#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/35/2213525.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_2213525_Fobs loop_ _publ_author_name 'Zhang, Yun-Qian' 'Xiao, Xin' 'Xue, Sai-Feng' 'Zhu, Qian-Jiang' 'Tao, Zhu' _publ_section_title ; N,N'-Bis(3-pyridiniomethyl)-4,4'-benzidinediium tetrachloride dihydrate ; _journal_coeditor_code RZ2128 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2625 _journal_page_last o2626 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.838 _cell_angle_beta 78.558 _cell_angle_gamma 70.586 _cell_length_a 8.9764 _cell_length_b 9.1437 _cell_length_c 9.5321 _exptl_crystal_F_000 286.00 _reflns_d_resolution_high 0.8285 _[local]_cod_data_source_file rz2128Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.29 _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 86.79 100.16 1.38 o 2 0 0 3392.84 3537.95 45.34 o 3 0 0 5.56 5.97 0.16 o 4 0 0 22.60 15.80 0.41 o 5 0 0 171.52 207.42 3.04 o 6 0 0 90.93 79.16 1.69 o 7 0 0 36.86 29.83 0.76 o 8 0 0 35.90 30.06 0.82 o 9 0 0 3.68 3.63 0.35 o 10 0 0 11.81 14.32 0.80 o -9 1 0 7.21 8.43 0.61 o -8 1 0 80.57 84.91 1.62 o -7 1 0 5.61 5.64 0.35 o -6 1 0 22.50 23.20 0.95 o -5 1 0 138.95 120.47 1.91 o -4 1 0 886.99 858.54 9.93 o -3 1 0 76.91 77.81 1.05 o -2 1 0 2755.01 2981.79 33.97 o -1 1 0 505.83 508.31 5.87 o 0 1 0 116.89 96.60 1.48 o 1 1 0 35.07 27.18 0.37 o 2 1 0 254.92 266.14 3.42 o 3 1 0 6468.05 6734.78 129.24 o 4 1 0 747.57 786.45 9.12 o 5 1 0 233.30 243.76 3.48 o 6 1 0 26.65 30.52 0.73 o 7 1 0 90.98 87.04 1.56 o 8 1 0 1.29 2.02 0.26 o 9 1 0 142.40 141.12 2.42 o 10 1 0 0.59 0.78 0.25 o -9 2 0 0.28 1.09 0.41 o -8 2 0 0.34 0.30 0.28 o -7 2 0 9.64 9.06 0.58 o -6 2 0 86.21 88.60 1.58 o -5 2 0 95.80 97.36 1.89 o -4 2 0 24.57 29.86 0.55 o -3 2 0 0.35 0.50 0.10 o -2 2 0 26.90 23.08 0.54 o 0 2 0 1.21 0.55 0.10 o 1 2 0 2160.71 2307.57 30.82 o 2 2 0 19.19 22.50 0.82 o 3 2 0 0.21 2.00 0.27 o 4 2 0 9.49 14.63 0.37 o 5 2 0 261.61 245.37 3.03 o 6 2 0 243.38 211.03 3.83 o 8 2 0 6.39 6.35 1.03 o 9 2 0 5.30 6.34 0.41 o 10 2 0 0.52 0.63 0.26 o -8 3 0 0.69 0.33 0.58 o -7 3 0 135.34 128.79 6.86 o -6 3 0 1.68 0.87 0.32 o -5 3 0 2.06 0.79 0.45 o -4 3 0 36.77 32.40 0.74 o -3 3 0 975.99 1090.56 14.75 o -2 3 0 23.23 22.21 0.75 o -1 3 0 39.67 38.39 0.69 o 0 3 0 0.13 1.00 0.21 o 1 3 0 25.12 22.49 0.40 o 2 3 0 2695.79 2806.02 31.99 o 3 3 0 664.29 702.10 8.14 o 4 3 0 443.82 489.13 5.75 o 5 3 0 34.15 35.37 0.62 o 6 3 0 0.03 0.59 0.16 o 7 3 0 3.22 3.34 0.28 o 8 3 0 207.06 202.07 3.16 o 9 3 0 4.86 6.06 0.52 o 10 3 0 147.73 146.13 3.22 o -8 4 0 3.86 3.50 0.49 o -7 4 0 3.72 3.39 0.47 o -6 4 0 103.11 102.99 2.40 o -5 4 0 44.97 46.24 1.34 o -4 4 0 465.98 477.77 10.33 o -3 4 0 2.17 1.79 0.22 o -2 4 0 400.70 382.76 6.18 o -1 4 0 7.12 