#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017533.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_2017533_Fobs loop_ _publ_author_name 'Becerra, Diana' 'Insuasty, Braulio' 'Cobo, Justo' 'Glidewell, Christopher' _publ_section_title ; Hydrogen-bonding patterns in 3-alkyl-3-hydroxyindolin-2-ones ; _journal_coeditor_code SQ3233 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o79 _journal_page_last o86 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 99.690 _cell_angle_beta 101.510 _cell_angle_gamma 96.700 _cell_length_a 7.0160 _cell_length_b 7.7349 _cell_length_c 13.0520 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.7966 _cod_data_source_file sq3233Vsup6.hkl _cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' DB24' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.95 _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, -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 0 0 92.57 71.89 3.98 o 2 0 0 1949.12 1899.49 36.56 o 3 0 0 968.75 1023.01 22.30 o 4 0 0 1817.11 1770.32 36.97 o 5 0 0 437.25 433.86 15.16 o 6 0 0 1270.73 1295.78 31.90 o 7 0 0 117.00 87.95 20.16 o 8 0 0 27.09 12.33 33.28 o -8 1 0 4.47 10.60 34.03 o -7 1 0 173.68 185.62 17.97 o -6 1 0 54.14 68.49 10.26 o -5 1 0 537.61 535.66 17.20 o -4 1 0 594.77 617.30 18.22 o -3 1 0 1767.72 1743.27 34.70 o -2 1 0 1016.83 930.63 20.58 o 0 1 0 89.36 53.98 5.97 o 1 1 0 1289.23 1188.34 23.38 o 2 1 0 995.70 888.88 19.22 o 3 1 0 983.23 918.47 21.02 o 4 1 0 1153.33 1166.29 26.99 o 5 1 0 81.00 77.15 9.69 o 6 1 0 11.37 2.02 12.05 o 7 1 0 0.41 19.58 20.36 o 8 1 0 135.06 282.41 66.47 o -8 2 0 0.94 -31.27 31.27 o -7 2 0 223.41 217.20 18.45 o -6 2 0 4.77 -8.15 9.71 o -5 2 0 668.52 672.40 21.16 o -4 2 0 64.49 58.51 6.69 o -3 2 0 4312.56 4299.42 96.17 o -2 2 0 1114.23 1131.28 24.14 o -1 2 0 8569.62 9189.83 126.89 o 0 2 0 216.50 235.73 5.69 o 1 2 0 2247.26 2143.80 35.11 o 2 2 0 711.48 680.99 15.01 o 3 2 0 1152.23 1139.44 35.64 o 4 2 0 638.57 663.00 18.86 o 5 2 0 383.96 364.92 17.46 o 6 2 0 71.64 83.28 17.32 o 7 2 0 193.72 220.07 24.72 o 8 2 0 183.38 203.17 66.05 o -8 3 0 479.77 509.36 81.05 o -7 3 0 1.58 -0.30 21.14 o -6 3 0 462.46 422.07 17.69 o -5 3 0 330.82 307.34 11.80 o -4 3 0 179.25 135.60 9.44 o -3 3 0 817.21 839.61 22.34 o -2 3 0 1916.80 2028.34 33.19 o -1 3 0 1301.57 1385.07 23.16 o 0 3 0 1307.28 1435.26 25.18 o 1 3 0 4035.27 4145.05 66.51 o 2 3 0 156.33 154.86 6.60 o 3 3 0 201.19 166.66 7.77 o 4 3 0 655.34 669.27 20.68 o 5 3 0 553.48 587.86 19.94 o 6 3 0 3.68 19.51 17.00 o 7 3 0 347.18 450.35 51.46 o -8 4 0 5.20 44.17 43.39 o -7 4 0 30.21 50.76 21.62 o -6 4 0 951.98 939.73 32.27 o -5 4 0 2.99 9.64 12.36 o -4 4 0 1639.51 1837.61 44.22 o -3 4 0 0.21 4.14 6.52 o -2 4 0 1014.67 997.93 18.98 o -1 4 0 1565.31 1746.48 29.56 o 