#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228678.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_2228678_Fobs loop_ _publ_author_name 'Xian, Hua' 'Duan, Hai-Bao' _publ_section_title ; Bis[1-(3-cyanobenzyl)pyridinium] bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(II) ; _journal_coeditor_code BX2332 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m70 _journal_volume 67 _journal_year 2011 _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 91.278 _cell_angle_gamma 90.000 _cell_length_a 11.6333 _cell_length_b 8.7088 _cell_length_c 16.6921 _exptl_crystal_F_000 264.00 _reflns_d_resolution_high 0.8301 _[local]_cod_data_source_file bx2332Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _m090324a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.34 _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 5063.56 5185.00 68.26 o 3 0 0 16236.09 16798.01 201.98 o 4 0 0 1466.78 1522.68 50.40 o 5 0 0 182.09 186.42 14.98 o 6 0 0 209.52 263.09 18.75 o 7 0 0 111.22 78.51 13.52 o 8 0 0 194.09 275.69 29.92 o 9 0 0 97.58 74.36 24.18 o 10 0 0 237.47 251.63 22.36 o 11 0 0 12.91 -4.23 12.29 o 12 0 0 662.72 793.75 81.00 o 13 0 0 65.03 34.70 37.96 o 2 1 0 1203.02 1218.33 19.57 o 3 1 0 1530.49 1477.06 46.58 o 4 1 0 909.84 825.12 17.84 o 5 1 0 30.12 25.52 6.75 o 6 1 0 688.67 667.40 20.39 o 7 1 0 121.23 113.23 12.42 o 8 1 0 25.07 32.72 6.95 o 9 1 0 100.33 71.11 9.22 o 10 1 0 168.24 189.13 16.72 o 11 1 0 0.57 11.99 7.98 o 12 1 0 118.07 71.66 14.64 o 13 1 0 1.86 28.78 18.93 o 0 2 0 474.18 599.37 50.27 o 1 2 0 51.76 86.30 14.35 o 2 2 0 3765.37 3712.28 57.57 o 3 2 0 2446.97 2336.94 47.93 o 4 2 0 3710.51 3744.56 70.04 o 5 2 0 129.09 132.50 16.93 o 6 2 0 1820.44 1950.73 48.07 o 7 2 0 25.83 43.93 9.07 o 8 2 0 393.40 441.97 36.77 o 9 2 0 494.21 578.46 36.03 o 10 2 0 927.76 880.36 41.10 o 11 2 0 441.77 428.59 44.19 o 12 2 0 308.72 313.06 53.59 o 13 2 0 50.03 -9.49 41.64 o 1 3 0 5370.25 5407.76 66.20 o 2 3 0 1934.93 1859.78 38.82 o 3 3 0 1734.94 1691.89 35.53 o 4 3 0 1517.39 1590.28 35.27 o 5 3 0 1022.31 1002.23 88.17 o 6 3 0 141.35 144.02 16.04 o 7 3 0 8.74 15.61 14.01 o 8 3 0 240.56 243.82 31.01 o 9 3 0 10.34 23.19 12.22 o 10 3 0 52.22 59.11 11.73 o 11 3 0 60.04 13.85 20.28 o 12 3 0 59.67 46.65 30.14 