#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228409.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228409_Fobs loop_ _publ_author_name 'Saeed, Sohail' 'Rashid, Naghmana' 'Wong, Wing-Tak' _publ_section_title ; 2,4-Dichloro-N-(1,3-thiazol-2-yl)benzamide ; _journal_coeditor_code IM2236 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3078 _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 101.578 _cell_angle_gamma 90.000 _cell_length_a 14.0537 _cell_length_b 13.0626 _cell_length_c 6.2880 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file im2236Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wt2156w-SohailSaeedsSS-90_13-Sept-2010' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.42 _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 0.93 -0.40 0.40 o 3 0 0 1789.27 1962.46 25.75 o 4 0 0 3947.64 3910.54 58.72 o 5 0 0 6768.33 6742.06 87.26 o 6 0 0 6334.89 6468.32 83.76 o 7 0 0 2709.57 2803.66 36.27 o 8 0 0 1438.11 1347.68 17.84 o 9 0 0 425.55 433.53 6.32 o 10 0 0 0.01 0.34 0.43 o 11 0 0 26.90 22.62 1.11 o 12 0 0 47.53 47.46 1.51 o 13 0 0 41.09 42.63 2.03 o 14 0 0 120.49 114.68 3.89 o 15 0 0 11.48 18.41 1.93 o 16 0 0 19.09 18.32 1.89 o 1 1 0 0.81 0.31 0.06 o 2 1 0 3734.03 3625.62 41.52 o 3 1 0 309.77 249.00 4.93 o 4 1 0 1078.13 1084.15 10.03 o 5 1 0 616.28 624.76 5.94 o 6 1 0 8.59 12.08 0.74 o 7 1 0 709.47 762.79 7.29 o 8 1 0 258.77 270.81 2.92 o 9 1 0 2149.59 2175.70 20.12 o 10 1 0 6.21 10.86 0.77 o 11 1 0 121.27 112.46 1.65 o 12 1 0 19.39 19.94 1.43 o 13 1 0 48.70 46.62 1.89 o 14 1 0 68.04 75.54 1.73 o 15 1 0 1.93 2.64 0.81 o 16 1 0 59.42 71.11 2.30 o 0 2 0 5407.20 5626.31 100.38 o 1 2 0 1438.68 1408.80 10.69 o 2 2 0 136.47 129.21 1.14 o 3 2 0 596.66 613.68 5.22 o 4 2 0 333.03 328.20 2.92 o 5 2 0 19.56 16.68 0.56 o 6 2 0 368.48 312.96 2.92 o 7 2 0 348.49 356.32 3.26 o 8 2 0 20.73 21.41 0.67 o 9 2 0 135.30 147.85 4.50 o 10 2 0 82.20 79.25 1.29 o 11 2 0 114.11 103.27 1.57 o 12 2 0 484.08 487.83 5.15 o 13 2 0 48.00 46.93 1.13 o 14 2 0 0.07 0.65 0.53 o 15 2 0 3.40 2.96 2.01 o 16 2 0 0.08 0.15 0.79 o 2 3 0 756.61 778.13 5.92 o 3 3 0 659.98 718.72 5.61 o 4 3 0 19.70 19.44 0.47 o 5 3 0 1167.57 1138.68 9.59 o 6 3 0 47.96 