#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/04/2200407.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_2200407_Fobs loop_ _publ_author_name 'Vald\'es-Mart\'inez, Jes\'us' 'Toscano, Rub\'en A.' 'Salazar-Mendoza, Domingo' _publ_section_title ; Bis(2,2':6',2''-terpyridine)copper(II) diperchlorate hemihydrate ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m331 _journal_page_last m332 _journal_volume 57 _journal_year 2001 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 12.5510 _cell_length_b 12.5510 _cell_length_c 40.4180 _exptl_crystal_F_000 3048.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file cf6064Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' [Bis(terpyridine)Cu(II)] 2ClO4 * H2O' _shelx_refln_list_code 4 _shelx_f_calc_maximum 746.92 _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' '-y+3/4, x+1/4, z+1/4' 'y+1/4, -x+1/4, z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1, z+1/2' '-y+5/4, x+3/4, z+3/4' 'y+3/4, -x+3/4, z+3/4' '-x, -y, -z' 'x, y-1/2, -z' 'y-3/4, -x-1/4, -z-1/4' '-y-1/4, x-1/4, -z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x+1/2, y, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' '-y+1/4, x+1/4, -z+1/4' 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 0 2 0 5412.04 4668.42 766.19 o 2 2 0 376893.06 388969.16 1904.55 o -2 4 0 14041.70 19771.84 529.56 o 0 4 0 70900.33 66434.11 2564.59 o 2 4 0 241098.17 271365.59 1809.12 o 4 4 0 43795.86 43751.94 790.15 o -4 6 0 16459.76 16767.14 532.27 o -2 6 0 27014.31 28577.82 658.35 o 0 6 0 9998.31 10157.31 315.75 o 2 6 0 239888.16 241074.34 1811.86 o 4 6 0 13444.83 13295.10 480.85 o 6 6 0 11082.27 10639.41 441.49 o -6 8 0 17437.27 17318.75 521.52 o -4 8 0 12379.31 13604.08 501.79 o -2 8 0 8690.75 9210.78 421.82 o 0 8 0 32508.71 34364.17 1997.46 o 2 8 0 22259.86 21309.40 553.55 o 4 8 0 33936.91 34892.79 706.46 o 6 8 0 9646.57 9148.51 400.71 o 8 8 0 13284.26 12276.37 418.85 o -8 10 0 19193.66 18006.42 486.78 o -6 10 0 1233.46 1106.52 255.93 o -4 10 0 8367.44 8300.78 403.67 o -2 10 0 17109.19 17693.24 533.56 o 0 10 0 2762.05 2854.95 251.44 o 2 10 0 10789.88 9351.02 387.18 o 4 10 0 96113.88 84897.23 991.02 o 6 10 0 11142.07 10121.70 370.58 o 8 10 0 3132.89 3455.42 264.99 o 10 10 0 2298.78 1519.09 267.99 o -8 12 0 3281.97 2664.94 311.66 o -6 12 0 5197.27 4835.11 337.30 o -4 12 0 5758.01 4749.51 329.79 o -2 12 0 10208.41 9340.59 408.21 o 0 12 0 23138.15 16280.42 2951.00 o 2 12 0 3093.17 3687.31 242.41 o 4 12 0 15295.52 12010.16 387.23 o 6 12 0 5479.76 5157.44 296.65 o 8 12 0 430.81 564.52 219.79 o -4 14 0 3179.61 3020.24 320.69 o -2 14 0 3224.94 3464.42 328.22 o 0 14 0 3010.50 2483.95 195.64 o 2 14 0 2341.42 1878.92 215.29 o 4 14 0 227.71 242.36 194.19 o 0 1 1 149.00 -13.00 35.08 o -1 2 1 7387.85 8205.10 289.70 