#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230224.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_2230224_Fobs loop_ _publ_author_name 'Dogan, Huseyin Zekeriya' 'Sengul, Abdurrahman' 'Coles, Simon John' _publ_section_title ; 1-[6-(6-Acetylpyridin-2-yl)pyridin-2-yl]ethanone ; _journal_coeditor_code BQ2286 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1295 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.437 _cell_angle_gamma 90.000 _cell_length_a 3.9338 _cell_length_b 13.8005 _cell_length_c 10.8728 _exptl_crystal_F_000 252.00 _reflns_d_resolution_high 0.7698 _cod_data_source_file bq2286Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2009sjc0010 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 43.82 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 0 358.92 310.01 9.22 o 2 0 0 411.68 373.86 8.94 o 3 0 0 122.69 130.23 2.92 o 4 0 0 13.75 11.81 0.89 o 5 0 0 33.45 28.98 2.54 o 1 1 0 630.47 535.43 7.85 o 2 1 0 1.27 3.43 0.45 o 3 1 0 141.64 146.92 2.88 o 4 1 0 1.45 1.70 0.39 o 5 1 0 4.59 5.43 1.58 o 1 2 0 46.53 41.23 0.64 o 2 2 0 19.43 16.69 0.36 o 3 2 0 104.50 108.88 1.96 o 4 2 0 13.29 12.10 0.81 o 5 2 0 14.12 12.51 1.32 o 1 3 0 48.91 45.00 0.65 o 2 3 0 13.52 14.53 0.29 o 3 3 0 133.83 139.32 2.23 o 4 3 0 51.77 55.15 1.70 o 5 3 0 8.50 8.70 1.11 o 0 4 0 30.79 36.15 0.85 o 1 4 0 23.75 21.80 0.35 o 2 4 0 95.76 105.50 1.55 o 3 4 0 0.58 0.39 0.16 o 4 4 0 0.04 0.52 0.32 o 1 5 0 1263.78 1195.08 17.31 o 2 5 0 36.91 46.11 0.70 o 3 5 0 156.94 168.25 3.11 o 4 5 0 6.12 5.59 0.39 o 0 6 0 1.81 2.04 0.30 o 1 6 0 211.63 214.50 2.82 o 2 6 0 67.31 75.87 1.02 o 3 6 0 4.54 5.19 0.34 o 4 6 0 41.66 43.21 1.21 o 1 7 0 845.62 861.97 11.51 o 2 7 0 0.02 1.09 0.19 o 3 7 0 19.24 21.08 0.53 o 4 7 0 27.34 28.60 1.00 o 0 8 0 6.68 10.53 0.48 o 1 8 0 264.25 259.35 3.19 o 2 8 0 66.07 66.70 0.93 o 3 8 0 11.60 10.35 0.36 o 4 8 0 162.22 164.95 4.78 o 1 9 0 0.14 0.53 0.18 o 2 9 0 42.57 43.95 0.72 o 3 9 0 16.05 15.33 0.51 o 4 9 0 134.08 143.04 4.90 o 0 10 0 16.36 13.54 0.58 o 1 10 0 127.39 123.04 2.25 o 2 10 0 17.79 21.85 0.60 o 3 10 