#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181244 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232261.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_2232261_Fobs loop_ _publ_author_name 'Wang, Chen-Yi' 'Li, Jing-Fen' 'Wu, Xiang' 'Tu, Hai-Yu' 'Zhu, Pei-Fei' _publ_section_title ; (2-{[1-(Pyridin-2-yl)ethylidene]aminomethyl}pyridine-\k^3^N,N',N'')bis(thiocyanato-\kN)zinc ; _journal_coeditor_code HB6391 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1616 _journal_volume 67 _journal_year 2011 _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 110.945 _cell_angle_gamma 90.000 _cell_length_a 14.2720 _cell_length_b 8.6330 _cell_length_c 15.3380 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7830 _cod_data_source_file hb6391Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 419.42 _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 11675.19 13800.05 245.06 o 4 0 0 151.62 258.13 11.44 o 6 0 0 3374.09 3442.25 73.52 o 8 0 0 2506.53 2540.44 62.08 o 10 0 0 2385.91 2230.03 60.45 o 12 0 0 937.08 890.38 39.21 o 14 0 0 437.02 584.87 37.58 o 1 1 0 35616.14 30090.68 378.30 o 3 1 0 6745.61 7379.61 95.86 o 5 1 0 237.66 213.55 8.61 o 7 1 0 4357.32 4067.06 61.19 o 9 1 0 75.64 41.89 8.09 o 11 1 0 1336.02 1618.11 54.73 o 13 1 0 375.92 303.87 29.41 o 15 1 0 46.28 81.69 24.51 o 0 2 0 1334.63 1388.50 22.50 o 2 2 0 13502.04 13682.22 194.12 o 4 2 0 1514.83 1400.49 28.02 o 6 2 0 3.49 -2.33 3.92 o 8 2 0 1387.20 1311.19 27.86 o 10 2 0 3.67 9.80 13.07 o 12 2 0 6.46 13.07 16.34 o 14 2 0 30.56 35.94 21.24 o 16 2 0 1.87 -13.07 21.24 o 1 3 0 11120.58 11297.47 104.53 o 3 3 0 2202.02 2052.67 27.91 o 5 3 0 10258.54 9882.55 106.14 o 7 3 0 1078.26 1166.43 27.77 o 9 3 0 2318.19 2695.64 75.15 o 11 3 0 198.03 145.40 22.87 o 13 3 0 45.44 99.66 22.87 o 15 3 0 109.09 124.16 27.77 o 0 4 0 7100.85 7589.67 104.50 o 2 4 0 13097.43 13539.46 126.16 o 4 4 0 1466.43 1623.37 20.87 o 6 4 0 3274.19 3216.25 52.10 o 8 4 0 2821.10 2643.36 73.52 o 10 4 0 39.06 68.62 17.97 o 12 4 0 461.06 514.62 37.58 o 14 4 0 269.02 233.62 31.04 o 1 5 0 2649.34 2903.39 34.45 o 3 5 0 8.58 4.80 3.96 o 5 5 0 327.55 280.20 17.97 o 7 5 0 51.31 31.04 14.70 o 9 5 0 297.91 261.40 26.14 o 11 5 0 333.11 328.38 32.67 o 13 5 0 80.39 