#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017623.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_2017623_Fobs loop_ _publ_author_name 'Sun, Yu-Hui' 'Du, Zi-Yi' 'Zhang, Shi-Yong' 'He, Yan-Fang' 'Zhou, Zhong-Gao' _publ_section_title ; Tris(1,10-phenanthroline-\k^2^N,N')cadmium(II) bis(perchlorate) 3.5-hydrate: a water chain stabilized by perchlorate anions ; _journal_coeditor_code SK3355 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m104 _journal_page_last m106 _journal_volume 66 _journal_year 2010 _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 121.348 _cell_angle_gamma 90.000 _cell_length_a 28.1954 _cell_length_b 19.6534 _cell_length_c 15.7245 _exptl_crystal_F_000 3704.00 _reflns_d_resolution_high 0.8163 _[local]_cod_data_source_file sk3355Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Cd(phen)3].2(ClO4) in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 830.48 _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 6 0 0 94572.27 102834.30 1629.20 o 8 0 0 194124.86 183427.69 3340.32 o 10 0 0 2217.79 2509.98 133.39 o 12 0 0 33512.88 35915.73 712.61 o 14 0 0 1345.49 1115.86 118.27 o 16 0 0 69553.34 68319.43 1274.12 o 18 0 0 2428.66 2669.87 193.84 o 20 0 0 303.38 257.90 95.29 o 22 0 0 726.64 525.85 125.60 o 24 0 0 13371.72 13118.83 483.39 o 26 0 0 18.84 32.05 95.69 o 28 0 0 2325.08 2526.80 264.08 o 3 1 0 18167.85 20061.84 512.80 o 5 1 0 6875.02 5928.53 111.25 o 7 1 0 8881.71 8850.39 210.74 o 9 1 0 5326.66 5017.03 151.97 o 11 1 0 65.10 9.76 28.74 o 13 1 0 1377.83 1854.96 97.00 o 15 1 0 1485.07 973.15 84.53 o 17 1 0 110.18 100.56 51.40 o 19 1 0 56.22 -15.36 46.90 o 21 1 0 9.22 3.02 52.29 o 23 1 0 963.75 939.51 112.78 o 25 1 0 46.04 69.49 66.76 o 27 1 0 6.45 12.19 68.07 o 29 1 0 85.66 -11.42 80.52 o 2 2 0 17380.73 18259.07 260.41 o 4 2 0 70792.59 80465.27 894.73 o 6 2 0 180804.98 185564.42 3032.13 o 8 2 0 24741.16 26635.54 317.67 o 10 2 0 1037.88 909.39 64.66 o 12 2 0 28061.94 27648.29 416.61 o 14 2 0 24664.18 24886.17 404.18 o 16 2 0 16327.61 16654.64 416.14 o 18 2 0 277.85 313.32 67.85 o 20 2 0 10812.64 11238.08 284.86 o 22 2 0 5669.86 5753.47 211.86 o 24 2 0 4711.79 4569.88 209.78 o 26 2 0 102.95 137.63 71.86 o 28 2 0 3202.34 3568.14 214.12 o 1 3 0 29131.55 33820.05 400.52 o 3 3 0 16176.29 15314.20 182.01 o 5 3 0 1233.60 1670.97 52.70 o 7 3 0 1016.56 1235.96 48.19 o 9 3 0 5967.02 5682.72 104.94 o 11 3 0 2584.37 