#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204465.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_2204465_Fobs loop_ _publ_author_name 'Li, Zong-Xiao' 'Zhang, Xin-Li' _publ_section_title ; Tetrapyridinedithiocyanatocopper(II) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1597 _journal_page_last m1598 _journal_volume 60 _journal_year 2004 _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 107.245 _cell_angle_gamma 90.000 _cell_length_a 12.4205 _cell_length_b 12.9988 _cell_length_c 15.1803 _exptl_crystal_F_000 1020.00 _reflns_d_resolution_high 0.7965 _[local]_cod_data_source_file ci6461Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' li1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 358.92 _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, -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 6085.17 5735.46 87.40 o 4 0 0 3135.22 2667.69 47.48 o 6 0 0 8103.23 7182.30 112.25 o 8 0 0 3217.88 3278.99 89.77 o 10 0 0 3706.68 3778.71 105.82 o 12 0 0 669.16 682.10 38.16 o 14 0 0 214.09 258.20 28.03 o 1 1 0 158.24 114.03 2.91 o 3 1 0 8467.51 9941.01 106.39 o 5 1 0 1126.37 1228.88 16.74 o 7 1 0 1303.27 1534.53 21.08 o 9 1 0 50.79 72.39 8.94 o 11 1 0 1.04 -0.98 5.45 o 13 1 0 112.85 106.56 13.10 o 0 2 0 8858.65 9433.61 114.07 o 2 2 0 36278.88 37646.16 391.65 o 4 2 0 28372.93 29561.97 308.53 o 6 2 0 20572.19 21492.34 263.06 o 8 2 0 3329.50 3090.01 46.96 o 10 2 0 863.30 816.10 27.11 o 12 2 0 429.50 466.32 22.14 o 14 2 0 227.93 272.23 20.16 o 1 3 0 30139.63 34365.54 380.85 o 3 3 0 694.76 759.16 13.03 o 5 3 0 53.11 66.21 6.74 o 7 3 0 4950.86 5200.73 71.90 o 9 3 0 1.62 5.43 4.54 o 11 3 0 116.86 114.29 13.46 o 13 3 0 31.54 25.62 8.58 o 0 4 0 2096.88 3405.00 55.48 o 2 4 0 35088.70 36565.43 377.86 o 4 4 0 25120.09 27125.84 282.59 o 6 4 0 3583.72 3550.64 39.15 o 8 4 0 5543.50 5441.64 91.31 o 10 4 0 507.93 488.28 20.54 o 12 4 0 715.99 699.78 27.35 o 14 4 0 550.32 593.18 55.13 o 1 5 0 410.71 572.25 10.22 o 3 5 0 12.68 2.01 3.51 o 5 5 0 96.24 91.30 6.22 o 7 5 0 474.41 490.92 21.21 o 9 5 0 1481.21 1447.06 25.76 o 11 5 0 342.80 303.50 17.20 o 13 5 0 64.55 62.96 9.54 o 0 6 0 673.15 422.88 13.40 o 2 6 0 13303.88 13227.19 141.79 o 4 6 0 2975.25 2494.62 32.54 o 6 6 0 678.03 640.11 13.37 o 8 6 0 3563.05 3401.14 46.72 o 10 6 0 2128.39 2051.38 44.38 o 12 6 0 738.25 700.97 39.27 o 1 7 0 2818.65 2924.85 37.13 o 3 7 0 2521.61 3096.23 39.29 o 5 7 0 2061.77 2261.17 31.32 o 7 7 0 1491.21 1415.82 35.72 o 9 7 0 126.41 117.28 9.87 o 11 7 0 137.93 101.53 13.57 o 13 7 0 5.91 27.97 12.84 o 0 8 0 3280.59 2979.76 55.78 o 2 8 0 2405.14 2179.75 30.39 o 4 8 0 1883.33 1664.72 31.92 o 6 8 0 1582.88 1520.84 37.35 o 8 8 0 364.98 363.80 14.92 