#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210250.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_2210250_Fobs loop_ _publ_author_name 'Jiang, Fen-Xiang' 'Shan, Shang' 'Yan, Jie' _publ_section_title ; 1,4-Bis(6-chloropyridin-3-ylmethyl)piperazine ; _journal_coeditor_code HB2114 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3842 _journal_page_last o3843 _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 81.718 _cell_angle_beta 83.779 _cell_angle_gamma 70.309 _cell_length_a 5.8017 _cell_length_b 6.1444 _cell_length_c 12.4735 _exptl_crystal_F_000 176.00 _reflns_d_resolution_high 0.8335 _[local]_cod_data_source_file hb2114Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ss-j4 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 85.61 _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 0 325.01 284.10 14.64 o 2 0 0 0.83 0.54 0.16 o 3 0 0 74.59 75.48 3.42 o 4 0 0 29.06 29.29 1.27 o 5 0 0 35.37 39.58 1.72 o 6 0 0 1.05 0.99 0.80 o -6 1 0 5.13 6.81 1.03 o -5 1 0 83.90 84.56 3.79 o -4 1 0 35.75 34.21 0.66 o -3 1 0 3.11 2.28 0.56 o -2 1 0 345.79 348.69 4.65 o -1 1 0 108.26 109.08 1.19 o 0 1 0 25.33 26.35 0.83 o 1 1 0 4921.15 4030.88 110.97 o 2 1 0 1209.88 1120.60 22.34 o 3 1 0 57.64 57.50 0.90 o 4 1 0 0.01 0.04 0.10 o 5 1 0 58.96 59.64 2.33 o 6 1 0 16.08 17.38 1.36 o -5 2 0 0.02 0.18 0.55 o -4 2 0 101.80 105.98 1.59 o -3 2 0 103.79 96.41 1.28 o -2 2 0 3.10 3.31 0.25 o -1 2 0 264.73 264.62 3.59 o 0 2 0 1360.18 1311.70 22.37 o 1 2 0 8.78 12.04 0.66 o 2 2 0 66.44 69.52 1.53 o 3 2 0 349.34 399.60 6.91 o 4 2 0 73.56 72.74 1.16 o 5 2 0 20.82 21.62 0.59 o 6 2 0 10.61 10.29 1.16 o -5 3 0 14.72 16.04 1.70 o -4 3 0 0.06 -0.01 0.17 o -3 3 0 0.21 0.28 0.23 o -2 3 0 143.54 136.01 2.02 o -1 3 0 26.28 27.02 0.68 o 0 3 0 75.57 87.60 1.92 o 1 3 0 543.49 548.76 13.12 o 2 3 0 83.16 79.67 1.35 o 3 3 0 69.14 83.34 1.54 o 4 3 0 9.20 8.93 0.43 o 5 3 0 46.33 44.16 1.45 o 6 3 0 13.60 14.85 0.59 o -4 4 0 35.57 35.91 1.37 o -3 4 0 0.87 0.79 0.26 o -2 4 0 37.02 34.62 0.66 o -1 4 0 33.89 36.04 0.78 o 0 4 0 82.18 80.02 1.26 o 1 4 0 102.74 109.49 5.72 o 2 4 0 79.44 76.12 2.08 