#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/86/2228669.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_2228669_Fobs loop_ _publ_author_name 'Landman, Maril\'e' 'van der Westhuizen, Belinda' 'Bezuidenhout, Daniela I.' 'Liles, David C.' _publ_section_title ; N-(2,4,6-Trimethylphenyl)formamide ; _journal_coeditor_code BT5433 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o120 _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 119.361 _cell_angle_gamma 90.000 _cell_length_a 8.0659 _cell_length_b 15.9004 _cell_length_c 8.4290 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7985 _[local]_cod_data_source_file bt5433Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BvdW17_P21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 93.36 _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 0 631.30 635.44 26.33 o 2 0 0 1034.53 933.68 27.30 o 3 0 0 1210.77 1197.88 28.16 o 4 0 0 1609.33 1658.08 48.28 o 5 0 0 124.28 114.00 4.83 o 6 0 0 16.27 14.37 0.55 o 7 0 0 10.88 9.77 0.45 o 8 0 0 0.14 0.06 0.23 o 1 1 0 5910.98 5078.18 104.59 o 2 1 0 1957.07 1877.02 34.36 o 3 1 0 914.91 889.81 16.28 o 4 1 0 9.47 13.94 0.28 o 5 1 0 19.05 18.56 0.46 o 6 1 0 2.95 2.97 0.21 o 7 1 0 3.57 3.32 0.19 o 8 1 0 0.00 0.19 0.17 o 0 2 0 207.55 197.56 8.19 o 1 2 0 102.86 100.51 2.07 o 2 2 0 358.18 360.73 6.04 o 3 2 0 696.78 653.02 10.92 o 4 2 0 79.44 72.03 1.24 o 5 2 0 0.22 0.50 0.12 o 6 2 0 3.62 3.78 0.21 o 7 2 0 11.00 10.03 0.32 o 8 2 0 8.43 7.38 0.34 o 1 3 0 146.36 142.31 3.42 o 2 3 0 878.80 841.52 15.39 o 3 3 0 23.72 19.04 0.62 o 4 3 0 21.80 22.51 0.60 o 5 3 0 48.62 39.25 0.88 o 6 3 0 6.94 8.06 0.31 o 7 3 0 13.61 12.70 0.54 o 8 3 0 0.53 0.96 0.23 o 0 4 0 206.07 195.47 5.56 o 1 4 0 426.47 452.86 10.78 o 2 4 0 26.92 28.46 0.77 o 3 4 0 64.04 59.95 2.31 o 4 4 0 1.32 3.93 0.18 o 5 4 0 22.01 23.16 0.65 o 6 4 0 198.28 186.12 5.55 o 7 4 0 7.84 8.25 0.41 o 8 4 0 6.11 5.67 0.30 o 1 5 0 222.09 258.12 5.22 o 2 5 0 126.70 158.28 3.29 o 3 5 0 269.95 267.24 5.54 o 4 5 0 4.89 5.15 0.21 o 5 5 0 70.61 63.99 1.71 o 6 5 0 79.69 73.87 2.05 o 7 5 0 20.21 20.95 0.78 o 8 5 0 7.96 9.03 0.47 o 0 6 0 27.06 26.20 0.87 o 