#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/50/2205057.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_2205057_Fobs loop_ _publ_author_name 'Li, Gai-Xian' 'Li, Jian-Qing' 'Kang, Xu-Zhen' _publ_section_title ; trans-Bis[(2E)-3-(N,N-dimethylamino)-1-(2-pyridyl)prop-2-en-1-one]diisothiocyanatonickel(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m410 _journal_page_last m411 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.614 _cell_angle_gamma 90.000 _cell_length_a 8.0856 _cell_length_b 10.6352 _cell_length_c 14.5195 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.8256 _[local]_cod_data_source_file dn6198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hu1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.04 _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+1/2' '-x, -y, -z' 'x, -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 1045.13 1086.33 36.11 o 3 0 0 310.99 386.00 25.15 o 4 0 0 762.80 737.64 42.23 o 5 0 0 1255.68 1372.02 68.14 o 6 0 0 2011.05 1795.02 146.29 o 7 0 0 10.01 -14.11 28.22 o 8 0 0 36.91 12.46 35.74 o 9 0 0 534.78 490.63 102.35 o 2 1 0 5151.11 4485.99 229.97 o 3 1 0 153.72 160.52 17.58 o 4 1 0 105.91 122.89 15.66 o 5 1 0 103.33 116.56 14.28 o 6 1 0 160.89 162.02 35.27 o 7 1 0 13.44 34.34 26.22 o 8 1 0 24.29 105.69 35.94 o 9 1 0 6.80 -13.81 27.61 o 2 2 0 305.44 303.01 20.48 o 3 2 0 2126.15 1978.89 59.00 o 4 2 0 3886.88 3524.74 212.03 o 5 2 0 437.61 392.32 32.70 o 6 2 0 2088.28 1791.08 328.18 o 7 2 0 29.28 33.64 25.68 o 8 2 0 69.27 56.40 41.84 o 9 2 0 212.14 260.58 57.75 o 1 3 0 657.21 721.74 28.07 o 2 3 0 128.69 124.12 14.08 o 3 3 0 230.96 227.05 17.36 o 4 3 0 2005.54 1943.04 62.58 o 5 3 0 442.29 427.13 47.38 o 6 3 0 1155.25 1000.10 79.30 o 7 3 0 0.31 -3.24 21.16 o 8 3 0 11.75 59.75 46.52 o 9 3 0 37.45 71.26 54.99 o 0 4 0 455.32 431.39 25.57 o 1 4 0 53.31 56.54 7.88 o 2 4 0 2633.03 2421.19 74.06 o 3 4 0 2942.54 2658.96 70.69 o 4 4 0 711.04 732.17 31.65 o 5 4 0 363.01 329.08 33.29 o 6 4 0 77.61 59.81 19.97 o 7 4 0 222.82 240.25 45.54 o 8 4 0 616.20 697.65 88.24 o 9 4 0 266.27 306.29 105.36 o 1 5 0 372.89 409.61 32.75 o 2 5 0 109.82 116.88 16.95 o 3 5 0 114.60 117.60 13.20 o 4 5 0 70.30 101.74 13.90 o 5 5 0 4.73 12.89 13.86 o 6 5 0 448.94 