#------------------------------------------------------------------------------ #$Date: 2011-03-09 10:38:09 +0200 (Wed, 09 Mar 2011) $ #$Revision: 14261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228953.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_2228953_Fobs loop_ _publ_author_name Nasirullah 'Ul Islam, Nazar' 'Tahir, M. Nawaz' 'Khan, Ikhtiar' _publ_section_title ; 2-{2-[(2,6-Dichlorophenyl)amino]phenyl}ethanol ; _journal_coeditor_code BQ2270 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o273 _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 107.180 _cell_angle_gamma 90.000 _cell_length_a 8.3521 _cell_length_b 15.0986 _cell_length_c 10.9225 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8331 _[local]_cod_data_source_file bq2270Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' N21_0m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 89.70 _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 2133.84 2085.95 22.82 o 3 0 0 1949.54 1872.88 19.36 o 4 0 0 0.90 -0.65 0.43 o 5 0 0 414.76 419.37 6.18 o 6 0 0 1834.68 1847.99 25.44 o 7 0 0 874.36 864.14 13.35 o 8 0 0 688.34 748.08 13.91 o 9 0 0 150.39 155.00 5.01 o 1 1 0 70.17 61.94 0.61 o 2 1 0 1281.66 1297.56 8.93 o 3 1 0 2.52 2.14 0.41 o 4 1 0 0.90 0.15 0.43 o 5 1 0 3.28 4.85 0.52 o 6 1 0 412.95 412.13 4.64 o 7 1 0 149.49 147.31 3.02 o 8 1 0 44.96 39.16 1.99 o 9 1 0 11.33 14.59 1.52 o 1 2 0 788.48 792.55 6.83 o 2 2 0 28.47 29.67 0.64 o 3 2 0 3.82 3.14 0.36 o 4 2 0 680.53 667.33 5.79 o 5 2 0 192.53 208.77 2.33 o 6 2 0 130.25 121.20 2.24 o 7 2 0 27.52 22.77 1.12 o 8 2 0 201.65 201.20 3.95 o 9 2 0 1.33 0.71 1.16 o 1 3 0 2.73 1.15 0.17 o 2 3 0 3593.97 3673.82 30.04 o 3 3 0 3.54 5.24 0.50 o 4 3 0 68.80 97.11 1.49 o 5 3 0 73.89 74.70 1.43 o 6 3 0 4.58 2.12 0.64 o 7 3 0 39.29 33.86 1.45 o 8 3 0 98.34 93.95 2.74 o 9 3 0 126.02 139.45 4.30 o 1 4 0 2424.63 2457.28 19.51 o 2 4 0 2799.28 2874.06 23.16 o 3 4 0 127.46 124.18 1.71 o 4 4 0 157.53 199.43 2.33 o 5 4 0 84.97 101.49 1.70 o 6 4 0 202.17 197.75 2.87 o 7 4 0 162.63 161.76 2.91 o 8 4 0 284.45 283.00 4.88 o 9 4 0 49.68 54.26 2.36 o 1 5 0 1288.54 1119.29 11.66 o 2 5 0 1973.72 