#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236525.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_2236525_Fobs loop_ _publ_author_name 'Laram\'ee, Baptiste' 'Cibian, Mihaela' 'Hanan, Garry S.' _publ_section_title ; N-[2,6-Bis(1-methylethyl)phenyl]pyridine-4-carboxamide ; _journal_coeditor_code NK2182 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2975 _journal_page_last o2976 _journal_volume 68 _journal_year 2012 _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 96.865 _cell_angle_gamma 90.000 _cell_length_a 9.0994 _cell_length_b 9.8039 _cell_length_c 18.1882 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8137 _[local]_cod_data_source_file nk2182Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title bala12 _shelx_refln_list_code 4 _shelx_f_calc_maximum 98.92 _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 3812.35 3497.20 39.68 o 2 0 0 440.78 423.10 2.92 o 3 0 0 9784.53 9524.02 93.54 o 4 0 0 134.77 128.40 1.19 o 5 0 0 484.22 487.37 3.91 o 6 0 0 44.56 60.87 0.96 o 7 0 0 374.03 331.60 2.75 o 8 0 0 214.57 208.34 1.81 o 9 0 0 761.90 787.95 5.17 o 10 0 0 5.77 6.00 0.33 o 11 0 0 44.89 46.68 1.35 o 1 1 0 290.07 287.26 1.32 o 2 1 0 13.66 10.42 0.20 o 3 1 0 154.53 133.78 0.71 o 4 1 0 382.00 395.93 2.15 o 5 1 0 502.87 460.16 2.68 o 6 1 0 107.85 108.83 0.99 o 7 1 0 0.24 0.76 0.23 o 8 1 0 723.79 738.91 3.39 o 9 1 0 362.50 381.66 2.07 o 10 1 0 26.80 28.65 0.45 o 11 1 0 18.95 19.50 0.80 o 0 2 0 230.43 220.34 1.54 o 1 2 0 2257.61 2125.01 9.55 o 2 2 0 88.03 81.14 0.47 o 3 2 0 31.08 28.41 0.25 o 4 2 0 273.92 284.21 1.57 o 5 2 0 388.06 416.94 2.48 o 6 2 0 1185.80 1122.01 6.91 o 7 2 0 229.49 222.76 1.40 o 8 2 0 9.52 8.94 0.34 o 9 2 0 404.78 434.77 2.43 o 10 2 0 142.29 150.49 1.11 o 1 3 0 907.50 949.01 3.85 o 2 3 0 440.98 453.54 2.12 o 3 3 0 1075.66 1129.03 5.06 o 4 3 0 5.18 1.56 0.15 o 5 3 0 898.66 851.45 5.25 o 6 3 0 184.96 174.53 1.62 o 7 3 0 12.40 11.25 0.36 o 8 3 0 528.72 545.40 2.95 o 9 3 0 156.69 182.46 1.27 o 10 3 0 6.27 6.22 0.26 o 0 4 0 1486.75 1746.07 12.24 o 1 4 0 43.04 38.90 0.35 o 2 4 0 0.68 0.82 0.11 o 3 4 0 728.04 777.42 3.91 o 4 4 0 1347.60 1437.30 8.24 o 5 4 0 13.29 15.30 0.43 o 6 4 0 56.10 50.80 0.77 o 7 4 0 230.50 226.00 1.56 o 8 4 0 59.02 60.87 0.80 o 9 4 0 165.33 169.69 1.26 o 10 4 0 1.47 0.62 0.18 o 1 5 0 879.23 978.08 5.42 o 2 5 0 8.22 11.93 0.28 o 3 5 0 80.15 81.44 0.76 o 4 5 0 0.50 0.93 0.21 o 5 5 0 272.20 270.13 2.66 o 6 5 0 2.01 3.51 0.28 o 7 5 0 91.89 85.54 0.89 o 8 5 0 13.04 14.19 0.40 o 