#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:07:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181143 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/22/2222293.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_2222293_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Tokar\N-(2,6-Dimethylphenyl)-4-methylbenzamide ; _journal_coeditor_code DN2462 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1612 _journal_volume 65 _journal_year 2009 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.6224 _cell_length_b 16.6224 _cell_length_c 19.9508 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8165 _cod_data_source_file dn2462Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B38 in I41/a ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 340.14 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 -2 4 0 104045.93 97711.07 868.49 o 0 4 0 2567.22 2266.91 61.27 o 2 4 0 36565.37 36498.81 625.64 o 4 4 0 17870.06 17732.41 152.03 o -4 6 0 60955.51 59920.11 371.66 o -2 6 0 9427.66 8818.79 124.26 o 0 6 0 9845.91 10192.01 153.41 o 2 6 0 10374.20 9275.98 122.44 o 4 6 0 883.91 791.91 40.80 o 6 6 0 23720.06 24786.03 192.05 o -6 8 0 41.83 41.95 37.75 o -4 8 0 23264.33 22354.00 187.90 o -2 8 0 15225.28 18190.69 338.97 o 0 8 0 27445.42 29489.15 244.76 o 2 8 0 307.58 321.84 35.06 o 4 8 0 307.70 229.55 35.31 o 6 8 0 16.78 -6.16 36.66 o 8 8 0 858.22 854.09 52.23 o -8 10 0 0.00 37.01 54.66 o -6 10 0 70.43 36.46 40.13 o -4 10 0 0.69 -4.92 12.76 o -2 10 0 3337.49 3127.46 66.59 o 0 10 0 1331.94 1479.73 49.80 o 2 10 0 3732.24 3907.29 65.01 o 4 10 0 4437.78 4500.43 61.19 o 6 10 0 43.28 15.08 37.70 o 8 10 0 1460.32 1534.07 61.60 o 10 10 0 223.55 214.17 20.35 o -10 12 0 198.26 121.01 73.30 o -8 12 0 362.80 307.45 70.33 o -6 12 0 1599.86 1388.85 79.10 o -4 12 0 91.51 125.97 19.20 o -2 12 0 50.89 40.86 13.84 o 0 12 0 234.43 145.37 42.02 o 2 12 0 3987.67 3873.93 71.46 o 4 12 0 733.09 734.31 45.21 o 6 12 0 979.37 944.81 61.36 o 8 12 0 46.39 44.67 24.13 o 10 12 0 393.77 368.22 33.86 o 12 12 0 180.32 159.79 79.01 o -12 14 0 8.70 -42.94 82.46 o -10 14 0 4.73 35.78 72.11 o -8 14 0 1118.81 1102.26 87.67 o -6 14 0 1078.36 705.27 73.11 o -4 14 0 16.13 -4.46 22.81 o -2 14 0 23.17 14.31 39.70 o 0 14 0 1807.70 1686.64 64.40 