1 6 0 147.39 146.83 2.68 o 2 6 0 526.04 578.74 11.93 o 3 6 0 165.47 159.83 3.85 o 4 6 0 14.68 17.22 0.49 o 5 6 0 175.61 154.72 3.77 o 6 6 0 7.98 8.43 0.33 o 7 6 0 1.51 1.31 0.28 o 8 6 0 0.18 -0.05 0.36 o 1 7 0 762.89 828.16 15.00 o 2 7 0 259.66 236.31 4.90 o 3 7 0 0.30 0.46 0.11 o 4 7 0 70.69 56.33 1.66 o 5 7 0 31.55 27.99 0.77 o 6 7 0 3.06 3.46 0.22 o 7 7 0 2.15 2.90 0.33 o 0 8 0 131.55 155.19 3.66 o 1 8 0 400.03 430.73 7.81 o 2 8 0 5.81 9.36 0.29 o 3 8 0 152.42 147.29 7.49 o 4 8 0 86.39 70.88 1.77 o 5 8 0 0.08 0.13 0.14 o 6 8 0 21.68 22.02 0.66 o 7 8 0 15.93 18.10 1.00 o 1 9 0 27.83 32.52 0.70 o 2 9 0 40.29 36.75 0.94 o 3 9 0 152.85 165.79 4.01 o 4 9 0 1.31 1.36 0.19 o 5 9 0 61.48 61.89 1.93 o 6 9 0 9.23 10.01 0.59 o 7 9 0 13.39 12.01 0.76 o 0 10 0 11.73 8.36 0.31 o 1 10 0 165.52 151.88 7.99 o 2 10 0 100.28 112.14 3.35 o 3 10 0 2.08 3.18 0.22 o 4 10 0 13.76 10.58 0.43 o 5 10 0 27.19 25.49 0.88 o 6 10 0 85.46 85.00 3.48 o 7 10 0 4.81 4.38 0.48 o 1 11 0 1.01 0.86 0.13 o 2 11 0 5.58 7.07 0.31 o 3 11 0 5.88 6.30 0.31 o 4 11 0 16.19 11.77 0.48 o 5 11 0 0.05 -0.08 0.42 o 6 11 0 53.20 57.12 1.84 o 0 12 0 181.40 154.18 6.47 o 1 12 0 39.42 39.68 1.00 o 2 12 0 31.57 29.43 0.97 o 3 12 0 36.36 31.32 1.04 o 4 12 0 0.44 0.59 0.29 o 5 12 0 1.12 2.18 0.28 o 6 12 0 17.49 18.00 0.71 o 7 12 0 18.16 22.33 1.23 o 1 13 0 147.70 132.43 3.96 o 2 13 0 2.17 3.19 0.23 o 3 13 0 21.55 19.44 0.70 o 4 13 0 0.76 0.54 0.21 o 5 13 0 0.56 0.79 0.24 o 6 13 0 1.07 1.54 0.30 o 0 14 0 354.35 332.61 13.83 o 1 14 0 35.76 39.80 1.28 o 2 14 0 5.56 4.37 0.49 o 3 14 0 0.87 0.74 0.21 o 4 14 0 11.77 10.31 0.46 o 5 14 0 0.01 -0.09 0.21 o 6 14 0 0.92 1.82 0.45 o 1 15 0 8.03 8.59 0.40 o 2 15 0 9.46 10.47 0.45 o 3 15 0 5.51 5.66 0.33 o 4 15 0 2.99 2.80 0.30 o 5 15 0 4.83 4.66 0.33 o 0 16 0 223.62 213.59 8.98 o 1 16 0 13.91 12.81 0.53 o 2 16 0 15.26 15.46 0.61 o 3 16 0 4.86 4.54 0.50 o 4 16 0 42.84 45.97 1.51 o 1 17 0 35.98 37.45 1.25 o 2 17 0 2.39 3.32 0.33 o 3 17 0 3.80 4.09 0.39 o 0 18 0 0.92 1.52 0.38 o 1 18 0 2.75 3.28 0.30 o 2 18 0 2.22 4.06 0.37 o -9 1 1 3.88 4.47 0.42 o -8 1 1 7.26 7.15 0.33 o -7 1 1 13.99 13.34 0.39 o -6 1 1 13.50 