o 3 4 0 200.52 200.51 3.61 o 4 4 0 0.31 0.44 0.28 o 5 4 0 0.48 -0.13 0.32 o 6 4 0 19.36 16.40 0.62 o -3 5 0 13.04 13.64 0.82 o -2 5 0 10.42 10.58 0.78 o -1 5 0 25.37 23.83 1.80 o 0 5 0 0.64 0.99 0.32 o 1 5 0 42.53 46.61 1.08 o 2 5 0 2.84 3.96 0.49 o 3 5 0 281.54 286.16 6.05 o 4 5 0 32.14 30.54 1.09 o 5 5 0 0.89 0.60 0.35 o 6 5 0 0.10 -0.09 0.29 o -1 6 0 26.84 26.56 3.05 o 0 6 0 27.07 26.52 1.11 o 1 6 0 1.01 1.23 0.30 o 2 6 0 0.65 1.24 0.48 o 3 6 0 0.45 0.09 0.51 o 4 6 0 13.93 14.61 1.10 o 5 6 0 1.90 4.05 0.96 o 1 7 0 17.75 19.03 1.04 o 2 7 0 2.56 4.25 1.01 o 3 7 0 15.92 22.00 1.34 o 4 7 0 1.99 2.14 0.77 o -3 -7 1 9.57 12.49 2.90 o -2 -7 1 0.12 0.17 0.24 o -1 -7 1 8.35 9.90 3.18 o -5 -6 1 1.13 2.11 1.07 o -4 -6 1 0.11 0.17 0.54 o -3 -6 1 1.61 10.63 7.79 o -2 -6 1 0.08 -0.01 0.52 o -1 -6 1 0.17 0.01 0.31 o 0 -6 1 46.32 43.01 3.20 o 1 -6 1 0.58 0.75 0.36 o -6 -5 1 27.17 25.90 0.95 o -5 -5 1 9.74 9.67 0.57 o -4 -5 1 2.39 2.11 0.55 o -3 -5 1 7.14 10.13 2.38 o -2 -5 1 15.46 15.31 0.77 o -1 -5 1 13.82 16.56 2.36 o 0 -5 1 18.42 19.99 0.82 o 1 -5 1 6.21 6.01 0.97 o 2 -5 1 20.06 18.00 1.63 o 3 -5 1 3.45 3.44 0.58 o -6 -4 1 6.44 6.34 0.57 o -5 -4 1 29.82 30.85 1.49 o -4 -4 1 28.25 26.51 1.32 o -3 -4 1 62.84 60.67 1.78 o -2 -4 1 2.12 0.96 0.45 o -1 -4 1 2.03 3.29 0.40 o 0 -4 1 7.90 7.25 0.30 o 1 -4 1 43.65 45.78 0.78 o 2 -4 1 38.71 40.15 3.01 o 3 -4 1 8.80 9.60 0.91 o 4 -4 1 3.04 4.36 0.64 o -6 -3 1 0.23 0.33 0.32 o -5 -3 1 48.21 49.60 1.12 o -4 -3 1 0.62 1.51 0.44 o -3 -3 1 15.08 13.07 0.46 o -2 -3 1 212.32 212.23 3.74 o -1 -3 1 336.01 353.76 12.70 o 0 -3 1 57.24 69.42 1.14 o 1 -3 1 1.91 3.32 0.23 o 2 -3 1 13.52 12.60 0.30 o 3 -3 1 23.58 27.09 0.73 o 4 -3 1 1.52 1.09 0.26 o 5 -3 1 0.33 -0.12 0.55 o -6 -2 1 29.11 28.53 1.18 o -5 -2 1 24.32 27.59 0.84 o -4 -2 1 79.96 80.30 1.50 o -3 -2 1 3.31 0.39 0.31 o -2 -2 1 54.38 56.38 1.26 o -1 -2 1 212.38 218.79 3.49 o 0 -2 1 1228.60 1188.64 20.16 o 1 -2 1 20.80 20.02 0.30 o 2 -2 1 187.77 204.90 2.40 o 3 -2 1 0.97 0.71 0.22 o 4 -2 1 2.34 2.53 0.40 o 5 -2 1 1.90 2.38 0.78 o -6 -1 1 3.29 5.37 1.02 o -5 -1 1 313.75 330.22 4.97 o -4 -1 1 0.40 