#------------------------------------------------------------------------------ #$Date: 2010-05-06 17:22:57 +0300 (Thu, 06 May 2010) $ #$Revision: 1157 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225473.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_2225473_Fobs loop_ _publ_author_name 'Hu, Dongcheng' 'Feng, Hua' 'Hu, Changqiu' _publ_section_title ; [4'-(3-Pyridyl)-2,2';6',2''-terpyridine]dithiocyanatocopper(II) ; _journal_coeditor_code BT5216 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m442 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.079 _cell_angle_gamma 90.000 _cell_length_a 8.2171 _cell_length_b 23.0118 _cell_length_c 11.2279 _exptl_crystal_F_000 996.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file bt5216Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 336.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 7177.31 8824.18 233.56 o 4 0 0 4543.38 4524.37 143.78 o 6 0 0 3102.26 3063.50 110.78 o 8 0 0 292.44 267.67 31.97 o 10 0 0 2.64 -0.88 33.81 o 1 1 0 517.35 742.60 29.17 o 2 1 0 71.19 88.47 7.36 o 3 1 0 265.18 208.36 12.38 o 4 1 0 83.44 113.78 16.10 o 5 1 0 108.87 142.07 14.88 o 6 1 0 1428.50 1235.15 87.21 o 7 1 0 3.55 20.98 9.98 o 8 1 0 16.44 27.11 11.82 o 9 1 0 0.56 -3.43 12.86 o 10 1 0 223.68 227.86 24.10 o 0 2 0 13772.21 -3.81 2.54 o 1 2 0 12795.51 15111.76 188.77 o 2 2 0 414.40 464.07 14.42 o 3 2 0 29.48 20.24 5.89 o 4 2 0 822.49 904.28 27.59 o 5 2 0 4529.72 4744.55 90.73 o 6 2 0 78.76 78.33 13.35 o 7 2 0 359.78 378.55 27.31 o 8 2 0 77.41 76.76 15.52 o 9 2 0 1152.07 1131.84 41.80 o 10 2 0 1.34 16.59 17.44 o 1 3 0 1611.25 1697.15 23.25 o 2 3 0 18.66 29.17 5.52 o 3 3 0 2123.86 2080.50 43.75 o 4 3 0 861.31 943.69 28.37 o 5 3 0 831.10 778.08 28.51 o 6 3 0 1830.64 1711.61 61.07 o 7 3 0 367.52 342.85 26.41 o 8 3 0 72.64 97.91 16.81 o 9 3 0 10.14 5.84 18.45 o 10 3 0 8.33 18.74 22.82 o 0 4 0 10105.07 10863.61 192.19 o 1 4 0 12243.22 13945.65 175.15 o 2 4 0 6296.04 7436.77 115.92 o 3 4 0 16.87 51.99 7.55 o 4 4 0 61.04 51.75 8.92 o 5 4 0 27.40 57.89 10.61 o 6 4 0 1517.20 1524.13 46.78 o 7 4 0 300.92 284.51 24.65 o 8 4 0 593.41 567.97 35.11 o 9 4 0 13.48 38.75 15.62 o 10 4 0 284.06 303.34 40.34 o 1 5 0 25792.86 29936.23 330.30 o 2 5 0 14477.91 15514.84 199.03 