2570.49 98.65 o 13 3 0 444.14 572.95 46.74 o 15 3 0 267.64 177.89 50.90 o 17 3 0 546.16 415.45 82.24 o 19 3 0 567.51 339.79 71.81 o 21 3 0 26.32 28.31 58.35 o 23 3 0 2581.15 2831.27 167.32 o 25 3 0 879.15 556.80 97.79 o 27 3 0 561.96 577.12 142.83 o 29 3 0 140.24 156.95 93.94 o 0 4 0 122473.09 126473.78 1968.84 o 2 4 0 364.20 547.87 31.50 o 4 4 0 97.34 180.62 28.15 o 6 4 0 439.97 333.12 36.96 o 8 4 0 41302.15 41125.12 459.95 o 10 4 0 5668.47 5306.11 108.32 o 12 4 0 27146.50 24532.78 289.34 o 14 4 0 640.22 804.56 57.27 o 16 4 0 22046.10 22528.84 399.63 o 18 4 0 2210.37 2107.01 127.47 o 20 4 0 6973.86 6500.97 216.93 o 22 4 0 111.45 149.99 67.21 o 24 4 0 6409.85 6342.03 234.83 o 26 4 0 828.68 855.60 119.30 o 28 4 0 957.95 947.84 128.99 o 1 5 0 24182.39 25114.94 333.56 o 3 5 0 12043.71 11088.53 159.09 o 5 5 0 45276.39 45979.59 555.31 o 7 5 0 4011.00 4408.59 110.15 o 9 5 0 10382.79 10714.86 171.69 o 11 5 0 23845.22 23161.17 304.59 o 13 5 0 20208.77 19874.08 258.16 o 15 5 0 6290.27 6523.26 187.83 o 17 5 0 1392.42 1522.01 109.13 o 19 5 0 226.55 229.21 67.91 o 21 5 0 4798.61 4097.58 184.92 o 23 5 0 4326.79 3941.75 194.85 o 25 5 0 439.81 478.55 99.23 o 27 5 0 440.43 380.15 102.80 o 0 6 0 37572.54 35405.23 507.60 o 2 6 0 10049.73 10335.97 155.52 o 4 6 0 77866.11 77025.99 727.86 o 6 6 0 81.11 39.39 29.54 o 8 6 0 19786.30 19996.30 299.86 o 10 6 0 2281.05 2231.74 89.28 o 12 6 0 30898.10 31892.44 401.28 o 14 6 0 370.90 518.60 62.78 o 16 6 0 6455.30 5885.60 185.13 o 18 6 0 2.55 1.58 49.87 o 20 6 0 15022.83 14265.53 334.66 o 22 6 0 298.90 259.53 78.84 o 24 6 0 4112.74 3987.25 204.43 o 26 6 0 192.95 149.31 83.24 o 28 6 0 870.14 835.12 128.89 o 1 7 0 325.77 486.67 31.66 o 3 7 0 44807.54 47313.68 526.16 o 5 7 0 11539.14 10046.16 167.22 o 7 7 0 515.94 415.30 54.89 o 9 7 0 13607.08 15414.41 232.92 o 11 7 0 25633.25 24259.70 378.05 o 13 7 0 15577.78 15098.76 242.47 o 15 7 0 6279.72 6633.60 220.50 o 17 7 0 172.70 138.85 59.25 o 19 7 0 8875.91 8537.82 247.02 o 21 7 0 6031.72 6213.11 222.29 o 23 7 0 3453.96 3370.15 186.88 o 25 7 0 705.64 698.63 128.50 o 27 7 0 1397.40 1504.53 155.16 o 0 8 0 3142.12 3266.77 103.96 o 2 8 0 1773.81 1586.14 55.43 o 4 8 0 44.47 174.82 35.79 o 6 8 0 32983.50 37459.69 450.32 o 8 8 0 15524.86 14658.34 361.18 o 10 8 0 1249.63 885.97 63.61 o 12 8 0 6838.09 6379.30 202.52 o 14 8 0 923.47 615.75 86.26 o 16 8 0 488.54 471.72 85.80 o 18 8 0 774.59 730.28 