2039.20 16.74 o 3 5 0 2408.27 2643.03 21.61 o 4 5 0 339.08 376.71 4.00 o 5 5 0 17.95 23.74 1.02 o 6 5 0 2.07 2.35 0.69 o 7 5 0 70.53 80.18 1.94 o 8 5 0 3.68 0.08 1.11 o 9 5 0 0.08 0.88 1.14 o 0 6 0 3080.26 2955.11 38.26 o 1 6 0 280.71 300.12 3.25 o 2 6 0 161.30 182.84 2.33 o 3 6 0 335.35 297.80 3.28 o 4 6 0 35.45 29.83 1.10 o 5 6 0 500.92 487.22 5.33 o 6 6 0 2.69 0.73 0.71 o 7 6 0 27.45 25.97 1.42 o 8 6 0 268.63 275.71 6.02 o 9 6 0 11.68 14.11 1.54 o 1 7 0 39.93 45.78 1.09 o 2 7 0 4029.70 4310.25 36.78 o 3 7 0 1714.58 1772.22 15.00 o 4 7 0 2.68 2.51 0.57 o 5 7 0 52.00 49.24 1.57 o 6 7 0 658.85 638.20 6.86 o 7 7 0 78.49 78.60 2.20 o 8 7 0 127.31 116.26 3.05 o 0 8 0 26.63 27.50 1.34 o 1 8 0 92.99 93.23 1.62 o 2 8 0 203.59 200.21 2.67 o 3 8 0 51.08 43.46 1.28 o 4 8 0 903.00 911.19 8.98 o 5 8 0 16.26 13.57 1.03 o 6 8 0 95.50 94.35 2.31 o 7 8 0 0.01 -0.98 0.88 o 8 8 0 4.17 6.94 1.28 o 1 9 0 1411.95 1381.66 17.18 o 2 9 0 104.30 92.16 1.75 o 3 9 0 1933.74 1984.93 17.87 o 4 9 0 740.55 745.80 8.70 o 5 9 0 413.21 413.11 10.55 o 6 9 0 7.35 8.63 1.09 o 7 9 0 64.18 62.70 2.35 o 8 9 0 37.35 33.33 1.93 o 0 10 0 5.76 1.59 0.62 o 1 10 0 48.43 35.13 1.36 o 2 10 0 21.90 13.64 0.91 o 3 10 0 132.33 133.45 2.51 o 4 10 0 27.85 24.76 1.28 o 5 10 0 15.32 10.64 1.18 o 6 10 0 40.67 27.99 1.67 o 7 10 0 18.96 15.39 1.35 o 1 11 0 8.61 3.01 0.55 o 2 11 0 1134.42 1114.30 16.50 o 3 11 0 773.48 752.08 8.23 o 4 11 0 185.76 192.71 3.61 o 5 11 0 59.82 56.64 2.10 o 6 11 0 3.43 0.96 0.98 o 7 11 0 20.71 25.69 1.74 o 0 12 0 268.57 248.78 5.75 o 1 12 0 50.33 40.26 1.54 o 2 12 0 255.97 236.80 8.51 o 3 12 0 106.46 93.45 3.09 o 4 12 0 176.20 167.42 3.89 o 5 12 0 65.00 69.67 2.27 o 6 12 0 32.83 31.68 1.83 o 7 12 0 8.75 7.03 1.38 o 1 13 0 29.23 31.66 1.60 o 2 13 0 24.58 22.17 1.40 o 3 13 0 500.85 501.80 7.08 o 4 13 0 1.58 0.94 0.93 o 5 13 0 297.23 315.29 5.25 o 6 13 0 151.37 164.14 3.66 o 0 14 0 1.15 3.72 1.37 o 1 14 0 0.02 -0.05 0.84 o 2 14 0 39.88 38.17 1.61 o 3 14 0 20.02 19.20 1.42 o 4 14 0 110.79 119.62 3.00 o 5 14 0 54.06 59.28 2.39 o 6 14 0 0.00 1.12 1.09 o 1 15 0 0.14 0.24 0.92 o 2 15 0 17.45 18.46 1.27 o 3 15 0 26.41 28.47 1.51 o 4 15 0 98.80 100.02 