#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209880.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_2209880_Fobs loop_ _publ_author_name 'Liu, Guang-Xiang' 'Wang, Peng-Fei' 'Chen, You-Cun' 'Ren, Xiao-Ming' _publ_section_title ; 1-(4-Bromobenzylmethyl)pyridinium bis(benzene-1,2-dithiolato)nickelate(III) ; _journal_coeditor_code HK2072 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1787 _journal_page_last m1789 _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 76.446 _cell_angle_beta 82.992 _cell_angle_gamma 83.819 _cell_length_a 7.2661 _cell_length_b 12.4666 _cell_length_c 14.2551 _exptl_crystal_F_000 610.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hk2072Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cc in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 195.97 _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 5193.58 5557.19 470.73 o 2 0 0 8842.83 9098.40 770.60 o 3 0 0 996.10 836.94 72.46 o 4 0 0 2339.71 2155.93 123.36 o 5 0 0 143.12 156.36 16.47 o 6 0 0 21.77 11.45 6.95 o 7 0 0 149.53 141.13 17.15 o 8 0 0 100.25 70.83 13.45 o -8 1 0 26.48 53.34 13.71 o -7 1 0 165.97 180.61 20.32 o -6 1 0 58.80 44.46 9.60 o -5 1 0 44.25 57.88 6.91 o -4 1 0 375.60 401.63 24.99 o -3 1 0 5788.21 5602.00 319.55 o -2 1 0 5525.24 5525.21 313.86 o -1 1 0 575.09 422.32 27.61 o 1 1 0 11944.66 13548.38 789.48 o 2 1 0 38404.25 37776.48 3196.39 o 3 1 0 3777.47 3705.54 315.32 o 4 1 0 7688.52 8144.01 691.27 o 5 1 0 680.28 548.63 33.47 o 6 1 0 475.57 398.38 28.24 o 7 1 0 490.90 449.73 39.10 o -8 2 0 22.12 22.14 11.71 o -7 2 0 109.58 125.46 17.75 o -6 2 0 448.65 464.69 40.65 o -5 2 0 317.03 335.23 30.11 o -4 2 0 1717.78 1610.64 93.38 o -3 2 0 2934.98 2894.64 164.74 o -2 2 0 560.34 556.93 37.13 o -1 2 0 5280.37 5819.40 336.63 o 0 2 0 2130.07 2343.75 133.25 o 1 2 0 50.12 47.99 3.21 o 2 2 0 1554.40 1696.80 99.81 o 3 2 0 136.37 148.08 15.34 o 4 2 0 7765.93 7052.61 599.29 o 5 2 0 2902.05 3109.16 266.48 o 6 2 0 1231.20 1140.25 67.60 o 8 2 0 324.97 418.07 42.99 o -8 3 0 37.01 39.93 14.24 o -7 3 0 376.23 360.35 34.94 o -6 3 0 791.21 640.50 54.40 o -5 3 0 1047.28 960.92 77.82 o -4 3 0 912.91 920.65 54.55 o -3 3 0 4698.29 4718.20 268.41 o -2 3 0 6913.99 7898.71 449.85 o -1 3 0 591.30 571.94 33.41 o 0 3 0 75.30 72.65 5.10 o 1 3 0 2131.28 2423.41 112.85 o 2 3 0 2646.72 2900.68 169.57 o 3 3 0 764.20 723.81 43.89 o 4 3 0 6.90 0.00 3.10 o 5 3 0 871.88 784.72 48.60 o 6 3 0 214.10 182.83 11.71 o 7 3 0 294.27 325.90 33.55 o 8 3 0 201.74 242.94 28.86 o -8 4 0 31.15 32.15 15.45 o -7 4 0 317.16 289.63 30.45 o -6 4 0 965.96 1055.36 86.17 o -5 4 0 1525.35 1600.97 127.04 o -4 4 0 2356.73 2450.14 141.42 o -3 4 0 1391.05 1476.96 85.73 o -2 4 0 431.96 439.25 26.55 o -1 4 0 3811.03 4008.98 228.65 o 0 4 0 4396.31 4883.31 277.59 o 1 4 0 1335.11 1330.93 62.08 o 2 4 0 9.51 16.98 5.03 o 3 4 0 971.83 1039.71 62.14 o 4 4 0 2020.05 2029.21 119.98 o 5 4 0 1528.21 1613.10 96.87 o 6 4 0 133.14 91.92 13.77 o 7 4 0 1.54 0.00 7.06 o 8 4 0 0.55 4.50 9.94 o -7 5 0 153.37 191.64 23.80 o -6 5 0 565.82 565.74 49.90 o -5 5 0 115.69 112.99 15.94 o -4 5 0 688.89 643.67 53.53 o -3 5 0 3366.75 3710.32 212.72 o -2 5 0 5669.35 6387.01 364.04 o -1 5 0 669.57 841.29 49.24 o 0 5 0 1773.69 2041.58 116.81 o 1 5 0 10248.53 11588.22 655.71 