9 5 0 34.59 30.46 0.50 o 10 5 0 8.32 7.64 0.45 o 0 6 0 87.49 75.45 1.13 o 1 6 0 12.98 13.48 0.36 o 2 6 0 4.11 6.50 0.29 o 3 6 0 0.06 0.18 0.20 o 4 6 0 42.56 44.09 1.36 o 5 6 0 1.47 1.68 0.32 o 6 6 0 70.40 74.13 1.09 o 7 6 0 69.02 67.38 0.92 o 8 6 0 545.32 537.80 3.40 o 9 6 0 13.34 9.79 0.32 o 1 7 0 361.40 331.65 2.57 o 2 7 0 1207.30 1182.91 8.03 o 3 7 0 27.85 27.90 0.52 o 4 7 0 68.36 59.46 1.02 o 5 7 0 6.51 5.37 0.38 o 6 7 0 2.97 3.82 0.37 o 7 7 0 515.10 514.50 4.34 o 8 7 0 9.24 9.78 0.44 o 9 7 0 1.13 1.84 0.78 o 0 8 0 98.89 89.82 1.02 o 1 8 0 122.32 116.14 0.85 o 2 8 0 518.75 508.33 2.49 o 3 8 0 368.17 335.65 1.92 o 4 8 0 0.12 0.56 0.25 o 5 8 0 3.89 2.75 0.32 o 6 8 0 2.32 3.64 0.34 o 7 8 0 95.64 106.17 1.32 o 8 8 0 6.30 6.37 0.38 o 1 9 0 313.83 324.73 1.74 o 2 9 0 350.77 361.22 1.87 o 3 9 0 2.52 4.61 0.22 o 4 9 0 20.17 20.45 0.52 o 5 9 0 4.45 4.27 0.34 o 6 9 0 1.57 2.53 0.26 o 7 9 0 19.66 15.57 0.50 o 0 10 0 227.46 233.09 1.87 o 1 10 0 94.09 98.63 0.74 o 2 10 0 52.85 55.32 0.52 o 3 10 0 63.54 63.29 0.57 o 4 10 0 9.74 7.04 0.31 o 5 10 0 1.57 0.89 0.26 o 6 10 0 26.99 16.78 0.55 o 1 11 0 3.78 3.21 0.15 o 2 11 0 134.27 138.30 0.89 o 3 11 0 19.84 19.77 0.33 o 4 11 0 6.49 4.74 0.28 o 0 12 0 279.81 297.65 4.83 o 1 12 0 0.10 0.19 0.39 o -11 1 1 270.79 275.08 3.70 o -10 1 1 0.04 0.08 0.19 o -9 1 1 1.88 1.54 0.24 o -8 1 1 155.01 153.86 1.03 o -7 1 1 625.71 590.90 3.17 o -6 1 1 188.91 184.94 1.44 o -5 1 1 82.43 89.94 0.73 o -4 1 1 167.51 141.23 0.90 o -3 1 1 258.86 244.90 1.19 o -2 1 1 6674.14 6332.16 37.84 o -1 1 1 116.04 99.33 0.48 o 0 1 1 95.66 78.78 0.46 o 1 1 1 2402.59 2239.50 9.53 o 2 1 1 3152.70 3050.23 13.57 o 3 1 1 2398.09 2345.68 10.43 o 4 1 1 245.62 245.68 1.39 o 5 1 1 1009.25 1032.10 5.62 o 6 1 1 729.17 698.16 4.19 o 7 1 1 57.26 66.38 0.69 o 8 1 1 123.16 113.22 0.89 o 9 1 1 38.83 38.44 0.57 o 10 1 1 99.12 109.57 0.87 o -10 2 1 16.83 16.31 0.37 o -9 2 1 156.84 164.35 1.19 o -8 2 1 481.91 491.54 2.64 o -7 2 1 152.66 149.52 1.07 o -6 2 1 204.89 220.25 1.70 o -5 2 1 7.01 3.22 0.19 o -4 2 1 854.95 882.45 4.41 o -3 2 1 15.20 16.92 0.25 o -2 2 1 4044.40 4229.13 18.12 o -1 2 1 5048.30 5069.69 22.66 o 1 2 1 1130.93 1250.76 5.78 o 2 2 1 440.85 349.55 1.62 o 3 2 1 459.43 503.76 2.28 o 4 2 1 125.13 122.60 0.81 o 5 2 1 235.05 243.72 1.58 o 6 2 1 78.46 72.03 0.84 o 7 2 1 1030.50 996.56 4.78 o 8 2 1 70.00 76.87 0.97 o 9 2 1 128.08 137.46 1.07 o 10 2 1 221.05 228.23 1.39 o -10 3 1 45.94 45.58 0.67 o -9 3 1 261.90 291.48 1.82 o -8 3 1 12.93 14.98 0.41 o -7 