o 13 3 0 4.87 35.89 35.73 o 0 4 0 10890.93 11351.44 223.64 o 1 4 0 3658.43 3537.90 64.73 o 2 4 0 6371.34 6448.45 91.03 o 3 4 0 2497.27 2423.74 57.03 o 4 4 0 825.35 831.15 27.08 o 5 4 0 1.77 17.00 9.62 o 6 4 0 125.37 96.93 14.40 o 7 4 0 271.12 275.37 22.81 o 8 4 0 0.90 13.91 15.49 o 9 4 0 134.75 102.39 14.97 o 10 4 0 314.21 249.68 44.02 o 11 4 0 16.14 121.01 33.96 o 12 4 0 155.84 156.57 64.98 o 1 5 0 0.11 11.97 8.46 o 2 5 0 11.84 26.08 14.46 o 3 5 0 147.11 150.08 14.17 o 4 5 0 16.34 30.06 17.12 o 5 5 0 12.72 30.55 11.75 o 6 5 0 15.51 75.48 16.99 o 7 5 0 0.14 48.23 12.75 o 8 5 0 486.75 491.04 41.55 o 9 5 0 95.69 66.43 30.07 o 10 5 0 50.54 6.54 64.18 o 11 5 0 28.64 -42.02 43.25 o 12 5 0 37.86 102.70 32.87 o 0 6 0 318.86 292.18 63.50 o 1 6 0 787.01 833.39 37.88 o 2 6 0 256.04 269.39 22.01 o 3 6 0 86.96 83.88 11.51 o 4 6 0 638.52 609.28 33.07 o 5 6 0 34.70 31.04 16.12 o 6 6 0 1023.25 1123.57 48.34 o 7 6 0 145.00 109.02 23.66 o 8 6 0 923.56 956.29 159.53 o 9 6 0 45.14 46.97 29.43 o 10 6 0 137.25 173.52 61.31 o 11 6 0 79.25 63.87 36.61 o 1 7 0 116.49 118.22 19.27 o 2 7 0 1089.47 1128.20 51.42 o 3 7 0 429.28 498.32 37.67 o 4 7 0 1550.38 1519.99 67.44 o 5 7 0 10.17 -5.16 28.64 o 6 7 0 67.42 65.33 17.04 o 7 7 0 22.75 32.43 21.18 o 8 7 0 7.49 63.99 32.93 o 9 7 0 34.97 93.32 42.71 o 10 7 0 12.71 41.43 35.17 o 0 8 0 750.73 640.18 75.30 o 1 8 0 567.73 518.08 45.34 o 2 8 0 639.43 646.83 53.64 o 3 8 0 228.77 245.05 32.30 o 4 8 0 338.39 351.08 39.15 o 5 8 0 2.06 36.07 20.63 o 6 8 0 28.01 61.53 21.64 o 7 8 0 47.49 65.49 45.03 o 8 8 0 35.76 80.63 43.45 o 9 8 0 0.92 70.33 53.07 o 1 9 0 173.72 112.75 25.14 o 2 9 0 19.26 33.24 38.16 o 3 9 0 0.83 31.95 27.89 o 4 9 0 0.61 31.01 23.43 o 5 9 0 12.84 14.15 28.20 o 6 9 0 3.99 66.88 32.46 o 7 9 0 12.25 71.10 71.29 o 0 10 0 40.01 94.79 43.00 o 1 10 0 6.43 -28.44 28.76 o 2 10 0 142.25 81.99 26.51 o 3 10 0 2.49 50.22 17.45 o 4 10 0 298.44 165.12 49.77 o -13 1 1 66.90 52.02 31.53 o -12 1 1 369.55 331.91 45.93 o -11 1 1 151.68 140.80 25.17 o -10 1 1 698.01 791.87 28.26 o -9 1 1 571.00 670.53 27.83 o -8 1 1 556.02 590.58 39.20 o -7 1 1 401.15 414.40 20.98 o -6 1 1 100.78 110.83 9.49 o -5 1 1 35.66 29.65 5.54 o -4 1 1 112.12 121.22 7.74 o -3 1 1 948.54 913.70 47.55 o -2 1 1 1179.98 1202.21 