0.25 0.17 o -3 -1 1 33.92 34.08 1.30 o -2 -1 1 0.00 0.10 0.15 o -1 -1 1 211.37 215.35 6.08 o 0 -1 1 1576.20 1408.18 42.67 o 1 -1 1 17.30 18.28 0.29 o 2 -1 1 71.65 70.44 1.05 o 3 -1 1 649.71 682.78 10.33 o 4 -1 1 56.83 54.61 1.72 o 5 -1 1 8.71 12.98 1.13 o 6 -1 1 0.69 1.07 0.80 o -6 0 1 1.58 1.08 0.84 o -5 0 1 0.42 0.50 0.67 o -4 0 1 190.83 193.65 3.18 o -3 0 1 293.29 318.86 4.27 o -2 0 1 15.93 16.29 0.32 o -1 0 1 159.54 173.76 2.71 o 1 0 1 831.75 729.94 32.81 o 2 0 1 145.15 139.00 2.18 o 3 0 1 0.23 0.54 0.39 o 4 0 1 157.91 167.64 5.28 o 5 0 1 78.38 87.41 2.91 o 6 0 1 9.00 9.96 1.82 o -6 1 1 12.27 14.30 2.12 o -5 1 1 20.89 23.44 2.18 o -4 1 1 0.08 0.04 0.12 o -3 1 1 85.40 107.17 2.74 o -2 1 1 363.01 404.27 10.73 o -1 1 1 94.80 94.31 1.88 o 0 1 1 557.79 506.53 30.86 o 1 1 1 319.23 318.23 4.09 o 2 1 1 499.92 465.42 6.38 o 3 1 1 45.26 43.44 1.21 o 4 1 1 3.78 5.73 0.63 o 5 1 1 0.48 0.00 0.50 o 6 1 1 17.02 22.81 2.55 o -5 2 1 1.35 1.79 0.64 o -4 2 1 66.85 66.78 2.29 o -3 2 1 84.87 85.70 1.87 o -2 2 1 409.99 461.22 8.24 o -1 2 1 5.32 4.76 0.28 o 0 2 1 75.82 91.61 1.35 o 1 2 1 284.26 273.06 5.97 o 2 2 1 170.18 173.77 3.00 o 3 2 1 313.76 340.78 4.68 o 4 2 1 0.30 0.25 0.13 o 5 2 1 1.91 3.18 0.52 o 6 2 1 0.98 1.43 0.86 o -5 3 1 1.17 1.12 0.65 o -4 3 1 2.89 3.28 0.57 o -3 3 1 6.79 7.86 0.36 o -2 3 1 394.20 392.27 6.97 o -1 3 1 190.48 205.81 2.83 o 0 3 1 4.78 5.10 0.24 o 1 3 1 62.40 71.09 1.62 o 2 3 1 105.60 100.53 1.64 o 3 3 1 184.40 189.76 3.09 o 4 3 1 0.12 0.04 0.17 o 5 3 1 12.25 13.26 0.47 o 6 3 1 1.00 2.00 0.28 o -4 4 1 8.73 8.37 0.57 o -3 4 1 0.09 -0.11 0.26 o -2 4 1 169.53 171.09 4.66 o -1 4 1 90.62 89.39 1.49 o 0 4 1 108.31 116.58 2.94 o 1 4 1 48.13 46.36 0.93 o 2 4 1 12.42 13.84 0.65 o 3 4 1 102.43 103.05 2.08 o 4 4 1 2.57 3.64 0.60 o 5 4 1 22.51 24.54 0.69 o 6 4 1 28.90 28.73 2.11 o -3 5 1 1.04 0.77 0.27 o -2 5 1 1.94 1.11 0.50 o -1 5 1 27.65 29.84 1.26 o 0 5 1 20.42 18.07 0.47 o 1 5 1 13.97 13.92 0.48 o 2 5 1 32.50 35.39 0.94 o 3 5 1 145.21 190.17 62.28 o 4 5 1 18.30 18.61 0.91 o 5 5 1 0.49 0.51 0.26 o 6 5 1 0.01 -0.10 0.24 o -1 6 1 0.13 -0.14 0.54 o 0 6 1 9.12 9.42 0.91 