#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208810.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_2208810_Fobs loop_ _publ_author_name 'Liu, Ming-Guo' 'Ni, Chun-Lin' _publ_section_title ; 2-Amino-1-(4-chlorobenzyl)pyridinium bis(1,2-dicyanoethene-1,2-dithiolato)nickelate(III) ; _journal_coeditor_code BT2061 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1114 _journal_page_last m1116 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.850 _cell_angle_beta 96.380 _cell_angle_gamma 96.660 _cell_length_a 6.8910 _cell_length_b 10.6290 _cell_length_c 16.3780 _exptl_crystal_F_000 566.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file bt2061Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 'ClBz2NH2Py P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.48 _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' 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 1 0 0 420.85 421.40 19.07 o 2 0 0 16237.12 17781.10 176.74 o 3 0 0 204.91 215.04 23.96 o 4 0 0 384.23 381.02 25.21 o 5 0 0 41.39 38.95 13.22 o 6 0 0 14.57 31.23 14.46 o 7 0 0 76.43 75.42 32.06 o -8 1 0 0.07 4.39 29.86 o -7 1 0 34.97 64.96 27.08 o -6 1 0 27.56 24.05 18.35 o -5 1 0 796.82 858.90 64.88 o -4 1 0 1753.68 1945.82 55.21 o -3 1 0 3792.98 3761.72 62.22 o -2 1 0 36073.97 33262.63 157.10 o -1 1 0 37.18 48.26 7.34 o 0 1 0 8241.61 8132.71 76.18 o 1 1 0 354.01 365.20 10.24 o 2 1 0 1369.46 1327.20 38.43 o 3 1 0 1694.97 1739.91 57.45 o 4 1 0 197.45 210.99 29.36 o 5 1 0 1139.31 1063.67 49.06 o 6 1 0 155.25 149.21 36.57 o 7 1 0 259.78 255.87 51.04 o -8 2 0 39.98 54.33 32.40 o -7 2 0 85.42 109.93 30.03 o -6 2 0 37.32 27.17 21.60 o -5 2 0 529.04 573.01 33.08 o -4 2 0 1788.79 1835.43 49.84 o -3 2 0 555.09 556.19 23.23 o -2 2 0 5174.34 5289.89 54.11 o -1 2 0 4392.99 4538.50 147.26 o 0 2 0 2966.61 3226.74 56.65 o 1 2 0 3371.78 3501.93 37.68 o 2 2 0 10361.86 10436.16 83.80 o 3 2 0 812.43 865.40 33.81 o 4 2 0 61.54 76.29 13.37 o 5 2 0 71.54 110.50 18.24 o 6 2 0 169.79 154.57 23.07 o 7 2 0 286.84 318.81 53.23 o -8 3 0 13.09 45.64 30.03 o -6 3 0 145.82 186.27 35.77 o -5 3 0 527.88 539.67 52.56 o -4 3 0 39.45 41.37 9.45 o -3 3 0 131.48 132.99 10.79 o -2 3 0 7.06 18.66 4.49 o -1 3 0 3.98 11.48 5.40 o 0 3 0 2530.63 2712.41 57.45 o 1 3 