65.02 o -1 1 1 5159.01 5077.59 51.56 o 1 1 1 4421.30 4363.57 84.80 o 2 1 1 8096.41 7611.16 298.38 o 3 1 1 28137.10 27453.61 1075.83 o 4 1 1 626.87 574.48 18.60 o 5 1 1 530.03 533.77 19.73 o 6 1 1 780.24 779.58 23.69 o 7 1 1 460.00 464.76 20.39 o 8 1 1 16.86 33.22 11.02 o 9 1 1 194.30 211.60 17.31 o 10 1 1 88.61 72.78 11.05 o 11 1 1 71.23 63.60 12.27 o 12 1 1 390.56 414.74 40.82 o 13 1 1 60.72 43.90 28.27 o -13 2 1 3.45 56.43 40.68 o -12 2 1 85.20 69.13 48.19 o -11 2 1 9.41 23.72 23.63 o -10 2 1 1.54 11.07 10.24 o -9 2 1 4.74 37.74 10.18 o -8 2 1 397.10 409.56 28.80 o -7 2 1 79.08 83.25 13.69 o -6 2 1 124.58 138.97 13.11 o -5 2 1 1.16 14.38 14.11 o -4 2 1 267.02 259.98 12.16 o -3 2 1 156.29 121.64 14.61 o -2 2 1 1945.68 1909.86 29.73 o -1 2 1 48.44 108.58 14.89 o 0 2 1 145.16 222.95 25.32 o 1 2 1 305.92 402.93 21.42 o 2 2 1 4612.88 4442.00 60.93 o 3 2 1 1864.24 1887.99 35.71 o 4 2 1 2154.77 2238.76 55.53 o 5 2 1 167.73 146.14 21.41 o 6 2 1 303.59 351.62 16.07 o 7 2 1 78.59 68.52 9.51 o 8 2 1 17.23 13.82 10.17 o 9 2 1 0.23 6.82 12.09 o 10 2 1 62.30 53.42 10.50 o 11 2 1 18.94 0.54 15.39 o 12 2 1 6.63 39.00 15.88 o 13 2 1 28.86 62.21 27.59 o -13 3 1 15.44 18.73 25.43 o -12 3 1 115.61 104.40 32.83 o -11 3 1 283.26 357.32 60.82 o -10 3 1 984.48 1032.90 95.34 o -9 3 1 655.41 674.28 36.40 o -8 3 1 295.59 277.05 17.77 o -7 3 1 344.67 356.74 34.44 o -6 3 1 1319.75 1470.50 44.01 o -5 3 1 2.95 19.28 6.46 o -4 3 1 65.35 41.71 14.86 o -3 3 1 12.38 18.36 6.68 o -2 3 1 4660.29 4805.82 73.96 o -1 3 1 4107.07 4269.55 160.12 o 0 3 1 4360.24 4667.92 200.87 o 1 3 1 123.75 101.48 14.27 o 2 3 1 3643.48 3596.21 60.50 o 3 3 1 3798.75 3751.05 62.39 o 4 3 1 3733.34 3894.63 62.17 o 5 3 1 164.50 146.42 13.15 o 6 3 1 986.84 1111.82 28.67 o 7 3 1 21.58 41.64 10.29 o 8 3 1 285.95 302.17 26.82 o 9 3 1 163.97 142.16 18.84 o 10 3 1 94.54 86.60 17.39 o 11 3 1 18.18 14.60 12.84 o 12 3 1 139.98 170.27 73.17 o 13 3 1 69.16 114.21 57.06 o -12 4 1 26.05 -5.04 51.15 o -11 4 1 0.08 123.09 46.20 o -10 4 1 9.79 12.66 46.43 o -9 4 1 295.93 344.79 53.15 o -8 4 1 279.96 281.98 34.47 o -7 4 1 0.36 28.22 14.63 o -6 4 1 29.32 27.81 14.77 o -5 4 1 10.83 40.31 25.61 o -4 4 1 398.74 417.57 20.50 o -3 4 1 97.09 92.30 14.70 o -2 4 1 1325.24 1332.38 38.10 o -1 4 1 1057.12 1039.23 32.39 o 0 4 1 1831.03 1884.51 43.47 o 1 4 1 1163.30 1251.53 34.85 o 2 4 1 572.88 588.23 30.10 o 3 4 1 1856.06 1763.78 40.42 o 4 4 1 589.94 578.20 23.62 o 5 4 1 5.94 4.18 10.25 o 6 4 1 126.74 118.24 12.71 o 7 4 1 1.01 28.52 8.07 o 8 4 1 15.65 43.96 21.21 o 9 4 1 17.54 2.61 12.03 o 10 4 1 12.81 54.02 24.04 o 11 4 1 90.60 51.11 19.95 o 12 4 1 36.11 -1.20 57.94 o -12 5 1 160.08 165.68 72.69 o -11 5 1 102.90 69.72 126.36 o -10 5 1 303.43 238.50 87.35 o -9 5 1 14.46 42.63 28.04 o -8 5 1 60.30 157.40 42.52 o -7 5 1 105.68 50.64 18.38 o -6 5 1 34.47 29.34 18.61 o -5 5 1 4.45 54.93 11.41 o -4 5 1 18.99 33.51 7.16 o -3 5 1 1550.99 1630.39 42.32 o -2 5 1 867.20 847.77 36.35 o -1 5 1 903.62 908.39 50.88 o 0 5 1 2891.56 2778.70 108.13 o 1 5 1 5488.61 5422.28 95.62 o 2 5 1 6055.79 6383.63 122.97 o 3 5 1 378.34 399.49 32.08 o 4 5 1 153.68 127.03 15.94 o 5 5 1 232.35 228.59 18.51 o 6 5 1 529.16 570.40 57.40 o 7 5 1 1.69 12.82 8.56 o 8 5 1 252.39 217.85 41.34 o 9 5 1 5.43 6.45 38.57 o 10 5 1 121.60 130.77 41.99 o 11 5 1 288.92 347.83 72.33 o 12 5 1 140.43 138.35 54.75 o -11 6 1 22.74 37.00 39.56 o -10 6 1 0.63 115.85 37.14 o -9 6 1 42.72 53.68 32.82 o -8 6 1 26.69 33.85 15.72 o -7 6 1 201.99 191.02 27.71 o -6 6 1 1191.74 1292.95 47.81 o -5 6 1 679.76 640.58 36.77 o -4 6 1 156.19 87.45 14.36 o -3 6 1 460.84 502.93 29.60 o -2 6 1 169.89 186.83 19.50 o -1 6 1 110.79 88.17 14.54 o 0 6 1 12.00 39.07 12.31 o 1 6 1 727.41 769.01 36.95 o 2 6 1 0.15 48.80 11.86 o 3 6 1 4.26 62.19 14.81 o 4 6 1 637.67 662.75 38.42 o 5 6 1 64.39 44.08 14.06 o 6 6 1 20.79 31.77 13.39 o 7 6 1 58.25 62.83 10.94 o 8 6 1 45.77 88.08 57.19 o 9 6 1 33.57 41.29 31.13 o 10 6 1 8.10 5.84 32.82 o 11 6 1 10.54 106.35 37.74 o -10 7 1 48.00 136.23 43.86 o -9 7 1 179.56 85.66 32.03 o -8 7 1 311.48 501.40 92.44 o -7 7 1 96.73 152.74 41.78 o -6 7 1 526.28 486.75 41.40 o -5 7 1 210.30 242.82 38.91 o -4 7 1 754.12 793.76 49.49 o -3 7 1 44.75 57.48 14.02 o -2 7 1 2.69 17.14 20.95 o -1 7 1 258.72 218.04 24.09 o 0 7 1 277.02 307.93 29.38 o 1 7 1 433.32 424.23 33.35 o 2 7 1 225.12 257.79 32.79 o 3 7 1 391.86 403.13 50.69 o 4 7 1 745.40 743.95 46.95 o 5 7 1 3.83 21.91 14.86 o 6 7 1 636.03 618.24 50.49 o 7 7 1 239.84 287.93 46.37 o 8 7 1 486.34 443.92 