o 2 14 0 499.61 553.44 55.28 o 4 14 0 24.88 45.53 62.93 o 6 14 0 6.44 -18.08 106.49 o 8 14 0 348.17 435.06 60.71 o 10 14 0 56.40 82.66 78.64 o 12 14 0 1.26 53.54 80.57 o 14 14 0 14.09 56.16 87.14 o -12 16 0 9.49 -23.28 83.87 o -10 16 0 1.04 38.80 81.90 o -8 16 0 58.11 23.62 76.47 o -6 16 0 282.39 159.86 61.22 o -4 16 0 771.98 657.43 44.33 o -2 16 0 333.04 309.30 85.68 o 0 16 0 14.73 71.72 106.80 o 2 16 0 64.17 158.24 112.43 o 4 16 0 1.91 6.72 89.23 o 6 16 0 56.25 109.45 120.16 o 8 16 0 44.46 61.04 105.14 o 10 16 0 14.59 47.77 83.17 o 12 16 0 8.93 -2.41 89.00 o -8 18 0 49.69 57.19 66.95 o -6 18 0 25.16 16.13 79.03 o -4 18 0 10.30 -26.55 69.11 o -2 18 0 5.50 -19.02 81.80 o 0 18 0 12.63 -39.58 121.14 o 2 18 0 46.05 154.22 124.53 o 4 18 0 1.64 -82.81 124.91 o 6 18 0 0.48 42.58 125.57 o 8 18 0 4.34 48.18 111.70 o -2 20 0 1.28 6.12 78.63 o 0 20 0 2.82 -8.76 95.60 o 2 20 0 26.17 58.12 133.63 o -2 3 1 501.30 471.17 24.50 o 0 3 1 2328.08 2261.28 30.62 o 2 3 1 5545.29 5419.21 50.14 o -3 4 1 12455.45 11069.88 41.51 o -1 4 1 77001.88 71255.20 578.91 o 1 4 1 10948.55 10649.09 50.49 o 3 4 1 45.83 26.98 28.18 o -4 5 1 26.07 3.46 15.10 o -2 5 1 2.54 9.98 18.39 o 0 5 1 10041.88 9217.79 153.57 o 2 5 1 2846.64 2714.30 39.10 o 4 5 1 9138.37 9216.35 61.71 o -5 6 1 2041.17 2062.28 27.46 o -3 6 1 15221.70 14950.76 73.06 o -1 6 1 26865.16 24808.67 178.96 o 1 6 1 392.70 411.83 18.25 o 3 6 1 1367.97 1276.59 30.09 o 5 6 1 7187.45 7647.68 42.57 o -6 7 1 83.20 135.14 16.10 o -4 7 1 2.39 9.31 25.10 o -2 7 1 4360.87 4946.69 59.28 o 0 7 1 2985.36 3250.31 38.44 o 2 7 1 46.78 3.41 23.67 o 4 7 1 1491.68 1650.09 32.15 o 6 7 1 2773.14 2942.68 30.19 o -7 8 1 837.06 855.12 20.74 o -5 8 1 563.45 581.92 29.73 o -3 8 1 14208.60 12482.81 50.58 o -1 8 1 217.47 267.71 30.57 o 1 8 1 3283.01 3386.76 42.23 o 3 8 1 615.99 607.23 27.14 o 5 8 1 944.73 1106.47 31.50 o 7 8 1 285.85 281.72 16.26 o -8 9 1 363.96 370.07 33.73 o -6 9 1 404.29 372.59 31.56 o -4 9 1 832.64 956.00 22.47 o -2 9 1 542.63 524.55 20.45 o 0 9 1 1410.03 1329.65 32.41 o 2 9 1 5081.25 4893.28 35.51 o 4 9 1 426.62 440.59 27.45 o 6 9 1 361.62 315.60 25.10 o 8 9 1 27.20 9.71 21.34 o -9 10 1 9.62 12.72 42.19 o -7 10 1 165.22 168.19 33.55 o -5 10 1 2797.03 2399.88 44.19 o -3 10 1 2584.33 2415.88 31.08 o -1 10 