o 10 8 0 1912.47 1848.22 70.44 o 12 8 0 802.48 758.12 33.53 o 1 9 0 380.61 429.95 19.73 o 3 9 0 185.35 157.47 9.00 o 5 9 0 287.55 253.09 10.77 o 7 9 0 0.36 3.97 7.02 o 9 9 0 37.95 37.26 7.64 o 11 9 0 79.09 60.39 12.31 o 0 10 0 7568.59 7431.96 124.01 o 2 10 0 208.43 239.90 10.71 o 4 10 0 1431.11 1305.49 27.60 o 6 10 0 2908.62 2787.44 60.14 o 8 10 0 483.27 431.16 17.17 o 10 10 0 361.16 360.54 16.88 o 1 11 0 114.44 122.60 9.13 o 3 11 0 75.45 63.20 7.35 o 5 11 0 395.70 338.22 17.77 o 7 11 0 236.77 255.16 14.48 o 9 11 0 188.67 173.58 13.38 o 11 11 0 7.75 0.14 10.93 o 0 12 0 440.27 459.47 28.28 o 2 12 0 1020.68 934.76 24.01 o 4 12 0 566.45 580.08 24.32 o 6 12 0 831.45 790.71 29.12 o 8 12 0 283.53 319.07 16.09 o 10 12 0 115.57 138.15 13.48 o 1 13 0 436.17 440.61 20.24 o 3 13 0 79.39 76.09 8.51 o 5 13 0 88.74 103.04 12.65 o 7 13 0 15.86 11.85 7.38 o 9 13 0 21.98 19.39 7.81 o 0 14 0 271.58 273.51 25.68 o 2 14 0 1222.74 1205.57 30.31 o 4 14 0 293.69 343.28 19.85 o 6 14 0 4.10 9.49 7.37 o 1 15 0 47.27 51.47 10.13 o 3 15 0 0.13 8.31 5.79 o 5 15 0 11.81 19.28 8.77 o 0 16 0 202.03 175.59 24.33 o 2 16 0 323.40 369.97 18.34 o -15 1 1 496.09 498.05 60.38 o -13 1 1 518.33 552.72 24.44 o -11 1 1 411.06 414.27 33.28 o -9 1 1 10216.88 10545.33 171.34 o -7 1 1 2098.97 1867.75 29.61 o -5 1 1 13851.34 14517.28 178.25 o -3 1 1 46333.84 47141.00 564.80 o -1 1 1 36006.40 33856.52 393.55 o 1 1 1 18161.36 18609.65 237.15 o 3 1 1 1498.96 906.23 14.32 o 5 1 1 195.28 470.36 11.12 o 7 1 1 3924.95 3779.44 45.90 o 9 1 1 5052.37 5005.40 94.77 o 11 1 1 168.78 145.65 13.75 o 13 1 1 362.97 439.83 22.68 o -14 2 1 8.61 8.91 7.67 o -12 2 1 450.80 415.24 20.70 o -10 2 1 1310.83 1293.48 35.04 o -8 2 1 248.07 234.81 14.83 o -6 2 1 868.56 912.20 17.41 o -4 2 1 1726.56 2053.71 36.18 o -2 2 1 29909.53 33355.00 309.28 o 0 2 1 2226.06 2485.51 27.77 o 2 2 1 9017.07 11312.06 119.17 o 4 2 1 263.87 231.13 6.25 o 6 2 1 2265.29 2426.17 31.11 o 8 2 1 393.85 434.84 12.88 o 10 2 1 387.01 402.18 18.73 o 12 2 1 111.24 147.43 14.78 o 14 2 1 32.62 37.00 10.37 o -13 3 1 656.71 671.45 27.42 o -11 3 1 737.51 760.82 39.02 o -9 3 1 2067.31 2001.16 47.48 o -7 3 1 14474.42 15281.21 190.96 o -5 3 1 15419.38 16329.90 173.26 o -3 3 1 91.28 324.41 5.95 o -1 3 1 5566.16 5138.42 64.61 o 1 3 1 22310.80 22870.27 237.79 o 3 3 1 15042.58 15552.36 163.74 o 5 3 1 12620.26 12828.78 158.20 o 7 3 1 803.88 590.81 14.99 o 9 3 1 67.51 81.89 9.58 o 11 3 1 1416.44 1483.17 40.65 o 13 3 1 187.25 175.58 16.42 o -14 4 1 20.96 15.25 8.89 o -12 4 1 4.54 -7.46 5.50 o -10 4 1 361.90 340.32 34.45 o -8 4 1 1.67 4.98 3.46 o -6 4 1 731.71 842.96 12.61 o -4 4 1 168.12 190.47 6.75 o -2 4 1 4699.97 5607.52 62.04 o 0 4 1 1627.03 1813.04 