0 23.87 33.18 6.24 o 2 3 0 524.29 524.29 19.05 o 3 3 0 784.02 877.67 66.23 o 4 3 0 1518.81 1655.71 56.27 o 5 3 0 380.38 404.72 31.75 o 6 3 0 742.19 860.25 83.01 o 7 3 0 366.89 400.56 64.88 o -7 4 0 1.22 14.93 28.85 o -6 4 0 21.61 26.91 24.72 o -5 4 0 400.63 375.08 45.98 o -4 4 0 563.55 670.18 53.57 o -3 4 0 171.76 175.77 11.98 o -2 4 0 141.71 141.80 10.35 o -1 4 0 72.73 83.53 12.61 o 0 4 0 1811.53 1867.77 41.73 o 1 4 0 563.55 572.22 24.50 o 2 4 0 978.09 1113.62 71.65 o 3 4 0 161.81 152.80 13.93 o 4 4 0 1673.75 1608.04 55.61 o 5 4 0 42.09 39.65 23.45 o 6 4 0 1.37 18.64 30.12 o 7 4 0 43.02 60.24 39.99 o -7 5 0 31.93 55.43 30.54 o -6 5 0 65.59 91.96 29.61 o -5 5 0 17.84 0.00 17.46 o -4 5 0 24.81 57.28 21.68 o -3 5 0 207.57 276.65 34.80 o -2 5 0 16.57 35.76 15.10 o -1 5 0 1966.35 2040.82 47.12 o 0 5 0 1676.35 1653.78 44.59 o 1 5 0 68.39 70.36 20.58 o 2 5 0 906.28 881.16 35.97 o 3 5 0 45.33 54.40 10.24 o 4 5 0 314.42 259.92 41.42 o 5 5 0 0.97 7.76 18.31 o 6 5 0 15.17 8.77 27.42 o -7 6 0 29.77 39.23 27.84 o -6 6 0 0.74 14.34 18.39 o -5 6 0 37.89 14.85 19.66 o -4 6 0 283.18 213.10 33.24 o -3 6 0 684.03 671.70 54.33 o -2 6 0 3728.39 3805.57 126.55 o -1 6 0 488.96 487.82 26.38 o 0 6 0 2022.53 1949.07 54.51 o 1 6 0 262.13 266.88 28.26 o 2 6 0 22.58 41.69 11.24 o 3 6 0 496.52 441.30 51.71 o 4 6 0 455.05 417.94 52.81 o 5 6 0 5.61 0.00 21.09 o 6 6 0 189.24 173.37 42.10 o -7 7 0 97.13 142.32 40.41 o -6 7 0 2.15 6.58 21.85 o -5 7 0 444.86 510.57 58.30 o -4 7 0 258.39 326.49 44.71 o -3 7 0 666.06 665.71 57.37 o -2 7 0 22.88 27.42 15.52 o -1 7 0 159.54 178.60 18.49 o 0 7 0 12.22 12.98 9.53 o 1 7 0 75.95 66.32 13.22 o 2 7 0 320.74 289.54 25.14 o 3 7 0 490.20 505.93 59.73 o 4 7 0 362.47 334.50 50.96 o 5 7 0 1.02 15.02 28.09 o -6 8 0 2.73 25.06 31.05 o -5 8 0 394.06 425.53 57.11 o -4 8 0 10.60 0.00 17.63 o -3 8 0 94.68 87.32 24.72 o -2 8 0 616.81 521.96 51.71 o -1 8 0 97.53 102.71 29.86 o 0 8 0 70.73 82.86 15.04 o 1 8 0 41.38 41.00 12.10 o 2 8 0 60.48 64.79 24.89 o 3 8 0 160.77 193.53 41.34 o 4 8 0 30.79 43.45 32.40 o 5 8 0 33.30 53.40 33.41 o -6 9 0 5.80 18.98 23.79 o -5 9 0 226.92 236.55 44.88 o -4 9 0 5.56 0.00 19.23 o -3 9 0 131.63 160.29 32.90 o -2 9 0 124.86 149.49 34.17 o -1 9 0 311.26 355.59 46.23 o 0 9 0 81.68 92.76 19.32 