13.74 0.34 o -5 1 1 48.41 58.33 1.16 o -4 1 1 2.13 0.47 0.10 o -3 1 1 408.41 413.84 6.97 o -2 1 1 1557.51 1519.34 28.01 o -1 1 1 1971.58 1915.04 45.62 o 0 1 1 1256.45 1227.98 51.23 o 1 1 1 2325.59 2396.10 49.29 o 2 1 1 756.87 746.11 13.73 o 3 1 1 0.93 0.33 0.06 o 4 1 1 67.20 72.90 1.54 o 5 1 1 21.73 25.07 0.85 o 6 1 1 5.96 7.48 0.30 o 7 1 1 1.20 1.06 0.17 o -9 2 1 2.68 3.86 0.85 o -8 2 1 4.13 3.31 0.25 o -7 2 1 0.25 0.38 0.17 o -6 2 1 2.15 2.81 0.16 o -5 2 1 3.71 2.60 0.13 o -4 2 1 486.15 527.18 10.88 o -3 2 1 159.38 181.50 3.77 o -2 2 1 705.68 661.33 13.63 o -1 2 1 344.98 313.24 6.42 o 0 2 1 2022.50 1953.67 56.98 o 1 2 1 908.39 964.67 19.51 o 2 2 1 189.48 176.38 3.63 o 3 2 1 28.27 32.72 0.62 o 4 2 1 23.84 21.94 0.51 o 5 2 1 3.78 3.76 0.20 o 6 2 1 54.65 53.26 1.38 o 7 2 1 0.00 0.00 0.16 o -9 3 1 0.06 0.02 0.27 o -8 3 1 4.81 3.91 0.25 o -7 3 1 0.13 0.18 0.15 o -6 3 1 22.35 20.36 0.59 o -5 3 1 43.99 42.26 0.94 o -4 3 1 94.92 93.88 2.89 o -3 3 1 333.02 295.86 6.12 o -2 3 1 82.29 80.43 1.74 o -1 3 1 70.02 65.52 1.28 o 0 3 1 1093.09 1143.13 23.39 o 1 3 1 2808.25 2769.20 45.70 o 2 3 1 755.77 799.60 14.63 o 3 3 1 283.50 245.08 4.52 o 4 3 1 184.92 186.63 4.22 o 5 3 1 206.68 195.96 4.74 o 6 3 1 19.88 21.32 0.63 o 7 3 1 8.21 8.27 0.34 o -8 4 1 12.45 13.41 0.48 o -7 4 1 7.06 7.06 0.26 o -6 4 1 88.59 85.29 2.13 o -5 4 1 160.87 140.46 3.42 o -4 4 1 12.34 14.04 0.45 o -3 4 1 5.70 7.40 0.24 o -2 4 1 190.59 187.99 4.29 o -1 4 1 1623.28 1688.63 34.27 o 0 4 1 2778.77 2944.05 60.17 o 1 4 1 2686.21 2660.86 47.88 o 2 4 1 173.26 185.21 3.41 o 3 4 1 236.48 237.56 4.38 o 4 4 1 248.68 243.21 5.98 o 5 4 1 335.86 308.53 7.41 o 6 4 1 2.09 3.70 0.26 o 7 4 1 0.78 0.99 0.25 o -8 5 1 0.76 0.89 0.22 o -7 5 1 0.04 -0.08 0.15 o -6 5 1 58.87 57.41 1.47 o -5 5 1 390.64 373.15 8.93 o -4 5 1 37.13 32.36 0.75 o -3 5 1 98.30 120.53 2.61 o -2 5 1 188.80 196.53 4.34 o -1 5 1 445.68 432.97 8.80 o 0 5 1 206.51 184.59 5.02 o 1 5 1 6.22 3.53 0.10 o 2 5 1 607.05 701.54 14.33 o 3 5 1 149.27 156.55 3.24 o 4 5 1 0.35 0.70 0.12 o 5 5 1 1.53 2.54 0.23 o 6 5 1 64.56 62.34 1.96 o 7 5 1 1.62 0.91 0.27 o -8 6 1 6.49 6.40 0.55 o -7 6 1 3.33 3.30 