#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:45:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181191 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/70/2227095.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_2227095_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Tokar\N-(2,3-dimethylphenyl)benzamide ; _journal_coeditor_code TK2683 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1897 _journal_volume 66 _journal_year 2010 _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 118.553 _cell_angle_gamma 90.000 _cell_length_a 13.0108 _cell_length_b 4.9970 _cell_length_c 22.6241 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8378 _cod_data_source_file tk2683Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B98 in P21c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.87 _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 2 0 0 9116.95 8449.28 59.97 o 3 0 0 4283.38 3991.97 54.85 o 4 0 0 284.26 283.70 2.89 o 5 0 0 2524.61 2643.75 8.80 o 6 0 0 341.75 468.75 5.86 o 7 0 0 37.85 36.88 1.46 o 8 0 0 301.44 286.89 4.54 o 9 0 0 2.93 3.22 1.12 o 10 0 0 37.38 23.85 3.60 o 11 0 0 3.46 1.52 3.76 o 12 0 0 0.08 -0.02 3.53 o 13 0 0 1.27 0.13 3.83 o 1 1 0 1186.30 1160.72 5.34 o 2 1 0 101.82 84.94 0.81 o 3 1 0 2392.23 2315.79 10.00 o 4 1 0 119.54 112.36 1.01 o 5 1 0 2238.77 2212.33 13.97 o 6 1 0 278.54 278.12 2.41 o 7 1 0 76.60 63.54 1.25 o 8 1 0 76.82 72.75 1.80 o 9 1 0 936.19 897.40 10.40 o 10 1 0 44.95 42.02 2.50 o 11 1 0 23.31 27.91 1.88 o 12 1 0 0.80 3.94 2.26 o 13 1 0 3.08 1.94 2.83 o 0 2 0 3970.18 4060.46 16.96 o 1 2 0 186.61 197.26 1.25 o 2 2 0 9.76 6.46 0.77 o 3 2 0 503.11 517.12 1.97 o 4 2 0 633.98 678.30 2.16 o 5 2 0 77.11 73.00 1.05 o 6 2 0 2.66 3.90 0.68 o 7 2 0 2.38 2.16 0.79 o 8 2 0 319.16 324.43 4.09 o 9 2 0 565.63 538.38 4.57 o 10 2 0 4.08 2.92 1.55 o 11 2 0 10.39 5.98 2.36 o 12 2 0 10.34 16.45 3.95 o 1 3 0 132.07 112.28 5.69 o 2 3 0 21.85 18.92 0.81 o 3 3 0 232.73 234.23 1.49 o 4 3 0 73.16 72.79 1.14 o 5 3 0 4.60 4.39 0.95 o 6 3 0 5.18 5.02 1.01 o 7 3 0 93.05 89.00 1.56 o 8 3 0 1.37 1.87 1.27 o 9 3 0 17.48 14.42 2.55 o 10 3 0 12.23 10.98 3.10 o 11 3 0 1.71 2.92 