1 964.57 1017.92 33.45 o 1 10 1 34.45 19.35 26.57 o 3 10 1 422.44 471.89 25.67 o 5 10 1 3168.56 3171.50 38.80 o 7 10 1 17.54 19.10 18.62 o 9 10 1 1739.36 1733.98 36.89 o -10 11 1 313.82 307.95 46.28 o -8 11 1 26.06 4.87 43.05 o -6 11 1 1029.45 1095.79 40.05 o -4 11 1 183.48 150.52 11.81 o -2 11 1 396.05 305.68 15.10 o 0 11 1 78.05 55.96 25.52 o 2 11 1 429.82 372.00 29.89 o 4 11 1 9.53 7.93 26.94 o 6 11 1 3308.57 3268.68 43.48 o 8 11 1 10.59 7.33 9.90 o 10 11 1 49.28 31.82 18.17 o -11 12 1 0.10 24.45 51.57 o -9 12 1 20.46 -6.94 44.53 o -7 12 1 457.26 435.93 47.97 o -5 12 1 4406.27 3980.06 65.97 o -3 12 1 53.29 31.60 14.52 o -1 12 1 161.73 139.60 29.83 o 1 12 1 1.62 5.51 28.44 o 3 12 1 144.75 131.99 16.95 o 5 12 1 494.83 424.03 37.29 o 7 12 1 212.06 179.99 37.15 o 9 12 1 585.25 512.07 49.09 o 11 12 1 75.22 70.99 18.09 o -12 13 1 75.56 78.77 56.71 o -10 13 1 255.07 271.81 54.56 o -8 13 1 1.69 25.06 45.92 o -6 13 1 87.18 131.78 47.69 o -4 13 1 101.76 101.01 13.08 o -2 13 1 143.54 146.02 13.58 o 0 13 1 1017.21 1062.25 38.74 o 2 13 1 2923.64 3083.17 49.08 o 4 13 1 356.07 314.44 22.67 o 6 13 1 0.01 12.54 41.79 o 8 13 1 21.19 27.06 27.41 o 10 13 1 504.57 435.41 36.61 o 12 13 1 65.07 41.68 56.02 o -13 14 1 0.35 4.77 57.53 o -11 14 1 31.71 42.57 56.21 o -9 14 1 22.15 18.64 50.15 o -7 14 1 732.81 610.48 56.98 o -5 14 1 206.79 181.03 26.05 o -3 14 1 27.07 3.67 26.09 o -1 14 1 0.13 10.90 21.41 o 1 14 1 10.04 6.67 36.18 o 3 14 1 62.79 37.84 39.47 o 5 14 1 32.63 46.46 15.45 o 7 14 1 76.30 49.56 56.96 o 9 14 1 35.60 48.47 12.73 o 11 14 1 147.91 177.24 53.45 o 13 14 1 2.44 14.81 56.04 o -12 15 1 5.11 -5.37 57.61 o -10 15 1 42.45 69.88 49.72 o -8 15 1 1.42 3.43 48.07 o -6 15 1 32.34 26.54 28.66 o -4 15 1 9.35 -0.47 16.69 o -2 15 1 498.28 374.00 46.50 o 0 15 1 407.83 454.88 53.04 o 2 15 1 14.84 41.55 50.56 o 4 15 1 1.06 -26.09 63.57 o 6 15 1 0.23 6.71 31.30 o 8 15 1 62.91 189.74 70.81 o 10 15 1 15.58 19.95 54.68 o 12 15 1 2.74 2.18 63.68 o -11 16 1 12.18 13.63 58.35 o -9 16 1 12.18 46.15 55.94 o -7 16 1 424.70 353.78 50.28 o -5 16 1 2.05 -18.50 41.80 o -3 16 1 39.94 37.92 31.04 o -1 16 1 13.44 10.30 23.21 o 1 16 1 938.40 973.37 87.39 o 3 16 1 227.49 253.60 78.92 o 5 16 1 19.80 30.02 66.01 o 7 16 1 21.00 37.22 82.41 o 9 16 1 0.09 -14.17 71.25 