2.87 o 5 15 0 10.30 8.76 1.34 o 0 16 0 88.41 83.32 3.58 o 1 16 0 29.82 29.91 2.69 o 2 16 0 63.01 60.06 2.25 o 3 16 0 0.60 1.00 0.96 o 4 16 0 56.55 61.87 2.40 o 1 17 0 13.53 14.49 1.44 o 2 17 0 28.40 33.00 1.89 o 3 17 0 168.88 193.29 4.07 o 0 18 0 1.80 -0.04 2.11 o 1 18 0 15.14 14.77 1.87 o -9 1 1 12.75 7.55 2.13 o -8 1 1 6.39 8.77 1.11 o -7 1 1 306.41 324.41 4.59 o -6 1 1 380.63 387.95 4.38 o -5 1 1 106.62 106.12 1.73 o -4 1 1 366.00 391.81 3.29 o -3 1 1 3784.38 3698.27 27.98 o -2 1 1 56.84 63.67 0.62 o 0 1 1 13.86 9.65 1.68 o 1 1 1 1632.81 1606.89 12.17 o 2 1 1 1622.57 1586.44 11.42 o 3 1 1 2141.43 2082.63 25.10 o 4 1 1 138.89 144.09 2.19 o 5 1 1 686.82 682.68 7.35 o 6 1 1 1633.29 1629.32 16.09 o 7 1 1 32.47 26.00 1.57 o 8 1 1 0.63 -1.46 0.97 o 9 1 1 16.44 14.71 1.57 o -9 2 1 61.68 59.76 6.69 o -8 2 1 126.80 132.17 2.95 o -7 2 1 140.07 143.06 2.59 o -6 2 1 166.33 171.19 2.54 o -5 2 1 291.19 311.47 3.31 o -4 2 1 1845.10 1813.04 14.19 o -3 2 1 108.22 107.18 1.16 o 0 2 1 678.80 708.15 5.04 o 1 2 1 5333.43 5490.36 129.72 o 2 2 1 1.41 0.95 0.25 o 3 2 1 2745.19 2806.54 42.62 o 4 2 1 3360.37 3391.56 28.89 o 5 2 1 18.00 8.94 0.87 o 6 2 1 618.30 606.44 6.38 o 7 2 1 136.17 132.01 2.99 o 8 2 1 113.69 117.39 3.02 o 9 2 1 0.88 0.70 1.16 o -9 3 1 63.45 69.57 6.42 o -8 3 1 161.29 156.23 3.90 o -7 3 1 391.40 396.57 4.70 o -6 3 1 18.43 17.01 0.87 o -5 3 1 386.62 382.35 4.18 o -4 3 1 1741.35 1842.09 14.46 o -3 3 1 5575.07 5618.35 59.11 o -2 3 1 2220.17 2155.63 14.56 o -1 3 1 1188.97 1191.15 7.17 o 0 3 1 3090.40 3099.63 52.06 o 1 3 1 1066.16 1100.79 7.51 o 2 3 1 6193.10 6160.56 73.07 o 3 3 1 532.91 508.97 8.13 o 4 3 1 239.58 280.78 3.23 o 5 3 1 1081.50 1062.96 9.96 o 6 3 1 70.47 66.44 3.15 o 7 3 1 136.34 140.48 2.54 o 8 3 1 2.53 1.72 1.12 o 9 3 1 1.93 2.86 1.24 o -9 4 1 110.96 110.94 4.59 o -8 4 1 46.22 45.54 1.94 o -7 4 1 0.82 -0.23 0.65 o -6 4 1 40.51 39.94 1.30 o -5 4 1 1602.40 1609.83 14.45 o -4 4 1 736.83 701.13 7.33 o -3 4 1 0.97 1.85 0.68 o -2 4 1 132.74 107.07 1.08 o -1 4 1 3780.39 3786.91 39.84 o 0 4 1 681.75 662.91 4.45 o 1 4 1 1277.92 1255.84 9.58 o 2 4 1 4115.61 4273.71 40.16 o 3 4 1 41.24 26.50 0.87 o 4 4 1 183.47 