393.29 56.06 o 7 5 0 13.18 35.85 24.49 o 8 5 0 33.91 80.40 35.86 o 0 6 0 346.76 270.88 67.66 o 1 6 0 1092.19 997.61 34.57 o 2 6 0 1385.62 1348.25 78.82 o 3 6 0 1109.41 1055.09 50.02 o 4 6 0 731.34 713.84 45.08 o 5 6 0 115.35 123.70 32.14 o 6 6 0 2.62 -5.66 19.59 o 7 6 0 109.10 135.84 37.66 o 8 6 0 41.11 74.52 35.01 o 1 7 0 10.76 15.95 10.84 o 2 7 0 198.24 248.28 27.62 o 3 7 0 33.07 46.13 15.37 o 4 7 0 242.22 201.66 26.03 o 5 7 0 10.05 39.81 18.29 o 6 7 0 4.79 17.05 24.77 o 7 7 0 1.45 45.71 29.49 o 1 8 0 752.00 635.72 92.46 o 2 8 0 46.84 75.11 18.72 o 3 8 0 1.09 6.31 12.86 o 4 8 0 309.34 325.18 33.87 o 5 8 0 579.92 586.37 57.84 o 6 8 0 154.45 130.82 38.11 o 7 8 0 24.69 56.17 34.66 o 1 9 0 61.40 83.14 30.27 o 2 9 0 1.08 1.50 16.76 o 3 9 0 25.36 39.21 19.04 o 4 9 0 1.45 6.11 15.24 o 5 9 0 7.14 -2.25 21.24 o 6 9 0 0.05 27.24 46.58 o 0 10 0 301.65 278.31 68.17 o 1 10 0 36.49 51.14 48.70 o 2 10 0 52.52 49.71 20.88 o 3 10 0 1.86 7.05 18.64 o 4 10 0 176.03 190.92 36.22 o 5 10 0 199.97 202.80 69.59 o 6 10 0 99.28 107.79 64.03 o 1 11 0 86.69 110.67 51.59 o 2 11 0 2.38 34.09 23.74 o 3 11 0 46.78 48.27 28.34 o 4 11 0 0.54 -12.30 24.61 o 0 12 0 63.84 65.37 46.89 o 1 12 0 36.16 42.29 64.79 o 2 12 0 114.34 172.52 42.37 o 3 12 0 13.60 39.03 32.76 o -9 1 1 118.74 166.57 44.86 o -8 1 1 414.51 418.53 63.76 o -7 1 1 170.22 185.28 133.25 o -6 1 1 1621.39 1622.56 96.24 o -5 1 1 398.12 395.50 24.42 o -4 1 1 161.49 192.19 27.58 o -3 1 1 116.97 132.68 14.91 o -2 1 1 7264.01 7994.09 226.62 o -1 1 1 1067.82 1250.24 51.25 o 0 1 1 9403.33 9726.25 232.79 o 2 1 1 2865.30 2829.22 73.55 o 3 1 1 4336.37 4199.73 108.01 o 4 1 1 2434.82 2580.12 72.87 o 5 1 1 77.69 129.58 34.10 o 6 1 1 12.67 26.41 20.90 o 7 1 1 562.65 621.32 70.79 o 8 1 1 378.07 348.08 58.04 o 9 1 1 214.58 150.57 52.04 o -9 2 1 1.92 -3.73 31.45 o -8 2 1 27.48 51.76 30.28 o -7 2 1 261.80 311.13 50.42 o -6 2 1 1.47 -4.34 15.63 o -5 2 1 102.27 117.69 18.60 o -4 2 1 1199.52 1240.72 45.42 o -3 2 1 833.55 835.88 37.52 o -2 2 1 100.12 112.42 14.02 o 0 2 1 345.52 374.39 15.42 o 1 2 1 1639.37 1647.00 41.68 o 2 2 1 2584.62 2394.83 59.83 o 4 2 1 611.89 572.71 33.73 o 5 2 1 936.75 980.40 67.08 o 6 2 1 8.41 26.21 21.36 o 7 2 1 18.67 24.58 23.56 o 8 2 1 0.29 8.00 27.69 o 9 2 1 35.13 