0.59 o -6 6 1 116.36 104.06 2.58 o -5 6 1 178.15 165.82 4.03 o -4 6 1 3.50 3.37 0.14 o -3 6 1 16.17 23.85 0.54 o -2 6 1 392.36 408.68 8.44 o -1 6 1 182.99 181.06 3.69 o 0 6 1 143.69 152.65 4.00 o 2 6 1 356.38 416.29 8.52 o 3 6 1 9.08 12.89 0.33 o 4 6 1 1.35 2.01 0.16 o 5 6 1 14.32 12.96 0.42 o 6 6 1 39.47 37.96 1.26 o 7 6 1 2.17 4.22 0.39 o -8 7 1 0.39 1.53 0.42 o -7 7 1 7.91 7.61 0.40 o -6 7 1 1.49 2.86 0.31 o -5 7 1 33.44 35.09 0.93 o -4 7 1 57.91 54.64 1.37 o -3 7 1 53.23 61.57 1.37 o -2 7 1 46.54 63.75 1.36 o -1 7 1 238.93 239.10 4.88 o 0 7 1 118.52 106.27 2.53 o 1 7 1 16.02 19.95 0.44 o 2 7 1 9.60 12.29 0.31 o 3 7 1 30.03 23.03 0.54 o 4 7 1 10.21 11.06 0.43 o 5 7 1 19.42 19.39 0.58 o 6 7 1 0.11 0.33 0.22 o 7 7 1 2.87 3.62 0.37 o -7 8 1 0.32 0.52 0.25 o -6 8 1 354.15 343.60 18.73 o -5 8 1 48.57 50.77 1.60 o -4 8 1 29.95 30.25 0.99 o -3 8 1 0.15 0.30 0.11 o -2 8 1 1410.32 1692.94 36.19 o -1 8 1 6.74 11.52 0.32 o 0 8 1 106.59 82.98 1.73 o 1 8 1 125.85 130.53 2.67 o 2 8 1 69.10 61.40 1.53 o 3 8 1 6.63 8.31 0.28 o 4 8 1 30.53 28.50 0.78 o 5 8 1 5.59 6.08 0.26 o 6 8 1 19.60 19.09 0.73 o 7 8 1 0.84 1.62 0.29 o -7 9 1 25.01 26.44 1.07 o -6 9 1 37.67 39.13 2.09 o -5 9 1 168.97 145.77 4.37 o -4 9 1 44.07 44.71 1.41 o -3 9 1 371.13 375.22 11.00 o -2 9 1 27.87 24.07 0.78 o -1 9 1 74.47 79.00 1.82 o 0 9 1 79.96 81.20 1.69 o 1 9 1 32.60 37.98 0.82 o 2 9 1 285.23 266.88 6.40 o 3 9 1 1.96 3.00 0.17 o 4 9 1 3.93 6.13 0.28 o 5 9 1 1.46 1.84 0.21 o 6 9 1 14.97 16.76 0.81 o -8 10 1 0.17 -0.37 0.41 o -7 10 1 16.44 16.53 0.67 o -6 10 1 0.65 0.87 0.25 o -5 10 1 76.44 67.56 2.96 o -4 10 1 2.48 2.64 0.40 o -3 10 1 3.85 2.99 0.21 o -2 10 1 105.89 92.45 2.78 o -1 10 1 123.34 108.02 2.58 o 0 10 1 67.32 56.23 1.20 o 1 10 1 14.91 18.43 0.43 o 2 10 1 193.51 198.38 4.78 o 3 10 1 40.21 45.38 1.27 o 4 10 1 3.18 3.20 0.39 o 5 10 1 0.32 0.48 0.29 o 6 10 1 65.90 71.22 3.15 o -7 11 1 4.01 4.76 0.34 o -6 11 1 24.60 22.62 0.83 o -5 11 1 2.59 3.38 0.25 o -4 11 1 25.32 26.40 0.89 o -3 11 1 108.03 93.78 2.84 o -2 11 1 21.74 24.00 0.80 o -1 11 1 2.12 2.20 0.15 o 0 11 1 0.42 1.53 0.15 o 1 11 1 98.58 104.12 3.12 o 2 11 1 1.38 