#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:50:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181197 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/76/2227637.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2227637_Fobs loop_ _publ_author_name 'Zhang, Peng' 'Li, Kaihui' 'Mei, Chongzhen' _publ_section_title ; 1-(4-Bromo-2-fluorobenzyl)pyridinium bis(2-thioxo-1,3-dithiole-4,5-dithiolato)nickelate(III) ; _journal_coeditor_code HY2356 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1367 _journal_volume 66 _journal_year 2010 _space_group_IT_number 1 _symmetry_space_group_name_Hall 'P 1' _symmetry_space_group_name_H-M 'P 1' _cell_angle_alpha 65.953 _cell_angle_beta 77.592 _cell_angle_gamma 88.498 _cell_length_a 6.2952 _cell_length_b 9.7161 _cell_length_c 11.4818 _exptl_crystal_F_000 357.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hy2356Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 40330Bm in P1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 194.79 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz '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 -2 -7 -13 19.00 16.70 9.10 o -1 -7 -13 19.22 31.26 10.07 o -3 -6 -13 59.49 53.62 10.70 o -2 -6 -13 15.08 19.26 5.40 o -1 -6 -13 136.48 142.20 18.19 o 0 -6 -13 86.08 81.25 9.41 o -3 -5 -13 36.12 35.09 9.83 o -2 -5 -13 31.59 46.15 10.46 o -1 -5 -13 22.36 20.68 6.65 o 0 -5 -13 133.28 153.00 12.66 o -3 -4 -13 106.13 111.95 15.49 o -2 -4 -13 59.48 82.95 13.41 o -1 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o -4 -4 -10 173.25 190.47 17.94 o -3 -4 -10 98.05 91.76 12.48 o -2 -4 -10 55.32 56.56 6.63 o -1 -4 -10 1172.12 1036.98 35.24 o 0 -4 -10 91.13 104.09 8.85 o 1 -4 -10 48.81 51.04 6.73 o 2 -4 -10 52.10 47.26 10.85 o 3 -4 -10 32.26 33.58 11.21 o -6 -3 -10 50.05 61.64 12.00 o -5 -3 -10 38.01 44.40 10.52 o -4 -3 -10 189.06 210.37 19.80 o -3 -3 -10 79.27 93.14 12.72 o -2 -3 -10 159.39 151.60 10.32 o -1 -3 -10 170.43 165.04 10.85 o 0 -3 -10 209.99 187.47 19.73 o 1 -3 -10 127.76 127.26 23.60 o 2 -3 -10 103.77 103.48 15.07 o 3 -3 -10 245.80 235.66 24.60 o -6 -2 -10 19.88 14.20 9.74 o -5 -2 -10 44.04 63.00 11.76 o -4 -2 -10 52.78 58.87 11.36 o -3 -2 -10 526.36 495.52 31.71 o -2 -2 -10 174.96 224.50 19.59 o -1 -2 -10 260.39 236.46 13.58 o 0 -2 -10 33.05 33.40 5.98 o 1 -2 -10 115.89 118.30 9.79 o 2 -2 -10 7.63 16.25 8.80 o 3 -2 -10 85.41 95.31 16.37 o -5 -1 -10 492.52 474.57 32.43 o -4 -1 -10 274.93 257.54 22.82 o -3 -1 -10 22.16 35.51 9.46 o -2 -1 -10 394.35 353.31 26.44 o -1 -1 -10 53.44 67.04 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19.80 o 3 8 9 60.82 83.89 12.27 o 4 8 9 23.07 20.59 8.05 o 5 8 9 13.50 30.56 8.32 o 0 9 9 424.89 374.01 26.86 o 1 9 9 3.71 3.26 6.63 o 2 9 9 62.81 63.27 11.82 o 3 9 9 70.68 95.70 13.32 o 4 9 9 19.95 23.48 7.66 o 0 10 9 76.55 94.35 13.11 o 1 10 9 6.75 6.57 7.05 o 2 10 9 119.79 143.54 17.06 o 3 10 9 22.90 37.68 10.13 o 1 11 9 10.86 15.13 10.49 o 4 6 10 95.25 136.34 16.28 o 5 6 10 22.47 29.30 8.53 o 0 7 10 86.38 91.88 11.61 o 1 7 10 97.41 94.71 12.30 o 2 7 10 73.54 84.58 12.75 o 3 7 10 298.87 265.47 22.28 o 4 7 10 17.40 39.55 9.65 o 5 7 10 5.60 22.97 7.93 o 0 8 10 92.08 85.64 12.21 o 1 8 10 93.08 101.40 13.53 o 2 8 10 42.55 45.82 10.64 o 3 8 10 44.26 53.74 11.54 o 4 8 10 14.83 31.86 8.17 o 0 9 10 75.05 80.36 11.76 o 1 9 10 16.99 23.24 7.96 o 2 9 10 90.77 111.74 14.89 o 3 9 10 71.72 97.84 15.04 o 4 9 10 30.34 38.49 9.04 o 0 10 10 78.97 91.97 13.87 o 1 10 10 7.43 21.37 9.43 o 2 10 10 12.21 7.78 9.59 o 5 6 11 59.47 101.94 14.02 o 0 7 11 51.04 51.18 10.40 o 1 7 11 89.81 95.58 13.35 o 2 7 11 29.68 33.52 9.92 o 3 7 11 49.95 34.57 10.25 o 4 7 11 13.65 19.29 8.41 o 0 8 11 3.52 7.51 7.93 o 1 8 11 4.40 4.94 8.38 o 2 8 11 371.06 405.96 29.33 o 3 8 11 119.69 132.21 17.24 o 4 8 11 13.63 19.65 7.54 o 0 9 11 30.44 40.87 10.40 o 1 9 11 53.90 77.47 12.66 o 2 9 11 40.45 50.97 11.97 o 3 9 11 1.13 0.00 9.10 o 1 10 11 9.19 29.15 10.25 o 0 7 12 23.21 33.85 9.25 o 1 7 12 152.89 150.99 17.45 o 2 7 12 22.46 24.42 11.03 o 3 7 12 61.50 85.88 15.13 o 4 7 12 66.58 83.04 12.39 o 0 8 12 0.51 14.23 8.47 o 1 8 12 19.00 27.49 9.80 o 2 8 12 169.02 150.32 18.30 o 3 8 12 15.06 18.96 10.25 o 1 9 12 37.01 44.25 11.73 o 2 9 12 52.99 67.52 13.84 o