0 4 0 1079.11 1170.26 22.07 o 1 4 0 26.72 22.34 5.23 o 2 4 0 3212.29 3387.85 57.07 o 3 4 0 157.63 149.62 8.56 o 4 4 0 756.83 753.60 21.37 o 5 4 0 473.84 462.46 21.95 o 6 4 0 225.63 257.36 37.44 o 7 4 0 212.40 263.77 43.22 o -7 5 0 56.54 69.02 26.30 o -6 5 0 54.99 21.48 17.50 o -5 5 0 20.21 39.24 14.14 o -4 5 0 1324.49 1411.00 37.18 o -3 5 0 514.31 522.66 16.77 o -2 5 0 713.06 703.82 15.29 o -1 5 0 20.84 11.49 4.35 o 0 5 0 1495.15 1625.62 31.59 o 1 5 0 7.72 6.88 6.81 o 2 5 0 866.66 815.58 19.50 o 3 5 0 44.90 46.09 8.84 o 4 5 0 118.87 118.64 13.93 o 5 5 0 16.06 -21.15 25.26 o 6 5 0 202.45 185.43 30.02 o -7 6 0 394.48 431.48 35.02 o -6 6 0 27.73 -7.00 20.06 o -5 6 0 125.59 135.20 17.31 o -4 6 0 355.09 310.29 19.49 o -3 6 0 657.02 690.08 19.27 o -2 6 0 210.43 185.90 8.98 o -1 6 0 627.45 642.55 15.12 o 0 6 0 120.10 110.86 8.31 o 1 6 0 1350.62 1453.83 34.07 o 2 6 0 225.50 214.93 12.18 o 3 6 0 916.05 904.57 23.60 o 4 6 0 225.73 193.08 19.89 o 5 6 0 324.61 248.83 22.37 o -6 7 0 72.08 46.42 23.55 o -5 7 0 66.23 80.31 19.43 o -4 7 0 33.70 46.76 21.46 o -3 7 0 92.36 77.06 9.90 o -2 7 0 610.86 616.19 16.64 o -1 7 0 470.75 474.06 15.79 o 0 7 0 6.47 2.56 10.28 o 1 7 0 430.51 413.42 16.88 o 2 7 0 159.38 137.95 16.99 o 3 7 0 316.76 310.22 20.18 o 4 7 0 13.47 15.74 21.11 o -5 8 0 237.61 290.10 43.17 o -4 8 0 364.29 306.50 40.33 o -3 8 0 372.50 349.93 22.81 o -2 8 0 326.57 333.50 17.65 o -1 8 0 178.98 191.51 15.30 o 0 8 0 306.69 299.77 15.26 o 1 8 0 985.47 949.24 28.12 o 2 8 0 286.97 294.37 24.79 o 3 8 0 286.50 231.25 34.09 o -4 9 0 166.12 106.63 40.44 o -3 9 0 21.46 -20.09 20.26 o -2 9 0 299.98 236.25 25.14 o -1 9 0 7.84 1.18 21.03 o 0 9 0 355.89 378.41 25.08 o 1 9 0 120.85 87.44 20.42 o -1 -9 1 40.12 31.02 21.41 o 0 -9 1 164.68 159.35 23.15 o 1 -9 1 26.74 34.10 21.91 o 2 -9 1 68.51 77.61 29.02 o 3 -9 1 251.42 266.91 29.17 o 4 -9 1 9.56 -14.33 21.92 o -3 -8 1 18.69 -18.95 22.98 o -2 -8 1 233.63 191.93 24.08 o -1 -8 1 2.04 -1.06 11.47 o 0 -8 1 351.31 388.23 19.64 o 1 -8 1 3.01 -3.04 12.51 o 2 -8 1 178.33 158.44 17.18 o 3 -8 1 31.71 -3.55 14.92 o 4 -8 1 259.05 266.04 23.99 o 5 -8 1 149.23 160.75 58.35 o -5 -7 1 388.01 299.14 33.15 o -4 -7 1 130.10 104.54 26.90 o -3 -7 1 582.39 588.13 26.08 o -2 -7 1 42.56 49.35 15.25 o -1 -7 1 907.46 978.68 26.64 o 0 -7 1 118.68 100.71 10.94 o 1 -7 1 136.27 115.55 10.27 o 2 -7 1 735.17 723.00 20.51 o 3 -7 1 648.60 632.19 21.51 o 4 -7 1 429.70 447.21 27.62 o 5 -7 1 78.19 88.09 24.35 o 6 -7 1 289.28 241.26 32.63 o -5 -6 1 175.62 153.89 19.89 o -4 -6 1 188.43 140.16 16.56 o -3 -6 1 204.22 186.02 11.27 o -2 -6 1 19.29 24.59 10.09 o -1 -6 1 2759.44 3012.05 61.81 o 0 -6 1 15.01 11.11 5.61 o 1 -6 1 529.90 531.70 14.53 o 2 -6 1 112.76 115.17 7.89 o 3 -6 1 52.66 80.98 11.59 o 4 -6 1 869.03 865.80 32.04 