167.09 2.52 o 5 4 1 276.70 278.20 3.45 o 6 4 1 31.49 27.82 1.39 o 7 4 1 268.04 288.11 4.17 o 8 4 1 86.94 82.02 3.01 o 9 4 1 106.87 124.15 3.30 o -9 5 1 2.50 3.25 1.90 o -8 5 1 71.07 63.25 2.17 o -7 5 1 110.51 103.42 2.15 o -6 5 1 6.70 3.83 0.72 o -5 5 1 475.34 459.71 4.97 o -4 5 1 15.08 9.35 0.79 o -3 5 1 142.76 155.42 1.97 o -2 5 1 465.83 493.30 3.82 o -1 5 1 438.36 448.78 3.16 o 0 5 1 19.74 16.80 0.46 o 2 5 1 203.93 185.03 2.18 o 3 5 1 482.74 552.23 6.15 o 4 5 1 855.86 873.50 9.00 o 5 5 1 83.58 71.25 1.82 o 6 5 1 157.59 150.98 3.55 o 7 5 1 62.59 61.90 1.91 o 8 5 1 34.10 35.14 1.94 o -9 6 1 26.72 29.24 2.90 o -8 6 1 3.59 6.51 1.11 o -7 6 1 14.21 11.76 1.17 o -6 6 1 211.42 201.44 2.96 o -5 6 1 90.67 88.46 1.76 o -4 6 1 638.09 654.32 6.96 o -3 6 1 125.25 132.55 1.86 o -2 6 1 526.38 461.50 4.39 o -1 6 1 599.26 633.24 5.07 o 0 6 1 4832.90 4985.20 50.78 o 1 6 1 261.57 261.86 2.93 o 2 6 1 77.47 70.43 1.33 o 3 6 1 567.98 547.80 6.77 o 4 6 1 81.03 60.43 2.13 o 5 6 1 2.22 0.84 0.60 o 6 6 1 324.26 305.46 4.41 o 7 6 1 7.93 5.93 1.00 o 8 6 1 0.17 -0.23 1.07 o -9 7 1 13.41 17.96 2.51 o -8 7 1 1.27 1.95 1.03 o -7 7 1 82.21 92.61 2.31 o -6 7 1 9.88 9.89 0.89 o -5 7 1 248.96 263.13 3.43 o -4 7 1 32.46 36.03 1.24 o -3 7 1 614.43 582.70 5.86 o -2 7 1 1031.90 1081.74 9.39 o -1 7 1 397.93 379.02 3.37 o 0 7 1 57.76 37.74 0.99 o 1 7 1 69.19 59.30 1.17 o 2 7 1 85.29 73.87 1.46 o 3 7 1 620.59 556.35 5.77 o 4 7 1 28.07 25.13 1.04 o 5 7 1 33.95 36.56 1.33 o 6 7 1 205.06 206.87 3.47 o 7 7 1 100.43 108.68 2.89 o 8 7 1 4.42 6.28 1.29 o -8 8 1 0.47 1.72 1.18 o -7 8 1 4.97 5.31 0.98 o -6 8 1 0.28 2.02 0.72 o -5 8 1 964.70 981.49 10.28 o -4 8 1 135.11 132.77 3.04 o -3 8 1 54.53 42.59 1.26 o -2 8 1 567.71 570.29 5.46 o -1 8 1 819.85 845.17 7.07 o 0 8 1 981.53 1136.31 10.43 o 1 8 1 252.88 252.70 2.90 o 2 8 1 884.79 936.91 8.94 o 3 8 1 40.62 44.56 1.32 o 4 8 1 154.55 142.53 2.31 o 5 8 1 32.32 30.80 1.52 o 6 8 1 34.12 38.94 1.67 o 7 8 1 197.33 203.81 5.76 o 8 8 1 12.32 8.39 1.34 o -8 9 1 0.01 -1.97 1.66 o -7 9 1 396.31 384.99 7.72 o -6 9 1 59.21 58.02 1.89 o -5 9 1 50.62 48.65 2.02 o -4 9 1 855.12 858.17 8.55 o -3 9 1 347.18 334.44 4.19 o -2 