23.88 o 2 4 1 4376.50 5341.02 59.46 o 4 4 1 10635.50 12599.87 134.97 o 6 4 1 470.87 561.61 11.27 o 8 4 1 205.04 194.63 9.26 o 10 4 1 211.70 193.86 14.27 o 12 4 1 308.31 251.29 20.07 o 14 4 1 4.26 18.27 15.31 o -13 5 1 565.95 604.79 22.37 o -11 5 1 4555.29 4476.02 72.48 o -9 5 1 301.26 320.14 10.94 o -7 5 1 4898.03 4825.92 59.65 o -5 5 1 2276.46 2117.55 25.45 o -3 5 1 10798.12 11592.37 124.46 o -1 5 1 11400.58 11000.40 105.28 o 1 5 1 1982.91 1546.94 20.76 o 3 5 1 5829.55 6555.73 73.30 o 5 5 1 10628.63 10195.94 111.90 o 7 5 1 1303.90 1163.30 23.55 o 9 5 1 246.93 222.23 9.76 o 11 5 1 2218.96 2196.82 54.60 o 13 5 1 224.23 238.99 21.78 o -14 6 1 33.31 31.54 13.65 o -12 6 1 105.90 101.39 10.72 o -10 6 1 0.23 1.87 4.81 o -8 6 1 0.12 -1.31 3.05 o -6 6 1 444.35 427.61 9.24 o -4 6 1 4124.83 4650.87 54.87 o -2 6 1 5126.39 5659.47 64.66 o 0 6 1 6073.42 7182.88 80.17 o 2 6 1 3792.73 4665.84 54.36 o 4 6 1 802.22 769.41 13.87 o 6 6 1 865.63 951.91 16.87 o 8 6 1 538.73 506.83 13.95 o 10 6 1 3.35 17.29 15.43 o 12 6 1 5.95 14.80 8.89 o -13 7 1 251.54 238.74 28.52 o -11 7 1 667.64 720.66 29.93 o -9 7 1 897.56 991.34 20.93 o -7 7 1 1051.62 988.36 19.44 o -5 7 1 1779.95 1586.02 23.99 o -3 7 1 3152.91 2597.00 34.23 o -1 7 1 5004.35 5129.38 53.79 o 1 7 1 970.54 613.92 24.04 o 3 7 1 2989.83 2579.29 38.05 o 5 7 1 2642.03 2662.69 35.80 o 7 7 1 4063.13 4160.17 78.21 o 9 7 1 1705.26 1558.64 33.92 o 11 7 1 1345.55 1190.22 40.85 o 13 7 1 58.41 67.73 16.11 o -12 8 1 0.76 2.38 8.19 o -10 8 1 986.62 875.99 25.84 o -8 8 1 215.51 231.06 12.22 o -6 8 1 1.43 2.46 3.07 o -4 8 1 55.05 47.87 4.49 o -2 8 1 87.09 74.45 5.15 o 0 8 1 2523.62 2814.99 37.65 o 2 8 1 550.28 656.49 13.34 o 4 8 1 65.18 73.82 22.03 o 6 8 1 267.65 264.67 14.74 o 8 8 1 14.15 6.87 5.22 o 10 8 1 127.88 153.30 16.62 o 12 8 1 95.99 84.48 21.05 o -11 9 1 83.37 109.90 14.58 o -9 9 1 2564.63 2528.60 47.62 o -7 9 1 5.95 1.45 3.98 o -5 9 1 426.70 429.04 20.87 o -3 9 1 3202.13 2989.65 40.23 o -1 9 1 645.81 558.55 15.44 o 1 9 1 4216.99 4246.28 62.45 o 3 9 1 4126.63 4080.16 61.24 o 5 9 1 514.91 505.01 15.37 o 7 9 1 1146.46 1099.36 46.80 o 9 9 1 1958.41 1891.12 40.18 o 11 9 1 83.01 73.22 13.58 o -10 10 1 76.89 63.53 8.93 o -8 10 1 4.02 7.57 5.28 o -6 10 1 54.49 62.51 7.79 o -4 10 1 0.36 6.61 3.83 o -2 10 1 2389.34 2243.14 33.25 o 0 10 1 155.31 133.73 10.28 o 2 10 1 2115.68 2124.76 38.06 o 4 10 1 333.13 308.72 12.60 o 6 10 1 0.88 0.47 5.22 o 8 10 1 83.53 74.22 9.54 o 10 10 1 21.12 22.78 6.96 o -11 11 1 66.41 77.75 14.83 o -9 11 1 654.61 636.79 21.86 o -7 11 1 351.25 319.28 16.28 o -5 11 1 1232.59 1163.36 34.05 o -3 11 1 1161.48 1184.20 34.06 o -1 11 1 27.29 15.34 4.44 o 1 11 1 759.79 709.33 19.72 o 3 11 1 2856.37 