93.34 o 20 8 0 1188.29 1028.24 109.13 o 22 8 0 7.49 68.35 63.80 o 24 8 0 1856.43 1987.91 156.35 o 26 8 0 27.53 23.69 78.69 o 1 9 0 41923.01 45853.04 473.39 o 3 9 0 54937.43 52116.71 589.79 o 5 9 0 33707.09 30745.85 389.16 o 7 9 0 174.58 443.00 50.40 o 9 9 0 5795.08 5085.08 126.19 o 11 9 0 25990.32 26591.02 365.24 o 13 9 0 21990.22 23163.55 377.36 o 15 9 0 1936.26 1908.13 110.46 o 17 9 0 13.22 8.55 58.63 o 19 9 0 11612.44 11264.85 297.82 o 21 9 0 3415.42 3602.57 182.89 o 23 9 0 3378.66 3851.86 199.69 o 25 9 0 668.02 525.41 103.86 o 27 9 0 2275.81 2332.02 188.00 o 0 10 0 487.89 792.89 62.23 o 2 10 0 13665.14 15961.70 213.21 o 4 10 0 8667.48 9784.45 179.35 o 6 10 0 282.09 457.45 52.82 o 8 10 0 8618.50 7881.87 187.81 o 10 10 0 3927.42 4335.62 126.66 o 12 10 0 73.07 42.78 42.07 o 14 10 0 111.10 143.42 49.75 o 16 10 0 2720.59 2894.62 162.86 o 18 10 0 37.40 -43.04 63.47 o 20 10 0 453.85 584.74 95.75 o 22 10 0 16.90 105.87 71.51 o 24 10 0 383.25 503.58 117.62 o 26 10 0 49.47 77.99 82.95 o 1 11 0 18142.58 19976.20 252.79 o 3 11 0 44152.98 40122.02 441.59 o 5 11 0 13572.87 13151.14 224.73 o 7 11 0 9956.60 9047.57 292.96 o 9 11 0 8906.39 8543.69 206.48 o 11 11 0 34431.97 34038.16 513.18 o 13 11 0 12763.70 13708.43 252.44 o 15 11 0 4361.96 4354.55 162.18 o 17 11 0 5.58 29.05 61.98 o 19 11 0 10665.52 10945.80 332.62 o 21 11 0 2076.33 2288.72 159.24 o 23 11 0 3632.37 3660.10 200.56 o 25 11 0 337.26 300.67 113.08 o 0 12 0 1320.00 1420.06 93.36 o 2 12 0 1056.29 888.12 68.87 o 4 12 0 240.68 151.33 57.33 o 6 12 0 7606.28 7426.48 169.07 o 8 12 0 254.09 278.89 62.56 o 10 12 0 727.33 761.01 89.44 o 12 12 0 436.37 514.37 80.90 o 14 12 0 2974.92 3299.45 130.04 o 16 12 0 2828.86 2690.19 168.35 o 18 12 0 630.30 486.20 95.10 o 20 12 0 148.82 -7.83 79.07 o 22 12 0 148.04 111.27 79.93 o 24 12 0 106.06 166.36 106.46 o 1 13 0 15322.34 16680.51 334.10 o 3 13 0 18329.43 17070.52 333.22 o 5 13 0 7710.79 7170.72 273.45 o 7 13 0 14067.61 13726.50 295.97 o 9 13 0 9423.80 8680.64 268.57 o 11 13 0 17361.64 16865.98 453.38 o 13 13 0 5915.88 6770.87 246.45 o 15 13 0 12715.97 12371.88 434.46 o 17 13 0 297.45 261.26 110.45 o 19 13 0 4827.72 5093.27 287.97 o 21 13 0 1255.63 1080.32 147.58 o 23 13 0 1877.32 2199.38 202.80 o 0 14 0 76.20 131.34 83.85 o 2 14 0 2532.14 2811.41 138.14 o 4 14 0 6403.48 6261.41 198.72 o 6 14 0 118.38 171.26 63.50 o 8 14 0 200.77 189.25 65.84 o 10 14 0 144.76 150.50 