23.40 35.42 o -9 3 1 116.26 110.77 66.10 o -8 3 1 359.35 386.02 60.73 o -7 3 1 64.19 45.92 25.59 o -6 3 1 701.94 624.25 62.96 o -5 3 1 3418.67 3395.11 102.23 o -4 3 1 3177.17 3114.94 92.25 o -3 3 1 316.64 318.71 26.78 o -2 3 1 1349.63 1243.69 42.63 o -1 3 1 1462.59 1359.70 44.48 o 0 3 1 648.12 627.83 21.22 o 1 3 1 1368.47 1238.07 42.17 o 2 3 1 431.14 475.98 26.37 o 3 3 1 112.19 144.28 18.29 o 4 3 1 2129.25 2177.47 69.54 o 5 3 1 1950.70 1703.22 90.83 o 6 3 1 530.40 498.32 57.03 o 7 3 1 315.56 334.79 52.88 o 8 3 1 186.94 201.50 69.62 o -9 4 1 2.70 33.59 28.23 o -8 4 1 83.36 44.13 48.85 o -7 4 1 64.51 58.21 27.11 o -6 4 1 0.13 2.46 18.29 o -5 4 1 28.23 30.68 10.41 o -4 4 1 15.17 21.82 10.14 o -3 4 1 159.36 157.57 20.07 o -2 4 1 0.66 -2.63 7.01 o -1 4 1 223.40 238.95 15.36 o 0 4 1 246.06 261.52 23.69 o 1 4 1 1.25 13.15 8.44 o 2 4 1 389.76 377.30 19.11 o 3 4 1 23.21 28.75 8.10 o 4 4 1 0.79 12.44 8.36 o 5 4 1 239.96 232.55 36.71 o 6 4 1 189.39 174.55 61.07 o 7 4 1 0.10 7.41 22.81 o 8 4 1 11.72 3.27 24.72 o -8 5 1 148.32 167.57 44.42 o -7 5 1 1.11 17.00 23.67 o -6 5 1 40.34 53.42 26.36 o -5 5 1 1464.44 1468.82 53.37 o -4 5 1 1404.44 1343.83 66.56 o -3 5 1 11.69 11.20 9.05 o -2 5 1 615.27 665.93 36.83 o -1 5 1 1169.93 1054.60 39.23 o 0 5 1 3229.79 2745.84 125.48 o 1 5 1 2275.53 2367.55 76.37 o 2 5 1 99.69 85.22 15.45 o 3 5 1 247.10 284.76 30.58 o 4 5 1 1179.40 1039.43 67.58 o 5 5 1 1508.57 1383.25 72.46 o 6 5 1 2.03 -6.08 19.01 o 7 5 1 167.36 189.27 43.02 o 8 5 1 2.21 51.56 31.23 o -8 6 1 0.28 -13.98 27.96 o -7 6 1 0.22 -3.33 22.34 o -6 6 1 154.51 176.05 29.03 o -5 6 1 1.31 27.69 13.65 o -4 6 1 69.77 79.45 19.32 o -3 6 1 451.77 542.02 37.18 o -2 6 1 105.92 102.18 30.27 o -1 6 1 701.63 719.01 41.91 o 0 6 1 563.07 535.25 29.71 o 1 6 1 696.73 687.98 64.03 o 2 6 1 703.78 715.38 63.35 o 3 6 1 76.76 111.26 19.01 o 4 6 1 2.88 28.61 11.80 o 5 6 1 29.30 23.16 25.57 o 6 6 1 20.60 38.44 33.43 o 7 6 1 120.80 160.60 44.18 o 8 6 1 5.75 6.93 30.84 o -8 7 1 115.15 207.92 58.82 o -7 7 1 95.81 142.75 95.26 o -6 7 1 256.12 252.58 38.08 o -5 7 1 140.29 126.27 22.91 o -4 7 1 59.28 85.64 21.65 o -3 7 1 108.99 83.79 17.48 o -2 7 1 674.95 657.70 53.66 o -1 7 1 1356.53 1285.68 54.26 o 0 7 1 634.69 689.91 43.48 o 1 7 1 996.14 913.83 49.42 