2.15 0.36 o 3 11 1 15.24 15.42 0.57 o 4 11 1 21.09 16.56 0.62 o 5 11 1 22.99 22.95 0.83 o 6 11 1 7.26 6.95 0.54 o -7 12 1 8.61 8.75 0.65 o -6 12 1 1.35 1.79 0.28 o -5 12 1 3.80 3.65 0.32 o -4 12 1 15.96 14.31 0.55 o -3 12 1 2.52 2.66 0.21 o -2 12 1 162.79 149.54 8.52 o -1 12 1 39.67 44.44 1.12 o 0 12 1 71.11 66.05 1.62 o 1 12 1 2.53 10.44 0.41 o 2 12 1 56.08 55.17 2.33 o 3 12 1 13.46 13.93 0.62 o 4 12 1 5.45 3.81 0.27 o 5 12 1 26.03 29.73 1.03 o 6 12 1 0.57 0.90 0.38 o -6 13 1 6.94 7.79 0.41 o -5 13 1 17.06 15.53 0.61 o -4 13 1 13.05 13.88 0.81 o -3 13 1 2.63 2.89 0.28 o -2 13 1 17.20 15.05 0.56 o -1 13 1 132.16 126.35 3.06 o 0 13 1 180.89 173.12 4.10 o 1 13 1 1.12 1.43 0.18 o 2 13 1 5.63 5.07 0.28 o 3 13 1 58.09 54.37 2.33 o 4 13 1 14.23 14.02 0.92 o 5 13 1 5.45 5.31 0.34 o -6 14 1 0.35 0.95 0.41 o -5 14 1 11.47 10.46 0.48 o -4 14 1 29.99 23.88 1.02 o -3 14 1 0.74 1.97 0.25 o -2 14 1 18.98 19.03 0.68 o -1 14 1 143.69 140.44 4.20 o 0 14 1 109.75 101.50 2.45 o 1 14 1 23.41 22.79 0.63 o 2 14 1 34.81 32.82 1.09 o 3 14 1 11.34 8.50 0.40 o 4 14 1 1.84 1.48 0.27 o 5 14 1 0.37 0.27 0.54 o -5 15 1 5.78 4.92 0.33 o -4 15 1 1.54 1.64 0.27 o -3 15 1 57.72 56.50 1.79 o -2 15 1 10.14 10.84 0.46 o -1 15 1 54.86 57.74 1.81 o 0 15 1 171.90 160.82 4.80 o 1 15 1 109.74 103.24 4.97 o 2 15 1 9.37 10.98 0.47 o 3 15 1 0.87 0.91 0.23 o 4 15 1 14.73 13.53 0.57 o 5 15 1 1.42 0.69 0.42 o -4 16 1 0.06 0.18 0.34 o -3 16 1 8.77 8.13 0.40 o -2 16 1 0.77 0.37 0.21 o -1 16 1 0.83 1.24 0.39 o 0 16 1 0.70 1.33 0.27 o 1 16 1 106.30 100.94 3.08 o 2 16 1 3.40 3.22 0.37 o 3 16 1 2.66 3.03 0.33 o 4 16 1 2.09 3.50 0.72 o -3 17 1 1.46 1.69 0.29 o -2 17 1 4.49 4.23 0.29 o -1 17 1 5.15 4.56 0.30 o 0 17 1 9.61 10.32 0.78 o 1 17 1 41.12 46.36 1.51 o 2 17 1 2.99 3.24 0.27 o 3 17 1 5.29 5.26 0.53 o -2 18 1 0.01 -0.18 0.20 o -1 18 1 4.11 3.94 0.29 o 0 18 1 12.50 11.01 0.49 o 1 18 1 1.06 1.66 0.29 o 2 18 1 2.87 3.61 0.48 o -9 0 2 0.14 0.34 0.38 o -8 0 2 45.85 41.61 1.98 o -7 0 2 11.77 10.70 0.47 o -6 0 2 20.17 15.89 0.60 o -5 0 2 3.14 7.55 0.36 o -4 0 2 718.31 839.58 24.47 o -3 0 2 1840.30 1944.84 56.70 o -2 0 2 118.72 112.25 3.30 o -1 0 2 