79.31 o 12 14 0 6876.44 6970.09 974.27 o 14 14 0 296.22 325.06 95.35 o 16 14 0 287.50 455.82 185.18 o 18 14 0 1209.36 1239.27 263.52 o 20 14 0 2738.36 2898.75 370.36 o 22 14 0 126.72 16.62 120.55 o 1 15 0 10647.28 10779.37 269.71 o 3 15 0 7629.42 7802.99 227.59 o 5 15 0 3851.48 3812.68 176.16 o 7 15 0 7894.84 7449.45 224.59 o 9 15 0 3221.24 3388.19 162.67 o 11 15 0 6202.94 6766.09 256.16 o 13 15 0 4255.28 4416.30 271.81 o 15 15 0 8299.87 8211.77 359.85 o 17 15 0 52.33 71.22 149.57 o 19 15 0 1044.05 1139.56 270.64 o 21 15 0 1587.07 1652.36 320.50 o 23 15 0 1797.81 1616.75 348.99 o 0 16 0 5194.29 6002.04 288.76 o 2 16 0 444.01 316.37 81.05 o 4 16 0 1853.04 1319.64 117.16 o 6 16 0 4.91 -11.11 56.59 o 8 16 0 4443.67 4135.85 182.44 o 10 16 0 853.29 729.24 116.49 o 12 16 0 345.09 446.37 111.92 o 14 16 0 23.57 -73.00 100.35 o 16 16 0 997.34 719.35 227.91 o 18 16 0 30.90 -99.71 142.44 o 20 16 0 759.11 662.37 227.91 o 1 17 0 7455.49 7120.62 332.05 o 3 17 0 1932.75 1875.88 178.63 o 5 17 0 1288.14 1472.45 128.72 o 7 17 0 3886.50 4198.03 191.35 o 9 17 0 954.40 913.65 114.25 o 11 17 0 2396.01 2899.72 194.52 o 13 17 0 1422.85 1351.01 165.04 o 15 17 0 1009.60 1280.08 188.40 o 17 17 0 67.31 206.54 185.18 o 19 17 0 657.92 797.69 256.40 o 0 18 0 11697.16 11583.50 630.32 o 2 18 0 134.06 160.52 80.11 o 4 18 0 495.44 510.60 100.56 o 6 18 0 175.43 124.87 73.10 o 8 18 0 2054.69 2032.54 152.32 o 10 18 0 535.35 642.94 125.74 o 12 18 0 1254.79 1541.05 194.11 o 14 18 0 146.60 -2.85 121.08 o 16 18 0 516.00 391.72 199.42 o 18 18 0 33.92 149.57 185.18 o 1 19 0 90.95 83.43 75.38 o 3 19 0 1129.27 1244.61 129.44 o 5 19 0 1786.82 1889.64 150.39 o 7 19 0 617.77 856.21 115.32 o 9 19 0 311.69 441.39 98.47 o 11 19 0 291.28 254.38 106.87 o 13 19 0 810.22 724.58 136.79 o 15 19 0 186.63 291.34 133.39 o 17 19 0 3.48 49.86 178.06 o 0 20 0 15669.87 16333.49 662.37 o 2 20 0 534.72 575.78 134.67 o 4 20 0 3192.12 3378.24 192.10 o 6 20 0 133.87 75.98 83.27 o 8 20 0 2865.04 2935.26 182.96 o 10 20 0 4.29 -62.54 88.87 o 12 20 0 3383.58 3613.94 235.73 o 14 20 0 38.02 -95.60 135.32 o 16 20 0 1645.32 1182.29 277.77 o 1 21 0 451.52 282.80 94.47 o 3 21 0 83.68 -33.46 75.99 o 5 21 0 429.55 336.48 138.78 o 7 21 0 1.73 158.81 89.29 o 9 21 0 171.38 108.24 87.01 o 11 21 0 138.76 318.23 113.10 o 13 21 0 244.82 250.21 131.16 o 0 22 0 6573.84 5807.12 357.46 o 2 22 0 811.52 742.36 129.05 o 4 22 0 2495.88 2494.25 