0 26.79 26.21 1.07 o 4 10 0 4.48 4.73 1.30 o 1 11 0 299.97 291.90 6.21 o 2 11 0 72.63 76.22 1.68 o 3 11 0 5.97 5.38 0.33 o 4 11 0 0.16 0.77 0.71 o 0 12 0 472.78 488.94 16.45 o 1 12 0 107.56 108.89 2.71 o 2 12 0 49.72 55.01 1.61 o 3 12 0 1.60 2.28 0.40 o 1 13 0 71.62 63.18 1.74 o 2 13 0 169.99 160.33 4.34 o 3 13 0 3.74 4.84 0.57 o 0 14 0 1.12 2.01 0.42 o 1 14 0 13.35 10.05 0.66 o 2 14 0 9.89 6.62 0.49 o 3 14 0 3.58 2.68 0.62 o 1 15 0 31.04 26.36 1.24 o 2 15 0 4.28 3.95 0.55 o 0 16 0 0.80 4.60 1.51 o 1 16 0 1.09 0.78 0.48 o 2 16 0 1.68 2.09 0.62 o 1 17 0 22.89 26.21 2.02 o -5 1 1 5.31 6.17 1.20 o -4 1 1 0.49 0.46 0.30 o -3 1 1 0.70 1.33 0.14 o -2 1 1 259.32 248.13 3.44 o -1 1 1 790.29 718.72 11.19 o 1 1 1 1221.46 1033.32 16.87 o 2 1 1 50.22 49.48 0.75 o 3 1 1 3.16 2.10 0.21 o 4 1 1 21.96 23.31 0.77 o 5 1 1 95.77 93.63 2.84 o -5 2 1 0.06 0.12 0.92 o -4 2 1 16.22 13.43 0.84 o -3 2 1 6.85 7.80 0.34 o -2 2 1 106.21 102.64 1.53 o 1 2 1 299.01 291.96 5.36 o 2 2 1 0.92 0.99 0.19 o 3 2 1 21.69 24.42 0.67 o 4 2 1 0.28 0.16 0.22 o 5 2 1 140.85 147.24 4.19 o -5 3 1 0.73 1.70 1.56 o -4 3 1 69.30 67.06 2.61 o -3 3 1 321.21 331.92 5.67 o -2 3 1 3.39 6.25 0.23 o -1 3 1 73.01 74.28 0.96 o 0 3 1 94.53 76.72 1.28 o 1 3 1 2.66 2.42 0.11 o 2 3 1 818.59 811.85 13.54 o 3 3 1 116.45 124.29 2.23 o 4 3 1 6.88 8.54 0.60 o -4 4 1 10.38 8.28 0.68 o -3 4 1 36.89 39.62 0.87 o -2 4 1 0.65 1.38 0.16 o -1 4 1 51.01 49.83 0.73 o 0 4 1 0.19 -0.06 0.04 o 1 4 1 22.59 22.59 0.39 o 2 4 1 70.35 76.17 1.22 o 3 4 1 26.21 26.91 0.71 o 4 4 1 9.84 9.40 0.59 o -4 5 1 21.55 18.40 0.64 o -3 5 1 109.13 114.83 2.21 o -2 5 1 269.93 267.80 3.51 o -1 5 1 382.66 371.97 5.34 o 0 5 1 1000.13 976.44 14.89 o 1 5 1 636.48 613.28 9.04 o 2 5 1 309.50 325.16 3.75 o 3 5 1 22.57 20.96 0.47 o 4 5 1 8.85 9.34 0.65 o -4 6 1 2.71 3.05 0.28 o -3 6 1 3.92 3.56 0.27 o -2 6 1 0.02 1.06 0.16 o -1 6 1 0.40 0.88 0.11 o 0 6 1 10.66 11.32 0.39 o 1 6 1 13.46 16.19 0.37 o 2 6 1 45.39 46.86 0.79 o 3 6 1 2.11 2.16 0.17 o 4 6 1 8.03 7.77 0.64 o -4 7 1 1.30 0.24 0.44 o -3 7 1 32.90 33.98 0.94 o -2 7 1 75.42 79.81 