9 3 0 39027.97 39228.80 969.20 o 11 3 0 268.04 795.81 215.09 o 13 3 0 35473.76 35009.59 1026.52 o 15 3 0 1.98 102.51 52.27 o 17 3 0 29600.00 27654.24 900.64 o 19 3 0 30526.96 31538.38 1103.02 o 21 3 0 7051.86 7446.71 359.85 o 23 3 0 5686.77 5561.83 323.40 o 25 3 0 360.15 417.19 136.43 o 27 3 0 12000.74 14167.57 737.27 o 0 4 0 148408.89 135423.89 5291.60 o 2 4 0 2595.21 3132.02 101.74 o 4 4 0 24545.45 23540.67 462.18 o 6 4 0 11.90 261.37 39.36 o 8 4 0 35336.90 38660.07 933.64 o 10 4 0 17109.22 14540.83 359.48 o 12 4 0 8347.34 8875.25 240.12 o 14 4 0 27018.05 26728.17 751.44 o 16 4 0 959.35 1135.90 101.98 o 18 4 0 1059.16 1206.07 137.64 o 20 4 0 5875.32 6168.53 328.50 o 22 4 0 9501.25 9801.67 502.93 o 24 4 0 7551.94 8244.13 449.18 o 26 4 0 1359.59 1329.95 187.92 o 1 5 0 131544.02 132113.19 3698.81 o 3 5 0 472.65 427.25 31.85 o 5 5 0 159582.00 164619.81 5134.59 o 7 5 0 220039.89 233792.22 9204.48 o 9 5 0 133556.25 141304.00 4820.98 o 11 5 0 504.76 873.31 67.89 o 13 5 0 36036.14 33671.57 935.13 o 15 5 0 22681.04 22061.67 644.40 o 17 5 0 38.59 226.85 73.78 o 19 5 0 18692.57 18998.52 857.27 o 21 5 0 11022.45 11206.48 484.91 o 23 5 0 19527.74 19883.13 815.82 o 25 5 0 15.48 98.24 91.95 o 0 6 0 80734.63 80663.74 2746.89 o 2 6 0 3745.87 3572.28 92.12 o 4 6 0 54788.07 58314.64 1906.62 o 6 6 0 150393.89 156655.30 4939.65 o 8 6 0 172581.14 185820.11 6901.75 o 10 6 0 3152.64 3086.68 130.55 o 12 6 0 193.95 439.11 57.32 o 14 6 0 43986.27 44550.56 1602.71 o 16 6 0 6.88 299.18 79.56 o 18 6 0 12742.99 12620.85 466.10 o 20 6 0 52223.75 50593.13 1793.91 o 22 6 0 16613.08 17298.48 695.66 o 24 6 0 267.34 418.40 120.41 o 26 6 0 2108.15 2281.46 248.43 o 1 7 0 1142.01 1271.76 134.47 o 3 7 0 16.96 429.72 37.40 o 5 7 0 24532.32 25526.85 1141.87 o 7 7 0 18.16 487.63 116.17 o 9 7 0 2602.94 2609.16 167.96 o 11 7 0 56245.48 57267.32 1656.17 o 13 7 0 478.61 907.36 90.60 o 15 7 0 2325.83 2323.54 147.53 o 17 7 0 5386.05 4794.08 237.56 o 19 7 0 32990.30 31464.38 1132.16 o 21 7 0 812.09 852.85 127.60 o 23 7 0 1294.91 1271.37 151.72 o 25 7 0 17289.90 17898.13 1250.59 o 0 8 0 469200.97 464798.94 37064.49 o 2 8 0 1623.28 1770.70 95.03 o 4 8 0 3329.72 4209.55 122.97 o 6 8 0 560.00 931.78 118.73 o 8 8 0 50.96 404.00 44.02 o 10 8 0 214.92 413.42 49.47 o 12 8 0 10841.14 9957.74 318.47 o 14 8 0 62831.25 59746.30 1916.13 o 16 8 0 2490.11 2190.83 211.80 o 18 8 0 96.38 313.34 119.00 o 20 8 0 573.13 944.92 117.17 o 22 8 0 1286.27 1083.46 129.43 o 24 8 0 1214.63 1445.48 213.81 o 1 9 0 97170.47 103822.50 2883.80 o 3 9 0 159396.34 162204.48 4888.85 o 5 9 0 44018.63 43770.42 1665.06 o 7 9 0 36785.18 35137.82 1742.12 o 9 9 0 25551.63 25316.15 1372.08 o 11 9 0 58708.59 59043.41 2236.35 o 13 9 0 4819.86 5121.22 221.86 o 15 9 0 31772.50 32835.45 1251.39 o 17 9 0 