37.87 0.65 o 7 3 0 184.97 218.70 2.16 o 8 3 0 15.30 10.09 0.57 o 9 3 0 265.62 251.33 2.84 o 10 3 0 462.95 458.15 4.77 o 11 3 0 16.66 15.21 0.82 o 12 3 0 28.05 27.77 0.94 o 13 3 0 297.36 289.41 4.27 o 14 3 0 8.61 6.11 0.74 o 15 3 0 72.52 77.38 2.34 o 16 3 0 15.26 16.68 1.93 o 0 4 0 34379.79 33239.57 578.57 o 1 4 0 0.15 4.10 0.37 o 2 4 0 1.26 1.16 0.28 o 3 4 0 245.87 216.61 2.04 o 4 4 0 4135.33 4022.52 33.32 o 5 4 0 1525.53 1496.47 12.55 o 6 4 0 685.01 712.94 6.19 o 7 4 0 1582.74 1659.34 15.39 o 8 4 0 436.75 379.33 3.96 o 10 4 0 160.96 169.88 2.19 o 11 4 0 0.04 -0.36 0.36 o 12 4 0 190.63 193.20 2.52 o 13 4 0 26.40 31.19 1.66 o 14 4 0 58.95 56.00 1.55 o 15 4 0 6.53 9.32 0.85 o 1 5 0 1193.22 1196.47 12.22 o 2 5 0 333.26 352.28 3.39 o 3 5 0 915.36 937.97 7.77 o 4 5 0 515.45 516.70 5.04 o 5 5 0 16.60 10.80 0.57 o 6 5 0 86.13 91.68 1.29 o 7 5 0 21.47 21.49 0.70 o 8 5 0 14.43 18.30 0.70 o 9 5 0 1608.66 1663.88 15.61 o 10 5 0 0.01 -0.03 0.38 o 11 5 0 25.45 25.59 0.99 o 12 5 0 7.74 6.92 0.63 o 13 5 0 12.94 10.86 1.02 o 14 5 0 118.82 119.97 2.66 o 15 5 0 22.03 24.64 1.21 o 0 6 0 4.34 14.16 1.06 o 1 6 0 648.77 653.02 6.86 o 2 6 0 312.76 298.88 2.97 o 3 6 0 29.36 34.07 0.83 o 4 6 0 275.16 293.21 3.08 o 5 6 0 94.75 87.17 1.25 o 6 6 0 2036.97 2047.03 18.93 o 7 6 0 68.41 67.17 1.17 o 8 6 0 212.12 222.52 2.63 o 9 6 0 8.37 8.47 0.58 o 10 6 0 81.48 80.34 1.44 o 11 6 0 477.40 469.94 5.03 o 12 6 0 650.87 679.76 6.98 o 13 6 0 28.42 32.43 3.14 o 14 6 0 3.66 6.03 0.79 o 15 6 0 0.92 -0.45 0.63 o 1 7 0 929.30 1020.22 10.78 o 2 7 0 180.53 146.64 1.69 o 3 7 0 971.38 916.37 8.47 o 4 7 0 191.58 197.92 2.59 o 5 7 0 78.91 69.42 1.14 o 6 7 0 605.21 620.39 6.16 o 7 7 0 556.07 545.78 5.54 o 8 7 0 911.36 925.48 9.00 o 9 7 0 1.33 0.58 0.44 o 10 7 0 1046.67 1037.70 10.12 o 11 7 0 1.08 1.50 0.51 o 12 7 0 49.80 53.51 1.26 o 13 7 0 80.35 90.49 2.34 o 14 7 0 21.10 21.05 1.38 o 0 8 0 138.80 185.29 3.22 o 1 8 0 1458.18 1416.59 17.71 o 2 8 0 182.57 163.29 2.06 o 3 8 0 401.47 421.69 4.17 o 4 8 0 1184.97 1147.22 15.34 o 5 8 0 0.02 -0.09 0.37 o 6 8 0 72.61 63.58 1.16 o 7 8 0 36.84 38.17 1.04 o 8 8 0 305.09 290.86 3.99 o 9 8 0 3.53 3.19 0.53 o 10 8 0 260.47 254.13 3.10 o 11 8 0 22.85 20.48 0.87 