112.73 26.14 o 15 5 0 25.49 -4.90 24.51 o 0 6 0 1431.53 1566.43 52.28 o 2 6 0 77.91 71.05 8.66 o 4 6 0 461.61 422.77 18.83 o 6 6 0 1637.56 1677.83 57.18 o 8 6 0 41.99 19.60 16.34 o 10 6 0 14.94 -4.90 17.97 o 12 6 0 20.33 11.44 19.60 o 14 6 0 5.18 22.87 24.51 o 1 7 0 564.10 559.99 33.59 o 3 7 0 1298.79 1379.42 28.57 o 5 7 0 660.06 705.77 39.21 o 7 7 0 999.04 927.95 45.74 o 9 7 0 467.30 459.08 37.58 o 11 7 0 74.89 68.62 26.14 o 13 7 0 36.05 27.77 26.14 o 0 8 0 294.99 385.56 27.77 o 2 8 0 102.71 105.20 13.86 o 4 8 0 124.66 138.87 15.52 o 6 8 0 979.85 983.50 50.65 o 8 8 0 158.22 163.37 27.77 o 10 8 0 77.41 125.80 31.04 o 1 9 0 41.26 55.55 19.60 o 3 9 0 1.92 11.44 14.70 o 5 9 0 20.26 6.53 19.60 o 7 9 0 7.75 3.27 21.24 o 9 9 0 0.14 9.80 24.51 o -15 1 1 73.40 47.38 21.24 o -13 1 1 541.19 571.80 37.58 o -11 1 1 758.54 746.64 24.66 o -9 1 1 2098.69 2099.04 62.08 o -7 1 1 1722.64 1594.04 29.97 o -5 1 1 14.48 28.10 3.92 o -3 1 1 28.44 32.01 7.35 o -1 1 1 6372.49 6971.06 90.68 o 1 1 1 8473.34 8805.71 112.63 o 3 1 1 65.46 82.31 8.17 o 5 1 1 1154.64 1057.41 31.86 o 7 1 1 2214.56 2010.47 35.76 o 9 1 1 2922.53 2870.17 50.16 o 11 1 1 610.75 566.92 26.96 o 13 1 1 168.05 197.68 26.14 o 15 1 1 58.35 45.74 22.87 o -16 2 1 144.28 156.84 27.77 o -14 2 1 250.67 276.10 31.04 o -12 2 1 451.05 473.78 34.31 o -10 2 1 1281.41 1289.01 47.38 o -8 2 1 826.69 871.82 21.59 o -6 2 1 3451.21 3493.68 51.64 o -4 2 1 4468.31 4671.60 53.36 o -2 2 1 19035.78 19790.35 205.93 o 0 2 1 56.46 75.55 7.22 o 2 2 1 5945.88 6061.77 66.01 o 4 2 1 6109.14 6496.45 87.71 o 6 2 1 1929.42 1908.60 34.31 o 8 2 1 1255.38 1274.84 27.44 o 10 2 1 1456.56 1397.57 32.10 o 12 2 1 561.17 609.38 35.94 o 14 2 1 78.04 73.52 24.51 o 16 2 1 89.80 171.54 29.41 o -15 3 1 51.54 11.44 21.24 o -13 3 1 169.89 196.05 27.77 o -11 3 1 78.04 104.56 21.24 o -9 3 1 59.54 68.62 17.97 o -7 3 1 405.67 380.66 24.51 o -5 3 1 3875.36 3976.05 48.54 o -3 3 1 655.05 607.17 14.00 o -1 3 1 98.03 119.71 4.65 o 1 3 1 3379.23 3339.27 35.08 o 3 3 1 58.14 58.35 12.25 o 5 3 1 2050.87 2040.33 27.70 o 7 3 1 8.69 10.13 5.44 o 9 3 1 207.64 182.98 21.24 o 11 3 1 17.16 -3.27 14.70 o 13 3 1 75.13 96.39 24.51 o 15 3 1 41.18 14.70 22.87 o -16 4 1 10.17 -19.60 24.51 o -14 4 1 80.16 101.29 24.51 o -12 