o 1 2 1 7189.96 7940.56 285.15 o -2 3 1 9865.23 9215.54 383.10 o 0 3 1 313.21 202.32 127.24 o 2 3 1 4510.31 6249.74 316.40 o -3 4 1 6786.44 6538.05 336.02 o -1 4 1 7661.12 6938.29 358.75 o 1 4 1 5156.24 5032.34 284.76 o 3 4 1 1619.59 1433.42 234.89 o -4 5 1 1334.55 1434.81 287.56 o -2 5 1 2908.03 3130.83 313.23 o 0 5 1 210.21 315.31 133.63 o 2 5 1 3282.44 3790.62 287.65 o 4 5 1 4274.78 4299.84 311.76 o -5 6 1 1298.66 880.74 264.97 o -3 6 1 1395.17 819.03 263.48 o -1 6 1 2556.65 1901.83 293.63 o 1 6 1 2683.38 2580.99 257.50 o 3 6 1 3404.93 3436.47 283.11 o 5 6 1 2131.72 2222.34 277.04 o -6 7 1 999.78 1031.25 274.00 o -4 7 1 990.72 653.38 289.05 o -2 7 1 1455.36 1470.94 304.12 o 0 7 1 94.36 143.94 154.81 o 2 7 1 89.57 25.59 198.71 o 4 7 1 917.19 587.14 269.48 o 6 7 1 430.61 457.64 236.35 o -7 8 1 388.14 236.35 249.89 o -5 8 1 518.98 301.08 292.05 o -3 8 1 1606.18 1064.43 311.65 o -1 8 1 1285.05 1308.30 290.57 o 1 8 1 1291.06 1430.25 207.76 o 3 8 1 1105.79 1106.54 240.88 o 5 8 1 774.88 901.76 252.91 o 7 8 1 388.62 296.56 251.40 o -8 9 1 182.82 302.58 222.79 o -6 9 1 560.49 538.94 263.45 o -4 9 1 355.01 382.37 289.03 o -2 9 1 242.22 -91.83 308.60 o 0 9 1 2.22 147.78 157.82 o 2 9 1 1123.39 826.51 204.75 o 4 9 1 658.39 761.74 245.38 o 6 9 1 335.79 561.51 233.33 o 8 9 1 28.43 55.70 210.75 o -9 10 1 4.79 84.30 222.79 o -7 10 1 2.87 48.17 237.85 o -5 10 1 88.11 31.61 260.43 o -3 10 1 24.95 96.34 264.94 o -1 10 1 0.09 338.70 283.01 o 1 10 1 4.76 -75.27 191.18 o 3 10 1 23.34 218.28 218.28 o 5 10 1 3.75 -234.83 234.83 o 7 10 1 55.59 212.26 192.69 o 9 10 1 7.58 -19.57 216.77 o -10 11 1 3.88 6.02 239.35 o -8 11 1 36.55 -251.39 251.39 o -6 11 1 137.48 -27.10 249.89 o -4 11 1 99.35 -24.09 245.37 o -2 11 1 71.98 -255.91 255.91 o 0 11 1 7.94 88.82 141.56 o 2 11 1 74.29 171.61 207.74 o 4 11 1 585.86 775.28 209.25 o 6 11 1 227.20 123.44 207.74 o 8 11 1 24.43 -126.45 209.24 o 10 11 1 7.60 146.02 222.79 o -7 12 1 0.01 -7.53 246.88 o -5 12 1 9.28 58.71 240.86 o -3 12 1 26.83 -52.69 219.78 o -1 12 1 30.58 10.54 249.89 o 1 12 1 11.27 -100.86 171.61 o 3 12 1 1.04 204.73 176.13 o 5 12 1 24.10 82.79 210.75 o 7 12 1 0.01 16.56 197.20 o -6 13 1 76.50 -27.10 246.88 o -4 13 1 18.43 -245.37 245.37 o -2 13 1 9.88 -25.59 245.37 o 0 13 1 4.07 -74.03 145.89 o 2 13 1 19.50 270.96 165.59 o 4 13 1 0.66 108.39 194.19 o 6 13 1 34.08 19.57 222.79 o -5 14 1 1.42 -9.03 267.95 o -3 14 1 2.35 -227.31 246.88 o -1 14 1 0.05 -31.61 254.40 o 1 14 1 3.33 76.77 189.67 o 3 14 1 0.46 6.02 186.66 o 5 14 1 47.22 6.02 204.73 o 1 1 2 226002.31 232532.98 1088.54 o 0 2 2 16289.54 15317.87 538.10 o 2 2 2 3625.09 4812.37 283.26 o -1 3 2 434.14 380.89 251.42 o 1 3 2 557894.88 558344.44 2378.18 o 3 3 2 166.50 471.19 245.38 o -2 4 2 687.37 760.28 255.94 o 0 4 2 7694.44 8289.08 567.53 o 