1.02 o -1 7 1 1.99 2.66 0.15 o 0 7 1 5.34 4.64 0.22 o 1 7 1 49.62 53.24 1.00 o 2 7 1 179.90 192.55 2.68 o 3 7 1 42.09 40.11 0.80 o 4 7 1 22.88 23.23 0.82 o -4 8 1 0.01 0.08 0.56 o -3 8 1 16.31 17.01 0.44 o -2 8 1 256.02 263.46 2.82 o -1 8 1 119.96 122.71 1.70 o 0 8 1 97.03 105.69 1.70 o 1 8 1 137.85 139.57 2.07 o 2 8 1 5.38 8.14 0.30 o 3 8 1 0.04 0.54 0.18 o 4 8 1 203.84 215.00 5.63 o -4 9 1 0.27 0.49 0.64 o -3 9 1 19.20 18.97 0.55 o -2 9 1 164.31 155.90 2.28 o -1 9 1 1.35 1.15 0.15 o 0 9 1 29.58 23.60 0.51 o 1 9 1 220.94 201.04 3.64 o 2 9 1 25.35 27.54 0.56 o 3 9 1 0.97 1.28 0.22 o 4 9 1 2.21 2.64 0.40 o -4 10 1 43.23 37.94 3.92 o -3 10 1 2.00 1.83 0.30 o -2 10 1 502.67 514.82 6.54 o -1 10 1 9.41 8.23 0.39 o 0 10 1 1.62 1.75 0.32 o 1 10 1 499.46 492.05 11.76 o 2 10 1 0.40 1.76 0.18 o 3 10 1 124.63 133.69 2.67 o 4 10 1 167.89 165.15 5.99 o -4 11 1 5.64 5.19 0.95 o -3 11 1 33.71 32.63 0.96 o -2 11 1 413.80 416.09 6.08 o -1 11 1 8.09 7.11 0.29 o 0 11 1 0.04 0.56 0.18 o 1 11 1 796.53 765.95 13.96 o 2 11 1 9.78 9.55 0.36 o 3 11 1 5.88 5.55 0.34 o -3 12 1 5.69 4.60 0.53 o -2 12 1 5.47 4.68 0.31 o -1 12 1 10.61 11.63 0.51 o 0 12 1 50.55 53.68 1.29 o 1 12 1 4.25 1.66 0.26 o 2 12 1 10.33 9.73 0.38 o 3 12 1 7.53 7.38 0.64 o -3 13 1 11.97 12.16 0.83 o -2 13 1 2.55 3.73 0.35 o -1 13 1 7.09 6.16 0.41 o 0 13 1 13.56 12.99 0.51 o 1 13 1 1.26 0.91 0.23 o 2 13 1 30.03 30.71 0.88 o 3 13 1 14.30 14.56 0.80 o -3 14 1 11.01 7.01 0.99 o -2 14 1 11.60 10.48 0.47 o -1 14 1 7.81 5.80 0.44 o 0 14 1 0.18 0.73 0.25 o 1 14 1 28.59 28.41 1.49 o 2 14 1 9.76 8.47 0.39 o 3 14 1 9.57 10.71 1.29 o -2 15 1 12.02 10.72 0.69 o -1 15 1 6.44 6.84 0.77 o 0 15 1 0.42 0.67 0.36 o 1 15 1 33.59 30.60 1.42 o 2 15 1 0.66 2.12 0.76 o -2 16 1 5.41 3.58 0.53 o -1 16 1 105.42 123.21 10.17 o 0 16 1 56.04 71.05 3.47 o 1 16 1 14.10 12.43 1.29 o 2 16 1 47.36 51.57 3.71 o -1 17 1 43.83 46.72 3.29 o 0 17 1 60.25 70.18 4.91 o 1 17 1 6.45 7.32 0.76 o -5 0 2 14.75 10.96 1.36 o -4 0 2 22.42 21.06 0.88 o -3 0 2 69.52 66.37 2.14 o -2 0 2 508.27 507.89 14.13 o 0 0 2 86.11 80.60 2.11 o 1 0 2 