4 1 147.76 150.30 24.51 o -10 4 1 205.67 196.05 22.87 o -8 4 1 890.18 870.77 39.21 o -6 4 1 67.29 63.00 10.95 o -4 4 1 3219.72 3179.49 42.29 o -2 4 1 276.14 308.17 7.96 o 0 4 1 563.38 506.65 18.16 o 2 4 1 477.73 446.91 12.92 o 4 4 1 3119.23 2937.50 43.53 o 6 4 1 1368.77 1477.45 47.38 o 8 4 1 406.82 341.45 26.14 o 10 4 1 317.49 294.07 27.77 o 12 4 1 1.15 -14.70 17.97 o 14 4 1 27.32 31.04 22.87 o -15 5 1 130.88 119.26 29.41 o -13 5 1 307.01 279.37 32.67 o -11 5 1 637.13 710.67 42.48 o -9 5 1 217.73 176.44 22.87 o -7 5 1 3280.80 3280.51 86.59 o -5 5 1 1073.81 954.09 20.43 o -3 5 1 1539.87 1463.88 20.92 o -1 5 1 3577.61 3453.65 39.17 o 1 5 1 306.43 266.69 9.17 o 3 5 1 4547.85 4236.96 53.06 o 5 5 1 1372.41 1197.20 28.59 o 7 5 1 3600.98 3693.85 93.12 o 9 5 1 534.17 503.19 34.31 o 11 5 1 299.73 365.95 34.31 o 13 5 1 92.59 66.98 22.87 o -14 6 1 61.92 29.41 24.51 o -12 6 1 73.04 44.11 22.87 o -10 6 1 229.35 187.88 27.77 o -8 6 1 914.79 934.49 45.74 o -6 6 1 59.84 49.01 16.34 o -4 6 1 2438.52 2511.96 39.55 o -2 6 1 774.68 835.39 19.81 o 0 6 1 3548.52 3283.76 39.77 o 2 6 1 906.45 906.79 25.41 o 4 6 1 1729.61 1726.25 48.19 o 6 6 1 81.33 102.92 17.97 o 8 6 1 65.89 55.55 17.97 o 10 6 1 785.41 818.49 44.11 o 12 6 1 48.08 4.90 19.60 o -13 7 1 8.44 -16.34 22.87 o -11 7 1 1.45 -16.34 19.60 o -9 7 1 132.71 148.67 27.77 o -7 7 1 194.25 163.37 24.51 o -5 7 1 1.73 -7.19 8.61 o -3 7 1 20.07 0.94 7.48 o -1 7 1 183.03 185.95 11.92 o 1 7 1 0.09 -11.16 7.44 o 3 7 1 339.08 303.53 17.21 o 5 7 1 452.81 478.68 34.31 o 7 7 1 7.07 3.27 16.34 o 9 7 1 8.37 -14.70 16.34 o 11 7 1 3.71 9.80 22.87 o -12 8 1 74.61 65.35 29.41 o -10 8 1 232.63 196.05 34.31 o -8 8 1 156.29 205.85 29.41 o -6 8 1 241.30 269.56 31.04 o -4 8 1 62.74 42.92 12.55 o -2 8 1 1108.32 1078.98 35.13 o 0 8 1 221.26 230.35 24.51 o 2 8 1 748.71 645.32 34.31 o 4 8 1 305.63 312.29 19.54 o 6 8 1 133.13 119.26 24.51 o 8 8 1 220.24 261.40 32.67 o 10 8 1 54.14 49.01 24.51 o -9 9 1 206.16 233.62 35.94 o -7 9 1 228.38 245.06 34.31 o -5 9 1 559.22 566.90 42.48 o -3 9 1 173.07 186.24 24.51 o -1 9 1 315.94 274.47 27.77 o 1 9 1 898.28 919.79 44.11 o 3 9 1 208.92 220.55 24.51 o 5 9 1 423.13 562.00 42.48 o 7 9 1 132.09 163.37 29.41 o 9 9 1 117.35 135.60 32.67 o 0 10 1 5.18 -9.80 16.34 o 2 10 1 121.97 120.90 22.87 o -12 0 2 705.37 937.76 40.84 o -10 0 2 1378.52 1244.90 42.48 o -8 0 2 2768.33 2911.29 68.62 o -6 0 2 2880.10 3440.62 73.52 o -4 0 2 175913.00 149608.52 13648.11 o -2 0 2 14298.23 14500.92 259.76 o 0 0 2 15666.87 16654.16 295.70 o 2 0 2 17635.56 19795.81 352.88 o 4 0 2 67.36 106.19 9.80 o 6 0 2 4520.96 4139.85 86.59 o 8 0 2 3446.42 3357.30 78.42 o 10 0 2 2426.62 2457.12 66.98 o 12 0 2 279.84 207.48 22.87 o 14 0 2 187.11 263.03 29.41 o -15 1 2 276.20 323.48 32.67 o -13 1 2 34.27 11.44 14.70 o -11 1 2 1068.09 1111.75 40.03 o -9 1 2 19.52 41.43 7.44 o -7 1 2 851.21 899.12 20.70 o -5 1 2 18605.08 18229.01 189.88 o -3 1 2 44893.33 44669.85 561.94 o -1 1 2 6602.03 7304.37 135.60 o 1 1 2 9495.30 10008.18 181.34 o 3 1 2 21258.83 19563.06 247.79 o 5 1 2 122.68 182.99 9.24 o 7 1 2 3203.17 3438.89 54.86 o 9 1 2 1826.75 1557.48 33.44 o 11 1 2 250.30 329.83 17.88 o 13 1 2 103.66 96.39 22.87 o 15 1 2 5.40 -1.63 19.60 o -16 2 2 19.62 22.87 21.24 o -14 2 2 41.55 47.38 19.60 o -12 2 2 182.78 133.97 21.24 o -10 2 2 399.04 490.12 29.41 o -8 2 2 18.62 19.31 5.44 o -6 2 2 2501.69 2211.77 29.49 o -4 2 2 9023.23 9535.22 127.65 o -2 2 2 9643.29 10531.98 138.63 o 0 2 2 1085.40 1320.02 18.17 o 2 2 2 742.17 633.88 19.60 o 4 2 2 1880.59 2093.78 34.60 o 6 2 2 1155.43 1067.89 23.02 o 8 2 2 3.71 1.19 6.28 o 10 2 2 38.90 70.40 10.21 o 12 2 2 71.07 114.36 21.24 o 14 2 2 14.43 3.27 19.60 o -15 3 2 61.60 27.77 22.87 o -13 3 2 370.14 423.13 34.31 o -11 3 2 521.81 488.48 32.67 o -9 3 2 2939.78 2744.65 75.15 o -7 3 2 304.16 320.91 31.86 o -5 3 2 10102.79 10513.93 143.82 o -3 3 2 23303.76 22479.77 289.95 o -1 3 2 201.24 182.24 6.47 o 1 3 2 5831.22 5653.44 64.13 o 3 3 2 3851.48 4107.66 49.56 o 5 3 2 11169.84 10626.45 115.99 o 7 3 2 356.14 287.88 16.34 o 9 3 2 122.34 182.98 19.60 o 11 3 2 599.84 532.59 34.31 o 13 3 2 104.38 73.52 22.87 o 15 3 2 76.11 75.15 27.77 o -16 4 2 87.71 84.95 27.77 o -14 4 2 185.73 187.88 31.04 o -12 4 2 809.41 736.81 42.48 o -10 4 2 261.23 318.58 27.77 o -8 4 2 533.89 509.72 31.04 o -6 4 2 10213.23 10052.90 142.08 o -4 4 2 6089.01 6558.45 96.46 o -2 4 2 13964.90 14805.24 158.35 o 0 4 2 1431.41 1474.64 22.51 o 2 4 2 2575.64 2254.72 31.13 o 4 4 2 5897.59 5798.30 67.51 