o 2 5 0 12580.82 13482.26 621.08 o 3 5 0 604.42 514.18 32.35 o 4 5 0 35.58 44.51 6.41 o 5 5 0 437.70 344.76 23.70 o 6 5 0 34.73 42.42 7.36 o 7 5 0 16.93 18.35 6.71 o -7 6 0 16.35 31.58 14.39 o -6 6 0 402.27 353.29 34.87 o -5 6 0 106.26 90.32 15.11 o -4 6 0 22.35 10.24 6.72 o -3 6 0 47.88 45.73 10.63 o -2 6 0 2070.80 2092.33 120.76 o -1 6 0 4257.39 4499.37 256.40 o 0 6 0 6616.65 7127.68 405.97 o 1 6 0 3875.79 4053.06 230.80 o 2 6 0 2114.52 2392.47 111.61 o 3 6 0 1226.28 1191.03 72.04 o 4 6 0 1600.97 1564.02 93.92 o 5 6 0 147.76 186.92 15.26 o 6 6 0 101.79 108.97 11.27 o 7 6 0 0.63 15.11 9.10 o -7 7 0 1.06 10.20 14.73 o -6 7 0 115.10 107.44 18.43 o -5 7 0 83.42 78.39 14.09 o -4 7 0 181.22 206.07 22.33 o -3 7 0 365.80 358.18 23.24 o -2 7 0 2427.46 2632.29 151.55 o -1 7 0 332.84 354.12 22.24 o 0 7 0 10.95 27.85 6.84 o 1 7 0 2945.42 3176.33 181.25 o 2 7 0 3135.38 2784.60 160.28 o 3 7 0 94.17 106.37 18.21 o 4 7 0 29.79 32.96 20.12 o 5 7 0 495.33 393.43 27.03 o 6 7 0 370.93 357.55 36.83 o 7 7 0 88.16 139.40 20.85 o -6 8 0 40.68 36.83 12.16 o -5 8 0 83.36 77.06 15.41 o -4 8 0 428.56 437.26 39.63 o -3 8 0 26.89 30.77 6.46 o -2 8 0 1580.49 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142.76 20.51 o -3 11 0 81.74 103.43 16.62 o -2 11 0 76.70 86.77 10.40 o -1 11 0 12.20 22.30 6.10 o 0 11 0 246.30 234.82 27.16 o 1 11 0 448.85 513.69 50.28 o 2 11 0 314.48 275.13 31.13 o 3 11 0 168.35 201.73 25.80 o 4 11 0 1.74 4.31 8.16 o 5 11 0 1.03 0.00 8.80 o 6 11 0 21.87 31.92 12.05 o -4 12 0 3.84 3.51 10.58 o -3 12 0 16.43 1.74 9.67 o -2 12 0 19.97 21.34 9.37 o -1 12 0 370.00 338.36 36.68 o 0 12 0 324.73 355.67 38.38 o 1 12 0 39.77 79.63 16.40 o 2 12 0 18.30 18.47 11.11 o 3 12 0 385.75 402.85 42.99 o 4 12 0 78.25 60.44 14.24 o 5 12 0 6.99 16.92 10.62 o -3 13 0 4.06 5.67 10.62 o -1 13 0 29.67 35.32 14.39 o 0 13 0 61.16 65.96 16.51 o 1 13 0 261.66 264.17 31.73 o 2 13 0 56.84 37.47 14.43 o 3 13 0 14.32 10.09 11.86 o 4 13 0 0.71 0.00 13.11 o 0 14 0 21.04 0.00 12.54 o 1 14 0 24.45 13.45 14.09 o 2 14 0 47.74 27.35 14.24 o -1 -14 1 1.75 4.16 14.47 o 0 -14 1 0.42 0.00 13.52 o -3 -13 1 22.63 23.27 14.32 o -2 -13 1 134.21 172.34 25.73 o -1 -13 1 5.08 1.36 11.30 o 0 -13 1 143.96 187.37 26.41 o 1 -13 1 5.48 0.00 10.84 o -5 -12 1 97.62 85.41 16.96 o -4 -12 1 10.38 18.77 10.54 o -3 -12 1 82.52 111.06 19.68 o -2 -12 1 63.33 68.83 15.72 o -1 -12 1 37.60 29.65 11.67 o 0 -12 1 3.82 24.97 11.82 o 1 -12 1 33.87 50.39 14.05 o 3 -12 1 15.79 30.67 11.48 o -5 -11 1 2.60 14.51 10.80 o -4 -11 1 18.41 28.82 12.13 o -3 -11 1 16.63 9.29 9.14 o -2 -11 1 171.49 225.98 27.39 o -1 -11 1 4.08 0.00 7.63 o 0 -11 1 40.85 19.79 10.39 o 1 -11 1 1.35 8.61 9.22 o 2 -11 1 341.62 386.60 26.88 o 3 -11 1 158.67 162.82 21.23 o 4 -11 1 0.10 8.58 11.26 o -6 -10 1 69.76 36.79 12.92 o -5 -10 1 1.46 0.00 6.35 o -4 -10 1 0.35 9.41 10.05 o -3 -10 1 585.38 491.62 48.39 o -2 -10 1 68.34 95.01 15.94 o -1 -10 1 224.11 191.87 23.57 o 0 -10 1 1248.69 1275.83 113.41 o 1 -10 1 6.37 4.19 5.40 o 2 -10 1 64.56 59.88 8.33 o 3 -10 1 38.49 51.15 12.28 o 4 -10 1 30.08 49.64 12.50 o 5 -10 1 0.23 0.00 9.86 o -6 -9 1 153.80 238.67 29.31 o -5 -9 1 162.20 211.96 26.59 o -4 -9 1 157.33 139.07 13.02 o -3 -9 1 44.08 35.96 10.05 o -2 -9 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