o 1 9 0 51.67 66.06 15.75 o 2 9 0 472.92 560.34 63.19 o 3 9 0 21.31 53.06 27.33 o 4 9 0 478.54 627.07 80.74 o -5 10 0 166.74 123.34 34.59 o -4 10 0 7.85 26.57 22.10 o -3 10 0 450.11 550.64 62.43 o -2 10 0 11.95 22.10 22.78 o -1 10 0 150.59 253.85 41.84 o 0 10 0 821.54 924.03 70.11 o 1 10 0 574.48 568.02 65.55 o 2 10 0 745.97 792.85 83.01 o 3 10 0 37.38 58.13 34.34 o -4 11 0 0.16 4.39 25.14 o -3 11 0 624.06 773.27 78.20 o -2 11 0 63.81 58.46 31.89 o -1 11 0 845.46 949.59 75.51 o 0 11 0 490.42 541.02 59.81 o 1 11 0 226.08 210.57 49.69 o 2 11 0 29.23 70.78 34.50 o -2 12 0 207.50 274.60 50.62 o -1 12 0 364.37 423.59 57.03 o 0 -12 1 64.90 83.27 33.91 o 1 -12 1 138.71 184.17 41.76 o 2 -12 1 2.57 22.10 28.51 o 3 -12 1 118.47 201.46 49.69 o -2 -11 1 269.82 318.89 57.28 o 0 -11 1 57.66 74.91 28.77 o 1 -11 1 875.72 859.83 75.17 o 2 -11 1 5.62 8.44 22.10 o 3 -11 1 303.39 346.14 52.90 o 4 -11 1 32.13 68.17 33.58 o -3 -10 1 724.59 843.21 88.50 o -2 -10 1 197.26 258.91 46.91 o -1 -10 1 1018.92 1102.54 56.06 o 0 -10 1 36.57 53.32 23.37 o 1 -10 1 1071.99 925.47 70.70 o 2 -10 1 64.29 101.32 30.29 o 3 -10 1 320.84 368.92 52.31 o 4 -10 1 0.98 17.72 20.42 o 5 -10 1 68.50 87.32 30.03 o -4 -9 1 464.00 520.61 68.67 o -3 -9 1 30.95 48.00 27.76 o -2 -9 1 507.68 503.40 57.96 o -1 -9 1 213.47 252.99 26.15 o 0 -9 1 109.37 122.54 18.99 o 1 -9 1 183.91 192.94 33.49 o 2 -9 1 53.98 57.11 23.71 o 3 -9 1 403.96 402.92 49.52 o 4 -9 1 45.30 54.33 26.41 o 5 -9 1 308.62 365.88 54.41 o 6 -9 1 86.51 97.27 35.01 o -5 -8 1 0.22 10.55 22.53 o -4 -8 1 54.82 61.75 33.58 o -3 -8 1 378.46 361.16 51.04 o -2 -8 1 69.57 77.85 16.22 o -1 -8 1 224.51 203.52 22.45 o 0 -8 1 137.52 132.36 18.20 o 1 -8 1 568.89 589.14 34.69 o 2 -8 1 56.29 37.96 17.89 o 3 -8 1 1172.38 1184.55 80.57 o 4 -8 1 4.68 9.28 17.46 o 5 -8 1 632.75 673.89 68.76 o 6 -8 1 13.62 27.17 26.57 o -6 -7 1 1.35 26.15 33.91 o -5 -7 1 4.15 18.22 22.36 o -4 -7 1 115.83 108.15 32.31 o -3 -7 1 77.10 99.63 28.09 o -2 -7 1 53.03 52.80 12.89 o -1 -7 1 48.63 53.52 11.90 o 0 -7 1 43.71 45.69 10.63 o 1 -7 1 602.61 571.11 30.44 o 2 -7 1 2.06 13.08 13.08 o 3 -7 1 1201.10 1285.44 78.04 o 4 -7 1 86.05 76.69 23.28 o 5 -7 1 1264.17 1288.99 89.85 o 6 -7 1 85.78 111.28 34.17 o 7 -7 1 113.32 157.00 40.66 o -6 -6 1 371.50 