o 2 7 1 15.99 11.79 12.87 o 3 7 1 1505.98 1343.30 59.35 o 4 7 1 708.10 626.47 45.37 o 5 7 1 36.21 27.49 17.20 o 6 7 1 6.07 49.12 29.18 o 7 7 1 198.66 174.74 44.29 o -7 8 1 20.69 65.64 36.08 o -6 8 1 47.34 48.90 23.95 o -5 8 1 36.31 30.68 19.75 o -4 8 1 82.49 111.52 22.54 o -3 8 1 29.40 30.63 14.54 o -2 8 1 45.43 40.74 16.81 o -1 8 1 69.95 93.41 22.35 o 0 8 1 10.94 -2.94 18.11 o 1 8 1 83.38 87.86 21.94 o 2 8 1 188.70 180.39 24.96 o 3 8 1 0.77 32.75 16.04 o 4 8 1 36.00 63.54 18.75 o 5 8 1 6.76 -6.19 17.23 o 6 8 1 5.15 -11.51 23.03 o 7 8 1 4.35 22.31 60.87 o -6 9 1 122.93 215.26 39.33 o -5 9 1 96.32 128.29 29.53 o -4 9 1 92.87 96.02 39.99 o -3 9 1 88.34 84.60 22.23 o -2 9 1 568.04 465.36 47.75 o -1 9 1 214.22 250.75 64.85 o 0 9 1 50.38 33.98 23.11 o 1 9 1 30.55 37.22 17.77 o 2 9 1 19.87 16.35 15.93 o 3 9 1 234.95 237.04 30.50 o 4 9 1 219.36 275.61 42.86 o 5 9 1 65.81 27.76 56.69 o 6 9 1 7.31 7.57 41.78 o -6 10 1 0.01 1.16 39.04 o -5 10 1 0.85 26.44 35.27 o -4 10 1 1.09 33.15 22.58 o -3 10 1 146.13 86.69 54.99 o -2 10 1 0.15 19.51 19.39 o -1 10 1 136.86 118.81 59.11 o 0 10 1 29.26 30.49 25.17 o 1 10 1 48.12 39.94 19.16 o 2 10 1 35.86 57.56 21.59 o 3 10 1 13.99 20.61 19.30 o 4 10 1 54.65 72.96 25.48 o 5 10 1 47.07 57.16 55.02 o -5 11 1 114.57 129.51 55.86 o -4 11 1 57.82 69.54 36.50 o -3 11 1 1.70 -5.46 20.75 o -2 11 1 101.36 63.30 43.82 o -1 11 1 32.74 25.02 23.71 o 0 11 1 86.48 80.31 31.18 o 1 11 1 186.95 131.87 34.54 o 2 11 1 51.33 60.78 23.73 o 3 11 1 3.43 38.33 23.82 o 4 11 1 41.10 41.26 37.99 o -3 12 1 0.05 12.00 26.59 o -2 12 1 4.62 12.58 23.12 o -1 12 1 6.99 42.40 29.37 o 0 12 1 1.04 -4.18 28.66 o 1 12 1 0.56 45.38 27.10 o 2 12 1 10.37 58.70 30.10 o 3 12 1 2.22 55.35 28.89 o -9 0 2 170.84 164.16 66.90 o -8 0 2 42.72 114.77 52.59 o -7 0 2 1451.96 1814.99 157.15 o -6 0 2 193.40 221.73 56.15 o -5 0 2 695.69 613.51 45.10 o -4 0 2 2459.62 2339.95 102.33 o -3 0 2 182.37 156.32 26.80 o -2 0 2 2327.35 2368.03 92.36 o -1 0 2 1430.64 1558.96 62.64 o 0 0 2 5299.66 6059.71 170.51 o 1 0 2 12039.57 13680.85 457.29 o 2 0 2 13232.00 14177.21 671.79 o 3 0 2 9549.95 9502.84 470.00 o 4 0 2 508.64 617.56 71.44 o 5 0 2 457.22 481.77 71.48 o 6 0 2 308.72 270.65 63.78 o 7 0 2 435.28 343.03 76.34 o 8 0 2 249.53 204.18 