#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/11/2221102.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_2221102_Fobs loop_ _publ_author_name 'Hanif, Muhammad' 'Rafiq, Muhammad' 'Saleem, Muhammad' 'Qadeer, Ghulam' 'Wong, Wai-Yeung' _publ_section_title ; 1-(2,6-Dichlorophenyl)indolin-2-one ; _journal_coeditor_code HK2625 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o583 _journal_volume 65 _journal_year 2009 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 105.789 _cell_angle_gamma 90.000 _cell_length_a 7.1412 _cell_length_b 8.0241 _cell_length_c 11.0510 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7504 _[local]_cod_data_source_file hk2625Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21 in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 82.78 _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' 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 -5 0 88.97 97.20 2.37 o 1 -4 0 856.99 897.43 20.56 o 2 -4 0 1073.92 1100.19 24.91 o 1 -3 0 509.93 515.70 11.86 o 3 -3 0 674.85 704.41 10.53 o 4 -3 0 352.74 353.40 7.38 o 3 -2 0 285.02 310.09 7.74 o 4 -2 0 102.93 106.56 1.70 o 5 -2 0 2.94 3.62 0.33 o 6 -2 0 8.02 6.59 0.40 o 2 -1 0 791.53 805.97 12.39 o 3 -1 0 187.11 188.00 2.97 o 4 -1 0 1141.37 1231.30 18.85 o 5 -1 0 43.16 42.80 0.81 o 6 -1 0 80.42 77.56 1.98 o 7 -1 0 16.99 17.92 0.66 o 3 0 0 183.63 202.17 4.28 o 4 0 0 0.00 0.23 0.16 o 6 0 0 19.97 18.48 0.51 o 7 0 0 22.90 22.21 0.79 o 8 0 0 243.31 241.84 5.40 o 9 0 0 33.34 32.75 1.19 o 1 1 0 357.31 366.69 5.61 o 2 1 0 804.32 812.55 12.21 o 3 1 0 190.51 193.69 2.96 o 4 1 0 1165.02 1242.82 19.14 o 5 1 0 40.96 40.15 0.64 o 6 1 0 82.74 82.29 1.51 o 7 1 0 15.15 15.81 0.53 o 8 1 0 13.92 14.30 0.72 o 9 1 0 23.05 24.51 0.99 o 0 2 0 1556.57 1644.14 41.05 o 1 2 0 5749.36 5294.54 190.49 o 3 2 0 274.46 297.16 4.67 o 4 2 0 102.85 104.55 1.41 o 5 2 0 3.70 4.68 0.19 o 6 2 0 8.78 7.39 0.46 o 7 2 0 63.03 63.19 1.29 o 8 2 0 22.37 22.28 0.71 o 1 3 0 496.10 518.66 6.31 o 2 3 0 715.66 773.84 9.35 o 3 3 0 662.35 669.03 8.30 o 4 3 0 350.18 356.80 4.44 o 5 3 0 264.34 253.44 3.25 o 6 3 0 4.47 5.81 0.35 o 7 3 0 22.84 22.21 0.66 o 8 3 0 33.25 34.03 0.92 o 0 4 0 405.34 406.58 6.21 o 1 4 0 867.99 906.22 10.94 o 2 4 0 1071.57 1089.79 13.22 o 3 4 0 45.88 38.63 0.61 o 4 4 0 121.84 125.33 1.45 o 5 4 0 123.63 122.82 1.69 o 6 4 0 250.93 245.97 4.08 o 7 4 0 63.32 63.50 1.36 o 8 4 0 14.29 16.13 0.62 o 1 5 0 89.73 95.62 1.30 o 2 5 0 203.96 215.02 2.74 o 3 5 0 62.67 67.45 0.85 o 4 5 0 569.73 553.06 6.87 o 5 5 0 