70.76 o 9 7 1 34.44 133.67 47.05 o 10 7 1 18.33 -41.89 53.23 o -9 8 1 34.82 101.14 47.67 o -8 8 1 99.31 74.02 36.36 o -7 8 1 75.41 97.66 48.55 o -6 8 1 5.03 60.52 36.80 o -5 8 1 142.37 86.31 31.04 o -4 8 1 396.91 440.87 58.64 o -3 8 1 692.80 759.54 55.87 o -2 8 1 53.75 66.14 37.34 o -1 8 1 382.79 372.37 50.62 o 0 8 1 40.99 56.16 23.48 o 1 8 1 6.29 22.18 17.46 o 2 8 1 18.12 61.07 22.28 o 3 8 1 178.66 119.07 25.88 o 4 8 1 548.30 637.42 59.31 o 5 8 1 562.30 591.47 66.62 o 6 8 1 92.72 42.78 26.16 o 7 8 1 22.25 59.29 43.60 o 8 8 1 44.67 -22.66 55.84 o 9 8 1 64.26 61.94 40.92 o -7 9 1 1.17 -42.60 81.12 o -6 9 1 0.44 59.46 93.19 o -5 9 1 1.11 14.21 23.53 o -4 9 1 158.67 165.39 55.85 o -3 9 1 263.93 266.16 79.14 o -2 9 1 641.36 642.64 69.24 o -1 9 1 337.52 370.51 55.43 o 0 9 1 208.58 133.28 60.97 o 1 9 1 337.30 279.63 47.66 o 2 9 1 278.78 201.91 32.38 o 3 9 1 209.10 228.26 46.25 o 4 9 1 83.34 54.67 26.38 o 5 9 1 46.02 34.22 22.74 o 6 9 1 12.18 58.13 46.79 o 7 9 1 1.40 77.84 35.14 o -4 10 1 0.08 24.01 19.81 o -3 10 1 3.90 12.13 35.00 o -2 10 1 0.57 31.84 40.68 o -1 10 1 33.09 77.13 34.13 o 0 10 1 70.44 48.61 28.71 o 1 10 1 79.53 104.62 26.81 o 2 10 1 11.01 -41.72 61.86 o 3 10 1 12.62 77.96 45.88 o 4 10 1 46.03 101.36 27.13 o -13 0 2 335.82 303.15 80.80 o -12 0 2 23.73 35.64 15.28 o -11 0 2 290.15 256.94 30.55 o -10 0 2 211.43 213.40 20.91 o -9 0 2 772.37 850.97 62.42 o -8 0 2 118.97 144.59 17.47 o -7 0 2 13.64 10.96 10.24 o -6 0 2 35.33 30.99 17.24 o -5 0 2 658.83 710.79 27.97 o -4 0 2 188.81 177.69 16.43 o -3 0 2 2805.75 2739.02 52.58 o -2 0 2 276.55 248.79 17.66 o 1 0 2 2614.71 2704.59 46.59 o 2 0 2 24969.33 25121.31 295.85 o 3 0 2 18893.95 19134.22 235.86 o 4 0 2 4305.45 4269.44 75.00 o 5 0 2 196.08 196.40 18.11 o 6 0 2 310.25 308.94 26.45 o 7 0 2 13.01 9.66 13.10 o 8 0 2 26.72 22.03 12.88 o 9 0 2 457.91 485.01 34.95 o 10 0 2 83.34 33.53 19.04 o 11 0 2 1.70 66.18 28.77 o 12 0 2 664.67 668.21 88.39 o 13 0 2 8.41 1.74 26.45 o -13 1 2 10.23 -17.26 33.89 o -12 1 2 221.40 176.90 22.61 o -11 1 2 127.77 83.84 11.61 o -10 1 2 230.70 282.06 25.57 o -9 1 2 27.92 24.77 7.19 o -8 1 2 971.02 1001.45 26.88 o -7 1 2 174.63 189.96 11.58 o -6 1 2 477.82 496.36 17.31 o -5 1 2 9.93 17.00 4.28 o -4 1 2 478.51 423.13 16.88 o -3 