3.01 o 0 4 0 81.71 75.24 1.95 o 1 4 0 18.27 17.58 1.11 o 2 4 0 3.73 4.06 1.04 o 3 4 0 0.00 0.35 1.51 o 4 4 0 3.04 1.47 1.43 o 5 4 0 31.07 35.80 1.38 o 6 4 0 126.01 132.39 1.95 o 7 4 0 67.97 62.86 3.15 o 8 4 0 195.65 202.52 4.92 o 9 4 0 2.20 1.60 3.42 o 10 4 0 46.67 46.40 4.05 o 1 5 0 351.03 371.26 2.96 o 2 5 0 41.03 37.90 2.15 o 3 5 0 126.18 139.83 2.51 o 4 5 0 38.40 41.21 2.02 o 5 5 0 28.91 25.24 2.54 o 6 5 0 6.10 4.51 3.26 o 7 5 0 9.38 10.32 3.22 o -13 1 1 0.25 2.76 2.82 o -12 1 1 32.68 36.10 2.41 o -11 1 1 29.30 27.07 1.83 o -10 1 1 76.62 72.99 2.44 o -9 1 1 251.95 227.92 2.40 o -8 1 1 1.70 2.52 0.99 o -7 1 1 99.78 94.08 1.54 o -6 1 1 1264.94 1369.53 8.76 o -5 1 1 70.75 66.68 0.94 o -4 1 1 873.01 873.12 4.90 o -3 1 1 1144.33 1053.34 5.82 o -2 1 1 183.51 218.55 1.22 o -1 1 1 2742.79 2736.08 7.04 o 0 1 1 4133.29 4225.90 16.26 o 1 1 1 129.52 146.78 1.17 o 2 1 1 320.69 294.91 1.15 o 3 1 1 408.43 407.25 2.46 o 4 1 1 19.70 10.98 0.73 o 5 1 1 24.98 20.36 1.06 o 6 1 1 17.86 18.20 1.01 o 7 1 1 9.00 11.00 0.92 o 8 1 1 162.85 147.49 1.68 o 9 1 1 5.49 8.58 1.80 o 10 1 1 206.39 187.64 2.82 o 11 1 1 0.58 1.98 2.14 o 12 1 1 12.43 12.60 2.36 o 13 1 1 4.29 3.49 2.95 o -13 2 1 7.15 10.30 3.62 o -12 2 1 19.02 20.14 4.20 o -11 2 1 6.79 6.85 2.30 o -10 2 1 7.49 5.96 1.20 o -9 2 1 100.47 84.32 2.04 o -8 2 1 689.99 673.72 3.82 o -7 2 1 46.86 39.14 0.86 o -6 2 1 4.96 3.27 0.58 o -5 2 1 210.63 231.56 1.40 o -4 2 1 111.30 84.87 1.03 o -3 2 1 811.56 818.94 2.89 o -2 2 1 2.90 8.37 0.65 o -1 2 1 221.17 169.82 1.42 o 0 2 1 1025.42 997.12 2.71 o 1 2 1 1747.88 1793.46 6.01 o 2 2 1 0.11 2.45 0.54 o 3 2 1 1354.00 1368.77 6.43 o 4 2 1 272.56 248.28 1.45 o 5 2 1 823.35 847.08 3.21 o 6 2 1 32.52 29.93 0.92 o 7 2 1 71.83 67.94 1.16 o 8 2 1 23.93 25.07 1.10 o 9 2 1 7.58 7.37 1.38 o 10 2 1 0.41 1.06 1.30 o 11 2 1 12.59 8.69 2.27 o 12 2 1 39.17 52.73 3.73 o -12 3 1 20.63 25.43 3.59 o -11 3 1 29.37 27.08 3.46 o -10 3 1 0.67 1.51 3.11 o -9 3 1 218.30 223.46 3.98 o -8 3 1 5.21 8.76 1.63 o -7 3 1 38.45 38.79 1.01 o -6 3 1 4.58 3.59 0.92 o -5 3 1 269.49 257.73 1.81 o -4 3 1 1290.96 1313.06 5.81 o -3 3 1 160.67 151.44 1.41 o -2 3 1 369.05 359.49 2.43 