378.71 65.63 o -5 -6 1 8.62 7.76 22.69 o -4 -6 1 78.38 62.94 25.98 o -3 -6 1 8.73 18.42 18.39 o -2 -6 1 256.11 235.86 20.77 o -1 -6 1 1039.87 980.55 39.16 o 0 -6 1 2269.87 2213.79 55.41 o 1 -6 1 632.02 623.75 61.63 o 2 -6 1 151.23 174.44 26.91 o 3 -6 1 228.52 251.57 34.59 o 4 -6 1 2.49 2.87 12.65 o 5 -6 1 13.94 5.74 14.43 o 6 -6 1 19.91 22.69 20.92 o 7 -6 1 1.63 22.61 24.97 o -6 -5 1 3.68 7.76 30.88 o -5 -5 1 5.22 15.44 21.60 o -4 -5 1 471.23 489.65 56.44 o -3 -5 1 189.99 216.72 16.62 o -2 -5 1 1678.32 1723.13 51.25 o -1 -5 1 655.48 674.12 63.27 o 0 -5 1 21.29 22.63 7.56 o 1 -5 1 110.99 118.81 33.11 o 2 -5 1 47.23 71.50 13.20 o 3 -5 1 264.27 278.48 33.07 o 4 -5 1 89.75 128.65 27.92 o 5 -5 1 26.72 50.79 20.42 o 6 -5 1 36.78 14.51 20.16 o 7 -5 1 55.36 43.70 28.01 o -7 -4 1 8.89 0.00 31.21 o -6 -4 1 32.44 56.02 28.60 o -5 -4 1 38.88 40.16 20.84 o -4 -4 1 31.81 46.78 13.42 o -3 -4 1 2551.81 2492.22 49.64 o -2 -4 1 3073.60 3547.34 130.81 o -1 -4 1 97.45 96.06 10.93 o 0 -4 1 235.11 231.64 15.03 o 1 -4 1 7.45 27.94 12.23 o 2 -4 1 626.47 666.50 17.75 o 3 -4 1 2328.51 2276.20 76.52 o 4 -4 1 205.02 235.21 33.41 o 5 -4 1 66.68 87.15 25.90 o 6 -4 1 14.31 38.55 21.85 o -7 -3 1 10.20 5.06 28.09 o -6 -3 1 780.64 751.93 75.34 o -5 -3 1 190.46 190.62 22.85 o -4 -3 1 2677.10 2602.25 64.89 o -3 -3 1 205.08 219.98 14.95 o -2 -3 1 231.50 287.50 16.48 o -1 -3 1 211.26 220.31 14.23 o 0 -3 1 5609.73 5586.83 185.26 o 1 -3 1 7304.88 7324.48 166.58 o 2 -3 1 2548.59 2609.19 75.84 o 3 -3 1 382.55 392.59 16.11 o 4 -3 1 299.57 310.88 19.97 o 5 -3 1 267.31 294.93 38.05 o 6 -3 1 6.08 13.50 18.98 o 7 -3 1 108.12 118.53 31.47 o 8 -3 1 1.67 31.55 28.26 o -7 -2 1 151.69 192.43 45.81 o -6 -2 1 224.93 257.06 46.32 o -5 -2 1 194.10 190.55 22.39 o -4 -2 1 295.46 330.68 36.11 o -3 -2 1 31.58 41.93 9.66 o -2 -2 1 629.16 614.20 18.92 o -1 -2 1 6818.42 6355.43 210.00 o 0 -2 1 13403.77 14452.20 125.20 o 1 -2 1 5679.64 5838.37 86.98 o 2 -2 1 4640.78 4728.85 49.24 o 3 -2 1 887.79 891.76 28.63 o 4 -2 1 791.62 811.07 33.42 o 5 -2 1 40.95 36.30 12.10 o 6 -2 1 8.62 20.25 12.14 o 7 -2 1 1.87 10.63 21.43 o 8 -2 1 1.53 0.00 25.73 o -7 -1 1 37.68 38.39 29.95 o -6 -1 1 88.26 109.46 20.55 o -5 -1 1 453.87 452.32 31.97 o -4 -1 1 1593.66 1539.22 50.69 o -3 -1 1 149.21 