897.98 825.66 19.85 o 2 0 2 434.89 440.25 17.75 o 3 0 2 7.27 8.09 0.68 o 4 0 2 73.92 78.94 2.40 o -5 1 2 0.40 1.32 1.15 o -4 1 2 53.06 50.91 1.31 o -3 1 2 1.04 0.89 0.17 o -2 1 2 138.70 135.89 1.99 o -1 1 2 558.49 501.30 10.68 o 0 1 2 321.41 274.61 4.84 o 1 1 2 29.39 26.58 0.48 o 2 1 2 455.75 466.78 9.41 o 3 1 2 1.64 1.22 0.20 o 4 1 2 0.44 0.42 0.27 o -5 2 2 12.14 11.32 1.27 o -4 2 2 12.68 13.29 0.69 o -3 2 2 2.04 1.37 0.14 o -2 2 2 15.77 13.79 0.32 o -1 2 2 1174.29 1102.42 16.79 o 0 2 2 291.91 260.80 4.81 o 1 2 2 161.15 156.05 2.82 o 2 2 2 409.36 441.26 7.59 o 3 2 2 0.15 0.31 0.19 o 4 2 2 63.55 65.00 1.55 o -5 3 2 9.52 8.84 0.99 o -4 3 2 72.19 69.25 1.76 o -3 3 2 40.32 42.39 0.91 o -2 3 2 0.28 5.62 0.71 o -1 3 2 38.22 33.03 0.58 o 0 3 2 86.61 79.10 1.20 o 1 3 2 76.15 79.38 1.30 o 2 3 2 181.21 199.98 3.07 o 3 3 2 138.19 141.77 2.66 o 4 3 2 36.64 40.13 1.54 o -4 4 2 0.83 1.58 0.20 o -3 4 2 22.27 23.14 0.56 o -2 4 2 5.43 4.32 0.22 o -1 4 2 22.32 23.98 0.42 o 0 4 2 0.33 0.85 0.17 o 1 4 2 160.03 168.00 2.48 o 2 4 2 5.33 4.96 0.16 o 3 4 2 18.79 17.73 0.54 o 4 4 2 57.25 59.68 1.87 o -4 5 2 46.65 43.69 1.69 o -3 5 2 0.39 0.84 0.18 o -2 5 2 301.91 300.84 4.86 o -1 5 2 1.64 1.69 0.12 o 0 5 2 1920.12 1866.29 29.03 o 1 5 2 202.45 219.64 2.50 o 2 5 2 231.22 241.65 3.63 o 3 5 2 10.30 10.04 0.33 o 4 5 2 18.04 16.49 0.64 o -4 6 2 0.16 1.11 0.22 o -3 6 2 28.44 30.84 0.68 o -2 6 2 68.86 73.27 1.22 o -1 6 2 7.10 6.98 0.20 o 0 6 2 215.93 222.12 3.72 o 1 6 2 168.86 187.97 2.27 o 2 6 2 29.57 37.10 0.65 o 3 6 2 88.69 88.89 1.50 o 4 6 2 28.45 26.91 0.98 o -4 7 2 2.42 1.84 0.39 o -3 7 2 0.18 0.76 0.22 o -2 7 2 272.83 282.47 3.62 o -1 7 2 29.14 30.08 0.58 o 0 7 2 1173.78 1217.58 16.81 o 1 7 2 3.00 5.24 0.19 o 2 7 2 78.67 85.34 1.25 o 3 7 2 91.60 98.78 1.64 o 4 7 2 0.29 0.77 0.36 o -4 8 2 4.80 4.69 0.54 o -3 8 2 74.11 78.36 1.57 o -2 8 2 157.98 163.78 2.16 o -1 8 2 0.53 2.01 0.18 o 0 8 2 134.44 127.63 1.92 o 1 8 2 39.91 33.49 0.67 o 2 8 2 29.41 27.13 0.54 o 3 8 2 415.32 448.51 5.89 o 4 8 2 10.38 7.62 0.59 o -4 9 2 9.71 7.70 2.02 o -3 9 2 69.52 70.22 1.46 