o 3 5 0 17.09 3.98 4.51 o 4 5 0 7726.36 8709.09 143.48 o 5 5 0 0.12 5.11 7.55 o 6 5 0 139.19 188.86 18.98 o 7 5 0 286.58 309.58 25.59 o 8 5 0 67.65 81.91 19.21 o 9 5 0 5.38 21.97 15.78 o 10 5 0 7.84 18.92 22.76 o 0 6 0 2601.68 2764.85 47.46 o 1 6 0 11146.03 12604.89 144.28 o 2 6 0 301.20 379.71 10.95 o 3 6 0 3686.77 4331.99 76.92 o 4 6 0 67.96 26.38 10.08 o 5 6 0 2613.76 2417.38 58.02 o 6 6 0 2.78 15.47 9.84 o 7 6 0 162.32 166.97 19.35 o 8 6 0 38.16 59.56 20.13 o 9 6 0 346.91 414.38 42.38 o 10 6 0 28.09 25.24 23.02 o 1 7 0 17.57 10.00 3.80 o 2 7 0 292.50 291.50 10.31 o 3 7 0 12171.45 14632.40 223.54 o 4 7 0 1594.72 1599.76 40.18 o 5 7 0 366.78 382.23 22.40 o 6 7 0 32.24 41.10 12.34 o 7 7 0 2032.48 1811.61 84.68 o 8 7 0 66.88 77.13 21.73 o 9 7 0 34.24 57.60 25.27 o 10 7 0 19.22 53.37 27.46 o 0 8 0 5719.36 6463.67 102.20 o 1 8 0 119.11 123.08 7.14 o 2 8 0 725.27 634.35 16.12 o 3 8 0 2747.03 2900.61 49.88 o 4 8 0 2231.95 2165.36 49.55 o 5 8 0 113.87 120.94 19.26 o 6 8 0 358.28 396.16 25.90 o 7 8 0 305.62 311.51 35.58 o 8 8 0 453.35 480.70 85.62 o 9 8 0 118.42 103.67 44.31 o 10 8 0 280.28 274.20 41.10 o 1 9 0 5519.54 6488.08 81.41 o 2 9 0 9379.02 10001.29 121.12 o 3 9 0 3561.79 3786.47 61.96 o 4 9 0 102.84 135.32 13.11 o 5 9 0 340.83 363.20 22.89 o 6 9 0 1068.79 1151.97 51.37 o 7 9 0 0.72 1.29 14.14 o 8 9 0 746.62 650.56 51.58 o 9 9 0 22.86 57.70 27.58 o 10 9 0 4.61 16.62 37.16 o 0 10 0 274.56 414.00 16.10 o 1 10 0 4550.90 4924.66 65.47 o 2 10 0 6616.11 6772.09 86.93 o 3 10 0 258.08 247.31 14.36 o 4 10 0 2356.14 2379.20 67.45 o 5 10 0 843.49 877.92 68.54 o 6 10 0 52.34 71.66 19.80 o 7 10 0 27.12 72.77 20.34 o 8 10 0 26.09 34.46 21.35 o 9 10 0 204.14 250.09 38.32 o 1 11 0 9159.40 10167.83 123.81 o 2 11 0 12.79 7.48 4.76 o 3 11 0 6919.10 6331.21 85.24 o 4 11 0 0.57 -3.34 6.10 o 5 11 0 100.63 87.02 19.88 o 6 11 0 251.09 208.56 29.43 o 7 11 0 149.32 199.63 51.12 o 8 11 0 3.76 8.47 17.23 o 9 11 0 28.84 49.51 24.55 o 0 12 0 3445.83 3235.76 61.78 o 1 12 0 430.74 426.56 17.03 o 2 12 0 760.46 651.47 17.67 o 3 12 0 1043.83 941.10 25.64 o 4 12 0 314.72 304.05 25.16 o 5 12 0 28.93 40.47 16.86 o 6 12 0 302.49 363.09 35.72 o 7 12 0 1.15 -1.97 15.41 o 8 12 0 45.20 55.20 22.54 o 9 12 0 141.58 171.53 33.13 o 1 13 0 8.69 9.78 