155.71 14.76 o -2 -1 1 10109.61 10079.11 86.87 o -1 -1 1 849.72 870.77 21.95 o 0 -1 1 3721.78 3333.96 44.80 o 1 -1 1 3816.63 3768.01 55.51 o 2 -1 1 147.83 131.19 9.71 o 3 -1 1 1306.67 1259.91 35.09 o 4 -1 1 1169.21 1199.90 41.04 o 5 -1 1 833.08 857.20 34.33 o 6 -1 1 40.68 48.85 19.99 o 7 -1 1 54.95 51.12 27.00 o 8 -1 1 14.52 46.06 28.01 o -7 0 1 143.76 149.41 32.90 o -6 0 1 345.65 371.36 49.44 o -5 0 1 211.44 219.68 31.21 o -4 0 1 4833.81 4893.08 127.05 o -3 0 1 206.56 212.76 22.53 o -2 0 1 54045.88 47658.81 288.78 o -1 0 1 16.25 12.99 4.13 o 1 0 1 6628.44 6691.76 110.43 o 2 0 1 508.33 492.81 20.83 o 3 0 1 126.41 161.76 14.82 o 4 0 1 257.79 279.92 17.63 o 5 0 1 3.30 9.12 8.91 o 6 0 1 0.87 0.00 13.95 o 7 0 1 61.08 64.62 29.53 o -8 1 1 32.10 55.68 32.14 o -7 1 1 181.06 163.50 34.00 o -6 1 1 1207.13 1322.35 57.14 o -5 1 1 653.47 752.87 39.57 o -4 1 1 18307.27 18340.01 221.29 o -3 1 1 143.28 164.93 20.08 o -2 1 1 25279.40 25816.46 191.84 o -1 1 1 965.83 1037.92 26.74 o 0 1 1 4702.80 4819.10 49.48 o 1 1 1 47.36 50.28 8.90 o 2 1 1 228.94 248.99 15.46 o 3 1 1 1439.22 1518.61 45.85 o 4 1 1 2.05 0.00 8.10 o 5 1 1 797.05 821.03 43.56 o 6 1 1 47.14 60.02 16.68 o 7 1 1 1132.47 1130.53 61.77 o -8 2 1 0.61 36.70 23.96 o -6 2 1 1422.67 1458.81 92.12 o -5 2 1 115.40 140.80 18.61 o -4 2 1 5880.11 6100.49 92.62 o -3 2 1 48.18 61.50 8.90 o -2 2 1 5552.66 5612.78 62.17 o -1 2 1 1603.18 1629.19 36.91 o 0 2 1 2103.35 2155.73 58.17 o 1 2 1 2038.57 2071.64 27.58 o 2 2 1 527.56 611.89 19.22 o 3 2 1 427.09 405.89 24.15 o 4 2 1 993.01 972.55 42.20 o 5 2 1 1560.75 1541.12 59.31 o 6 2 1 277.12 246.08 28.40 o 7 2 1 827.11 885.90 86.05 o -7 3 1 117.38 107.65 34.17 o -6 3 1 1070.85 1117.98 82.51 o -5 3 1 740.29 743.83 62.85 o -4 3 1 874.63 817.52 34.21 o -3 3 1 246.44 223.14 15.06 o -2 3 1 650.74 712.10 37.67 o -1 3 1 3340.34 3552.33 92.93 o 0 3 1 175.08 190.06 25.69 o 1 3 1 503.62 493.35 35.85 o 2 3 1 1737.15 1780.01 61.79 o 3 3 1 1297.41 1317.25 45.80 o 4 3 1 864.72 823.60 44.38 o 5 3 1 1960.05 1960.57 68.91 o 6 3 1 606.75 536.04 64.20 o 7 3 1 590.54 537.56 68.42 o -7 4 1 6.58 13.67 31.64 o -6 4 1 163.20 190.49 39.40 o -5 4 1 231.70 239.00 37.71 o -4 4 1 159.33 152.39 14.15 o -3 4 1 63.11 68.66 8.75 o -2 4 1 4319.63 4617.29 91.91 o -1 4 1 