3 1 125.42 125.92 1.01 o -6 3 1 30.45 29.31 0.65 o -5 3 1 674.18 659.93 4.15 o -4 3 1 566.88 577.87 3.22 o -3 3 1 881.15 921.15 4.47 o -2 3 1 2010.15 2150.42 9.53 o -1 3 1 1937.79 2028.53 8.23 o 0 3 1 1855.98 1899.35 8.54 o 1 3 1 2213.57 2392.98 10.00 o 2 3 1 708.90 741.26 3.36 o 3 3 1 26.40 36.71 0.33 o 4 3 1 622.97 635.01 3.48 o 5 3 1 89.26 85.15 0.84 o 6 3 1 1.75 2.19 0.28 o 7 3 1 467.06 449.76 2.55 o 8 3 1 522.49 535.59 2.91 o 9 3 1 149.95 160.64 1.15 o 10 3 1 11.97 12.87 0.33 o -10 4 1 103.85 109.50 1.04 o -9 4 1 133.18 134.62 1.04 o -8 4 1 186.61 186.03 1.31 o -7 4 1 165.84 166.87 1.23 o -6 4 1 41.50 35.79 0.76 o -5 4 1 258.14 268.99 2.14 o -4 4 1 115.04 107.87 0.93 o -3 4 1 52.59 51.32 0.44 o -2 4 1 2260.97 2589.84 10.68 o -1 4 1 802.77 938.79 4.39 o 0 4 1 688.23 776.73 4.04 o 1 4 1 257.99 277.77 1.51 o 2 4 1 41.62 56.95 0.46 o 3 4 1 857.31 795.82 4.18 o 4 4 1 2.84 5.48 0.24 o 5 4 1 188.10 178.34 1.61 o 6 4 1 1141.69 1091.79 5.41 o 7 4 1 2.20 2.49 0.27 o 8 4 1 19.19 18.80 0.45 o 9 4 1 86.26 82.67 0.95 o 10 4 1 55.92 57.49 0.57 o -10 5 1 36.06 35.75 0.89 o -9 5 1 1.61 0.96 0.22 o -8 5 1 5.40 4.02 0.28 o -7 5 1 186.62 201.45 1.48 o -6 5 1 8.53 8.12 0.36 o -5 5 1 16.21 13.60 0.59 o -4 5 1 45.37 45.65 0.82 o -3 5 1 873.39 927.84 5.35 o -2 5 1 1630.22 1760.85 9.50 o -1 5 1 708.06 819.92 4.60 o 0 5 1 774.28 829.17 4.68 o 1 5 1 2.08 5.39 0.21 o 2 5 1 597.31 690.50 3.94 o 3 5 1 7.61 8.52 0.27 o 4 5 1 92.96 81.21 0.91 o 5 5 1 253.03 260.14 2.74 o 6 5 1 273.20 250.48 1.69 o 7 5 1 372.95 360.77 2.16 o 8 5 1 215.75 221.07 1.52 o 9 5 1 13.21 11.24 0.31 o 10 5 1 16.53 13.40 0.74 o -9 6 1 120.87 113.92 1.47 o -8 6 1 90.55 88.26 0.94 o -7 6 1 59.35 68.06 1.05 o -6 6 1 4.92 5.74 0.42 o -5 6 1 65.59 64.41 1.04 o -4 6 1 85.36 85.48 2.60 o -3 6 1 19.20 11.38 0.40 o -2 6 1 29.97 23.01 0.49 o -1 6 1 252.90 236.62 1.75 o 0 6 1 319.28 343.04 2.45 o 1 6 1 37.79 51.99 0.65 o 2 6 1 189.42 213.36 1.70 o 3 6 1 53.35 58.63 0.79 o 4 6 1 9.27 8.81 0.59 o 5 6 1 17.82 19.23 0.54 o 6 6 1 13.35 10.09 0.37 o 7 6 1 9.48 12.75 0.41 o 8 6 1 178.18 184.84 1.46 o 9 6 1 15.85 14.48 0.36 o -9 7 1 8.19 8.64 0.66 o -8 7 1 7.31 4.73 0.33 o -7 7 1 188.94 186.97 2.03 o -6 7 1 26.21 21.69 0.64 o -5 7 1 129.39 100.80 1.52 o -4 7 1 5.55 5.34 0.36 o -3 7 1 497.27 469.33 2.87 o -2 7 1 1521.36 1486.79 10.22 o -1 7 1 300.00 268.45 2.22 o 0 7 1 9.81 10.12 0.39 o 1 7 1 0.79 2.91 0.26 o 2 7 1 795.35 787.34 6.55 o 3 7 1 14.14 13.67 0.34 o 4 7 1 0.34 1.29 0.23 o 5 7 1 0.02 0.00 0.31 o 6 7 1 