4.34 o 2 13 0 3292.08 3311.14 51.26 o 3 13 0 105.15 139.90 13.60 o 4 13 0 165.44 176.28 19.27 o 5 13 0 362.51 332.96 32.80 o 6 13 0 126.68 194.01 28.62 o 7 13 0 5.60 18.68 18.43 o 8 13 0 562.67 469.59 46.96 o 9 13 0 22.34 24.15 28.04 o 0 14 0 1356.49 1482.95 56.99 o 1 14 0 36.41 44.37 6.56 o 2 14 0 600.08 607.66 23.15 o 3 14 0 439.54 427.14 22.18 o 4 14 0 1499.44 1292.06 44.14 o 5 14 0 258.29 292.66 32.27 o 6 14 0 82.65 117.43 28.73 o 7 14 0 3.28 -9.25 17.64 o 8 14 0 334.50 380.31 43.93 o 9 14 0 378.94 332.81 45.03 o 1 15 0 292.40 271.35 13.73 o 2 15 0 131.61 131.91 13.19 o 3 15 0 3295.43 2950.96 67.22 o 4 15 0 457.49 449.24 31.42 o 5 15 0 1.64 31.23 17.13 o 6 15 0 72.03 66.54 22.37 o 7 15 0 238.79 303.64 37.83 o 8 15 0 0.86 6.53 21.42 o 9 15 0 19.96 -2.31 34.16 o 0 16 0 1346.47 1411.12 38.40 o 1 16 0 2996.64 3055.49 51.09 o 2 16 0 400.58 360.40 20.23 o 3 16 0 118.52 82.33 14.61 o 4 16 0 1019.49 952.05 41.34 o 5 16 0 721.91 666.26 57.12 o 6 16 0 6.24 -28.34 24.12 o 7 16 0 38.00 51.70 24.05 o 8 16 0 0.32 5.92 21.87 o 1 17 0 225.90 223.54 14.57 o 2 17 0 5020.46 4903.35 93.84 o 3 17 0 143.24 166.61 16.56 o 4 17 0 1.60 -14.01 12.28 o 5 17 0 45.52 79.36 44.08 o 6 17 0 295.61 247.05 34.59 o 7 17 0 34.51 24.15 50.43 o 8 17 0 73.68 81.25 30.00 o 0 18 0 547.31 534.08 139.51 o 1 18 0 288.00 291.50 16.31 o 2 18 0 420.51 393.35 27.14 o 3 18 0 15.06 11.42 20.70 o 4 18 0 505.85 485.59 33.56 o 5 18 0 189.49 263.94 33.59 o 6 18 0 252.57 268.73 36.00 o 7 18 0 164.76 101.31 28.71 o 8 18 0 167.74 274.25 66.12 o 1 19 0 4.56 16.63 10.36 o 2 19 0 1056.16 1000.07 40.41 o 3 19 0 118.96 100.85 17.71 o 4 19 0 15.29 23.44 14.55 o 5 19 0 416.66 482.58 49.12 o 6 19 0 341.57 354.02 43.62 o 7 19 0 394.65 367.74 45.20 o 8 19 0 33.70 24.55 38.08 o 0 20 0 26.16 27.93 21.69 o 1 20 0 934.44 938.62 51.77 o 2 20 0 20.71 76.44 17.04 o 3 20 0 190.98 232.07 24.28 o 4 20 0 660.66 555.03 55.76 o 5 20 0 499.25 489.20 37.20 o 6 20 0 0.34 -22.89 20.51 o 7 20 0 13.77 8.85 23.23 o 1 21 0 20.56 14.12 13.86 o 2 21 0 74.06 95.06 22.62 o 3 21 0 746.75 742.56 68.41 o 4 21 0 147.82 153.00 23.08 o 5 21 0 13.10 24.69 17.87 o 6 21 0 8.66 -6.03 21.19 o 7 21 0 43.45 22.06 25.54 o 0 22 0 848.14 816.76 71.54 o 1 22 0 104.96 114.97 23.89 o 2 22 0 43.48 35.07 20.08 o 