79.45 76.81 1.16 o 6 5 0 79.21 82.09 1.64 o 7 5 0 33.47 36.16 0.97 o 8 5 0 16.76 15.49 0.99 o 0 6 0 217.97 211.41 3.62 o 1 6 0 163.75 170.18 2.21 o 2 6 0 367.89 356.84 3.84 o 3 6 0 187.72 178.76 2.02 o 4 6 0 30.82 30.53 0.50 o 5 6 0 122.44 124.39 2.03 o 6 6 0 50.17 47.91 1.12 o 7 6 0 73.09 74.95 1.57 o 1 7 0 90.42 95.60 1.38 o 2 7 0 92.70 91.54 1.34 o 4 7 0 0.43 0.78 0.31 o 5 7 0 75.61 73.23 1.15 o 6 7 0 7.70 7.67 0.43 o 0 8 0 84.74 74.40 1.91 o 1 8 0 76.38 81.58 1.44 o 2 8 0 0.80 0.76 0.15 o 3 8 0 52.17 48.60 0.86 o 4 8 0 25.97 23.58 0.55 o 5 8 0 2.79 2.90 0.32 o 6 8 0 37.77 37.56 1.25 o 1 9 0 8.60 9.62 0.42 o 2 9 0 39.53 41.03 0.93 o 3 9 0 18.11 16.66 0.48 o 4 9 0 8.46 7.46 0.35 o 0 10 0 105.03 109.12 2.77 o 1 10 0 37.17 41.68 0.98 o 2 10 0 9.02 8.83 0.42 o 3 10 0 27.65 31.45 0.84 o 0 -7 1 334.19 328.22 7.58 o -1 -6 1 138.60 134.82 3.23 o -1 -5 1 684.35 708.90 16.08 o -2 -4 1 1405.95 1495.23 32.75 o -1 -4 1 192.21 201.84 4.74 o -4 -3 1 251.48 256.99 5.67 o -3 -3 1 154.39 170.12 3.06 o -2 -3 1 343.00 327.83 7.38 o -1 -3 1 2704.36 2785.98 63.98 o 3 -3 1 518.54 528.94 10.94 o -6 -2 1 459.26 461.20 9.75 o -5 -2 1 47.58 49.88 1.25 o -4 -2 1 403.89 412.13 12.09 o -3 -2 1 1304.14 1362.57 20.68 o -2 -2 1 56.65 65.48 1.02 o -1 -2 1 2898.82 2772.41 63.00 o 3 -2 1 1.50 4.61 0.20 o 4 -2 1 129.30 131.59 2.90 o 5 -2 1 166.93 164.80 3.69 o -8 -1 1 25.55 27.54 0.99 o -7 -1 1 27.46 32.68 0.99 o -6 -1 1 39.19 35.58 0.99 o -5 -1 1 231.96 233.83 3.67 o -4 -1 1 664.92 699.24 10.63 o -3 -1 1 574.72 581.76 12.82 o -2 -1 1 185.64 183.93 2.74 o -1 -1 1 1329.29 1291.82 20.13 o 0 -1 1 2194.39 2043.61 47.25 o 2 -1 1 1183.53 1176.49 27.61 o 3 -1 1 282.33 272.54 6.66 o 4 -1 1 315.20 336.72 7.64 o 5 -1 1 254.43 250.01 5.40 o 6 -1 1 29.04 28.40 0.92 o 7 -1 1 56.08 56.27 1.52 o -9 0 1 1.85 2.37 0.40 o -8 0 1 66.12 66.09 1.78 o -7 0 1 142.00 140.55 3.23 o -6 0 1 77.42 71.23 1.78 o -5 0 1 467.00 451.98 9.49 o -4 0 1 79.70 81.59 1.26 o -3 0 1 1404.96 1398.00 23.24 o -2 0 1 2587.98 2594.48 39.37 o -1 0 1 182.44 186.75 2.90 o 2 0 1 221.90 196.30 4.55 o 3 0 1 328.21 316.30 7.31 o 4 0 1 61.63 60.82 1.65 o 5 0 1 0.58 0.74 0.11 o 6 0 1 292.05 292.25 6.33 o 7 0 1 139.60 132.91 3.10 o 8 0 1 17.13 16.80 0.79 o -9 1 1 26.20 25.50 1.05 o -8 1 1 26.11 29.72 1.05 o -7 1 1 27.84 31.28 0.79 o -6 1 1 38.35 34.03 0.79 o -5 1 1 225.35 229.89 3.71 o -4 1 1 664.60 691.89 8.49 o -3 1 1 574.01 579.76 12.78 o -2 1 1 173.67 171.90 3.14 o -1 1 1 1356.53 1312.24 13.71 o 0 1 1 2166.08 2083.26 29.70 o 1 1 1 2954.22 2880.30 