o 1 6 1 31.39 27.02 2.34 o 2 6 1 0.09 -0.01 0.22 o 3 6 1 8.51 9.71 0.69 o 4 6 1 61.77 59.98 1.59 o 5 6 1 17.82 17.54 1.12 o 1 7 1 6.10 4.87 0.99 o 2 7 1 4.12 8.54 1.17 o 3 7 1 0.56 1.21 0.60 o 4 7 1 2.21 2.58 1.45 o -3 -7 2 7.05 7.38 1.39 o -2 -7 2 0.21 -0.07 0.38 o -5 -6 2 2.66 3.03 0.56 o -4 -6 2 6.02 7.69 0.70 o -3 -6 2 52.57 51.50 1.78 o -2 -6 2 23.10 25.72 1.22 o -1 -6 2 5.30 6.93 0.53 o 0 -6 2 20.72 20.94 1.55 o 1 -6 2 0.47 0.37 0.30 o -6 -5 2 0.27 0.14 0.42 o -5 -5 2 0.17 0.33 0.37 o -4 -5 2 0.01 -0.04 0.42 o -3 -5 2 72.82 70.06 1.93 o -2 -5 2 82.63 82.89 1.86 o -1 -5 2 51.39 53.23 2.01 o 0 -5 2 45.07 46.85 1.24 o 1 -5 2 2.21 1.36 0.33 o 2 -5 2 23.08 23.37 0.86 o 3 -5 2 2.30 3.88 0.43 o -6 -4 2 11.75 10.92 0.64 o -5 -4 2 6.18 5.48 0.45 o -4 -4 2 5.25 6.81 1.20 o -3 -4 2 1.56 0.92 0.44 o -2 -4 2 150.46 146.15 3.35 o -1 -4 2 0.40 0.10 0.30 o 0 -4 2 44.49 36.68 0.98 o 1 -4 2 118.00 122.34 2.47 o 2 -4 2 120.10 132.73 3.81 o 3 -4 2 40.21 38.40 1.00 o 4 -4 2 0.71 0.68 0.25 o -6 -3 2 0.29 0.70 0.31 o -5 -3 2 31.74 33.44 1.38 o -4 -3 2 10.91 13.13 0.55 o -3 -3 2 137.53 145.35 3.24 o -2 -3 2 6.65 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286.13 273.63 3.94 o 3 3 2 92.98 90.21 1.26 o 4 3 2 0.10 0.17 0.20 o 5 3 2 0.31 0.23 0.20 o 6 3 2 29.78 32.07 0.75 o -4 4 2 13.39 12.89 0.46 o -3 4 2 68.13 68.88 1.63 o -2 4 2 115.39 107.84 1.88 o -1 4 2 17.16 20.09 1.21 o 0 4 2 75.01 74.25 1.97 o 1 4 2 27.46 21.36 0.78 o 2 4 2 0.13 1.74 1.08 o 3 4 2 1.29 1.86 0.75 o 4 4 2 41.53 39.91 0.80 o 5 4 2 7.48 9.23 1.69 o 6 4 2 11.46 13.41 1.15 o -3 5 2 2.05 1.76 0.37 o -2 5 2 48.30 0.17 0.28 o -1 5 2 143.96 138.68 3.80 o 0 5 2 67.00 62.36 1.94 o 1 5 2 7.61 6.11 0.53 o 2 5 2 17.23 16.25 0.68 o 3 5 2 49.80 45.73 0.79 o 4 5 2 0.64 2.60 1.00 o 5 5 2 4.25 3.63 0.37 o 6 5 2 1.44 1.30 0.37 o -1 6 2 13.49 17.89 1.88 o 0 6 2 17.16 20.64 1.22 o 1 6 2 116.76 107.06 3.33 o 3 6 2 0.01 0.13 0.21 o 4 6 2 9.67 7.32 1.51 o 5 6 2 1.74 2.04 0.82 o 1 7 2 0.07 0.98 0.75 o 3 7 2 0.26 0.18 0.69 o 4 7 2 8.83 12.26 1.23 o -4 -6 3 1.82 2.26 0.59 o -3 -6 3 10.58 10.56 0.82 o -2 -6 3 2.05 1.32 0.67 o -1 -6 3 0.56 