3 22 0 61.08 68.52 16.94 o 4 22 0 326.28 316.09 30.76 o 5 22 0 4.89 -6.78 21.69 o 6 22 0 166.50 172.00 33.04 o 7 22 0 53.19 45.18 29.61 o 1 23 0 408.90 349.50 37.18 o 2 23 0 145.67 185.25 55.62 o 3 23 0 472.10 442.17 43.39 o 4 23 0 2.84 22.81 22.53 o 5 23 0 15.66 6.48 18.43 o 6 23 0 118.98 117.40 32.79 o 0 24 0 94.39 66.93 29.54 o 1 24 0 90.56 95.18 23.93 o 2 24 0 3.34 7.39 20.19 o 3 24 0 177.51 179.14 36.00 o 4 24 0 48.79 35.01 25.73 o 5 24 0 363.67 330.90 36.31 o 6 24 0 5.73 -10.82 23.25 o 1 25 0 70.32 61.74 22.52 o 2 25 0 272.73 292.84 36.54 o 3 25 0 133.64 170.19 50.31 o 4 25 0 16.55 5.37 22.26 o 5 25 0 12.86 -3.81 23.22 o 0 26 0 371.69 339.95 58.39 o 1 26 0 65.94 56.72 23.06 o 2 26 0 4.09 15.07 19.16 o 3 26 0 12.01 16.71 22.02 o 4 26 0 18.75 31.41 24.72 o 5 26 0 135.80 142.63 53.54 o 1 27 0 1.64 -2.34 19.17 o 2 27 0 146.65 175.60 31.50 o 3 27 0 231.75 176.17 34.73 o 4 27 0 73.51 62.68 42.81 o 0 28 0 46.98 72.47 34.85 o 1 28 0 197.41 247.52 42.81 o 2 28 0 3.05 -14.12 22.13 o 3 28 0 66.12 85.02 28.58 o 1 29 0 27.64 54.84 25.07 o 2 29 0 78.79 65.77 27.58 o -9 0 1 1306.44 1152.79 60.06 o -7 0 1 257.10 303.39 46.27 o -5 0 1 123.76 108.70 23.77 o -3 0 1 122.55 192.02 20.77 o -1 0 1 26924.27 28841.12 716.83 o 1 0 1 12791.67 14317.28 249.85 o 3 0 1 15510.06 17751.06 463.65 o 5 0 1 3709.75 3606.55 89.92 o 7 0 1 6772.12 6524.95 165.36 o 9 0 1 424.45 461.78 45.23 o -10 1 1 178.39 223.87 28.02 o -9 1 1 1.71 14.65 13.43 o -8 1 1 6.40 12.79 11.13 o -7 1 1 2257.59 2289.28 53.02 o -6 1 1 1248.13 1201.27 92.69 o -5 1 1 2329.27 2378.03 54.80 o -4 1 1 496.53 500.96 24.24 o -3 1 1 2358.12 2360.82 57.49 o -2 1 1 134.25 229.83 12.62 o -1 1 1 2360.03 2719.81 54.21 o 0 1 1 580.11 581.07 33.11 o 1 1 1 177.19 159.14 5.97 o 2 1 1 12724.33 14607.71 215.89 o 3 1 1 6658.88 7347.51 118.65 o 4 1 1 550.32 500.74 20.52 o 5 1 1 703.25 736.42 28.16 o 6 1 1 507.20 486.21 22.98 o 7 1 1 8.76 5.80 9.94 o 8 1 1 245.37 273.40 22.16 o 9 1 1 26.20 29.75 16.65 o 10 1 1 6.33 19.67 20.47 o -10 2 1 68.97 66.64 20.06 o -9 2 1 47.38 51.15 14.60 o -8 2 1 1578.21 1530.78 44.81 o -7 2 1 365.40 366.12 50.83 o -6 2 1 1188.29 1159.65 38.73 o -5 2 1 154.02 130.62 13.86 o -4 2 1 2571.26 2390.37 66.18 o -3 2 1 1605.96 1576.35 54.35 o -2 2 1 3566.96 4027.91 