2 4 2 89290.32 98881.11 1091.44 o 4 4 2 127.03 161.08 221.29 o -3 5 2 22149.13 19181.87 553.96 o -1 5 2 11891.03 11156.55 449.34 o 1 5 2 101239.39 109473.48 1169.27 o 3 5 2 68658.59 71405.33 983.64 o 5 5 2 14951.94 16513.21 524.66 o -4 6 2 4.96 30.11 246.88 o -2 6 2 756.01 680.48 260.45 o 0 6 2 105.40 -43.85 140.64 o 2 6 2 19215.09 15973.34 491.81 o 4 6 2 1022.13 1260.11 248.41 o 6 6 2 365.31 383.88 254.41 o -5 7 2 10892.33 11399.99 453.53 o -3 7 2 58268.33 60840.20 952.09 o -1 7 2 23231.24 25106.78 644.31 o 1 7 2 591.13 255.92 173.13 o 3 7 2 119344.53 116376.02 1255.92 o 5 7 2 6464.45 8791.54 385.58 o 7 7 2 1644.41 1565.76 283.04 o -6 8 2 495.90 236.35 269.47 o -4 8 2 1664.38 1659.12 320.68 o -2 8 2 4714.51 5204.65 368.96 o 0 8 2 2117.26 2081.70 184.78 o 2 8 2 219.83 734.62 221.29 o 4 8 2 4274.74 5481.39 338.82 o 6 8 2 1351.19 1773.48 272.50 o 8 8 2 4496.26 4350.25 302.67 o -7 9 2 6734.00 6912.61 338.85 o -5 9 2 11245.34 10440.50 430.88 o -3 9 2 7612.93 9008.80 414.22 o -1 9 2 16571.44 16232.81 526.07 o 1 9 2 1536.61 1752.44 212.28 o 3 9 2 32246.35 28765.04 632.31 o 5 9 2 9207.48 8513.87 373.57 o 7 9 2 18726.37 17454.86 444.62 o 9 9 2 10183.37 8430.56 367.53 o -8 10 2 626.29 749.69 267.96 o -6 10 2 999.75 1192.31 240.87 o -4 10 2 1311.49 1973.69 281.53 o -2 10 2 2558.16 2829.08 322.20 o 0 10 2 7381.17 7982.30 674.76 o 2 10 2 2.83 61.72 186.66 o 4 10 2 1327.81 1773.46 292.06 o 6 10 2 24.93 153.55 200.21 o 8 10 2 213.13 162.58 188.17 o 10 10 2 34.10 76.77 233.33 o -9 11 2 1196.07 1108.01 269.48 o -7 11 2 10618.02 9280.21 399.17 o -5 11 2 1847.70 1797.59 230.35 o -3 11 2 4091.81 4160.40 310.19 o -1 11 2 5622.40 6705.87 355.40 o 1 11 2 22731.52 19712.62 485.47 o 3 11 2 9135.84 7680.38 326.86 o 5 11 2 18694.28 16543.48 437.06 o 7 11 2 1236.68 1059.84 210.76 o 9 11 2 1640.44 1731.31 258.94 o -8 12 2 141.12 -30.11 258.92 o -6 12 2 100.42 46.67 258.92 o -4 12 2 56.08 140.00 224.30 o -2 12 2 5295.74 6044.46 341.83 o 0 12 2 161.63 196.26 141.10 o 2 12 2 1039.52 1135.11 188.18 o 4 12 2 1453.94 1494.94 228.83 o 6 12 2 3.18 66.24 219.78 o 8 12 2 1.44 54.19 192.68 o -7 13 2 4934.71 4267.27 350.84 o -5 13 2 2547.27 2223.72 308.64 o -3 13 2 6880.96 5987.63 359.92 o -1 13 2 9736.20 8931.80 414.21 o 1 13 2 2157.88 1809.66 225.83 o 3 13 2 1235.04 1845.69 219.80 o 5 13 2 8734.42 6911.39 346.40 o 7 13 2 197.30 242.36 195.70 o -4 14 2 340.91 48.17 257.42 o -2 14 2 13.05 55.70 269.46 o 0 14 2 475.01 414.26 163.23 o 2 14 2 1.69 -52.69 198.71 o 4 14 2 134.81 152.04 201.72 o 0 1 3 50.46 -9.67 51.55 o -1 2 3 5434.36 6784.87 286.47 o 1 2 3 3918.62 4420.26 223.05 o -2 3 3 43.11 141.50 249.89 o 0 3 3 8536.99 7616.17 448.71 o 2 3 3 5794.06 5783.94 307.43 o -3 4 3 9232.46 9110.16 372.30 o -1 4 3 5898.97 5831.51 326.99 o 1 4 3 2241.22 2255.87 237.94 o 3 4 