o 12 8 0 59.93 57.15 1.51 o 13 8 0 4.09 4.16 0.87 o 14 8 0 0.39 0.25 0.81 o 1 9 0 388.89 378.08 5.95 o 2 9 0 103.96 112.33 1.82 o 3 9 0 29.28 31.16 0.96 o 4 9 0 6.04 8.04 0.57 o 5 9 0 169.75 164.45 2.41 o 6 9 0 1.95 3.59 0.53 o 7 9 0 39.74 38.12 1.15 o 8 9 0 282.97 311.22 3.98 o 9 9 0 7.93 9.45 0.77 o 10 9 0 5.24 4.17 1.30 o 11 9 0 35.64 34.56 1.22 o 12 9 0 37.44 41.88 1.70 o 13 9 0 11.67 14.68 1.22 o 0 10 0 430.64 428.63 8.81 o 1 10 0 8.37 9.81 0.83 o 2 10 0 524.74 548.54 7.96 o 3 10 0 15.49 11.26 0.88 o 4 10 0 118.27 128.87 4.03 o 5 10 0 2.38 3.66 0.56 o 6 10 0 446.89 461.81 7.73 o 7 10 0 155.90 146.55 2.90 o 8 10 0 398.93 421.21 6.33 o 9 10 0 1.07 0.87 0.57 o 10 10 0 22.80 26.25 1.12 o 11 10 0 10.85 11.68 1.73 o 12 10 0 20.22 23.03 1.43 o 1 11 0 17.84 18.63 1.14 o 2 11 0 135.83 133.92 2.21 o 3 11 0 311.26 312.81 4.07 o 4 11 0 2.83 2.92 0.72 o 5 11 0 45.67 38.15 1.43 o 6 11 0 99.45 101.94 2.35 o 7 11 0 115.06 113.02 2.54 o 8 11 0 586.72 589.89 8.52 o 9 11 0 9.02 10.18 1.35 o 10 11 0 67.38 74.44 2.61 o 11 11 0 1.88 0.44 0.76 o 0 12 0 143.22 150.78 4.29 o 1 12 0 604.61 607.89 8.68 o 2 12 0 39.37 34.65 1.47 o 3 12 0 14.46 15.46 1.11 o 4 12 0 14.67 15.18 1.73 o 5 12 0 18.29 19.05 2.89 o 6 12 0 53.08 59.95 1.81 o 7 12 0 62.53 61.20 2.41 o 8 12 0 171.47 168.90 3.40 o 9 12 0 42.41 35.69 1.60 o 10 12 0 24.00 25.57 1.47 o 1 13 0 380.24 375.05 5.93 o 2 13 0 25.76 26.67 1.41 o 3 13 0 0.01 0.05 0.68 o 4 13 0 136.74 119.52 3.39 o 5 13 0 258.85 258.08 4.52 o 6 13 0 6.73 7.49 0.97 o 7 13 0 15.69 16.06 1.23 o 8 13 0 18.39 23.58 1.42 o 0 14 0 2.43 1.63 1.20 o 1 14 0 16.74 19.35 1.30 o 2 14 0 203.38 209.94 5.50 o 3 14 0 0.15 0.02 1.11 o 4 14 0 134.21 126.72 2.91 o 5 14 0 41.43 49.81 1.83 o 6 14 0 0.35 0.35 0.76 o 7 14 0 96.08 99.08 2.59 o 1 15 0 0.02 0.51 0.81 o 2 15 0 18.77 19.99 1.86 o 3 15 0 0.14 -0.29 0.91 o 4 15 0 6.77 9.19 1.08 o -16 1 1 17.52 17.97 1.35 o -15 1 1 88.22 88.95 2.51 o -14 1 1 3.73 6.52 0.94 o -13 1 1 256.98 245.86 4.57 o -12 1 1 72.41 65.81 1.97 o -11 1 1 1003.59 986.62 9.51 o -10 1 1 471.06 508.53 5.13 o -9 1 1 2.20 1.32 0.29 o -8 1 1 38.95 39.37 0.68 o -7 1 1 132.47 131.40 2.06 o -6 1 1 44.65 32.07 0.90 o -5 1 1 1613.77 1530.24 14.09 o -4 