o -2 9 2 16.18 16.27 0.45 o -1 9 2 0.02 -0.03 0.14 o 0 9 2 15.88 17.35 0.40 o 1 9 2 3.45 3.15 0.28 o 2 9 2 3.01 2.80 0.18 o 3 9 2 271.88 276.25 5.28 o 4 9 2 5.33 4.78 0.59 o -4 10 2 3.66 4.47 0.84 o -3 10 2 4.56 3.71 0.35 o -2 10 2 90.32 91.30 1.39 o -1 10 2 10.42 7.21 0.25 o 0 10 2 117.88 113.09 1.72 o 1 10 2 15.30 15.33 0.51 o 2 10 2 62.65 57.64 1.28 o 3 10 2 3.69 3.54 0.42 o 4 10 2 66.88 70.03 2.91 o -4 11 2 3.42 3.94 0.93 o -3 11 2 54.60 53.05 1.62 o -2 11 2 145.12 143.79 2.47 o -1 11 2 22.11 20.80 0.52 o 0 11 2 299.92 301.58 4.67 o 1 11 2 52.83 46.51 1.28 o 2 11 2 9.92 9.26 0.40 o 3 11 2 1.43 1.77 0.52 o -3 12 2 23.53 21.26 0.81 o -2 12 2 10.03 10.12 0.42 o -1 12 2 313.42 317.52 5.70 o 0 12 2 283.37 294.86 4.58 o 1 12 2 46.57 58.40 1.63 o 2 12 2 0.96 0.93 0.31 o 3 12 2 8.55 9.70 0.87 o -3 13 2 78.64 76.88 3.82 o -2 13 2 21.52 20.91 0.67 o -1 13 2 20.61 22.01 0.79 o 0 13 2 182.58 171.62 3.73 o 1 13 2 212.43 193.72 5.71 o 2 13 2 16.05 15.38 0.81 o 3 13 2 4.55 4.49 0.63 o -3 14 2 16.68 12.00 0.97 o -2 14 2 0.33 -0.10 0.29 o -1 14 2 0.27 0.54 0.23 o 0 14 2 26.64 24.23 0.74 o 1 14 2 0.00 0.08 0.24 o 2 14 2 13.83 11.37 0.60 o 3 14 2 17.07 16.01 1.32 o -2 15 2 33.87 31.20 1.76 o -1 15 2 0.03 -0.29 0.27 o 0 15 2 8.82 7.19 0.44 o 1 15 2 9.50 9.15 0.75 o 2 15 2 53.74 56.06 3.09 o -2 16 2 0.16 0.71 0.46 o -1 16 2 0.85 1.65 1.01 o 0 16 2 1.80 2.10 0.32 o 1 16 2 0.21 -0.77 0.59 o 2 16 2 13.14 15.47 1.77 o -1 17 2 0.86 0.31 0.50 o 0 17 2 29.27 30.34 2.13 o 1 17 2 5.82 7.55 1.18 o -5 1 3 0.05 0.19 1.29 o -4 1 3 19.20 17.84 0.63 o -3 1 3 41.05 41.30 0.89 o -2 1 3 269.14 282.14 3.64 o -1 1 3 76.09 77.94 1.28 o 0 1 3 1058.57 927.31 15.89 o 1 1 3 272.62 282.30 4.29 o 2 1 3 1.41 3.12 0.35 o 3 1 3 39.09 39.13 0.92 o 4 1 3 117.28 120.60 3.75 o -5 2 3 8.01 4.64 1.16 o -4 2 3 9.73 8.41 0.42 o -3 2 3 20.26 17.89 0.52 o -1 2 3 761.69 729.04 11.37 o 0 2 3 131.37 132.16 1.97 o 1 2 3 34.77 28.90 0.51 o 2 2 3 14.43 26.74 0.60 o 3 2 3 7.49 5.86 0.38 o 4 2 3 274.97 297.31 7.00 o -4 3 3 114.63 114.19 2.69 o -3 3 3 7.22 8.43 0.38 o -2 3 3 258.49 269.38 4.03 