67.02 o -1 2 1 374.70 267.34 7.21 o 0 2 1 20904.28 24801.65 272.31 o 1 2 1 1142.16 1447.96 23.52 o 2 2 1 9208.06 10702.60 196.12 o 3 2 1 104.47 117.28 10.20 o 4 2 1 2461.75 2447.88 73.62 o 5 2 1 93.18 109.88 14.14 o 6 2 1 6223.59 6150.52 167.21 o 7 2 1 155.48 161.88 16.98 o 8 2 1 506.55 522.78 29.55 o 9 2 1 83.13 101.98 21.37 o 10 2 1 223.90 178.02 31.88 o -10 3 1 37.03 42.54 18.56 o -9 3 1 0.50 -10.84 12.90 o -8 3 1 376.84 365.76 38.79 o -7 3 1 132.41 136.12 19.14 o -6 3 1 1425.59 1305.58 41.04 o -5 3 1 182.62 167.80 15.81 o -4 3 1 205.50 222.85 15.23 o -3 3 1 258.66 220.97 13.19 o -2 3 1 6801.84 7549.26 116.86 o -1 3 1 17.68 27.13 4.17 o 0 3 1 253.64 349.48 7.30 o 1 3 1 7768.22 9074.39 104.18 o 2 3 1 5052.10 5179.05 73.34 o 3 3 1 1014.70 1044.65 33.70 o 4 3 1 536.47 430.07 21.84 o 5 3 1 59.50 56.46 10.52 o 6 3 1 3.75 20.01 10.01 o 7 3 1 83.71 115.75 14.95 o 8 3 1 131.38 147.72 28.58 o 9 3 1 0.37 -6.05 14.43 o 10 3 1 1.34 -16.16 27.93 o -10 4 1 18.85 40.31 18.33 o -9 4 1 520.44 479.06 35.54 o -8 4 1 444.65 383.49 29.72 o -7 4 1 8.40 6.79 10.91 o -6 4 1 19.81 12.46 9.68 o -5 4 1 1940.83 1766.93 45.47 o -4 4 1 2554.68 2898.95 59.28 o -3 4 1 5447.20 5533.24 93.01 o -2 4 1 307.39 280.05 11.35 o -1 4 1 1528.20 1668.71 32.48 o 0 4 1 28.22 32.31 3.24 o 1 4 1 29168.68 35189.84 386.87 o 2 4 1 3346.62 3917.01 58.35 o 3 4 1 473.01 388.94 16.96 o 4 4 1 376.87 358.54 19.19 o 5 4 1 2814.21 2675.92 60.41 o 6 4 1 2059.46 1976.12 53.13 o 7 4 1 5.31 -1.23 11.51 o 8 4 1 19.18 -7.27 10.40 o 9 4 1 213.85 262.60 27.64 o 10 4 1 32.77 -0.69 35.54 o -10 5 1 27.59 39.56 19.64 o -9 5 1 82.04 132.93 27.11 o -8 5 1 17.14 44.35 18.35 o -7 5 1 74.43 78.71 14.93 o -6 5 1 240.59 252.46 20.69 o -5 5 1 1034.77 1178.36 36.84 o -4 5 1 813.41 1058.89 30.54 o -3 5 1 1188.90 1267.83 30.54 o -2 5 1 246.58 227.99 9.09 o -1 5 1 146.45 160.76 8.30 o 0 5 1 2146.02 2712.73 35.95 o 1 5 1 4030.64 4317.00 54.46 o 2 5 1 7292.92 7647.38 93.00 o 3 5 1 23563.15 26962.35 396.02 o 4 5 1 34.02 64.94 9.99 o 5 5 1 22.17 26.08 9.31 o 6 5 1 272.47 246.93 21.58 o 7 5 1 820.99 829.95 71.00 o 8 5 1 203.35 202.98 23.39 o 9 5 1 561.63 573.87 48.88 o 10 5 1 3.99 19.39 34.39 o -10 6 1 98.14 151.16 33.73 o -9 6 1 30.20 37.92 25.73 o -8 6 1 786.84 811.93 52.89 o -7 6 1 1.11 