2094.15 2154.45 114.48 o 0 4 1 3992.41 4073.07 64.20 o 1 4 1 211.88 194.14 18.22 o 2 4 1 5814.51 5987.36 68.39 o 3 4 1 1.11 7.69 7.85 o 4 4 1 1082.79 1103.68 49.00 o 5 4 1 327.41 289.96 48.93 o 6 4 1 12.39 1.77 21.85 o 7 4 1 72.20 53.82 42.69 o -7 5 1 0.52 46.32 32.40 o -6 5 1 1.90 35.52 28.09 o -5 5 1 19.75 24.47 20.84 o -4 5 1 388.05 370.52 43.45 o -3 5 1 237.65 258.68 16.99 o -2 5 1 58.75 90.42 16.62 o -1 5 1 527.76 513.47 33.87 o 0 5 1 580.10 569.81 27.52 o 1 5 1 70.84 84.34 11.61 o 2 5 1 124.36 130.17 14.61 o 3 5 1 643.34 702.03 37.86 o 4 5 1 29.77 30.20 21.77 o 5 5 1 37.25 46.48 28.43 o 6 5 1 0.96 14.34 32.23 o -7 6 1 0.83 27.84 28.18 o -6 6 1 63.49 85.80 30.54 o -5 6 1 437.95 418.95 51.29 o -4 6 1 154.01 152.95 30.29 o -3 6 1 56.99 42.60 17.04 o -2 6 1 2664.55 2851.04 138.95 o -1 6 1 9.59 17.75 8.42 o 0 6 1 15.58 21.79 9.33 o 1 6 1 12.32 10.87 8.32 o 2 6 1 236.59 236.55 20.38 o 3 6 1 334.36 408.49 50.45 o 4 6 1 115.89 135.83 36.11 o 5 6 1 53.39 81.58 36.28 o 6 6 1 0.80 4.30 33.49 o -7 7 1 85.94 140.72 39.23 o -6 7 1 257.88 325.81 53.57 o -5 7 1 189.13 232.25 41.59 o -4 7 1 576.30 585.23 57.54 o -3 7 1 29.12 22.02 18.90 o -2 7 1 2.80 9.59 9.13 o -1 7 1 4.40 1.32 9.01 o 0 7 1 1114.75 1184.95 47.09 o 1 7 1 1.51 2.19 8.61 o 2 7 1 1586.83 1557.77 92.12 o 3 7 1 12.16 41.00 23.87 o 4 7 1 1.32 17.72 23.12 o 5 7 1 173.39 209.39 50.45 o -6 8 1 25.32 58.97 33.32 o -5 8 1 63.30 77.61 31.89 o -4 8 1 225.17 205.26 37.79 o -3 8 1 131.05 95.67 28.09 o -2 8 1 405.10 353.99 42.94 o -1 8 1 149.69 183.81 23.92 o 0 8 1 532.40 490.27 33.32 o 1 8 1 14.14 14.83 12.44 o 2 8 1 9.24 18.56 20.67 o 3 8 1 21.48 10.12 21.26 o 4 8 1 224.98 242.54 46.65 o 5 8 1 3.17 22.27 32.82 o -6 9 1 63.14 82.84 32.82 o -5 9 1 83.69 103.94 32.40 o -4 9 1 24.38 9.36 20.08 o -3 9 1 103.83 104.53 30.20 o -2 9 1 0.64 9.53 17.63 o -1 9 1 86.30 98.54 26.74 o 0 9 1 30.30 33.34 15.44 o 1 9 1 4.42 11.14 20.58 o 2 9 1 294.50 390.18 55.34 o 3 9 1 28.61 45.30 29.44 o 4 9 1 169.96 170.75 45.89 o -5 10 1 78.53 73.31 35.69 o -4 10 1 46.46 62.85 31.30 o -3 10 1 7.16 14.17 18.64 o -2 10 1 752.48 838.40 74.32 o -1 10 1 403.03 424.60 53.49 o 0 10 1 622.21 733.64 45.82 o 1 10 1 45.49 65.55 28.51 o 2 10 1 530.21 555.62 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