69.48 o 9 0 2 64.52 39.15 56.37 o -9 1 2 11.33 -12.17 29.46 o -8 1 2 110.13 143.32 45.09 o -7 1 2 179.70 165.58 38.66 o -6 1 2 135.74 113.96 29.94 o -5 1 2 0.54 0.51 6.39 o -4 1 2 399.90 412.69 35.06 o -3 1 2 36.12 49.51 18.32 o -2 1 2 1231.54 1314.78 59.46 o -1 1 2 7.83 13.21 5.94 o 1 1 2 796.10 729.60 45.63 o 2 1 2 1508.61 1481.40 42.40 o 3 1 2 192.84 211.24 29.75 o 4 1 2 15.38 20.35 6.85 o 5 1 2 116.70 115.84 26.78 o 6 1 2 12.74 -5.21 17.54 o 7 1 2 0.02 27.36 29.38 o 8 1 2 1.87 -11.07 26.64 o 9 1 2 4.48 49.15 36.83 o -9 2 2 144.43 179.21 46.70 o -8 2 2 31.80 37.24 27.82 o -7 2 2 138.11 134.27 52.77 o -6 2 2 741.72 736.17 53.92 o -5 2 2 1140.35 1110.42 46.78 o -4 2 2 2140.99 2187.15 81.06 o -3 2 2 2264.21 2312.40 81.84 o -2 2 2 98.53 105.68 29.35 o -1 2 2 34240.25 35866.42 847.56 o 0 2 2 53.86 81.98 12.13 o 2 2 2 215.53 196.64 15.05 o 3 2 2 1308.80 1165.80 50.29 o 4 2 2 1019.34 953.47 44.20 o 5 2 2 1824.67 1616.79 230.50 o 6 2 2 188.42 209.77 40.14 o 7 2 2 339.36 365.03 55.54 o 8 2 2 595.97 657.49 109.86 o 9 2 2 78.10 68.13 64.07 o -9 3 2 0.12 23.68 32.09 o -8 3 2 3.72 7.16 25.85 o -7 3 2 531.04 608.16 69.45 o -6 3 2 200.02 226.04 36.24 o -5 3 2 787.48 800.99 42.25 o -4 3 2 296.92 369.03 39.84 o -3 3 2 210.25 207.67 28.45 o -2 3 2 989.54 979.58 36.25 o -1 3 2 8817.33 8761.37 216.77 o 0 3 2 4843.12 4797.47 149.47 o 1 3 2 0.03 0.81 8.27 o 2 3 2 16.23 10.69 6.61 o 4 3 2 189.02 163.38 15.17 o 5 3 2 7.37 18.93 15.36 o 6 3 2 10.66 12.50 14.90 o 7 3 2 108.08 82.31 29.20 o 8 3 2 79.47 48.02 30.46 o -9 4 2 25.41 8.39 43.98 o -8 4 2 147.73 232.84 74.31 o -7 4 2 552.73 641.91 68.93 o -6 4 2 453.42 572.88 48.95 o -5 4 2 1362.63 1392.37 66.10 o -4 4 2 246.30 222.41 31.25 o -3 4 2 18.84 14.83 9.37 o -2 4 2 5061.96 4977.13 134.08 o 0 4 2 39.49 50.24 7.38 o 1 4 2 64.76 62.60 13.54 o 2 4 2 116.03 126.41 11.80 o 3 4 2 1669.09 1532.69 47.30 o 4 4 2 1481.30 1292.31 44.75 o 5 4 2 1005.71 974.29 58.11 o 6 4 2 20.03 57.91 25.08 o 7 4 2 34.44 17.11 32.69 o 8 4 2 461.08 520.49 77.38 o -8 5 2 99.24 127.32 38.74 o -7 5 2 73.43 105.66 32.34 o -6 5 2 47.46 64.98 23.34 o -5 5 2 581.52 599.18 42.92 o -4 5 2 188.74 216.31 24.61 o -3 5 2 94.74 128.38 18.64 o -2 5 2 459.06 468.75 29.93 o -1 5 2 3.46 9.93 6.47 o 0 5 2 33.97 35.50 8.43 