o -1 3 1 547.71 542.32 4.61 o 0 3 1 266.77 265.79 3.99 o 1 3 1 778.90 741.79 18.13 o 2 3 1 1559.92 1579.20 8.17 o 3 3 1 32.85 27.01 0.90 o 4 3 1 122.30 118.13 1.25 o 5 3 1 115.25 109.03 1.67 o 6 3 1 39.68 33.28 1.24 o 7 3 1 15.90 12.75 1.49 o 8 3 1 419.27 423.23 4.56 o 9 3 1 140.52 143.87 4.06 o 10 3 1 0.01 -0.01 2.71 o 11 3 1 3.03 3.49 3.02 o -10 4 1 70.38 76.93 4.23 o -9 4 1 92.42 105.37 4.42 o -8 4 1 361.94 377.80 5.55 o -7 4 1 55.93 58.91 1.85 o -6 4 1 208.79 215.66 2.50 o -5 4 1 2.38 2.05 1.34 o -4 4 1 52.27 42.56 1.67 o -3 4 1 237.89 233.34 2.66 o -2 4 1 0.21 0.38 1.06 o -1 4 1 39.20 40.22 1.23 o 0 4 1 849.44 832.51 4.94 o 1 4 1 362.67 355.10 2.50 o 2 4 1 0.47 0.82 0.98 o 3 4 1 27.49 24.93 1.40 o 4 4 1 505.81 502.62 3.13 o 5 4 1 280.75 273.31 3.56 o 6 4 1 90.47 104.29 2.10 o 7 4 1 23.08 23.09 3.36 o 8 4 1 7.19 8.44 3.49 o 9 4 1 0.09 -0.02 3.49 o -7 5 1 1.64 3.59 2.80 o -6 5 1 60.18 67.92 2.95 o -5 5 1 216.03 213.33 2.82 o -4 5 1 293.44 317.07 4.05 o -3 5 1 50.13 49.67 1.89 o -2 5 1 18.27 20.80 1.28 o -1 5 1 11.27 11.08 1.24 o 0 5 1 35.71 29.61 1.36 o 1 5 1 1.17 1.21 1.15 o 2 5 1 5.18 3.14 1.08 o 3 5 1 68.55 72.21 2.22 o 4 5 1 11.23 13.94 2.22 o 5 5 1 42.43 48.30 3.14 o 6 5 1 8.59 7.84 3.06 o 7 5 1 4.68 4.60 3.23 o -14 0 2 14.30 16.66 3.36 o -13 0 2 15.01 20.37 3.17 o -12 0 2 0.07 -0.02 3.56 o -11 0 2 214.80 193.69 4.45 o -10 0 2 109.27 101.46 2.93 o -9 0 2 1529.90 1413.94 21.67 o -8 0 2 1.41 3.22 1.14 o -7 0 2 1116.81 1014.36 7.94 o -6 0 2 1021.26 1062.45 42.34 o -5 0 2 347.55 373.30 6.94 o -4 0 2 1362.33 1452.90 10.63 o -3 0 2 1609.90 1680.66 7.38 o -2 0 2 6.17 12.84 2.02 o 0 0 2 545.92 550.69 4.02 o 1 0 2 426.88 414.85 3.15 o 2 0 2 100.63 88.51 7.70 o 3 0 2 1199.11 1182.32 9.60 o 4 0 2 5810.11 5654.54 30.78 o 5 0 2 5901.91 6012.84 28.98 o 6 0 2 119.18 148.29 1.92 o 7 0 2 51.39 56.18 2.49 o 8 0 2 13.33 10.32 3.11 o 9 0 2 27.85 30.26 3.46 o 10 0 2 75.87 66.18 4.11 o 11 0 2 100.73 96.45 4.83 o 12 0 2 63.70 68.14 4.73 o 13 0 2 0.06 2.64 4.79 o -13 1 2 5.90 7.17 2.77 o -12 1 2 196.43 197.83 3.41 o -11 1 2 15.94 17.33 0.99 o -10 1 2 31.42 33.61 1.47 o -9 1 2 60.77 57.42 1.58 o -8 1 2 203.44 210.14 2.01 o -7 