2795.58 70.29 o 5 11 1 1205.27 1040.48 32.33 o 7 11 1 577.34 534.83 23.65 o 9 11 1 502.31 545.09 20.99 o -10 12 1 29.62 18.88 7.73 o -8 12 1 686.55 660.47 22.36 o -6 12 1 19.87 10.94 7.18 o -4 12 1 246.33 209.78 12.12 o -2 12 1 161.57 159.82 10.79 o 0 12 1 273.98 252.79 12.64 o 2 12 1 4.18 6.79 4.28 o 4 12 1 40.16 46.13 7.35 o 6 12 1 34.32 30.81 8.43 o 8 12 1 0.07 5.03 5.86 o -9 13 1 30.83 29.38 12.16 o -7 13 1 456.84 422.53 22.20 o -5 13 1 594.15 587.36 24.91 o -3 13 1 131.69 200.68 12.49 o -1 13 1 1868.09 1900.98 52.06 o 1 13 1 1451.48 1396.51 32.15 o 3 13 1 3.52 2.65 4.30 o 5 13 1 606.33 654.50 26.80 o 7 13 1 131.80 161.55 16.43 o -6 14 1 3.05 -6.83 6.24 o -4 14 1 34.01 15.58 7.28 o -2 14 1 2.09 4.25 4.75 o 0 14 1 13.98 26.98 7.73 o 2 14 1 4.19 -1.48 4.80 o 4 14 1 7.32 10.43 7.07 o 6 14 1 5.93 10.90 7.71 o -5 15 1 140.22 160.97 28.65 o -3 15 1 186.73 192.04 13.72 o -1 15 1 667.15 663.87 27.45 o 1 15 1 236.66 241.18 27.17 o 3 15 1 48.60 63.35 8.93 o 5 15 1 170.16 244.65 23.46 o -2 16 1 145.85 133.14 16.07 o 0 16 1 80.72 93.52 13.36 o 2 16 1 64.76 53.90 9.66 o -14 0 2 707.09 739.52 42.35 o -12 0 2 1867.05 1958.26 69.40 o -10 0 2 58.96 52.48 11.61 o -8 0 2 4742.91 4745.06 118.79 o -6 0 2 8159.44 8467.71 219.92 o -4 0 2 51.04 262.20 10.25 o -2 0 2 9754.26 9964.78 210.04 o 0 0 2 27255.17 28857.91 952.58 o 2 0 2 26695.06 33648.60 699.14 o 4 0 2 760.27 351.21 10.74 o 6 0 2 6939.48 7004.34 85.20 o 8 0 2 215.81 206.83 17.90 o 10 0 2 1254.75 1370.50 53.71 o 12 0 2 43.22 67.30 16.42 o 14 0 2 163.36 180.53 24.82 o -15 1 2 13.16 22.80 9.84 o -13 1 2 15.09 10.02 6.67 o -11 1 2 393.17 397.87 18.76 o -9 1 2 461.22 501.93 21.86 o -7 1 2 2451.80 3010.23 43.51 o -5 1 2 7731.26 9562.48 119.51 o -3 1 2 10657.88 13073.83 137.91 o -1 1 2 77.92 81.20 3.64 o 1 1 2 1810.18 2036.18 27.68 o 3 1 2 17798.06 20414.35 204.62 o 5 1 2 831.87 1007.17 15.92 o 7 1 2 892.97 951.21 13.66 o 9 1 2 99.86 114.14 13.64 o 11 1 2 36.23 36.65 8.62 o 13 1 2 136.63 116.95 14.70 o -14 2 2 227.18 259.81 39.70 o -12 2 2 437.11 448.00 21.29 o -10 2 2 1687.55 1742.01 42.13 o -8 2 2 3367.49 3240.55 47.87 o -6 2 2 9790.86 10330.13 130.27 o -4 2 2 93.05 329.31 7.08 o -2 2 2 78.38 328.22 6.54 o 0 2 2 8289.54 8124.71 74.97 o 2 2 2 22.77 84.44 10.90 o 4 2 2 2136.73 1821.66 38.21 o 6 2 2 337.98 164.57 5.93 o 8 2 2 1829.30 1717.75 31.23 o 10 2 2 601.83 569.16 22.96 o 12 2 2 115.18 169.53 15.76 o 14 2 2 207.89 267.19 27.29 o -15 3 2 69.93 77.12 13.15 o -13 3 2 9.78 3.53 8.21 o -11 3 2 1412.61 1339.73 37.52 o -9 3 2 2142.48 2044.08 62.23 o -7 3 2 152.19 186.26 7.92 o -5 3 2 5286.99 5990.76 66.80 o -3 3 2 7.56 1.26 1.38 o -1 3 2 3160.98 3852.90 38.28 o 1 3 2 15743.57 17809.07 187.36 o 3 3 