6.74 0.25 o 0 4 0 309.18 289.04 4.28 o 1 4 0 149.15 146.65 1.86 o 2 4 0 379.43 380.54 4.52 o 3 4 0 25.98 25.45 0.50 o 4 4 0 36.26 29.81 0.54 o 5 4 0 190.31 160.15 4.21 o 6 4 0 367.81 370.07 6.06 o 7 4 0 14.56 14.17 0.70 o 8 4 0 4.88 4.63 0.46 o 9 4 0 0.41 0.11 0.26 o 10 4 0 5.80 6.31 0.58 o -7 5 0 1.10 2.01 0.38 o -6 5 0 1.11 0.46 0.32 o -5 5 0 35.58 30.92 1.08 o -4 5 0 61.92 55.42 1.49 o -3 5 0 108.01 108.50 3.22 o -1 5 0 157.65 162.58 4.38 o 0 5 0 17.28 15.94 0.39 o 1 5 0 200.13 204.87 2.57 o 2 5 0 104.21 102.13 1.40 o 3 5 0 401.06 413.29 5.76 o 4 5 0 1.01 2.04 0.66 o 5 5 0 324.17 319.17 4.60 o 6 5 0 5.93 5.07 0.38 o 7 5 0 1.17 1.31 0.33 o 8 5 0 3.83 4.30 0.49 o 9 5 0 168.19 166.63 3.53 o 10 5 0 11.15 11.58 0.75 o -6 6 0 11.26 11.90 0.76 o -5 6 0 103.07 96.77 2.37 o -4 6 0 1.67 1.76 0.30 o -3 6 0 0.07 0.08 0.20 o -2 6 0 0.19 0.02 0.18 o -1 6 0 42.29 39.66 1.13 o 0 6 0 150.47 146.06 2.33 o 1 6 0 360.41 357.56 4.38 o 2 6 0 44.78 42.29 1.07 o 3 6 0 27.71 23.79 0.77 o 5 6 0 210.84 190.22 4.60 o 6 6 0 318.34 320.50 4.69 o 7 6 0 22.48 23.19 0.95 o 8 6 0 95.25 100.44 2.39 o 9 6 0 0.79 1.31 0.40 o -5 7 0 3.90 3.83 0.49 o -4 7 0 41.88 45.29 3.06 o -3 7 0 13.93 15.14 1.09 o -2 7 0 55.94 66.13 4.25 o -1 7 0 15.20 14.57 0.73 o 0 7 0 7.78 6.08 0.49 o 1 7 0 2.73 2.95 0.40 o 2 7 0 88.57 83.66 1.96 o 3 7 0 15.94 12.38 0.48 o 4 7 0 191.54 182.47 3.51 o 5 7 0 3.69 3.75 0.34 o 6 7 0 53.12 47.28 1.10 o 7 7 0 0.02 0.96 0.62 o 8 7 0 112.58 119.75 2.76 o 9 7 0 29.56 34.17 1.49 o -3 8 0 1.40 1.39 0.37 o -2 8 0 1.04 0.95 0.35 o -1 8 0 17.68 18.91 0.87 o 0 8 0 49.50 52.37 2.56 o 1 8 0 3.61 5.15 0.52 o 2 8 0 60.38 57.34 1.61 o 3 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o 1 -7 1 61.82 60.89 1.69 o 2 -7 1 35.21 32.90 1.16 o 3 -7 1 1.05 2.33 0.44 o 4 -7 1 2.43 4.90 0.50 o -9 -6 1 35.48 35.71 1.31 o -8 -6 1 16.31 13.43 0.75 o -7 -6 1 24.20 25.21 1.01 o -6 -6 1 355.96 359.41 5.28 o -5 -6 1 0.04 0.58 0.23 o -4 -6 1 12.12 11.29 0.59 o -2 -6 1 30.92 30.34 0.75 o -1 -6 1 19.51 21.96 0.77 o 0 -6 1 17.23 17.22 1.03 o 1 -6 1 113.88 119.56 2.05 o 2 -6 1 18.84 18.67 0.63 o 3 -6 1 74.09 70.96 2.11 o 4 -6 1 2.45 2.64 0.31 o 5 -6 1 0.14 0.59 0.58 o -9 -5 1 0.97 1.36 0.40 o -8 -5 1 1.57 2.33 0.44 o -7 -5 1 370.86 382.61 6.87 o -6 -5 1 47.16 46.36 1.98 o -5 -5 1 71.86 72.89 2.56 o -4 -5 1 9.72 9.27 0.87 o -2 -5 1 51.03 26.53 1.24 o -1 -5 1 283.39 238.00 6.12 o 0 -5 1 183.02 202.40 5.70 o 1 -5 1 156.42 160.76 3.37 o 2 -5 1 0.03 0.44 0.20 o 3 -5 1 0.04 0.23 0.20 o 4 -5 1 11.40 12.35 0.52 o 5 -5 1 0.21 0.58 0.32 o 6 -5 1 20.35 18.99 0.90 o 7 -5 1 6.47 7.32 0.64 o -10 -4 1 29.13 29.76 1.19 o -9 -4 1 82.89 80.07 2.73 o -8 -4 1 86.31 90.75 2.19 o -7 -4 1 792.07 840.04 16.98 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