1 2 3852.22 3712.00 81.06 o -2 1 2 3141.77 2956.20 43.38 o -1 1 2 9706.01 8997.55 140.97 o 0 1 2 2231.98 2030.12 48.90 o 1 1 2 5325.21 4849.92 96.77 o 2 1 2 16104.02 14315.80 687.93 o 3 1 2 29806.79 30049.64 725.39 o 4 1 2 1108.99 1049.10 26.10 o 5 1 2 86.70 106.67 13.57 o 6 1 2 1409.50 1450.61 32.49 o 7 1 2 69.02 56.44 12.31 o 8 1 2 63.62 63.18 8.95 o 9 1 2 148.34 143.30 11.98 o 10 1 2 47.92 32.68 7.70 o 11 1 2 53.02 34.96 9.94 o 12 1 2 1.86 37.86 12.19 o 13 1 2 51.37 48.20 17.52 o -13 2 2 0.47 37.72 38.20 o -12 2 2 110.41 158.89 65.54 o -11 2 2 408.60 400.39 29.66 o -10 2 2 1017.13 1004.84 99.99 o -9 2 2 2150.44 2294.66 109.92 o -8 2 2 1906.72 2042.10 92.92 o -7 2 2 3528.81 3654.54 100.75 o -6 2 2 876.91 942.70 76.01 o -5 2 2 366.28 450.66 30.84 o -4 2 2 19.41 37.86 20.84 o -3 2 2 43.26 32.42 12.05 o -2 2 2 3191.70 3094.28 49.86 o -1 2 2 727.56 806.45 27.50 o 0 2 2 2134.68 2321.35 39.48 o 1 2 2 2203.12 2383.58 62.84 o 2 2 2 3246.39 3056.10 51.38 o 3 2 2 1430.59 1283.16 27.31 o 4 2 2 5334.12 5343.31 99.30 o 5 2 2 4221.43 4473.47 148.65 o 6 2 2 4867.31 5226.91 122.35 o 7 2 2 540.89 545.20 23.84 o 8 2 2 165.50 143.42 14.78 o 9 2 2 179.08 162.26 21.27 o 10 2 2 37.67 35.48 8.76 o 11 2 2 100.03 63.94 10.73 o 12 2 2 68.22 58.94 19.49 o 13 2 2 45.49 74.99 36.96 o -13 3 2 0.93 5.10 26.21 o -12 3 2 28.69 40.68 29.41 o -11 3 2 62.62 140.74 65.22 o -10 3 2 1.70 -19.07 19.07 o -9 3 2 51.73 60.70 32.09 o -8 3 2 4.84 19.33 18.52 o -7 3 2 30.27 46.67 17.89 o -6 3 2 406.36 478.52 59.46 o -5 3 2 0.13 11.55 12.11 o -4 3 2 564.36 609.85 21.24 o -3 3 2 4393.41 4511.67 70.74 o -2 3 2 588.45 551.92 20.46 o -1 3 2 1359.34 1345.91 41.22 o 0 3 2 447.56 467.53 35.25 o 1 3 2 359.21 412.75 23.50 o 2 3 2 187.36 173.88 12.91 o 3 3 2 1821.89 1777.92 39.09 o 4 3 2 4313.00 4580.38 73.98 o 5 3 2 227.22 215.11 18.45 o 6 3 2 271.52 272.94 19.62 o 7 3 2 18.63 19.90 6.64 o 8 3 2 3.37 16.28 9.57 o 9 3 2 60.61 35.97 13.77 o 10 3 2 147.68 96.03 38.89 o 11 3 2 47.83 43.55 14.53 o 12 3 2 12.40 18.86 28.21 o 13 3 2 7.75 65.53 34.65 o -12 4 2 27.91 -4.96 47.47 o -11 4 2 83.39 162.21 46.25 o -10 4 2 149.75 195.41 72.65 o -9 4 2 101.86 55.14 21.29 o -8 4 2 94.76 84.36 23.29 o -7 4 2 369.30 298.37 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