2 156.97 127.96 6.76 o 5 3 2 1271.20 1422.11 23.26 o 7 3 2 671.67 770.93 20.90 o 9 3 2 2379.67 2232.96 50.25 o 11 3 2 114.12 97.55 11.98 o 13 3 2 111.93 118.03 14.24 o -14 4 2 343.98 412.49 23.21 o -12 4 2 351.73 348.96 25.93 o -10 4 2 974.67 1023.96 39.20 o -8 4 2 1278.77 1273.08 24.81 o -6 4 2 24.68 9.75 3.33 o -4 4 2 20138.86 20283.74 190.54 o -2 4 2 3167.91 2808.05 29.96 o 0 4 2 26.52 157.78 5.97 o 2 4 2 31647.53 32237.58 334.57 o 4 4 2 212.14 86.37 4.36 o 6 4 2 546.93 472.56 10.66 o 8 4 2 493.78 535.24 15.52 o 10 4 2 499.96 532.05 21.98 o 12 4 2 1071.09 1039.83 34.67 o -13 5 2 14.92 16.53 6.45 o -11 5 2 250.92 244.65 13.86 o -9 5 2 38.27 37.23 4.85 o -7 5 2 1289.95 1436.40 23.52 o -5 5 2 483.53 627.15 10.69 o -3 5 2 2.82 4.58 1.73 o -1 5 2 235.43 281.08 6.40 o 1 5 2 1826.47 2244.18 28.11 o 3 5 2 979.00 1240.61 18.25 o 5 5 2 603.87 641.39 12.73 o 7 5 2 764.05 802.25 24.22 o 9 5 2 13.93 31.36 4.91 o 11 5 2 139.24 142.57 15.61 o 13 5 2 42.66 29.24 10.56 o -14 6 2 81.20 49.73 13.22 o -12 6 2 109.29 164.39 12.73 o -10 6 2 1472.50 1544.71 41.53 o -8 6 2 625.89 543.31 13.82 o -6 6 2 338.34 271.49 7.20 o -4 6 2 9214.79 9262.20 91.60 o -2 6 2 3664.31 3367.91 41.34 o 0 6 2 579.55 1238.23 27.98 o 2 6 2 9358.64 9090.13 99.84 o 4 6 2 3488.44 3508.80 43.60 o 6 6 2 3847.54 4015.37 57.94 o 8 6 2 1996.40 1984.79 38.68 o 10 6 2 24.63 64.28 11.33 o 12 6 2 361.57 364.71 24.97 o -13 7 2 27.09 27.30 10.08 o -11 7 2 156.60 147.71 12.08 o -9 7 2 1209.58 1101.21 22.26 o -7 7 2 2.82 4.13 3.13 o -5 7 2 1126.04 1062.67 16.50 o -3 7 2 912.64 921.80 16.31 o -1 7 2 1797.58 2152.94 26.48 o 1 7 2 1248.18 1141.41 22.28 o 3 7 2 843.19 848.26 15.08 o 5 7 2 0.82 7.87 3.88 o 7 7 2 1236.35 1166.74 32.54 o 9 7 2 389.78 340.03 15.15 o 11 7 2 196.65 196.88 19.19 o -12 8 2 473.69 545.38 27.15 o -10 8 2 939.19 904.85 25.14 o -8 8 2 66.99 77.96 7.30 o -6 8 2 1566.38 1472.43 25.04 o -4 8 2 156.10 102.31 5.89 o -2 8 2 6462.25 6689.65 77.63 o 0 8 2 6070.71 6136.98 72.15 o 2 8 2 810.61 791.93 25.92 o 4 8 2 4580.00 4599.99 67.08 o 6 8 2 709.40 755.55 25.56 o 8 8 2 1467.18 1270.03 56.55 o 10 8 2 794.20 798.86 32.30 o 12 8 2 19.31 24.23 11.70 o -11 9 2 0.94 5.53 7.04 o -9 9 2 14.92 29.33 6.85 o -7 9 2 10.92 14.98 4.06 o -5 9 2 3.91 5.61 2.65 o -3 9 2 117.07 152.57 7.41 o -1 9 2 410.06 448.04 11.98 o 1 9 2 1180.49 1265.13 25.99 o 3 9 2 29.54 23.29 4.63 o 5 9 2 0.12 -0.03 3.35 o 7 9 2 47.07 52.72 9.34 o 9 9 2 19.92 8.01 5.74 o 11 9 2 20.80 18.99 10.49 o -12 10 2 249.02 259.02 22.39 o -10 10 2 7.78 17.40 6.19 o -8 10 2 740.70 791.45 23.01 o -6 10 2 1594.34 1618.29 33.24 o -4 10 2 42.92 37.31 5.46 o -2 10 2 1578.43 1532.42 25.59 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