o 11 16 1 46.12 52.56 57.88 o -10 17 1 4.29 10.40 63.03 o -8 17 1 17.03 43.81 47.15 o -6 17 1 9.83 42.57 45.11 o -4 17 1 13.23 1.21 53.30 o -2 17 1 13.75 -1.96 52.71 o 0 17 1 74.09 71.29 65.46 o 2 17 1 213.89 225.59 69.92 o 4 17 1 32.14 33.27 80.65 o 6 17 1 0.09 -51.85 88.13 o 8 17 1 2.25 9.83 73.55 o 10 17 1 0.00 46.68 98.47 o -9 18 1 33.11 40.45 54.13 o -7 18 1 13.19 15.14 48.38 o -5 18 1 1.09 -14.99 52.53 o -3 18 1 2.39 -11.10 55.73 o -1 18 1 24.80 28.87 51.26 o 1 18 1 74.71 87.89 67.94 o 3 18 1 29.47 43.84 68.73 o 5 18 1 0.08 35.40 73.51 o 7 18 1 24.08 56.44 85.07 o 9 18 1 104.62 222.94 80.19 o -6 19 1 3.63 31.60 60.55 o -4 19 1 3.90 51.32 60.56 o -2 19 1 31.25 39.54 56.77 o 0 19 1 0.00 32.93 68.46 o 2 19 1 11.69 17.61 74.99 o 4 19 1 36.67 100.61 86.21 o 6 19 1 54.22 102.50 98.73 o -3 20 1 30.45 19.96 61.30 o -1 20 1 6.55 9.19 62.18 o 1 20 1 0.10 15.73 71.51 o 3 20 1 9.16 49.30 84.08 o 0 2 2 66181.37 62406.19 885.59 o 2 2 2 62729.97 59423.11 352.61 o -1 3 2 13379.68 12539.84 46.87 o 1 3 2 5248.79 4835.11 30.80 o 3 3 2 1973.05 1856.93 30.07 o -2 4 2 58993.60 56536.86 275.92 o 0 4 2 17208.95 16120.61 42.64 o 2 4 2 332.93 344.80 22.39 o 4 4 2 696.50 743.38 14.88 o -3 5 2 7021.51 6926.70 41.72 o -1 5 2 2969.79 2763.58 23.46 o 1 5 2 1905.33 1798.61 23.20 o 3 5 2 965.39 988.24 26.37 o 5 5 2 927.22 914.24 21.21 o -2 6 2 7867.54 7992.64 43.43 o 0 6 2 922.30 1057.94 29.75 o 2 6 2 1193.77 1194.90 27.31 o 4 6 2 4122.83 4237.36 42.65 o 6 6 2 5764.54 6099.69 35.37 o -5 7 2 169.69 183.71 28.69 o -1 7 2 4.50 3.42 15.28 o 1 7 2 113.38 87.87 18.90 o 3 7 2 8.99 -1.69 22.07 o 5 7 2 2178.02 2208.79 39.05 o 7 7 2 68.66 50.39 14.77 o -6 8 2 1986.81 1959.84 39.18 o -4 8 2 721.76 545.82 22.43 o -2 8 2 23273.69 25413.28 177.02 o 0 8 2 137.73 158.46 24.39 o 2 8 2 81.75 86.70 20.87 o 4 8 2 3810.30 4028.73 40.09 o 6 8 2 1188.98 1340.22 27.34 o 8 8 2 85.98 89.30 20.22 o -7 9 2 164.72 119.65 28.65 o -5 9 2 521.84 531.33 32.50 o -3 9 2 82.87 57.58 20.78 o -1 9 2 458.03 496.13 20.82 o 1 9 2 34.47 21.15 27.03 o 3 9 2 1558.80 1567.36 34.13 o 5 9 2 161.22 153.74 26.52 o 7 9 2 100.12 75.94 12.60 o 9 9 2 108.53 89.78 22.60 o -8 10 2 0.02 -14.34 37.23 o -6 10 2 14.54 33.10 31.47 o -4 10 2 48.60 49.99 18.79 o -2 10 2 51.04 64.92 19.84 o 0 10 2 4.44 5.57 