56.02 o 2 1 1 1194.43 1226.55 18.19 o 3 1 1 287.89 295.52 4.42 o 4 1 1 311.34 326.98 5.09 o 5 1 1 257.60 254.46 3.98 o 6 1 1 29.42 28.72 0.96 o 7 1 1 58.19 56.74 1.58 o 8 1 1 122.57 129.95 3.16 o -9 2 1 5.92 5.86 0.59 o -8 2 1 141.91 141.02 2.52 o -7 2 1 23.38 22.93 0.65 o -6 2 1 461.36 466.33 7.29 o -5 2 1 44.83 48.82 0.99 o -4 2 1 401.27 403.65 5.05 o -3 2 1 1296.85 1359.53 14.13 o -2 2 1 56.05 61.49 0.84 o 0 2 1 2148.05 2143.29 22.80 o 1 2 1 256.62 258.55 4.68 o 2 2 1 140.99 131.91 1.66 o 3 2 1 0.99 4.56 0.56 o 4 2 1 129.36 132.48 2.34 o 5 2 1 171.60 169.85 2.72 o 6 2 1 17.21 18.59 0.55 o 7 2 1 38.26 35.19 0.85 o 8 2 1 18.04 19.11 0.86 o -8 3 1 6.53 6.56 0.41 o -7 3 1 28.83 28.21 0.76 o -6 3 1 28.10 26.08 0.72 o -5 3 1 120.94 123.57 1.69 o -4 3 1 264.84 273.33 2.92 o -3 3 1 162.54 178.01 1.91 o -2 3 1 334.11 321.54 3.99 o -1 3 1 2730.75 2840.09 29.30 o 0 3 1 287.60 290.88 2.80 o 1 3 1 924.96 927.70 15.71 o 2 3 1 283.65 311.24 3.86 o 3 3 1 512.86 530.48 6.47 o 4 3 1 118.44 108.25 1.82 o 5 3 1 38.28 38.04 0.79 o 6 3 1 23.87 22.48 0.65 o 7 3 1 217.57 216.66 3.69 o 8 3 1 17.59 18.72 1.15 o -8 4 1 25.59 25.17 0.78 o -7 4 1 114.59 113.04 2.10 o -6 4 1 14.95 13.12 0.47 o -5 4 1 264.91 269.63 3.46 o -4 4 1 229.87 234.13 2.68 o -3 4 1 72.90 71.71 1.29 o -2 4 1 1377.29 1427.90 17.86 o -1 4 1 199.67 203.42 2.20 o 0 4 1 711.16 734.16 6.98 o 1 4 1 915.96 973.12 12.39 o 2 4 1 192.23 206.73 2.62 o 3 4 1 163.21 166.36 2.31 o 4 4 1 66.97 63.68 1.19 o 5 4 1 13.60 13.14 0.46 o 6 4 1 133.91 132.42 2.38 o 7 4 1 30.35 31.88 0.87 o 8 4 1 19.49 22.03 0.74 o -8 5 1 4.36 4.40 0.41 o -7 5 1 14.57 13.05 0.52 o -6 5 1 65.59 67.78 1.39 o -5 5 1 95.22 85.76 1.27 o -4 5 1 21.64 24.92 0.41 o -3 5 1 112.00 109.36 1.27 o -2 5 1 185.29 181.55 2.00 o -1 5 1 689.95 703.71 7.37 o 0 5 1 141.92 135.26 1.55 o 1 5 1 40.97 34.76 0.58 o 2 5 1 885.64 864.28 10.50 o 3 5 1 45.94 43.47 0.72 o 4 5 1 31.62 31.84 0.67 o 5 5 1 26.95 27.06 0.55 o 6 5 1 48.48 52.28 1.15 o 7 5 1 10.71 9.54 0.51 o -7 6 1 29.27 29.27 0.87 o -6 6 1 61.72 60.38 1.31 o -5 6 1 146.13 136.45 1.90 o -4 6 1 24.63 24.79 0.53 o -3 6 1 218.18 205.79 3.33 o -2 6 1 335.58 345.63 3.72 o -1 6 1 135.08 133.19 1.78 o 0 6 1 100.82 94.50 1.30 o 1 6 1 27.15 25.23 0.49 o 2 6 1 34.04 35.88 0.64 o 3 6 1 291.72 276.05 3.53 o 4 6 1 174.33 172.05 4.24 o 5 6 1 128.92 123.94 1.77 o 6 6 1 61.98 64.09 1.36 o 7 6 1 43.05 43.70 1.11 o -7 7 1 3.08 3.10 0.46 o -6 7 1 6.00 6.35 0.41 o -5 7 1 3.56 3.00 0.33 o -4 7 1 109.88 108.94 1.33 o -3 7 1 153.63 153.24 2.07 o -2 7 