1 1 60.47 55.10 0.90 o -3 1 1 2761.00 2814.67 26.69 o -2 1 1 135.49 148.20 1.57 o -1 1 1 58.36 51.91 0.56 o 0 1 1 592.73 614.36 12.54 o 1 1 1 5597.21 5483.23 57.98 o 2 1 1 17223.18 16437.77 112.46 o 3 1 1 17372.94 17487.46 119.45 o 4 1 1 623.42 628.82 7.52 o 5 1 1 349.20 368.45 3.27 o 6 1 1 546.99 578.43 5.79 o 7 1 1 3462.22 3563.45 32.56 o 8 1 1 1.15 3.07 0.35 o 9 1 1 7.27 6.14 0.50 o 10 1 1 122.06 117.36 1.70 o 11 1 1 106.00 106.70 1.65 o 12 1 1 551.96 531.54 5.61 o 13 1 1 4.25 3.30 0.52 o 14 1 1 21.10 16.66 0.85 o 15 1 1 29.96 37.82 2.66 o -16 2 1 70.10 62.43 2.86 o -15 2 1 52.00 58.88 2.08 o -14 2 1 239.76 258.17 7.28 o -13 2 1 31.46 27.09 1.42 o -12 2 1 25.99 18.96 1.35 o -11 2 1 609.28 580.17 6.97 o -10 2 1 0.37 2.51 0.36 o -9 2 1 828.57 799.04 6.94 o -8 2 1 117.95 122.48 1.37 o -7 2 1 4440.03 4681.51 38.73 o -6 2 1 1531.86 1440.46 12.06 o -5 2 1 771.04 760.32 6.46 o -4 2 1 918.60 971.08 8.54 o -3 2 1 1184.12 1223.56 10.23 o -2 2 1 11121.95 11253.23 93.68 o -1 2 1 553.99 634.47 6.00 o 0 2 1 6761.02 6863.28 72.36 o 1 2 1 1.66 1.04 0.18 o 2 2 1 9694.82 9303.67 69.75 o 3 2 1 4412.05 4277.38 29.44 o 4 2 1 333.28 339.27 6.99 o 5 2 1 79.37 69.20 0.90 o 6 2 1 47.58 75.74 1.00 o 7 2 1 0.12 0.94 0.32 o 8 2 1 45.42 37.33 0.86 o 9 2 1 127.97 119.00 1.67 o 10 2 1 336.54 334.51 3.70 o 11 2 1 41.64 38.73 1.00 o 12 2 1 175.99 165.26 2.29 o 13 2 1 15.08 15.72 0.83 o 14 2 1 102.78 94.19 1.69 o 15 2 1 0.07 -0.08 0.49 o -16 3 1 108.28 111.41 3.36 o -15 3 1 136.21 136.02 3.22 o -14 3 1 34.60 42.07 1.74 o -13 3 1 1.62 1.72 0.77 o -12 3 1 76.42 81.97 1.69 o -11 3 1 1438.22 1450.54 16.07 o -10 3 1 13.48 13.78 0.67 o -9 3 1 587.92 594.53 7.22 o -8 3 1 444.13 473.73 4.27 o -7 3 1 1008.11 1042.41 8.87 o -6 3 1 6257.99 6723.41 55.74 o -5 3 1 8234.43 8272.17 68.56 o -4 3 1 19.88 24.90 1.48 o -3 3 1 2490.30 2554.49 21.19 o -2 3 1 1603.02 1640.20 13.64 o -1 3 1 7.80 5.18 0.45 o 0 3 1 11519.96 11494.99 120.49 o 1 3 1 13630.09 13663.60 185.10 o 2 3 1 616.85 612.45 5.14 o 3 3 1 2549.96 2445.65 20.20 o 4 3 1 211.72 248.80 2.31 o 5 3 1 78.12 67.96 1.42 o 6 3 1 67.89 63.93 0.92 o 7 3 1 2395.69 2396.56 22.06 o 8 3 1 107.08 101.76 2.38 o 9 3 1 99.45 89.05 1.42 o 10 3 1 274.76 