180.06 181.76 2.31 o 7 7 1 205.46 206.44 2.18 o 8 7 1 21.45 20.98 0.62 o -8 8 1 163.56 152.35 1.86 o -7 8 1 0.12 0.68 0.27 o -6 8 1 58.91 59.76 1.08 o -5 8 1 58.47 57.71 1.11 o -4 8 1 4.18 4.58 0.39 o -3 8 1 29.24 30.19 0.49 o -2 8 1 0.96 0.53 0.17 o -1 8 1 131.97 131.16 0.91 o 0 8 1 43.47 44.86 0.55 o 1 8 1 77.06 73.56 0.66 o 2 8 1 81.16 74.11 0.66 o 3 8 1 3.91 3.26 0.21 o 4 8 1 205.68 206.30 1.58 o 5 8 1 12.00 11.67 0.45 o 6 8 1 105.23 107.65 1.58 o 7 8 1 60.30 53.66 0.83 o 8 8 1 56.61 50.56 0.93 o -7 9 1 0.94 0.36 0.22 o -6 9 1 30.19 29.02 0.77 o -5 9 1 23.21 23.61 0.66 o -4 9 1 321.37 333.11 2.70 o -3 9 1 0.79 0.54 0.16 o -2 9 1 261.46 257.02 1.48 o -1 9 1 46.38 48.95 0.57 o 0 9 1 2.58 2.14 0.19 o 1 9 1 400.67 422.82 2.18 o 2 9 1 138.93 144.25 0.98 o 3 9 1 662.94 649.25 3.25 o 4 9 1 3.37 3.65 0.24 o 5 9 1 251.92 245.49 3.10 o 6 9 1 20.62 19.02 0.54 o 7 9 1 13.68 9.37 0.46 o -6 10 1 180.20 178.39 2.82 o -5 10 1 33.85 35.83 0.60 o -4 10 1 74.59 76.65 1.19 o -3 10 1 84.46 79.83 0.66 o -2 10 1 88.71 85.47 0.68 o -1 10 1 32.67 34.37 0.46 o 0 10 1 38.12 40.21 0.50 o 1 10 1 6.82 6.35 0.22 o 2 10 1 2.90 5.69 0.21 o 3 10 1 53.08 48.15 0.50 o 4 10 1 13.77 15.48 0.36 o 5 10 1 40.69 41.66 0.65 o 6 10 1 19.44 16.10 0.61 o -4 11 1 151.32 138.32 1.56 o -3 11 1 162.42 161.53 1.09 o -2 11 1 2.92 2.57 0.14 o -1 11 1 118.52 115.95 0.78 o 0 11 1 14.34 20.62 0.31 o 1 11 1 3.28 4.42 0.16 o 2 11 1 9.39 10.71 0.23 o 3 11 1 6.47 6.13 0.18 o 4 11 1 0.28 -0.01 0.18 o 0 12 1 10.32 14.26 0.25 o -11 0 2 41.21 40.17 0.88 o -10 0 2 299.61 307.42 2.33 o -9 0 2 291.96 305.69 2.33 o -8 0 2 102.29 101.64 1.36 o -7 0 2 109.70 111.57 1.49 o -6 0 2 64.93 77.07 1.14 o -5 0 2 7.72 18.33 0.63 o -4 0 2 93.29 107.17 0.98 o -3 0 2 29.32 31.49 0.38 o -2 0 2 291.80 267.70 1.97 o 0 0 2 3996.77 3582.04 60.78 o 1 0 2 5800.12 5232.43 57.47 o 2 0 2 33.54 23.55 0.49 o 3 0 2 207.21 212.96 1.53 o 4 0 2 3289.96 3502.34 23.74 o 5 0 2 74.13 59.13 0.86 o 6 0 2 3.96 4.49 0.35 o 7 0 2 4.13 5.63 0.35 o 8 0 2 1820.90 1887.56 10.90 o 9 0 2 62.64 58.99 0.91 o 10 0 2 2.43 2.76 0.27 o -11 1 2 85.67 94.97 1.28 o -10 1 2 36.45 39.23 0.52 o -9 1 2 32.34 34.75 0.52 o -8 1 2 194.25 193.74 1.17 o -7 1 2 812.64 782.95 3.88 o -6 1 2 9.74 9.43 0.31 o -5 1 2 55.25 55.01 0.53 o -4 1 2 205.00 231.14 1.61 o -3 1 2 408.84 426.78 2.01 o -2 1 2 5045.42 4835.10 21.68 o -1 1 2 312.82 270.64 1.34 o 0 1 2 769.13 707.14 3.25 o 1 1 2 4999.17 4847.81 28.15 o 2 1 2 483.59 474.57 2.20 o 3 1 2 4.69 7.56 0.14 o 4 1 2 164.99 176.53 