9 1 485.26 493.76 5.53 o -1 9 1 0.23 -0.31 0.45 o 0 9 1 158.95 153.12 2.24 o 1 9 1 1409.55 1491.84 12.85 o 2 9 1 870.25 864.53 7.98 o 3 9 1 45.66 52.92 1.52 o 4 9 1 25.41 22.15 1.17 o 5 9 1 37.53 49.42 1.93 o 6 9 1 258.34 261.15 4.57 o 7 9 1 105.15 108.46 2.98 o 8 9 1 1.27 3.53 1.56 o -8 10 1 90.64 86.12 4.20 o -7 10 1 0.05 -1.27 0.85 o -6 10 1 111.52 128.00 2.70 o -5 10 1 239.22 224.61 5.72 o -4 10 1 0.67 1.18 0.72 o -3 10 1 43.05 38.00 1.85 o -2 10 1 53.15 64.02 1.46 o -1 10 1 479.16 482.73 5.05 o 0 10 1 1243.04 1210.84 11.31 o 1 10 1 60.79 52.80 1.36 o 2 10 1 905.73 866.33 8.12 o 3 10 1 1827.76 1834.52 15.85 o 4 10 1 218.93 215.06 3.60 o 5 10 1 62.82 56.61 2.08 o 6 10 1 0.28 1.06 1.13 o 7 10 1 0.02 -1.49 0.99 o -7 11 1 290.81 324.44 8.32 o -6 11 1 4.21 0.61 1.12 o -5 11 1 56.59 54.06 2.41 o -4 11 1 10.26 11.82 1.05 o -3 11 1 264.07 264.69 4.85 o -2 11 1 3.35 4.99 0.91 o -1 11 1 367.23 360.52 4.74 o 0 11 1 38.07 32.91 1.21 o 1 11 1 1508.40 1494.16 13.11 o 2 11 1 17.19 17.45 1.01 o 3 11 1 429.31 427.55 5.35 o 4 11 1 133.79 135.17 2.99 o 5 11 1 0.04 -1.29 1.03 o 6 11 1 1.00 -1.40 0.93 o 7 11 1 20.38 28.84 2.03 o -7 12 1 61.81 66.20 3.34 o -6 12 1 55.92 60.56 2.21 o -5 12 1 14.91 13.65 1.26 o -4 12 1 34.93 40.50 1.77 o -3 12 1 157.96 160.74 2.84 o -2 12 1 16.13 18.25 1.11 o -1 12 1 80.18 92.12 1.89 o 0 12 1 290.47 277.48 4.61 o 1 12 1 0.01 -0.18 0.62 o 2 12 1 3.11 2.27 0.76 o 3 12 1 35.32 29.57 1.55 o 4 12 1 99.45 91.23 2.53 o 5 12 1 13.22 12.96 1.30 o 6 12 1 83.19 79.45 2.63 o -6 13 1 12.34 11.41 1.33 o -5 13 1 38.44 38.11 1.82 o -4 13 1 73.88 73.52 1.97 o -3 13 1 64.87 61.97 1.82 o -2 13 1 45.34 45.95 1.68 o -1 13 1 7.86 6.60 0.93 o 0 13 1 41.04 33.97 1.37 o 1 13 1 12.84 10.15 1.01 o 2 13 1 58.41 59.85 2.16 o 3 13 1 121.71 119.52 3.58 o 4 13 1 0.04 -1.24 0.83 o 5 13 1 30.26 20.58 1.58 o 6 13 1 96.78 101.76 2.96 o -6 14 1 84.27 88.90 7.08 o -5 14 1 81.75 75.56 2.15 o -4 14 1 25.67 25.82 1.37 o -3 14 1 0.17 -0.32 0.85 o -2 14 1 16.90 12.87 1.25 o -1 14 1 4.63 3.91 1.00 o 0 14 1 891.29 896.87 10.09 o 1 14 1 0.15 -1.88 1.25 o 2 14 1 121.75 122.08 3.38 o 3 14 1 33.28 41.25 4.00 o 4 14 1 0.52 1.97 1.14 o 5 14 1 