3 60.81 -87.31 195.70 o -4 5 3 27.60 30.11 234.84 o -2 5 3 15.16 19.57 242.36 o 0 5 3 539.83 431.69 151.78 o 2 5 3 5615.03 6324.12 335.94 o 4 5 3 3162.32 3141.27 280.09 o -5 6 3 1819.36 1373.11 272.51 o -3 6 3 2258.61 1570.46 283.07 o -1 6 3 3083.01 2975.64 319.25 o 1 6 3 166.62 -97.85 168.60 o 3 6 3 117.37 252.90 213.76 o 5 6 3 185.75 311.61 240.86 o -6 7 3 348.83 587.10 267.96 o -4 7 3 215.47 146.02 284.52 o -2 7 3 84.16 42.15 272.47 o 0 7 3 3148.63 3342.81 326.01 o 2 7 3 1694.68 1698.32 240.90 o 4 7 3 3684.63 4013.08 316.23 o 6 7 3 1948.05 1710.34 271.00 o -7 8 3 736.64 502.81 251.41 o -5 8 3 1096.30 1034.26 304.11 o -3 8 3 2753.72 2433.21 335.77 o -1 8 3 1372.51 1040.32 299.60 o 1 8 3 664.06 799.39 186.67 o 3 8 3 4.59 67.74 194.19 o 5 8 3 10.80 -69.25 239.35 o 7 8 3 4.02 323.65 224.30 o -8 9 3 214.19 281.50 224.30 o -6 9 3 29.69 78.28 258.92 o -4 9 3 7.11 111.40 287.52 o -2 9 3 178.04 48.17 287.53 o 0 9 3 287.20 253.62 149.32 o 2 9 3 518.58 501.30 204.74 o 4 9 3 257.19 273.98 249.89 o 6 9 3 490.90 311.62 237.85 o 8 9 3 227.37 90.32 201.72 o -9 10 3 123.97 130.97 227.31 o -7 10 3 150.52 -24.09 227.31 o -5 10 3 244.17 392.90 251.40 o -3 10 3 55.06 -230.32 276.99 o -1 10 3 192.90 -298.06 298.06 o 1 10 3 47.95 140.00 186.66 o 3 10 3 41.26 115.91 201.72 o 5 10 3 28.18 264.94 221.29 o 7 10 3 1.30 -36.13 195.70 o 9 10 3 18.83 103.87 222.79 o -10 11 3 29.44 12.04 239.35 o -8 11 3 1.21 7.53 245.37 o -6 11 3 109.86 124.94 230.32 o -4 11 3 77.46 132.47 237.85 o -2 11 3 27.20 46.67 267.95 o 0 11 3 102.08 218.60 164.08 o 2 11 3 20.35 -4.52 185.16 o 4 11 3 229.60 197.20 185.16 o 6 11 3 20.40 12.04 213.76 o 8 11 3 28.20 -69.25 171.61 o 10 11 3 0.33 49.68 236.34 o -7 12 3 39.93 31.61 243.87 o -5 12 3 6.68 206.23 249.89 o -3 12 3 59.14 -31.61 239.35 o -1 12 3 9.72 -195.70 248.38 o 1 12 3 2.76 -24.09 155.05 o 3 12 3 159.11 124.95 126.45 o 5 12 3 23.67 60.21 198.71 o 7 12 3 31.29 124.94 191.18 o -6 13 3 1.38 -161.07 264.94 o -4 13 3 92.11 4.52 249.89 o -2 13 3 45.61 -76.77 248.38 o 0 13 3 3.64 -4.99 141.56 o 2 13 3 99.89 7.53 124.94 o 4 13 3 10.91 84.30 197.20 o 6 13 3 64.47 225.80 231.82 o -5 14 3 0.49 444.08 267.95 o -3 14 3 8.15 -97.85 252.90 o -1 14 3 22.42 -39.14 266.45 o 1 14 3 11.86 61.72 192.68 o 3 14 3 0.45 -13.55 194.19 o 5 14 3 33.98 -25.59 201.72 o 0 0 4 64427.85 55418.45 511.60 o 1 1 4 11267.31 11907.93 284.21 o 0 2 4 91658.32 92195.42 3955.79 o 2 2 4 48370.84 47376.38 684.92 o -1 3 4 38215.79 37764.16 638.81 o 1 3 4 266417.47 258184.19 1598.32 o 3 3 4 67.99 569.03 224.30 o -2 4 4 57598.75 51420.07 806.40 o 0 4 4 58167.98 61859.83 2502.26 o 2 4 4 184943.30 178530.16 1464.08 o 4 4 4 23353.02 26483.27 626.53 o -3 5 4 112.47 63.23 242.36 o -1 5 4 13761.30 14992.79 494.68 o 1 5 4 3980.11 6078.90 290.69 o 3 5 4 609.50 886.72 239.37 