74119.84 71164.70 2972.01 o 19 9 0 4325.53 4435.82 227.27 o 21 9 0 5750.45 6201.43 337.03 o 23 9 0 771.95 753.99 128.03 o 0 10 0 54671.74 53142.14 2201.20 o 2 10 0 43947.62 45743.18 1083.80 o 4 10 0 14187.98 14983.97 498.32 o 6 10 0 9080.38 9520.74 503.07 o 8 10 0 19450.48 20619.67 876.57 o 10 10 0 5737.36 6066.03 439.15 o 12 10 0 54.20 404.51 119.08 o 14 10 0 16730.50 17305.09 639.44 o 16 10 0 27791.94 25843.46 1089.81 o 18 10 0 815.35 790.31 95.65 o 20 10 0 311.33 425.84 98.19 o 22 10 0 915.37 1150.67 146.29 o 1 11 0 167881.08 171613.73 6272.98 o 3 11 0 1956.83 2123.75 91.55 o 5 11 0 138.42 375.29 38.93 o 7 11 0 4036.53 4543.31 145.19 o 9 11 0 1468.98 1322.14 93.11 o 11 11 0 106.24 383.14 95.71 o 13 11 0 84646.93 83217.06 5195.90 o 15 11 0 37368.72 37576.51 1606.14 o 17 11 0 3264.40 3222.75 188.82 o 19 11 0 3571.87 3520.09 232.06 o 21 11 0 92.49 183.59 76.10 o 0 12 0 15447.74 15555.90 483.09 o 2 12 0 29072.68 29802.32 716.73 o 4 12 0 5314.92 5616.94 208.65 o 6 12 0 16910.73 16886.77 634.28 o 8 12 0 2483.21 2678.18 106.71 o 10 12 0 44437.24 44697.38 3317.74 o 12 12 0 48136.85 45051.96 3640.38 o 14 12 0 6023.99 5939.63 402.46 o 16 12 0 8112.15 8309.18 659.03 o 18 12 0 4629.51 4409.06 345.08 o 20 12 0 9979.21 10141.66 650.02 o 1 13 0 19222.95 21006.60 458.46 o 3 13 0 25324.18 25179.20 577.65 o 5 13 0 77.28 179.34 47.51 o 7 13 0 2532.79 2809.19 103.21 o 9 13 0 3723.85 3941.69 236.48 o 11 13 0 2944.14 3479.23 168.25 o 13 13 0 16668.09 14883.17 1144.09 o 15 13 0 530.98 501.70 92.65 o 17 13 0 23958.11 22610.94 2161.31 o 19 13 0 366.98 322.65 116.21 o 0 14 0 5757.37 5323.08 210.05 o 2 14 0 20417.87 20388.09 458.90 o 4 14 0 9777.06 10264.62 264.84 o 6 14 0 94042.28 99188.09 3064.74 o 8 14 0 86489.30 87635.34 2828.69 o 10 14 0 2022.13 1658.07 104.76 o 12 14 0 2148.22 2337.09 163.51 o 14 14 0 4910.00 4558.39 366.92 o 16 14 0 11170.04 12138.05 1039.32 o 18 14 0 2572.69 2645.06 300.46 o 1 15 0 14233.92 14643.60 374.28 o 3 15 0 3159.52 3644.41 114.96 o 5 15 0 21896.51 22108.53 583.73 o 7 15 0 12296.34 12335.18 341.75 o 9 15 0 8884.77 9114.17 336.51 o 11 15 0 2.85 113.72 41.76 o 13 15 0 14077.80 13808.40 1152.01 o 15 15 0 144.57 222.85 66.54 o 17 15 0 3352.96 3298.50 298.72 o 0 16 0 4480.96 4693.41 210.85 o 2 16 0 160.51 232.53 48.26 o 4 16 0 3210.50 3702.34 158.24 o 6 16 0 85.40 159.40 47.63 o 8 16 0 7910.71 8100.51 337.45 o 10 16 0 9542.77 9489.66 401.86 o 12 16 0 55.23 115.21 43.56 o 14 16 0 800.66 1147.96 142.48 o 16 16 0 557.34 388.01 98.29 o 1 17 0 3440.29 3573.17 136.12 o 3 17 0 6291.12 6352.49 177.69 o 5 17 0 574.84 896.29 68.17 o 7 17 0 10025.54 10550.85 405.44 o 9 17 0 34.59 160.80 54.02 o 11 17 0 5.31 48.75 41.15 o 13 17 0 108.58 167.79 85.14 o 0 18 0 3687.49 4127.56 336.37 o 2 18 0 6.32 128.65 33.87 o 4 18 0 4288.27 