7.72 10.84 o -6 6 1 71.87 90.57 14.14 o -5 6 1 286.76 284.05 19.27 o -4 6 1 2620.32 2742.07 57.49 o -3 6 1 168.93 169.72 17.43 o -2 6 1 1171.23 1097.54 21.89 o -1 6 1 0.98 2.41 2.92 o 0 6 1 936.25 911.27 16.59 o 1 6 1 904.70 804.63 15.92 o 2 6 1 395.55 380.49 11.56 o 3 6 1 72.59 121.47 11.46 o 4 6 1 1527.66 1236.78 34.83 o 5 6 1 323.69 321.69 26.27 o 6 6 1 1033.65 1120.27 39.09 o 7 6 1 33.56 18.95 12.17 o 8 6 1 65.22 63.41 15.44 o 9 6 1 57.04 76.88 28.39 o 10 6 1 160.71 101.09 42.23 o -10 7 1 103.64 128.97 31.24 o -9 7 1 72.53 141.40 26.97 o -8 7 1 66.36 127.13 26.48 o -7 7 1 534.75 638.65 44.48 o -6 7 1 2684.20 2534.74 62.43 o -5 7 1 219.10 265.88 18.95 o -4 7 1 126.54 169.19 13.49 o -3 7 1 1666.65 1867.67 40.03 o -2 7 1 6741.69 6724.50 93.59 o -1 7 1 1905.50 2030.77 29.15 o 0 7 1 7863.56 8449.84 100.55 o 1 7 1 80.44 72.94 9.03 o 2 7 1 10681.33 12132.81 143.37 o 3 7 1 3054.17 3093.69 52.84 o 4 7 1 2225.73 2205.76 50.73 o 5 7 1 19.46 20.03 8.97 o 6 7 1 2628.22 2397.58 60.95 o 7 7 1 1362.74 1202.07 55.62 o 8 7 1 161.90 146.53 27.50 o 9 7 1 30.37 43.88 22.31 o 10 7 1 3.24 42.00 37.62 o -10 8 1 55.35 63.88 26.89 o -9 8 1 313.62 314.39 40.87 o -8 8 1 11.29 -4.73 17.19 o -7 8 1 357.69 330.13 44.08 o -6 8 1 330.41 352.41 33.66 o -5 8 1 1594.52 1378.81 86.84 o -4 8 1 2157.66 2134.65 48.01 o -3 8 1 8798.25 9048.30 125.81 o -2 8 1 631.36 792.19 18.02 o -1 8 1 69.03 96.45 9.85 o 0 8 1 194.94 180.71 7.17 o 1 8 1 18327.26 19739.74 224.61 o 2 8 1 639.98 800.07 35.14 o 3 8 1 161.94 190.34 10.98 o 4 8 1 3.36 14.94 9.45 o 5 8 1 684.00 758.14 30.90 o 6 8 1 42.66 73.51 14.40 o 7 8 1 89.43 102.29 22.92 o 8 8 1 2.72 19.53 18.57 o 9 8 1 257.42 343.17 42.02 o -10 9 1 153.46 187.62 37.31 o -9 9 1 23.58 11.99 27.58 o -8 9 1 327.08 389.31 41.89 o -7 9 1 1673.30 1521.03 64.48 o -6 9 1 113.37 100.50 21.82 o -5 9 1 794.86 702.52 55.16 o -4 9 1 134.77 159.63 13.16 o -3 9 1 4897.06 5325.21 80.63 o -2 9 1 560.92 532.35 14.82 o -1 9 1 6118.76 7001.71 86.04 o 0 9 1 1537.34 1329.58 21.17 o 1 9 1 473.12 397.67 12.79 o 2 9 1 333.57 434.40 14.26 o 3 9 1 3172.92 3003.64 47.36 o 4 9 1 874.52 1013.96 63.78 o 5 9 1 156.71 126.58 16.17 o 6 9 1 452.37 444.02 28.26 o 7 9 1 1983.04 1874.64 72.90 o 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