o 5 5 4 1017.60 822.01 237.87 o -4 6 4 32377.10 32092.62 693.17 o -2 6 4 27423.74 28742.13 658.34 o 0 6 4 48882.55 51169.88 2259.60 o 2 6 4 46475.27 47994.33 817.11 o 4 6 4 697.09 734.66 245.39 o 6 6 4 11514.88 11073.67 450.54 o -5 7 4 1574.51 1826.23 305.63 o -3 7 4 47.75 334.19 316.12 o -1 7 4 2184.69 3761.19 332.76 o 1 7 4 261.03 528.39 207.74 o 3 7 4 18859.85 19206.15 527.81 o 5 7 4 133.47 311.61 257.42 o 7 7 4 16.60 -97.85 234.83 o -6 8 4 13713.44 13231.78 482.20 o -4 8 4 16143.54 14639.11 506.46 o -2 8 4 25575.67 27414.86 663.83 o 0 8 4 7630.59 8369.69 625.90 o 2 8 4 8244.42 7821.41 351.00 o 4 8 4 6245.05 7526.05 356.95 o 6 8 4 41.03 70.75 240.86 o 8 8 4 8118.71 7212.97 349.43 o -7 9 4 1449.44 1946.60 263.46 o -5 9 4 482.47 505.81 293.55 o -3 9 4 40.55 78.28 280.00 o -1 9 4 144.85 124.95 290.54 o 1 9 4 119.03 273.98 183.65 o 3 9 4 3496.90 3523.47 292.12 o 5 9 4 3410.03 4179.87 301.14 o 7 9 4 5248.71 6058.10 310.21 o 9 9 4 0.05 246.88 227.31 o -8 10 4 6381.22 5793.27 334.31 o -6 10 4 746.70 769.27 248.39 o -4 10 4 7090.57 7376.79 364.47 o -2 10 4 12169.40 12479.75 473.09 o 0 10 4 1970.90 1900.77 184.35 o 2 10 4 251.35 222.80 203.23 o 4 10 4 20737.45 18682.37 500.49 o 6 10 4 4249.78 4190.53 278.57 o 8 10 4 1155.60 1047.80 210.76 o 10 10 4 3802.58 3329.02 301.13 o -9 11 4 9.73 191.18 221.29 o -7 11 4 2417.81 1990.35 283.05 o -5 11 4 33.56 -12.04 216.77 o -3 11 4 0.64 75.27 230.32 o -1 11 4 3561.37 3523.36 322.22 o 1 11 4 3289.89 3398.33 237.90 o 3 11 4 796.44 538.94 194.20 o 5 11 4 2159.06 2320.06 249.92 o 7 11 4 1.62 63.22 182.15 o 9 11 4 498.69 558.50 227.31 o -8 12 4 2970.31 2681.46 290.58 o -6 12 4 240.84 269.46 251.40 o -4 12 4 685.36 760.23 245.38 o -2 12 4 5507.82 5186.19 331.29 o 0 12 4 5603.45 5769.31 491.67 o 2 12 4 4325.43 3696.62 227.37 o 4 12 4 2331.42 2389.32 231.86 o 6 12 4 1606.77 1872.83 239.37 o 8 12 4 920.68 647.33 237.86 o -7 13 4 132.66 218.28 270.96 o -5 13 4 772.29 740.66 280.01 o -3 13 4 2137.97 1365.52 298.10 o -1 13 4 151.82 147.53 258.92 o 1 13 4 429.87 272.48 188.17 o 3 13 4 89.33 156.56 173.12 o 5 13 4 1186.73 617.23 225.82 o 7 13 4 134.90 215.27 209.25 o -4 14 4 1240.32 1378.99 273.99 o -2 14 4 1310.97 1235.98 269.48 o 0 14 4 4246.28 3717.81 208.21 o 2 14 4 1354.40 1138.13 216.79 o 4 14 4 81.77 210.75 188.17 o 0 1 5 532.75 565.17 81.32 o -1 2 5 3280.61 2693.87 236.54 o 1 2 5 12912.08 14675.23 374.58 o -2 3 5 18660.33 17509.10 478.81 o 0 3 5 5627.81 5479.38 373.02 o 2 3 5 1112.47 1064.50 236.39 o -3 4 5 0.99 -12.04 216.77 o -1 4 5 1540.30 1117.25 254.47 o 1 4 5 823.09 685.03 206.26 o 3 4 5 10835.40 9915.37 402.52 o -4 5 5 3640.61 2981.78 304.20 o -2 5 5 4762.31 4851.69 326.86 o 0 5 5 0.05 188.59 132.64 o 2 5 5 161.84 -10.54 191.18 o 4 5 5 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