4310.32 219.05 o 6 18 0 154.12 318.70 87.57 o 8 18 0 718.30 684.17 138.80 o 10 18 0 471.77 538.62 109.84 o 12 18 0 590.85 576.14 117.67 o 1 19 0 19383.58 19428.50 1050.38 o 3 19 0 394.35 313.95 60.61 o 5 19 0 117.45 140.56 61.23 o 7 19 0 15397.11 15460.99 702.03 o 0 20 0 10708.31 10311.83 885.01 o 2 20 0 19169.92 20034.43 1081.02 o -27 1 1 6241.16 7597.91 503.48 o -25 1 1 4082.56 5066.11 399.07 o -23 1 1 2517.61 2798.55 266.43 o -21 1 1 14024.52 14759.12 647.71 o -19 1 1 8209.43 8443.91 377.22 o -17 1 1 30808.61 31849.54 1286.74 o -15 1 1 88793.13 94720.20 3636.36 o -13 1 1 115211.13 118765.05 4691.16 o -11 1 1 79150.07 76533.27 2548.44 o -9 1 1 22102.63 24655.19 640.31 o -7 1 1 97703.66 107769.78 3681.60 o -5 1 1 8510.97 9161.00 275.06 o -3 1 1 164520.63 177735.88 6576.07 o 3 1 1 244276.38 247158.14 8203.94 o 5 1 1 874.81 2078.93 296.65 o 7 1 1 11202.24 9908.90 233.93 o 9 1 1 5294.22 4945.48 133.33 o 11 1 1 50.80 614.41 132.91 o 13 1 1 7717.03 7731.18 284.10 o 15 1 1 48400.13 48150.60 1622.66 o 17 1 1 46031.48 46686.54 1657.30 o 19 1 1 5862.63 6448.46 386.66 o 21 1 1 675.98 652.03 132.65 o 23 1 1 1131.63 1371.42 155.21 o 25 1 1 45.31 166.89 85.45 o 27 1 1 7.31 102.91 81.22 o -26 2 1 221.87 243.63 116.07 o -24 2 1 184.74 207.49 98.37 o -22 2 1 1022.75 1206.97 217.24 o -20 2 1 889.09 855.83 132.90 o -18 2 1 781.33 1341.52 299.92 o -16 2 1 10065.58 11076.92 553.64 o -14 2 1 155017.61 169865.84 7451.31 o -12 2 1 25234.74 24910.72 775.59 o -10 2 1 4701.93 5343.01 475.93 o -8 2 1 4550.16 4706.20 180.66 o -6 2 1 7831.18 8251.65 213.65 o -4 2 1 47287.38 51517.04 1353.07 o -2 2 1 138223.75 132711.89 3890.78 o 2 2 1 15081.64 15951.58 411.63 o 4 2 1 24135.62 26864.51 482.27 o 6 2 1 6516.41 5560.50 182.73 o 8 2 1 9963.43 10090.31 203.91 o 10 2 1 89311.51 93638.27 3182.77 o 12 2 1 126529.82 125922.54 4802.02 o 14 2 1 59170.50 61521.27 2004.55 o 16 2 1 45107.75 43753.07 1684.31 o 18 2 1 7255.62 7158.85 316.15 o 20 2 1 4461.82 4930.95 263.49 o 22 2 1 3378.94 3579.47 234.96 o 24 2 1 20683.71 20556.56 894.77 o 26 2 1 16026.76 16562.26 716.49 o -27 3 1 11.35 121.23 116.33 o -25 3 1 8528.09 8903.00 501.94 o -23 3 1 5982.24 6409.59 405.35 o -21 3 1 16219.88 16091.00 702.89 o -19 3 1 1989.60 2451.87 367.24 o -17 3 1 38621.34 37438.15 1263.60 o -15 3 1 7352.50 7134.69 322.22 o -13 3 1 1460.62 1464.78 114.18 o -11 3 1 6380.31 6117.88 200.88 o -9 3 1 110736.99 110963.47 3915.78 o -7 3 1 12825.72 13203.96 360.61 o -5 3 1 94110.23 95965.12 2722.98 o -3 3 1 416581.94 415013.16 18670.93 o -1 3 1 129865.59 117839.41 3041.84 o 1 3 1 4229.13 4580.88 57.42 o 3 3 1 71138.87 81609.13 1913.51 o 5 3 1 577321.44 579850.81 27369.88 o 7 3 1 4780.93 5812.72 133.09 o 9 3 1 94636.23 91287.33 2699.27 o 11 3 1 206022.16 213556.59 8437.49 o 13 3 1 