o 6 4 2 914.55 944.42 21.53 o 8 4 2 2155.63 2099.33 63.72 o 10 4 2 331.79 267.93 26.14 o 12 4 2 201.75 238.52 29.41 o 14 4 2 129.15 99.66 27.77 o -15 5 2 32.50 8.17 24.51 o -13 5 2 38.81 35.94 22.87 o -11 5 2 7.53 -6.53 17.97 o -9 5 2 517.16 460.71 32.67 o -7 5 2 19.27 11.87 8.61 o -5 5 2 737.41 830.96 25.34 o -3 5 2 1119.92 1175.41 34.31 o -1 5 2 295.13 263.14 10.29 o 1 5 2 1491.20 1372.87 27.08 o 3 5 2 10.71 3.81 4.72 o 5 5 2 239.71 195.70 12.55 o 7 5 2 301.27 292.44 24.51 o 9 5 2 320.94 341.45 29.41 o 11 5 2 390.45 336.55 32.67 o 13 5 2 0.17 -9.80 19.60 o -14 6 2 22.31 -11.44 22.87 o -12 6 2 30.44 24.51 21.24 o -10 6 2 355.26 370.85 34.31 o -8 6 2 137.76 119.26 22.87 o -6 6 2 255.49 259.66 16.72 o -4 6 2 1385.35 1321.74 44.11 o -2 6 2 19.47 6.41 7.44 o 0 6 2 715.71 740.29 17.87 o 2 6 2 1488.07 1533.18 26.71 o 4 6 2 140.50 152.07 13.89 o 6 6 2 302.60 259.76 24.51 o 8 6 2 45.65 47.38 16.34 o 10 6 2 12.78 -14.70 17.97 o 12 6 2 25.17 6.53 22.87 o -13 7 2 35.84 45.74 27.77 o -11 7 2 640.55 661.66 45.74 o -9 7 2 706.67 707.40 44.11 o -7 7 2 596.28 611.09 26.49 o -5 7 2 31.79 34.06 22.06 o -3 7 2 846.93 915.38 53.91 o -1 7 2 1031.17 1097.87 30.04 o 1 7 2 1330.84 1271.64 31.75 o 3 7 2 2881.59 3017.73 56.02 o 5 7 2 751.65 713.94 37.58 o 7 7 2 11.38 17.97 17.97 o 9 7 2 237.07 233.62 29.41 o 11 7 2 104.54 150.30 29.41 o -12 8 2 26.54 -6.53 26.14 o -10 8 2 339.22 305.51 37.58 o -8 8 2 132.13 179.71 31.04 o -6 8 2 160.15 220.14 19.03 o -4 8 2 87.28 100.67 23.69 o -2 8 2 22.45 6.62 13.89 o 0 8 2 505.07 532.59 32.67 o 2 8 2 1238.50 1228.56 47.38 o 4 8 2 208.16 180.87 16.05 o 6 8 2 194.22 243.42 31.04 o 8 8 2 110.51 148.67 26.14 o 10 8 2 58.29 34.31 26.14 o -9 9 2 5.33 -17.97 22.87 o -7 9 2 8.34 -3.27 19.60 o -5 9 2 7.74 -6.53 10.87 o -3 9 2 1.00 9.80 14.70 o -1 9 2 18.80 17.97 16.34 o 1 9 2 0.04 -14.70 14.70 o 3 9 2 5.41 13.07 14.70 o 5 9 2 17.12 8.17 21.24 o 7 9 2 5.57 19.60 22.87 o 9 9 2 4.01 -9.80 22.87 o -2 10 2 67.13 70.25 21.24 o 0 10 2 138.50 96.39 22.87 o 2 10 2 65.27 65.35 21.24 o -15 1 3 66.18 78.42 22.87 o -13 1 3 379.37 400.26 31.04 o -11 1 3 705.56 724.07 23.49 o -9 1 3 754.92 732.02 22.06 o -7 1 3 2713.90 2839.51 36.62 o -5 1 3 569.21 519.01 11.11 o -3 1 3 142.85 190.75 7.41 o -1 1 3 1477.97 