1.05 o 5 1 2 43.28 37.77 0.49 o 6 1 2 75.29 75.93 0.80 o 7 1 2 601.01 600.09 2.88 o 8 1 2 682.23 709.96 3.33 o 9 1 2 23.31 23.98 0.45 o 10 1 2 3.31 3.45 0.22 o -11 2 2 54.58 55.02 2.08 o -10 2 2 47.22 49.84 0.64 o -9 2 2 62.63 63.93 0.75 o -8 2 2 53.28 55.63 0.70 o -7 2 2 64.51 64.29 0.75 o -6 2 2 29.02 24.77 0.51 o -5 2 2 9.83 11.36 0.28 o -4 2 2 525.90 591.68 3.03 o -3 2 2 1501.14 1503.93 6.53 o -2 2 2 756.35 758.36 3.47 o -1 2 2 417.03 412.98 1.89 o 0 2 2 6590.38 6659.07 73.38 o 1 2 2 1846.69 1820.11 8.21 o 2 2 2 1563.29 1594.66 7.07 o 3 2 2 404.67 404.96 1.93 o 4 2 2 203.35 203.43 1.18 o 5 2 2 372.88 378.36 2.37 o 6 2 2 293.17 271.72 2.06 o 7 2 2 205.61 208.94 1.34 o 8 2 2 54.90 61.40 0.75 o 9 2 2 382.06 420.04 2.31 o 10 2 2 34.08 32.32 0.48 o -10 3 2 30.00 30.61 0.54 o -9 3 2 44.90 42.83 0.64 o -8 3 2 189.93 192.84 1.37 o -7 3 2 36.73 40.34 0.61 o -6 3 2 52.27 49.72 0.81 o -5 3 2 462.25 426.90 2.81 o -4 3 2 1011.39 1061.91 5.67 o -3 3 2 12.89 17.28 0.24 o -2 3 2 1666.11 1690.65 7.44 o -1 3 2 3497.26 3765.92 15.50 o 0 3 2 3404.36 3510.46 16.12 o 1 3 2 610.49 610.72 2.88 o 2 3 2 21.69 29.81 0.28 o 3 3 2 29.32 40.34 0.38 o 4 3 2 78.53 59.08 0.55 o 5 3 2 123.65 110.26 1.05 o 6 3 2 224.72 204.21 1.87 o 7 3 2 6.32 6.25 0.30 o 8 3 2 149.83 153.85 1.19 o 9 3 2 48.65 50.64 0.66 o 10 3 2 45.87 44.82 0.83 o -10 4 2 24.22 19.37 0.38 o -9 4 2 0.31 -0.02 0.21 o -8 4 2 153.66 161.13 1.24 o -7 4 2 47.33 43.93 0.66 o -6 4 2 408.23 396.36 2.87 o -5 4 2 7.82 13.29 0.42 o -4 4 2 49.10 51.51 0.57 o -3 4 2 941.24 1057.66 5.51 o -2 4 2 48.47 40.88 0.34 o -1 4 2 114.11 145.16 0.89 o 0 4 2 78.24 101.00 0.71 o 1 4 2 307.35 352.76 1.89 o 2 4 2 2.12 5.60 0.18 o 3 4 2 174.78 202.41 1.31 o 4 4 2 830.20 847.13 5.21 o 5 4 2 34.06 39.80 0.68 o 6 4 2 113.82 107.88 0.93 o 7 4 2 95.33 101.24 0.93 o 8 4 2 323.91 334.31 2.08 o 9 4 2 1.29 1.70 0.22 o 10 4 2 4.28 3.35 0.21 o -10 5 2 26.47 28.80 0.55 o -9 5 2 52.42 53.36 0.66 o -8 5 2 10.84 9.47 0.34 o -7 5 2 92.79 86.67 0.90 o -6 5 2 68.50 73.81 0.93 o -5 5 2 0.94 0.59 0.32 o -4 5 2 177.80 171.70 1.52 o -3 5 2 1292.61 1335.54 7.06 o -2 5 2 1020.87 1116.69 6.29 o -1 5 2 601.91 640.84 3.75 o 0 5 2 1042.79 1199.53 6.59 o 1 5 2 104.53 123.60 0.99 o 2 5 2 537.64 580.67 3.46 o 3 5 2 12.70 23.59 0.43 o 4 5 2 222.02 190.99 1.68 o 5 5 2 743.52 663.87 5.50 o 6 5 2 140.14 142.61 1.12 o 7 5 2 19.11 17.99 0.44 o 8 5 2 99.60 102.22 0.93 o 9 5 2 3.62 3.90 0.24 o -9 6 2 1222.58 1253.99 8.32 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