o -1 3 3 68.35 66.94 1.07 o 0 3 3 0.98 1.51 0.12 o 1 3 3 1235.55 1203.91 19.05 o 2 3 3 160.83 171.76 2.37 o 3 3 3 41.84 43.61 1.01 o 4 3 3 298.76 322.16 6.84 o -4 4 3 11.18 11.85 0.54 o -3 4 3 20.69 19.36 0.55 o -2 4 3 5.85 4.28 0.24 o -1 4 3 267.98 264.28 3.85 o 0 4 3 141.39 144.16 2.02 o 1 4 3 105.15 121.44 1.96 o 2 4 3 35.25 36.22 0.59 o 3 4 3 27.25 29.22 0.72 o 4 4 3 32.66 31.86 1.18 o -4 5 3 23.61 17.67 1.04 o -3 5 3 62.05 63.55 1.52 o -2 5 3 52.64 55.40 0.94 o -1 5 3 621.35 610.94 9.05 o 0 5 3 423.38 420.03 6.30 o 1 5 3 389.26 407.88 6.06 o 2 5 3 15.45 16.24 0.32 o 3 5 3 0.00 0.54 0.18 o 4 5 3 2.60 2.31 0.44 o -4 6 3 0.05 -0.14 0.37 o -3 6 3 0.09 0.34 0.22 o -2 6 3 0.29 0.39 0.15 o -1 6 3 28.11 30.70 0.48 o 0 6 3 18.44 23.29 0.49 o 1 6 3 180.65 178.34 3.01 o 2 6 3 103.54 98.97 1.50 o 3 6 3 33.18 34.05 0.74 o 4 6 3 0.13 0.81 0.44 o -4 7 3 0.56 1.13 0.43 o -3 7 3 18.18 21.75 0.63 o -2 7 3 14.05 14.85 0.39 o -1 7 3 41.28 42.71 0.67 o 0 7 3 0.21 0.34 0.13 o 1 7 3 362.17 367.75 5.01 o 2 7 3 161.08 151.17 2.11 o 3 7 3 20.66 18.60 0.59 o 4 7 3 0.07 0.98 0.44 o -4 8 3 9.85 9.35 0.75 o -3 8 3 244.15 254.96 4.65 o -2 8 3 60.34 64.52 1.24 o -1 8 3 23.14 26.17 0.54 o 0 8 3 26.48 26.54 0.55 o 1 8 3 2.34 2.51 0.17 o 2 8 3 2.91 1.69 0.21 o 3 8 3 353.38 355.36 5.93 o 4 8 3 4.47 5.12 0.65 o -4 9 3 18.20 16.03 1.32 o -3 9 3 92.72 94.45 2.09 o -2 9 3 3.57 4.43 0.22 o -1 9 3 26.39 24.38 0.67 o 0 9 3 159.05 154.58 1.83 o 1 9 3 48.53 48.79 0.95 o 2 9 3 5.05 4.94 0.27 o 3 9 3 0.16 0.21 0.18 o 4 9 3 37.57 36.09 1.58 o -4 10 3 4.88 7.01 0.68 o -3 10 3 295.34 315.60 6.73 o -2 10 3 6.25 6.76 0.30 o -1 10 3 5.86 6.06 0.28 o 0 10 3 246.46 252.98 4.04 o 1 10 3 6.66 4.74 0.37 o 2 10 3 216.46 234.90 4.32 o 3 10 3 198.54 192.33 4.77 o 4 10 3 19.40 14.43 2.23 o -3 11 3 126.60 128.59 3.14 o -2 11 3 12.25 12.03 0.36 o -1 11 3 11.11 10.86 0.37 o 0 11 3 831.52 788.15 10.74 o 1 11 3 2.06 2.82 0.24 o 2 11 3 2.25 1.55 0.23 o 3 11 3 0.06 -0.19 0.41 o -3 12 3 2.39 2.54 0.37 o -2 12 3 0.00 0.50 0.24 o -1 12 3 71.36 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