1 2 48.89 64.37 0.91 o -6 1 2 2268.97 2320.38 13.80 o -5 1 2 620.17 624.47 4.71 o -4 1 2 6067.70 6087.81 27.35 o -3 1 2 57.43 80.89 2.57 o -2 1 2 74.00 111.48 1.17 o -1 1 2 155.35 135.48 1.70 o 0 1 2 858.56 924.74 3.41 o 1 1 2 129.91 149.17 0.89 o 2 1 2 2112.98 1976.89 5.99 o 3 1 2 93.38 136.44 17.87 o 4 1 2 385.61 374.65 2.82 o 5 1 2 754.63 842.77 8.54 o 6 1 2 373.54 355.43 4.03 o 7 1 2 344.59 309.83 2.82 o 8 1 2 21.48 23.51 1.56 o 9 1 2 281.49 296.83 3.58 o 10 1 2 0.03 2.94 1.70 o 11 1 2 3.26 0.72 2.18 o 12 1 2 0.47 -0.01 2.31 o -13 2 2 5.29 13.81 3.83 o -12 2 2 11.95 14.19 3.23 o -11 2 2 0.63 2.90 1.82 o -10 2 2 86.77 78.56 1.99 o -9 2 2 90.15 91.23 2.44 o -8 2 2 88.14 95.75 2.09 o -7 2 2 629.89 622.09 3.62 o -6 2 2 33.13 33.60 0.79 o -5 2 2 16.97 17.51 1.01 o -4 2 2 1280.63 1354.66 6.40 o -3 2 2 128.31 127.39 1.31 o -2 2 2 74.28 71.14 0.92 o -1 2 2 44.94 48.61 0.84 o 0 2 2 1.58 3.17 0.68 o 1 2 2 18.51 15.13 0.69 o 2 2 2 375.77 362.21 2.17 o 3 2 2 100.53 94.69 1.73 o 4 2 2 580.64 591.15 3.78 o 5 2 2 163.81 161.73 1.27 o 6 2 2 76.49 75.30 1.35 o 7 2 2 31.02 32.72 1.38 o 8 2 2 64.01 60.62 1.58 o 9 2 2 277.24 269.89 2.43 o 10 2 2 21.82 17.58 2.72 o 11 2 2 26.90 27.09 3.38 o 12 2 2 16.10 25.24 3.47 o -12 3 2 11.43 15.74 3.47 o -11 3 2 1.04 1.05 3.22 o -10 3 2 45.22 39.39 3.53 o -9 3 2 190.20 190.29 3.95 o -8 3 2 42.73 43.70 1.71 o -7 3 2 29.71 25.36 1.47 o -6 3 2 62.63 61.35 1.02 o -5 3 2 4.98 4.44 0.84 o -4 3 2 23.99 22.05 0.95 o -3 3 2 438.80 465.28 3.31 o -2 3 2 172.28 189.70 1.92 o -1 3 2 31.07 36.34 1.68 o 0 3 2 108.08 109.82 5.51 o 1 3 2 784.37 866.71 5.63 o 2 3 2 3.04 5.54 0.73 o 3 3 2 202.67 203.08 1.40 o 4 3 2 74.30 80.35 1.25 o 5 3 2 109.02 108.02 1.64 o 6 3 2 34.24 35.65 1.41 o 7 3 2 302.94 294.09 3.44 o 8 3 2 75.97 76.95 1.93 o 9 3 2 10.14 8.47 2.68 o 10 3 2 2.50 1.52 2.96 o 11 3 2 1.74 0.55 2.79 o -10 4 2 14.49 19.29 3.73 o -9 4 2 75.31 73.90 3.48 o -8 4 2 14.33 14.02 2.57 o -7 4 2 59.80 60.64 1.95 o -6 4 2 17.68 17.11 1.03 o -5 4 2 245.71 241.05 2.57 o -4 4 2 84.48 100.34 3.02 o -3 4 2 213.66 220.70 2.51 o -2 4 2 2.32 1.54 1.09 o -1 4 2 28.86 32.20 1.16 o 0 4 2 27.83 35.58 1.16 o 1 4 2 0.97 0.00 