1 437.50 427.91 5.33 o -1 7 1 139.68 125.89 1.73 o 0 7 1 330.10 318.20 4.80 o 1 7 1 86.53 80.83 1.19 o 2 7 1 55.80 55.08 0.89 o 3 7 1 88.50 83.96 1.26 o 4 7 1 50.42 52.34 0.77 o 5 7 1 14.54 13.16 0.41 o 6 7 1 7.43 7.05 0.46 o -6 8 1 46.69 45.69 1.12 o -5 8 1 10.15 11.97 0.49 o -4 8 1 122.68 117.75 2.50 o -3 8 1 18.29 17.74 0.45 o -2 8 1 30.96 27.14 0.55 o -1 8 1 75.54 75.09 1.35 o 0 8 1 52.56 48.60 0.98 o 1 8 1 66.10 62.24 1.01 o 2 8 1 15.91 15.10 0.42 o 3 8 1 2.12 1.88 0.44 o 4 8 1 51.18 50.97 0.90 o 5 8 1 14.34 15.01 0.45 o -5 9 1 13.00 12.85 0.55 o -4 9 1 19.52 22.83 0.71 o -3 9 1 155.79 157.07 2.84 o -2 9 1 10.22 10.15 0.42 o -1 9 1 0.66 0.55 0.40 o 0 9 1 61.44 63.89 1.26 o 1 9 1 17.64 17.56 0.79 o 2 9 1 11.90 11.39 0.39 o 3 9 1 7.31 7.65 0.34 o 4 9 1 41.82 42.34 0.83 o -3 10 1 4.12 4.27 0.40 o -2 10 1 8.18 8.34 0.42 o -1 10 1 3.07 3.36 0.33 o 0 10 1 34.40 34.76 0.89 o 1 10 1 10.35 9.95 0.47 o 2 10 1 17.52 19.93 0.65 o 3 10 1 7.47 9.25 0.59 o 2 -9 2 38.90 36.70 1.38 o 1 -8 2 71.34 71.17 2.11 o -1 -6 2 174.55 173.63 4.09 o 0 -6 2 257.38 245.99 6.06 o -2 -5 2 88.05 85.93 2.04 o -1 -5 2 93.46 105.23 2.50 o 0 -5 2 57.31 54.82 1.52 o -3 -4 2 269.91 280.91 6.33 o -2 -4 2 593.04 658.56 14.83 o -1 -4 2 958.76 976.90 22.40 o -4 -3 2 526.47 534.31 8.10 o -3 -3 2 130.72 134.08 4.65 o -2 -3 2 165.40 165.40 3.82 o 0 -3 2 175.72 181.08 4.22 o -6 -2 2 112.06 109.58 2.57 o -5 -2 2 42.54 47.11 1.28 o -4 -2 2 53.49 56.48 1.00 o -3 -2 2 18.25 16.48 0.37 o -2 -2 2 501.04 489.54 7.43 o 0 -2 2 2210.41 2128.42 48.83 o 5 -2 2 62.34 60.76 1.52 o -8 -1 2 93.02 89.88 2.24 o -7 -1 2 141.43 135.09 3.10 o -6 -1 2 309.42 306.67 4.85 o -5 -1 2 247.72 240.28 3.76 o -4 -1 2 677.15 697.61 10.63 o -3 -1 2 1134.41 1173.73 23.06 o -2 -1 2 1072.82 1037.45 21.88 o -1 -1 2 453.05 462.91 10.68 o 0 -1 2 169.24 169.35 3.95 o 3 -1 2 722.17 735.32 16.41 o 4 -1 2 577.87 553.26 12.65 o 6 -1 2 52.02 53.38 1.38 o 7 -1 2 69.25 66.09 1.78 o -9 0 2 68.20 66.16 1.85 o -8 0 2 32.28 35.12 1.12 o -6 0 2 20.32 19.99 0.53 o -5 0 2 1.11 1.47 0.16 o -4 0 2 0.17 2.11 0.14 o -3 0 2 75.88 101.08 2.24 o -2 0 2 6531.02 6295.34 191.52 o -1 0 2 650.72 678.26 10.40 o 0 0 2 206.47 198.61 4.61 o 1 0 2 652.36 650.78 14.83 o 2 0 2 125.04 109.32 2.64 o 3 0 2 1.34 2.11 0.26 o 4 0 2 345.72 337.78 7.84 o 5 0 2 426.51 418.29 6.42 o 6 0 2 343.53 345.95 7.45 o 7 0 2 3.18 3.16 0.40 o 8 0 2 5.12 5.67 0.53 o -9 1 2 22.87 23.79 0.99 o -8 1 2 94.32 88.78 1.72 o -7 1 2 139.63 132.54 2.32 o -6 1 2 311.41 305.93 5.11 o -5 1 2 237.54 231.62 3.78 o -4 1 2 692.84 692.42 9.72 o -3 1 2 1105.68 1104.05 13.64 o -2 1 2 1072.59 1073.33 12.98 o -1 1 2 457.73 469.63 4.92 o 0 1 2 165.45 169.31 2.08 o 1 1 2 420.99 400.59 4.44 o 2 1 2 2624.30 2662.19 33.36 o 3 1 2 703.26 712.59 10.91 o 4 1 2 575.32 551.76 8.41 o 5 1 2 393.48 384.59 5.95 o 6 1 2 53.41 46.72 1.58 o 7 1 2 69.87 68.27 1.85 o 8 1 2 37.63 41.58 1.38 o -9 2 2 3.23 3.56 0.53 o -8 2 2 120.48 116.41 2.18 o -7 2 2 50.65 53.93 1.15 o -6 2 2 115.85 115.05 2.02 o -5 2 2 39.76 43.01 0.90 o -4 2 2 56.33 58.71 0.83 o -3 2 2 19.19 17.20 0.25 o -2 2 2 507.40 484.04 5.10 o -1 2 2 467.81 475.57 7.23 o 0 2 2 2242.22 2172.72 26.02 o 1 2 2 570.76 590.83 7.18 o 2 2 2 396.05 400.36 6.14 o 3 2 2 405.97 426.03 8.03 o 4 2 2 538.10 552.94 8.45 o 5 2 2 62.32 61.39 1.14 o 6 2 2 497.72 486.18 11.47 o 7 2 2 8.54 9.41 0.46 o 8 2 2 58.47 58.91 1.71 o -9 3 2 92.74 93.64 2.90 o -8 3 2 25.30 23.47 0.92 o -7 3 2 76.95 73.21 1.45 o -6 3 2 163.46 149.91 2.57 o -5 3 2 125.79 118.71 2.50 o -4 3 2 540.08 527.26 5.58 o -3 3 2 137.68 136.05 1.50 o -2 3 2 169.22 165.46 1.81 o -1 3 2 29.24 29.04 0.42 o 0 3 2 176.89 179.31 1.93 o 1 3 2 41.30 43.48 0.80 o 2 3 2 832.64 885.28 10.72 o 3 3 2 52.87 45.15 0.87 o 4 3 2 571.04 563.02 8.66 o 5 3 2 9.64 9.07 0.33 o 6 3 2 79.57 73.01 2.17 o 7 3 2 30.53 32.76 0.85 o 8 3 2 14.43 15.84 0.62 o -8 4 2 15.70 16.66 0.62 o -7 4 2 98.24 92.46 1.78 o -6 4 2 36.37 32.29 0.81 o -5 4 2 11.62 13.51 0.46 o -4 4 2 28.75 30.17 0.46 o -3 4 2 274.24 273.07 2.95 o -2 4 2 581.29 651.91 7.94 o -1 4 2 970.34 991.39 10.30 o 0 4 2 2.62 3.88 0.12 o 1 4 2 386.80 354.39 3.87 o 2 4 2 11.19 8.57 0.28 o 3 4 2 39.40 35.51 0.60 o 4 4 2 49.03 43.71 0.89 o 5 4 2 113.85 111.59 2.64 o 6 4 2 51.66 45.27 1.58 o 7 4 2 197.45 198.74 3.45 o 8 4 2 9.27 10.61 0.86 o -8 5 2 74.54 80.25 1.68 o -7 5 2 0.21 0.49 0.22 o -6 5 2 88.72 82.44 1.59 o -5 5 2 287.02 274.41 4.45 o -4 5 2 171.81 162.64 1.83 o -3 5 2 198.26 188.09 2.43 o -2 5 2 88.02 82.96 0.98 o -1 5 2 91.11 98.45 1.14 o 0 5 2 57.97 54.50 0.81 o 1 5 2 315.05 325.33 4.06 o 2 5 2 14.36 15.12 0.36 o 3 5 2 386.28 403.32 5.02 o 4 5 2 4.10 4.78 0.32 o 5 5 2 51.33 49.99 1.71 o 6 5 2 66.67 67.00 1.41 o 7 5 2 11.03 9.16 0.49 o -7 6 2 0.72 0.31 0.53 o -6 6 2 185.86 178.73 3.10 o -5 6 2 178.48 183.80 3.12 o -4 6 2 208.61 199.84 2.24 o -3 6 2 78.00 75.70 1.11 o -2 6 2 472.92 474.44 5.05 o -1 6 2 168.93 167.03 2.47 o 0 6 2 260.92 257.05 3.82 o 1 6 2 0.10 -0.10 0.12 o 2 6 2 151.72 143.54 1.94 o 3 6 2 126.98 123.61 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