o 1 5 2 82.55 67.82 14.29 o 2 5 2 72.76 62.03 15.00 o 3 5 2 215.21 253.86 26.29 o 4 5 2 31.10 32.15 12.39 o 5 5 2 604.18 528.27 62.87 o 6 5 2 76.18 68.98 35.96 o 7 5 2 34.51 5.17 21.79 o 8 5 2 0.77 18.76 28.04 o -8 6 2 65.18 69.87 33.93 o -7 6 2 20.65 81.47 31.04 o -6 6 2 268.04 289.64 61.07 o -5 6 2 394.09 421.17 36.48 o -4 6 2 152.26 161.85 22.08 o -3 6 2 41.33 59.90 14.49 o -2 6 2 765.08 718.62 40.73 o -1 6 2 2680.18 2575.43 79.49 o 0 6 2 452.84 418.35 35.38 o 1 6 2 380.67 433.68 34.06 o 2 6 2 305.65 305.47 29.63 o 3 6 2 998.35 973.75 52.11 o 4 6 2 1871.44 1685.88 67.32 o 5 6 2 576.16 506.51 63.99 o 6 6 2 3.15 24.37 32.80 o 7 6 2 111.53 113.66 37.86 o 8 6 2 34.57 18.41 28.85 o -8 7 2 17.44 39.44 36.22 o -7 7 2 6.57 51.97 29.65 o -6 7 2 4.31 11.51 20.50 o -5 7 2 3.43 9.35 13.36 o -4 7 2 0.05 17.94 13.25 o -3 7 2 158.55 171.68 22.57 o -2 7 2 291.14 258.75 25.42 o -1 7 2 0.66 4.69 10.71 o 0 7 2 167.86 165.67 21.02 o 1 7 2 49.77 88.91 18.42 o 2 7 2 10.00 -5.58 11.16 o 3 7 2 86.85 115.07 21.25 o 4 7 2 59.17 69.97 22.32 o 5 7 2 0.27 -7.53 15.07 o 6 7 2 3.27 -19.36 38.72 o 7 7 2 1.81 19.40 30.11 o -7 8 2 59.54 44.17 34.59 o -6 8 2 72.40 125.47 28.68 o -5 8 2 291.46 289.35 33.64 o -4 8 2 295.42 260.18 29.82 o -3 8 2 236.92 217.32 27.13 o -2 8 2 49.24 68.19 20.78 o -1 8 2 49.64 76.13 20.72 o 0 8 2 225.97 259.39 42.91 o 1 8 2 1852.07 1708.04 72.83 o 2 8 2 259.81 238.66 29.05 o 3 8 2 123.85 167.79 27.36 o 4 8 2 30.69 24.80 18.78 o 5 8 2 4.74 5.22 28.78 o 6 8 2 190.86 107.36 71.97 o 7 8 2 248.26 347.82 68.38 o -6 9 2 3.06 -3.69 27.23 o -5 9 2 66.92 90.81 55.77 o -4 9 2 45.16 56.40 30.85 o -3 9 2 10.75 28.44 31.65 o -2 9 2 35.56 57.21 22.84 o -1 9 2 81.43 92.80 36.45 o 0 9 2 10.29 23.08 21.52 o 1 9 2 67.35 61.92 21.21 o 2 9 2 33.20 46.34 20.22 o 3 9 2 126.32 148.30 25.33 o 4 9 2 0.02 16.21 18.77 o 5 9 2 2.03 1.03 21.51 o 6 9 2 28.82 39.44 31.95 o -6 10 2 22.11 28.07 40.31 o -4 10 2 103.56 70.75 66.83 o -3 10 2 42.04 16.00 23.37 o -2 10 2 130.11 66.12 43.56 o -1 10 2 205.75 180.55 42.58 o 0 10 2 72.32 118.20 33.94 o 1 10 2 100.14 86.65 24.19 o 2 10 2 37.23 56.72 21.22 o 3 10 2 20.86 31.40 21.56 o 4 10 2 17.24 75.84 29.77 o 5 10 2 80.24 130.34 32.52 o -5 11 2 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