0.97 o 2 4 2 156.13 156.57 2.15 o 3 4 2 115.20 117.71 2.18 o 4 4 2 16.68 20.55 1.95 o 5 4 2 51.24 53.68 1.86 o 6 4 2 49.62 45.00 2.99 o 7 4 2 9.29 8.21 3.24 o 8 4 2 67.83 65.60 3.97 o 9 4 2 4.13 1.76 3.16 o -7 5 2 17.29 16.76 2.83 o -6 5 2 104.49 113.03 3.39 o -5 5 2 1.84 3.40 1.82 o -4 5 2 39.83 38.72 2.10 o -3 5 2 195.55 194.31 2.30 o -2 5 2 102.11 99.56 1.82 o -1 5 2 340.33 328.87 3.52 o 0 5 2 49.51 43.26 1.28 o 1 5 2 80.03 82.78 2.06 o 2 5 2 316.88 342.49 4.43 o 3 5 2 4.01 7.43 2.15 o 4 5 2 11.14 16.95 2.74 o 5 5 2 29.38 31.40 3.32 o 6 5 2 63.58 63.37 3.74 o -14 1 3 3.89 6.32 2.80 o -13 1 3 0.25 1.54 2.70 o -12 1 3 8.75 6.27 2.05 o -11 1 3 0.32 0.41 1.06 o -10 1 3 181.54 169.99 2.78 o -9 1 3 14.86 11.60 0.80 o -8 1 3 41.36 43.67 0.94 o -7 1 3 4.39 3.21 0.76 o -6 1 3 364.98 313.83 3.12 o -5 1 3 183.22 220.47 1.62 o -4 1 3 362.63 373.32 1.80 o -3 1 3 288.40 261.37 1.32 o -2 1 3 3399.83 3289.76 9.07 o -1 1 3 6177.21 6301.77 19.95 o 0 1 3 1303.02 1347.04 3.56 o 1 1 3 65.20 93.78 0.92 o 2 1 3 274.04 240.72 1.18 o 3 1 3 3.29 4.10 0.72 o 4 1 3 421.70 506.38 3.18 o 5 1 3 33.48 21.01 1.00 o 6 1 3 13.56 7.48 0.78 o 7 1 3 22.11 21.65 1.26 o 8 1 3 342.97 344.85 4.00 o 9 1 3 17.03 16.62 2.03 o 10 1 3 1.60 3.68 1.83 o 11 1 3 3.34 4.51 2.44 o 12 1 3 1.26 6.84 2.43 o -13 2 3 5.20 15.50 2.87 o -12 2 3 11.46 11.42 2.24 o -11 2 3 19.36 15.55 1.62 o -10 2 3 90.27 97.06 2.26 o -9 2 3 112.55 105.26 2.54 o -8 2 3 106.89 104.90 1.58 o -7 2 3 0.59 3.07 0.80 o -6 2 3 0.37 1.14 0.61 o -5 2 3 15.20 30.63 1.13 o -4 2 3 11.09 12.77 0.71 o -3 2 3 366.35 281.99 1.29 o -2 2 3 48.07 31.63 0.76 o -1 2 3 868.52 862.59 3.40 o 0 2 3 412.83 431.91 2.06 o 1 2 3 119.72 93.51 0.84 o 2 2 3 177.57 200.60 1.17 o 3 2 3 1336.59 1270.12 5.55 o 4 2 3 94.37 105.11 1.11 o 5 2 3 171.76 162.21 1.22 o 6 2 3 27.17 27.38 0.96 o 7 2 3 498.28 470.75 3.46 o 8 2 3 406.36 393.67 2.79 o 9 2 3 115.50 107.54 2.07 o 10 2 3 8.58 7.74 1.88 o 11 2 3 15.08 17.05 3.26 o -12 3 3 3.08 2.82 3.34 o -11 3 3 0.89 2.89 3.25 o -10 3 3 242.98 248.68 4.03 o -9 3 3 165.98 176.54 3.43 o -8 3 3 118.53 126.64 2.58 o -7 3 3 0.15 2.91 1.52 o -6 3 3 355.94 351.91 2.34 o -5 3 3 0.25 1.61 0.70 