12.54 12.23 1.73 o -5 15 1 33.56 31.36 2.88 o -4 15 1 63.12 58.31 2.23 o -3 15 1 3.57 4.41 1.05 o -2 15 1 39.54 45.69 1.95 o -1 15 1 147.83 154.14 3.32 o 0 15 1 23.51 17.66 1.38 o 1 15 1 339.17 339.18 4.82 o 2 15 1 113.23 119.14 2.94 o 3 15 1 15.92 22.79 1.59 o 4 15 1 148.18 149.61 3.48 o 5 15 1 0.00 -1.07 1.03 o -4 16 1 19.64 18.22 1.83 o -3 16 1 56.21 53.99 2.17 o -2 16 1 0.14 -1.37 0.91 o -1 16 1 119.92 127.88 3.95 o 0 16 1 293.80 301.49 5.09 o 1 16 1 29.25 33.71 1.64 o 2 16 1 125.36 129.49 2.82 o 3 16 1 84.81 102.70 2.95 o 4 16 1 0.09 -1.32 1.05 o -3 17 1 41.38 46.63 3.80 o -2 17 1 54.58 53.95 2.23 o -1 17 1 0.13 0.28 1.02 o 0 17 1 89.34 87.44 2.67 o 1 17 1 92.64 93.57 2.79 o 2 17 1 118.99 127.08 3.16 o 3 17 1 54.87 65.38 2.77 o -1 18 1 1.35 -0.06 1.22 o 0 18 1 32.88 31.20 1.85 o -9 0 2 21.36 13.61 3.13 o -8 0 2 622.52 624.86 16.34 o -7 0 2 127.93 118.26 3.61 o -6 0 2 833.90 820.68 10.48 o -5 0 2 473.70 476.89 5.51 o -4 0 2 2779.58 2832.02 37.56 o -3 0 2 759.25 824.76 13.31 o -1 0 2 3470.49 3444.42 77.69 o 0 0 2 1602.19 1588.82 36.46 o 1 0 2 34.67 35.63 0.73 o 3 0 2 2659.54 2640.40 30.35 o 4 0 2 683.01 788.24 10.20 o 5 0 2 778.21 798.49 13.29 o 6 0 2 138.49 141.97 3.48 o 7 0 2 315.24 310.13 11.77 o 8 0 2 68.35 69.34 4.50 o 9 0 2 15.27 14.05 3.40 o -9 1 2 0.04 -0.73 1.63 o -8 1 2 282.61 282.97 6.24 o -7 1 2 1491.21 1531.24 14.03 o -6 1 2 8.29 6.59 0.60 o -5 1 2 610.11 577.77 4.37 o -4 1 2 2592.43 2662.41 23.21 o -3 1 2 517.52 553.17 4.57 o -2 1 2 913.66 871.28 8.72 o -1 1 2 1348.52 1331.34 31.14 o 0 1 2 188.71 179.64 2.87 o 2 1 2 162.92 142.73 1.61 o 3 1 2 21.89 12.87 0.63 o 4 1 2 401.88 362.35 3.83 o 5 1 2 105.46 109.48 1.97 o 6 1 2 28.82 33.73 1.32 o 7 1 2 0.11 -0.12 0.96 o 8 1 2 0.58 -1.49 0.99 o -9 2 2 34.75 33.17 2.85 o -8 2 2 166.06 173.22 5.14 o -7 2 2 271.13 263.85 4.13 o -6 2 2 254.36 250.01 3.10 o -5 2 2 207.40 193.67 1.95 o -4 2 2 42.78 57.75 1.71 o -3 2 2 2906.96 2994.73 25.83 o -2 2 2 612.55 639.01 4.58 o -1 2 2 81.89 78.39 1.15 o 0 2 2 751.15 793.28 13.66 o 1 2 2 792.88 853.48 7.06 o 2 2 2 674.32 707.60 5.09 o 3 2 2 2423.13 2617.94 23.00 o 4 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