261.11 o 6 22 0 4.54 96.80 91.87 o 8 22 0 2432.92 2469.32 349.52 o 10 22 0 65.11 250.35 120.24 o 1 23 0 30.12 12.91 85.95 o 3 23 0 107.04 56.62 93.60 o 5 23 0 1.82 -31.78 88.49 o 7 23 0 3.10 53.78 92.52 o 0 24 0 951.22 1108.82 208.96 o -29 1 1 83.68 79.48 80.86 o -27 1 1 1574.74 1632.06 152.51 o -25 1 1 471.20 499.39 95.66 o -23 1 1 7745.32 7748.64 243.68 o -21 1 1 1432.69 1412.78 114.97 o -19 1 1 14762.49 15252.95 322.15 o -17 1 1 869.56 923.24 86.72 o -15 1 1 18881.30 16944.29 312.42 o -13 1 1 13165.78 13651.85 261.11 o -11 1 1 227135.72 240190.39 2638.76 o -9 1 1 17106.49 19031.06 395.91 o -7 1 1 483988.22 495540.53 5270.36 o -5 1 1 4060.36 4397.49 98.69 o 1 1 1 204414.31 209609.50 3170.20 o 3 1 1 71627.41 75808.34 845.75 o 5 1 1 66682.59 69618.97 802.14 o 7 1 1 4955.26 5521.16 130.97 o 9 1 1 136065.95 140228.92 1589.12 o 11 1 1 72.78 12.64 34.36 o 13 1 1 19334.05 17500.22 318.71 o 15 1 1 1537.52 1288.84 95.41 o 17 1 1 9934.88 9572.02 334.03 o 19 1 1 625.97 528.39 85.03 o 21 1 1 12114.81 11471.95 304.46 o 23 1 1 231.85 255.57 77.15 o 25 1 1 4347.62 4175.11 211.40 o 27 1 1 1035.42 909.76 125.35 o -30 2 1 434.80 662.14 230.27 o -28 2 1 22.09 -62.97 69.25 o -26 2 1 154.06 108.51 76.52 o -24 2 1 288.84 242.85 80.18 o -22 2 1 1436.79 1553.79 161.07 o -20 2 1 407.01 479.76 83.27 o -18 2 1 370.09 308.95 62.30 o -16 2 1 8.92 31.44 38.18 o -14 2 1 3705.55 5761.92 160.13 o -12 2 1 1170.40 1090.53 54.65 o -10 2 1 10952.69 12831.72 189.24 o -8 2 1 25927.66 27987.35 316.88 o -6 2 1 87893.89 91932.34 968.06 o -4 2 1 35498.52 34961.82 407.74 o -2 2 1 3809.34 4588.61 90.46 o 0 2 1 1427.53 2010.45 62.58 o 2 2 1 14041.63 14154.06 244.51 o 4 2 1 10220.79 11101.50 238.69 o 6 2 1 6811.87 7283.66 105.11 o 8 2 1 1419.16 1525.51 55.37 o 10 2 1 32751.08 29806.06 429.95 o 12 2 1 157.58 283.65 50.54 o 14 2 1 324.53 246.13 55.50 o 16 2 1 2.06 28.40 43.98 o 18 2 1 3443.00 3794.82 166.29 o 20 2 1 931.01 977.41 108.49 o 22 2 1 1.39 -9.32 61.68 o 24 2 1 298.66 237.07 80.18 o 26 2 1 133.52 18.12 74.66 o 28 2 1 139.11 175.33 90.91 o -29 3 1 59.74 141.99 84.91 o -27 3 1 1222.54 1086.61 179.01 o -25 3 1 340.57 325.50 81.60 o -23 3 1 6486.75 6402.84 226.07 o -21 3 1 735.18 614.50 87.99 o -19 3 1 8984.82 8434.59 233.19 o -17 3 1 4016.22 3785.31 146.61 o -15 3 1 9492.28 10406.57 184.35 o -13 3 1 4138.14 5248.08 97.97 o -11 3 1 101079.86 97536.41 999.08 o -9 3 1 30718.70 30529.00 352.24 o -7 3 1 12695.80 12738.12 170.23 o -5 3 1 38410.04 38445.11 407.01 o -3 3 1 47800.55 50664.28 580.35 o -1 3 1 1485.39 1554.83 77.69 o 1 3 1 35007.66 37028.94 436.14 o 3 3 1 4654.55 5084.74 86.40 o 5 3 1 93332.48 91379.16 919.77 o 7 3 1 2824.51 2100.05 67.42 o 9 3 1 47066.59 50765.74 510.28 o 11 3 1 12234.27 12022.50 166.13 o 13 3 1 38071.31 35579.50 443.79 o 15 3 1 5.53 31.74 47.05 o 17 3 1 11018.69 10507.12 260.66 o 19 3 1 2225.09 1802.69 129.87 o 21 3 1 8959.61 8799.53 279.62 o 23 3 1 22.04 10.15 64.94 o 25 3 1 1680.02 1820.31 159.28 o 27 3 1 388.32 211.46 92.30 o -28 4 1 10.02 -28.59 70.15 o -26 4 1 1118.59 1102.37 125.15 o -24 4 1 1311.51 1448.09 132.33 o -22 4 1 1970.15 1879.36 136.71 o -20 4 1 1807.78 1660.74 148.70 o -18 4 1 6978.48 7383.76 213.58 o -16 4 1 9953.27 9748.99 232.99 o -14 4 1 707.29 620.99 68.68 o -12 4 1 641.88 426.75 42.91 o -10 4 1 3546.06 3312.42 83.41 o -8 4 1 44646.39 43341.79 531.18 o -6 4 1 344.34 415.95 32.42 o -4 4 1 71941.46 72636.85 734.86 o -2 4 1 7407.67 7074.99 108.01 o 0 4 1 143112.89 148329.36 1447.83 o 2 4 1 3373.15 2904.83 58.29 o 4 4 1 2109.05 1898.43 60.22 o 6 4 1 28.14 65.55 33.04 o 8 4 1 47220.75 44625.17 498.26 o 10 4 1 53.82 95.66 58.85 o 12 4 1 461.50 344.98 37.18 o 14 4 1 7772.56 7174.48 296.07 o 16 4 1 7847.94 7616.36 215.34 o 18 4 1 927.83 939.05 128.50 o 20 4 1 350.04 472.66 83.72 o 22 4 1 2561.82 2501.29 160.94 o 24 4 1 1618.74 1736.71 151.80 o 26 4 1 17.16 14.73 71.51 o 28 4 1 52.78 -4.76 80.61 o -29 5 1 223.50 265.08 96.12 o -27 5 1 2266.57 2318.96 175.69 o -25 5 1 994.60 1081.36 121.05 o -23 5 1 3117.07 3326.08 190.18 o -21 5 1 2368.05 2322.16 143.91 o -19 5 1 35319.54 34181.68 715.49 o -17 5 1 755.79 552.21 72.73 o -15 5 1 6151.50 6708.01 153.35 o -13 5 1 350.32 505.53 60.55 o -11 5 1 38819.79 35187.42 419.45 o -9 5 1 11294.27 10339.94 183.63 o -7 5 1 2027.35 2177.83 69.24 o -5 5 1 385.13 520.79 39.09 o -3 5 1 86847.66 89923.27 1021.00 o -1 5 1 20089.50 20316.39 247.84 o 1 5 1 6749.94 6766.36 114.44 o 3 5 1 40978.39 41359.38 410.60 o 5 5 1 96765.98 95244.46 1086.04 o 7 5 1 2025.39 1688.24 64.03 o 9 5 1 38841.70 41558.92 480.56 o 11 5 1 14388.09 13245.09 193.38 o 13 5 1 30377.30 27808.28 377.83 o 15 5 1 728.64 789.36 83.03 o 17 5 1 8017.66 8239.00 232.15 o 19 5 1 2897.20 2879.85 208.69 o 21 5 1 6355.20 6723.07 253.92 o 23 5 1 321.90 234.94 76.64 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