26.34 o 2 10 2 1953.92 2023.63 39.01 o 4 10 2 858.01 848.23 30.27 o 6 10 2 539.75 467.66 27.03 o 8 10 2 1752.96 1854.08 30.55 o 10 10 2 13.72 12.77 39.05 o -9 11 2 13.73 -0.90 38.61 o -7 11 2 165.77 135.91 42.38 o -5 11 2 708.77 655.84 22.81 o -3 11 2 2.45 -2.34 17.54 o -1 11 2 19.24 5.76 20.25 o 1 11 2 71.39 48.26 27.15 o 3 11 2 154.57 138.67 21.42 o 5 11 2 216.23 243.47 29.27 o 7 11 2 307.64 316.10 25.28 o 9 11 2 473.52 405.36 17.73 o 11 11 2 84.60 63.34 50.97 o -10 12 2 287.59 216.55 49.42 o -8 12 2 143.15 200.60 48.18 o -6 12 2 0.33 9.28 44.37 o -4 12 2 61.39 42.97 12.80 o -2 12 2 259.97 216.07 30.35 o 0 12 2 0.10 -3.29 29.00 o 2 12 2 23.93 49.38 30.31 o 4 12 2 19.16 8.63 23.54 o 6 12 2 380.23 400.01 41.06 o 8 12 2 84.44 79.53 17.41 o 10 12 2 131.54 122.91 32.52 o 12 12 2 1.88 23.13 52.10 o -11 13 2 27.37 27.28 50.61 o -9 13 2 8.38 -1.76 45.89 o -7 13 2 3.38 18.77 48.40 o -5 13 2 799.31 777.52 21.85 o -3 13 2 0.16 10.83 26.40 o -1 13 2 12.62 23.28 20.97 o 1 13 2 0.06 9.88 31.39 o 3 13 2 1.56 30.59 32.22 o 5 13 2 58.20 46.68 30.69 o 7 13 2 21.69 27.40 48.18 o 9 13 2 366.15 359.90 36.66 o 11 13 2 64.74 64.42 54.79 o 13 13 2 6.46 34.53 55.60 o -12 14 2 14.94 -5.55 55.26 o -10 14 2 21.72 6.33 50.56 o -8 14 2 143.94 73.68 49.19 o -6 14 2 1473.84 1418.68 52.95 o -4 14 2 1.70 5.42 13.60 o -2 14 2 382.69 390.90 35.79 o 0 14 2 738.66 795.49 42.99 o 2 14 2 1305.58 1370.33 54.62 o 4 14 2 194.09 172.00 41.49 o 6 14 2 57.91 69.12 63.17 o 8 14 2 0.65 6.55 35.53 o 10 14 2 41.87 64.75 54.05 o 12 14 2 15.52 37.10 52.66 o 14 14 2 108.59 116.74 63.06 o -13 15 2 10.15 3.44 57.10 o -11 15 2 3.24 27.20 55.65 o -9 15 2 2.63 26.94 57.06 o -7 15 2 68.53 65.54 44.00 o -5 15 2 258.87 210.34 16.80 o -3 15 2 3.38 -27.35 27.35 o -1 15 2 0.05 11.12 23.42 o 1 15 2 201.14 185.24 46.05 o 3 15 2 576.83 538.61 54.36 o 5 15 2 13.56 13.64 26.35 o 7 15 2 5.28 -13.43 65.08 o 9 15 2 25.67 50.42 52.76 o 11 15 2 2.96 75.28 56.50 o 13 15 2 1.40 60.61 65.03 o -12 16 2 6.00 -7.86 65.50 o -10 16 2 31.68 25.44 59.15 o -8 16 2 13.11 52.32 49.59 o -6 16 2 35.15 22.63 41.97 o -4 16 2 160.82 115.63 17.48 o -2 16 2 25.05 32.46 35.76 o 0 16 2 11.74 19.09 30.78 o 2 16 2 8.98 18.81 71.07 o 4 16 2 123.34 167.13 78.20 o 6 16 2 72.77 107.08 73.20 o 8 16 2 5.27 17.42 62.99 o 10 