0.72 0.40 o 0 -6 3 0.02 0.19 0.37 o 1 -6 3 3.96 3.82 0.41 o -5 -5 3 2.01 3.50 0.51 o -4 -5 3 6.41 7.19 0.60 o -3 -5 3 66.18 68.29 1.68 o -2 -5 3 148.35 147.16 4.89 o -1 -5 3 1.14 0.21 0.29 o 0 -5 3 3.38 3.80 0.55 o 1 -5 3 0.00 -0.13 0.26 o 2 -5 3 5.69 5.84 0.55 o -6 -4 3 1.82 2.92 0.40 o -5 -4 3 8.62 6.79 0.52 o -4 -4 3 8.05 7.34 0.62 o -3 -4 3 15.55 12.85 0.73 o -2 -4 3 333.25 337.89 15.41 o -1 -4 3 3.86 4.08 0.43 o 0 -4 3 4.32 6.35 0.83 o 1 -4 3 0.82 0.35 0.32 o 2 -4 3 0.03 0.07 0.25 o 3 -4 3 21.58 21.48 0.87 o 4 -4 3 3.06 3.84 0.38 o -6 -3 3 2.20 2.15 0.51 o -5 -3 3 5.04 6.27 0.41 o -4 -3 3 26.13 23.65 0.67 o -3 -3 3 1.71 1.02 0.36 o -2 -3 3 163.22 179.91 3.59 o -1 -3 3 115.25 115.87 2.26 o 0 -3 3 405.39 409.88 8.14 o 1 -3 3 1.24 1.76 0.25 o 2 -3 3 21.72 21.15 0.52 o 3 -3 3 0.13 0.08 0.28 o 4 -3 3 7.77 8.55 0.46 o -6 -2 3 4.57 6.61 0.47 o -5 -2 3 28.96 26.07 0.91 o -4 -2 3 14.91 16.01 0.79 o -3 -2 3 39.54 32.31 1.28 o -2 -2 3 212.89 236.76 5.73 o -1 -2 3 151.93 157.14 4.76 o 0 -2 3 29.88 31.99 1.02 o 1 -2 3 299.97 311.14 4.35 o 2 -2 3 114.05 113.81 1.45 o 3 -2 3 80.95 75.62 0.94 o 4 -2 3 2.33 3.41 0.48 o 5 -2 3 6.16 6.88 1.59 o -6 -1 3 8.65 8.56 1.68 o -5 -1 3 37.87 37.10 0.93 o -4 -1 3 68.29 66.17 1.46 o -3 -1 3 0.51 0.55 0.19 o -2 -1 3 8.94 7.72 0.74 o -1 -1 3 308.62 319.10 5.72 o 0 -1 3 1586.31 1529.04 34.15 o 1 -1 3 16.05 16.46 0.45 o 2 -1 3 14.04 12.94 0.31 o 3 -1 3 69.48 73.21 0.88 o 4 -1 3 43.86 45.64 1.39 o 5 -1 3 3.93 4.18 0.83 o 6 -1 3 4.72 6.29 1.07 o -6 0 3 18.38 19.91 1.56 o -5 0 3 0.40 -0.02 0.25 o -4 0 3 111.88 113.84 3.20 o -3 0 3 1.77 3.85 0.28 o -2 0 3 8.61 7.73 0.42 o -1 0 3 32.66 35.58 1.01 o 0 0 3 655.04 656.71 12.08 o 1 0 3 7329.87 6467.80 145.02 o 2 0 3 119.61 123.02 1.35 o 3 0 3 29.54 30.49 1.01 o 4 0 3 14.50 14.66 0.87 o 5 0 3 32.72 33.08 1.56 o 6 0 3 0.14 0.21 0.69 o -5 1 3 8.11 8.93 0.73 o -4 1 3 132.86 129.76 2.43 o -3 1 3 143.97 156.29 3.82 o -2 1 3 159.63 194.40 6.78 o -1 1 3 78.25 70.15 1.22 o 0 1 3 160.88 153.09 3.01 o 1 1 3 1270.44 1233.91 17.95 o 2 1 3 362.10 392.15 5.48 o 3 1 3 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