277.66 3.20 o 11 3 1 16.72 18.61 0.81 o 12 3 1 139.20 136.95 2.03 o 13 3 1 88.67 85.30 3.50 o 14 3 1 5.69 6.95 0.75 o 15 3 1 71.05 84.95 1.68 o -16 4 1 118.02 119.30 3.13 o -15 4 1 10.81 16.58 1.37 o -14 4 1 60.12 69.54 2.17 o -13 4 1 281.37 291.66 8.41 o -12 4 1 53.11 50.53 1.33 o -11 4 1 24.91 28.40 1.86 o -10 4 1 114.43 95.74 1.45 o -9 4 1 169.84 163.01 2.01 o -8 4 1 1739.22 1786.95 15.01 o -7 4 1 647.20 686.28 5.99 o -6 4 1 26.67 28.27 0.63 o -5 4 1 7.26 4.72 0.71 o -4 4 1 4.75 2.71 0.22 o -3 4 1 1365.51 1278.32 10.72 o -2 4 1 462.74 437.18 3.83 o -1 4 1 0.20 1.19 0.17 o 0 4 1 3604.94 3692.90 38.79 o 1 4 1 6151.04 6343.14 58.65 o 2 4 1 4440.26 4552.71 61.79 o 3 4 1 123.50 116.26 1.24 o 4 4 1 897.94 825.33 8.40 o 5 4 1 219.04 229.41 2.21 o 6 4 1 1015.20 1069.31 8.95 o 7 4 1 1028.86 1031.33 8.69 o 8 4 1 670.53 669.12 6.63 o 9 4 1 271.12 261.11 3.02 o 10 4 1 281.94 286.86 3.31 o 11 4 1 269.36 270.92 3.22 o 12 4 1 5.85 3.25 0.53 o 13 4 1 2.87 1.23 0.55 o 14 4 1 0.04 -0.35 0.49 o 15 4 1 68.96 71.44 1.79 o -15 5 1 139.74 135.89 3.27 o -14 5 1 3.30 3.73 0.86 o -13 5 1 61.07 57.44 2.01 o -12 5 1 19.71 15.93 0.91 o -11 5 1 70.76 67.40 1.50 o -10 5 1 264.74 254.47 2.92 o -9 5 1 12.22 12.72 0.78 o -8 5 1 3.42 4.55 0.36 o -7 5 1 791.10 795.99 6.93 o -6 5 1 70.95 97.39 1.19 o -5 5 1 22.34 16.50 0.52 o -4 5 1 673.20 689.54 5.97 o -3 5 1 0.01 0.69 0.39 o -2 5 1 42.79 44.73 0.75 o -1 5 1 1229.46 1248.07 13.31 o 0 5 1 996.21 982.54 10.57 o 1 5 1 467.29 457.54 4.49 o 2 5 1 328.34 333.89 3.39 o 3 5 1 2788.84 2859.84 30.77 o 4 5 1 484.27 486.35 4.66 o 5 5 1 6.79 5.32 0.31 o 6 5 1 395.47 355.84 3.29 o 7 5 1 19.33 24.46 1.57 o 8 5 1 313.42 282.57 3.17 o 9 5 1 130.21 125.83 1.79 o 10 5 1 10.99 10.95 0.64 o 11 5 1 48.01 49.46 1.16 o 12 5 1 4.44 4.44 0.86 o 13 5 1 207.26 218.61 3.35 o 14 5 1 9.66 10.34 0.89 o -15 6 1 19.42 18.07 1.35 o -14 6 1 12.98 14.09 1.19 o -13 6 1 2.64 4.34 0.66 o -12 6 1 30.73 30.92 1.12 o -11 6 1 0.36 0.57 0.47 o -10 6 1 128.70 121.10 1.73 o -9 6 1 13.34 13.36 0.65 o -8 6 1 1.08 1.19 0.34 o -7 6 1 1319.30 1343.28 11.43 o -6 6 1 991.02 941.00 8.12 o -5 6 1 690.98 696.63 6.10 o -4 6 1 1.89 1.08 0.24 o -3 6 1 811.67 817.95 7.05 o -2 6 1 1154.15 