400.46 1262.55 112.49 o 15 3 1 797.23 926.24 80.73 o 17 3 1 25952.67 25762.47 772.18 o 19 3 1 141642.88 150978.38 6273.72 o 21 3 1 3368.19 3566.18 262.86 o 23 3 1 13848.41 14843.54 572.09 o 25 3 1 16623.37 17573.43 713.89 o 27 3 1 485.17 447.72 179.78 o -26 4 1 577.27 690.84 169.29 o -24 4 1 15147.28 15652.88 785.97 o -22 4 1 11122.02 10467.91 495.53 o -20 4 1 40364.53 41864.57 1581.87 o -18 4 1 27397.24 26701.18 827.91 o -16 4 1 2875.45 2809.11 149.92 o -14 4 1 281853.03 291005.44 15051.15 o -12 4 1 33862.70 33887.67 1014.27 o -10 4 1 81951.23 86827.73 2588.45 o -8 4 1 199658.47 225833.98 8883.36 o -6 4 1 246479.67 244952.16 9653.09 o -4 4 1 195137.72 182108.55 6346.67 o -2 4 1 80818.01 82763.05 1963.01 o 0 4 1 483446.59 485957.69 18198.00 o 2 4 1 102665.55 94313.94 2528.48 o 4 4 1 41953.35 44059.70 884.25 o 6 4 1 43452.28 47952.05 1061.70 o 8 4 1 182044.22 184006.02 6723.92 o 10 4 1 27143.87 27273.63 680.29 o 12 4 1 3446.20 2298.33 110.81 o 14 4 1 21117.45 19953.72 549.40 o 16 4 1 91275.77 92432.05 3150.16 o 18 4 1 142.10 342.28 78.40 o 20 4 1 4133.66 4406.79 232.38 o 22 4 1 21023.98 21675.65 781.09 o 24 4 1 404.64 458.39 129.96 o 26 4 1 825.94 1122.47 178.63 o -25 5 1 12288.64 13292.36 593.27 o -23 5 1 28768.12 30251.69 1233.30 o -21 5 1 34678.75 36510.30 1330.90 o -19 5 1 24473.25 25599.18 920.69 o -17 5 1 19768.04 19657.45 617.56 o -15 5 1 923.42 1415.59 377.57 o -13 5 1 16062.90 16690.31 510.07 o -11 5 1 81572.42 80013.62 2425.93 o -9 5 1 233914.09 236687.89 9598.20 o -7 5 1 198390.75 198580.48 7403.40 o -5 5 1 29489.34 31360.88 745.45 o -3 5 1 32653.76 31000.61 661.56 o -1 5 1 26546.98 23152.32 402.06 o 1 5 1 70165.48 67055.41 1638.60 o 3 5 1 44423.43 39756.98 1192.07 o 5 5 1 399600.44 389551.06 16321.31 o 7 5 1 86106.59 92041.58 2430.88 o 9 5 1 3747.61 4125.30 123.66 o 11 5 1 1378.53 1858.98 232.96 o 13 5 1 13833.21 11911.68 335.65 o 15 5 1 18630.84 17969.12 488.44 o 17 5 1 5141.08 5245.01 234.04 o 19 5 1 89931.38 88040.72 3160.19 o 21 5 1 32.54 67.99 64.21 o 23 5 1 84.04 179.19 93.66 o 25 5 1 76.09 244.44 98.36 o -26 6 1 1667.44 2037.17 226.31 o -24 6 1 302.93 334.40 115.37 o -22 6 1 11684.30 11444.17 565.96 o -20 6 1 6498.79 6532.78 342.78 o -18 6 1 5669.88 5341.84 281.05 o -16 6 1 6642.61 6679.98 248.08 o -14 6 1 79031.80 77646.39 2576.22 o -12 6 1 159777.00 162291.02 6088.76 o -10 6 1 133.15 597.34 141.62 o -8 6 1 93747.41 91651.88 2749.45 o -6 6 1 28095.20 28592.12 833.30 o -4 6 1 12268.90 15089.13 480.88 o -2 6 1 37165.14 33893.66 674.82 o 0 6 1 56014.40 52288.24 1097.66 o 2 6 1 370743.66 347594.66 13826.54 o 4 6 1 7917.08 8398.71 392.39 o 6 6 1 51785.68 50321.66 1564.75 o 8 6 1 1907.57 2468.69 152.26 o 10 6 1 67654.44 73167.65 2143.82 o 12 6 1 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