3484.60 3695.62 85.95 o 0 0 2 741.30 821.49 18.95 o 1 0 2 257.65 270.67 11.18 o 2 0 2 117.04 93.88 2.78 o 3 0 2 0.84 0.74 0.20 o 4 0 2 13.46 15.18 0.77 o 5 0 2 30.74 31.63 1.48 o 6 0 2 13.15 14.30 0.81 o 7 0 2 5.95 5.55 0.43 o -9 1 2 5.10 4.69 0.35 o -8 1 2 1.05 2.25 0.31 o -7 1 2 50.43 45.94 1.05 o -6 1 2 40.85 46.48 0.93 o -5 1 2 144.01 130.49 2.45 o -4 1 2 909.42 1059.58 19.50 o -3 1 2 167.74 177.34 3.29 o -2 1 2 614.60 535.91 11.03 o -1 1 2 1203.65 1181.01 22.07 o 0 1 2 6567.34 6185.04 109.73 o 1 1 2 7.53 5.59 0.14 o 2 1 2 13.41 10.38 0.42 o 3 1 2 7.35 8.93 0.34 o 4 1 2 25.41 24.73 0.82 o 5 1 2 26.12 27.02 0.91 o 6 1 2 40.12 39.24 1.29 o 7 1 2 1.26 1.52 0.22 o -9 2 2 1.18 0.59 0.28 o -8 2 2 9.70 11.27 0.42 o -7 2 2 27.96 28.45 0.73 o -6 2 2 24.61 25.45 0.55 o -5 2 2 38.67 36.37 0.73 o -4 2 2 344.92 433.94 7.31 o -3 2 2 1992.81 1934.39 32.49 o -2 2 2 1.35 1.23 0.09 o -1 2 2 1625.16 1640.69 29.88 o 0 2 2 8716.93 7916.82 135.75 o 1 2 2 145.61 118.04 2.16 o 3 2 2 20.08 22.03 0.50 o 4 2 2 74.31 78.47 1.92 o 5 2 2 19.67 21.26 0.75 o 6 2 2 55.37 56.61 1.47 o 7 2 2 1.04 1.37 0.22 o -9 3 2 9.07 11.23 0.77 o -8 3 2 20.33 19.99 0.63 o -7 3 2 4.40 4.13 0.20 o -6 3 2 8.24 7.97 0.23 o -5 3 2 18.60 16.12 0.36 o -4 3 2 129.41 154.59 2.63 o -3 3 2 134.51 111.79 1.90 o -2 3 2 85.54 85.49 1.77 o -1 3 2 649.72 707.72 14.37 o 0 3 2 2282.88 2377.40 55.01 o 1 3 2 396.91 411.80 8.33 o 2 3 2 475.07 516.28 10.62 o 3 3 2 5.11 5.96 0.17 o 4 3 2 60.73 58.91 1.46 o 5 3 2 51.45 55.21 1.41 o 6 3 2 58.81 60.17 1.55 o 7 3 2 0.38 0.13 0.19 o -9 4 2 2.16 2.58 0.51 o -8 4 2 1.47 1.33 0.27 o -7 4 2 5.44 6.46 0.25 o -6 4 2 4.08 3.19 0.17 o -5 4 2 40.76 38.75 0.78 o -4 4 2 72.06 70.22 1.50 o -3 4 2 168.64 155.21 3.23 o -2 4 2 183.49 190.12 3.90 o -1 4 2 382.72 435.85 7.91 o 0 4 2 359.04 348.77 8.23 o 1 4 2 128.40 137.03 2.50 o 2 4 2 474.65 494.82 10.13 o 3 4 2 405.76 411.54 6.90 o 4 4 2 38.06 37.80 1.22 o 5 4 2 47.77 45.81 1.20 o 6 4 2 13.01 12.17 0.43 o 7 4 2 0.15 -0.17 0.17 o -8 5 2 2.48 4.29 0.37 o -7 5 2 6.47 5.84 0.33 o -6 5 2 0.82 0.73 0.14 o -5 5 2 45.88 45.25 1.23 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