1074.84 19.25 o -1 6 1 403.00 336.94 5.35 o 0 6 1 30.85 29.34 1.38 o 1 6 1 915.74 969.97 17.15 o 2 6 1 1731.60 1719.72 18.07 o 3 6 1 2.42 0.76 0.55 o 4 6 1 7.47 13.38 0.62 o 5 6 1 0.07 0.38 0.27 o 6 6 1 282.70 272.88 2.66 o 7 6 1 76.94 75.72 1.13 o 8 6 1 181.17 184.61 2.32 o 9 6 1 192.41 192.80 2.46 o 10 6 1 6.66 7.02 0.78 o 11 6 1 39.47 38.69 1.24 o 12 6 1 160.31 159.85 2.67 o 13 6 1 128.20 125.83 2.38 o 14 6 1 63.62 70.08 1.79 o -14 7 1 43.89 46.79 1.83 o -13 7 1 106.51 104.19 2.41 o -12 7 1 18.12 14.13 0.89 o -11 7 1 204.94 207.55 3.11 o -10 7 1 20.42 18.02 0.91 o -9 7 1 226.26 221.75 2.67 o -8 7 1 303.03 308.70 3.08 o -7 7 1 658.16 617.52 5.56 o -6 7 1 582.42 579.30 5.23 o -5 7 1 1972.35 2014.25 16.89 o -4 7 1 9.30 12.32 0.53 o -3 7 1 1214.95 1267.73 11.99 o -2 7 1 128.21 133.74 1.98 o -1 7 1 404.43 416.14 4.89 o 0 7 1 1811.41 1958.93 20.86 o 1 7 1 1689.68 1664.52 21.41 o 2 7 1 235.03 250.76 3.21 o 3 7 1 625.17 570.86 5.46 o 4 7 1 88.93 86.67 1.22 o 5 7 1 111.25 100.99 1.39 o 6 7 1 38.82 44.55 0.92 o 7 7 1 289.14 294.63 2.92 o 8 7 1 205.44 193.86 2.96 o 9 7 1 283.20 278.69 3.80 o 10 7 1 79.47 86.22 1.82 o 11 7 1 213.05 214.95 3.24 o 12 7 1 1.58 2.18 0.68 o 13 7 1 132.26 133.70 3.06 o 14 7 1 2.20 1.03 0.69 o -14 8 1 32.32 38.50 2.59 o -13 8 1 82.55 82.01 1.87 o -12 8 1 15.26 19.31 2.44 o -11 8 1 1.89 1.08 0.52 o -10 8 1 13.23 15.22 0.89 o -9 8 1 111.28 117.79 1.76 o -8 8 1 904.44 907.07 8.01 o -7 8 1 51.75 53.81 1.01 o -6 8 1 15.20 19.00 0.68 o -5 8 1 0.04 -0.36 0.36 o -4 8 1 69.91 69.68 1.20 o -3 8 1 288.84 294.00 3.24 o -2 8 1 221.32 228.12 3.77 o -1 8 1 1.95 1.03 0.44 o 0 8 1 1026.64 1059.46 25.53 o 1 8 1 435.70 442.85 6.23 o 2 8 1 490.60 525.48 5.16 o 3 8 1 101.86 110.85 1.45 o 4 8 1 240.72 223.09 3.37 o 5 8 1 105.60 112.92 1.80 o 6 8 1 173.37 171.59 2.45 o 7 8 1 557.74 565.35 6.42 o 8 8 1 310.92 312.00 4.13 o 9 8 1 239.34 238.68 3.43 o 10 8 1 75.32 79.06 1.76 o 11 8 1 37.22 41.87 1.53 o 12 8 1 56.32 45.41 1.45 o 13 8 1 49.84 52.76 1.57 o -13 9 1 5.85 8.28 0.79 o -12 9 1 69.55 70.38 1.68 o -11 9 1 49.30 54.05 2.84 o -10 9 1 7.17 5.50 0.91 o -9 9 1 1.31 1.74 0.54 o -8 9 1 75.27 71.15 1.32 o 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