o -4 3 3 48.41 40.56 0.99 o -3 3 3 57.62 57.08 1.09 o -2 3 3 405.05 365.79 4.23 o -1 3 3 183.79 189.00 5.11 o 0 3 3 1010.19 943.45 16.95 o 1 3 3 21.56 23.96 0.80 o 2 3 3 15.14 21.65 0.77 o 3 3 3 62.12 54.85 0.85 o 4 3 3 125.16 123.19 1.61 o 5 3 3 449.02 443.21 3.58 o 6 3 3 901.11 938.05 5.31 o 7 3 3 108.31 108.44 1.75 o 8 3 3 327.93 353.20 4.13 o 9 3 3 0.27 1.66 2.67 o 10 3 3 1.60 4.15 2.95 o -10 4 3 40.55 48.08 3.16 o -9 4 3 7.16 10.16 2.44 o -8 4 3 53.61 59.10 2.66 o -7 4 3 8.16 9.76 1.49 o -6 4 3 47.86 45.54 1.06 o -5 4 3 435.50 425.57 2.58 o -4 4 3 66.18 65.96 2.01 o -3 4 3 478.29 464.69 3.71 o -2 4 3 16.58 15.10 1.01 o -1 4 3 657.30 643.40 4.03 o 0 4 3 0.21 0.00 0.80 o 1 4 3 237.25 239.18 3.59 o 2 4 3 7.97 9.46 1.04 o 3 4 3 271.11 287.90 3.78 o 4 4 3 72.37 74.49 2.05 o 5 4 3 187.68 192.23 2.82 o 6 4 3 7.45 6.58 3.44 o 7 4 3 6.33 5.83 3.29 o 8 4 3 0.69 0.86 3.22 o 9 4 3 25.50 28.85 3.75 o -8 5 3 16.33 16.24 3.01 o -7 5 3 6.05 5.40 2.20 o -6 5 3 140.20 147.74 3.50 o -5 5 3 1.71 2.30 1.82 o -4 5 3 254.40 256.35 3.21 o -3 5 3 0.42 -0.01 1.70 o -2 5 3 53.53 54.36 1.75 o -1 5 3 67.23 69.16 1.67 o 0 5 3 245.74 241.26 2.86 o 1 5 3 9.35 9.55 1.65 o 2 5 3 0.05 1.89 2.05 o 3 5 3 3.28 3.04 2.17 o 4 5 3 3.35 4.03 2.62 o 5 5 3 26.90 24.69 3.31 o 6 5 3 0.75 3.02 3.65 o -14 0 4 2.64 0.90 2.91 o -13 0 4 24.60 22.88 3.30 o -12 0 4 263.85 256.43 7.51 o -11 0 4 450.55 419.88 6.83 o -10 0 4 317.36 288.27 6.49 o -9 0 4 1694.37 1593.90 11.13 o -8 0 4 1109.05 1100.34 12.09 o -7 0 4 143.50 192.26 4.88 o -6 0 4 2.61 8.62 2.48 o -5 0 4 3329.64 3327.51 24.27 o -4 0 4 10340.88 10194.88 45.76 o -3 0 4 329.05 291.28 1.92 o -2 0 4 19229.35 19069.38 56.91 o -1 0 4 15178.95 15353.52 171.74 o 0 0 4 333.78 391.86 11.51 o 1 0 4 29.95 30.85 2.11 o 2 0 4 2758.41 2792.12 22.12 o 3 0 4 3213.32 3162.83 11.82 o 4 0 4 3959.21 4122.48 24.93 o 5 0 4 214.36 195.09 2.70 o 6 0 4 101.50 111.38 2.76 o 7 0 4 12.89 12.20 2.25 o 8 0 4 106.07 92.63 3.49 o 9 0 4 0.09 4.64 3.46 o 10 0 4 147.87 141.92 5.29 o 11 0 4 0.49 5.04 3.91 o 12 0 4 2.01 3.81 4.35 o -14 1 4 0.11 0.59 2.76 o -13 1 4 24.30 33.51 3.19 o 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