16 2 0.02 8.64 61.63 o 12 16 2 60.93 90.16 65.37 o -11 17 2 2.77 -15.18 67.96 o -9 17 2 1.67 11.18 52.48 o -7 17 2 14.72 18.55 46.30 o -5 17 2 27.32 9.88 53.01 o -3 17 2 8.77 1.16 35.48 o -1 17 2 0.10 28.24 57.05 o 1 17 2 5.69 -3.89 80.27 o 3 17 2 17.76 60.74 73.38 o 5 17 2 33.49 46.45 67.86 o 7 17 2 0.04 -42.35 75.87 o 9 17 2 7.71 35.26 76.55 o 11 17 2 10.31 0.01 76.98 o -8 18 2 2.32 18.56 46.38 o -6 18 2 87.71 71.36 59.98 o -4 18 2 3.85 36.11 55.05 o -2 18 2 27.83 10.89 55.62 o 0 18 2 110.76 178.25 67.61 o 2 18 2 27.33 55.91 83.71 o 4 18 2 20.69 -25.88 85.99 o 6 18 2 12.36 37.95 91.11 o 8 18 2 0.04 18.15 69.34 o -7 19 2 0.01 8.21 62.25 o -5 19 2 10.55 72.64 64.67 o -3 19 2 0.35 -10.03 61.08 o -1 19 2 9.93 12.47 57.18 o 1 19 2 6.50 5.48 66.55 o 3 19 2 4.05 9.88 88.36 o 5 19 2 26.95 41.31 85.43 o 7 19 2 30.44 25.09 95.28 o -2 20 2 0.08 61.31 59.97 o 0 20 2 28.77 -4.60 67.82 o 2 20 2 0.33 -35.91 71.74 o 0 1 3 396.58 368.22 40.63 o -1 2 3 4992.58 5014.62 34.05 o 1 2 3 15207.03 14892.41 73.47 o -2 3 3 475.40 407.05 13.41 o 0 3 3 11156.38 10880.29 48.77 o 2 3 3 84.15 75.28 16.97 o -3 4 3 28.60 20.89 12.75 o -1 4 3 25010.49 24741.87 87.14 o 1 4 3 289.46 308.54 16.08 o 3 4 3 132.19 151.63 16.64 o -4 5 3 1.55 -13.71 20.43 o -2 5 3 1316.91 1294.71 18.06 o 0 5 3 1511.90 1735.52 19.61 o 2 5 3 0.99 -4.19 20.21 o 4 5 3 2023.44 1925.64 22.70 o -5 6 3 769.74 794.69 24.81 o -3 6 3 383.23 438.30 13.57 o -1 6 3 1286.67 1290.36 18.88 o 1 6 3 685.31 623.40 16.21 o 3 6 3 53.54 59.11 22.22 o 5 6 3 629.00 668.05 18.36 o -6 7 3 495.78 583.99 24.06 o -4 7 3 2367.76 2279.64 29.87 o -2 7 3 298.61 348.10 18.83 o 0 7 3 4415.83 4525.55 45.76 o 2 7 3 3144.41 3310.05 32.78 o 4 7 3 45.25 59.32 23.88 o 6 7 3 2618.09 2409.86 23.78 o -7 8 3 229.05 252.29 26.50 o -5 8 3 159.12 202.18 17.66 o -3 8 3 10730.36 10877.13 60.45 o -1 8 3 141.06 158.60 18.05 o 1 8 3 6.47 26.99 19.89 o 3 8 3 1607.55 1825.23 35.84 o 5 8 3 341.00 318.52 28.81 o 7 8 3 349.32 332.69 18.37 o -8 9 3 376.16 355.76 31.30 o -6 9 3 307.72 246.69 29.44 o -4 9 3 1204.87 1347.63 29.01 o -2 9 3 2145.15 2136.51 27.92 o 0 9 3 2627.56 2650.26 39.78 o 2 9 3 5690.51 6256.12 43.39 o 4 9 3 133.78 90.99 26.84 o 6 9 3 113.45 98.17 17.75 o 8 9 3 281.23 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