1690.90 35.94 o 1 1 3 23493.06 24165.64 303.82 o 3 1 3 4108.23 3987.93 57.76 o 5 1 3 2703.63 2632.20 107.01 o 7 1 3 1700.32 1677.49 63.72 o 9 1 3 793.39 770.97 27.77 o 11 1 3 353.11 365.36 18.48 o 13 1 3 132.60 107.83 21.24 o 15 1 3 8.13 37.58 21.24 o -16 2 3 175.38 214.02 32.67 o -14 2 3 254.65 308.77 32.67 o -12 2 3 210.46 191.15 24.51 o -10 2 3 1872.54 1916.36 60.45 o -8 2 3 967.53 902.97 17.60 o -6 2 3 4415.18 4701.40 55.39 o -4 2 3 5181.60 5472.97 109.46 o -2 2 3 10443.02 10669.76 138.50 o 0 2 3 1485.39 1447.83 31.86 o 2 2 3 351.05 323.08 44.11 o 4 2 3 7221.17 7028.20 97.02 o 6 2 3 4212.34 3941.13 61.19 o 8 2 3 1391.83 1328.94 29.97 o 10 2 3 370.79 320.49 27.77 o 12 2 3 503.71 509.72 34.31 o 14 2 3 43.51 34.31 21.24 o -17 3 3 8.16 19.60 24.51 o -15 3 3 3.37 1.63 21.24 o -13 3 3 141.61 132.33 24.51 o -11 3 3 53.97 31.04 16.34 o -9 3 3 34.16 47.90 10.21 o -7 3 3 880.11 821.86 23.49 o -5 3 3 471.76 457.93 16.05 o -3 3 3 6623.08 6509.44 92.99 o -1 3 3 103.24 80.28 9.96 o 1 3 3 900.84 787.75 14.76 o 3 3 3 673.66 724.95 14.76 o 5 3 3 1012.00 1030.20 23.49 o 7 3 3 748.94 678.36 19.99 o 9 3 3 142.29 168.27 19.60 o 11 3 3 12.72 4.90 16.34 o 13 3 3 12.41 13.07 19.60 o 15 3 3 10.44 22.87 24.51 o -16 4 3 69.88 66.98 29.41 o -14 4 3 92.57 68.62 24.51 o -12 4 3 242.78 220.55 29.41 o -10 4 3 62.76 63.72 17.97 o -8 4 3 601.42 659.39 22.76 o -6 4 3 206.56 160.68 13.25 o -4 4 3 2224.04 2262.21 42.70 o -2 4 3 2.86 -2.68 3.60 o 0 4 3 323.58 299.23 9.57 o 2 4 3 1642.18 1749.39 26.68 o 4 4 3 1340.53 1257.90 21.65 o 6 4 3 1917.02 1898.82 29.74 o 8 4 3 0.79 -3.27 13.07 o 10 4 3 98.70 104.56 21.24 o 12 4 3 25.68 6.53 17.97 o 14 4 3 20.87 35.94 22.87 o -15 5 3 173.27 160.10 32.67 o -13 5 3 286.26 245.06 32.67 o -11 5 3 637.76 630.62 40.84 o -9 5 3 130.88 121.85 13.72 o -7 5 3 819.94 789.31 25.82 o -5 5 3 5487.44 5445.52 131.51 o -3 5 3 34.00 19.60 7.44 o -1 5 3 4972.22 4583.50 57.06 o 1 5 3 1950.41 2083.83 31.40 o 3 5 3 4390.83 4298.44 55.02 o 5 5 3 1708.71 1627.95 40.03 o 7 5 3 2031.02 2069.93 63.72 o 9 5 3 233.29 243.42 26.14 o 11 5 3 28.55 40.84 21.24 o 13 5 3 124.96 184.61 29.41 o -14 6 3 2.14 0.00 24.51 o -12 6 3 219.14 267.93 34.31 o -10 6 3 296.47 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