o 5 -6 1 252.07 256.04 20.92 o 6 -6 1 6.38 12.81 19.52 o 7 -6 1 172.66 136.35 47.97 o -6 -5 1 329.24 332.39 32.53 o -5 -5 1 396.80 375.06 26.25 o -4 -5 1 746.56 714.68 20.11 o -3 -5 1 1314.95 1328.88 28.60 o -2 -5 1 34.81 41.91 6.63 o -1 -5 1 506.81 525.61 14.86 o 0 -5 1 275.96 261.27 10.02 o 1 -5 1 2539.03 2819.46 48.16 o 2 -5 1 385.78 413.88 11.40 o 3 -5 1 900.00 911.17 19.53 o 4 -5 1 51.46 44.29 11.79 o 5 -5 1 646.03 661.30 31.35 o 6 -5 1 84.46 90.89 21.02 o 7 -5 1 78.20 67.47 27.18 o -7 -4 1 5.90 40.66 41.45 o -6 -4 1 594.54 691.59 34.73 o -5 -4 1 189.35 207.46 15.64 o -4 -4 1 633.01 624.18 18.33 o -3 -4 1 14.58 9.62 7.46 o -2 -4 1 3856.85 4111.84 67.72 o -1 -4 1 1.73 7.88 5.04 o 0 -4 1 1334.03 1367.04 26.19 o 1 -4 1 1313.60 1407.82 24.13 o 2 -4 1 372.69 378.53 8.97 o 3 -4 1 353.83 365.53 11.53 o 4 -4 1 427.18 420.48 15.24 o 5 -4 1 448.05 448.90 19.05 o 6 -4 1 243.99 245.76 22.30 o 7 -4 1 108.96 109.13 21.44 o 8 -4 1 61.51 104.33 46.58 o -7 -3 1 200.46 251.27 37.59 o -6 -3 1 383.04 406.01 25.90 o -5 -3 1 14.58 18.10 11.81 o -4 -3 1 543.67 544.66 18.77 o -3 -3 1 1268.17 1302.01 31.18 o -2 -3 1 1068.69 1075.19 27.56 o -1 -3 1 637.68 678.83 13.62 o 0 -3 1 660.47 679.04 14.92 o 1 -3 1 7.05 2.36 3.21 o 2 -3 1 734.29 713.91 13.00 o 3 -3 1 501.13 560.02 12.33 o 4 -3 1 388.66 409.28 14.05 o 5 -3 1 70.05 62.38 8.95 o 6 -3 1 475.63 434.67 24.65 o 7 -3 1 86.31 79.11 23.37 o 8 -3 1 157.81 191.95 67.88 o -8 -2 1 14.58 49.26 40.31 o -7 -2 1 310.46 316.70 33.03 o -6 -2 1 168.94 181.12 18.42 o -5 -2 1 3628.09 3824.57 76.56 o -4 -2 1 134.49 132.90 9.15 o -3 -2 1 2202.82 2171.93 43.91 o -2 -2 1 2457.68 2409.95 63.98 o -1 -2 1 699.87 716.02 13.91 o 0 -2 1 2204.74 2536.34 44.74 o 1 -2 1 9092.13 10091.15 148.28 o 2 -2 1 3649.58 3845.76 64.35 o 3 -2 1 104.21 86.14 6.11 o 4 -2 1 1414.27 1437.94 27.87 o 5 -2 1 191.46 193.69 9.07 o 6 -2 1 1559.98 1519.31 36.76 o 7 -2 1 36.92 -11.23 15.35 o 8 -2 1 254.02 220.40 32.17 o -8 -1 1 208.51 320.77 43.54 o -7 -1 1 295.68 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1654.05 1556.05 37.97 o -3 1 1 233.92 258.25 10.81 o -2 1 1 3885.20 3862.44 121.38 o -1 1 1 1545.99 1428.49 36.09 o 0 1 1 2815.52 2629.10 64.03 o 1 1 1 43.32 43.61 3.14 o 2 1 1 3504.07 3577.63 67.27 o 3 1 1 778.64 741.64 18.34 o 4 1 1 1437.40 1475.97 45.25 o 5 1 1 98.06 94.21 11.12 o 6 1 1 1296.60 1373.71 46.79 o 7 1 1 304.19 294.59 25.66 o 8 1 1 120.77 122.99 35.48 o -8 2 1 3.81 1.74 26.67 o -7 2 1 196.59 184.70 21.31 o -6 2 1 92.88 102.30 16.15 o -5 2 1 925.20 892.08 29.04 o -4 2 1 41.00 32.60 7.81 o -3 2 1 2239.69 2436.14 56.60 o -2 2 1 212.57 222.79 8.15 o -1 2 1 4267.87 4638.32 70.73 o 0 2 1 1006.29 1021.13 18.89 o 1 2 1 374.17 368.25 8.41 o 2 2 1 4388.54 4632.77 77.92 o 3 2 1 1149.03 1112.91 27.08 o 4 2 1 984.33 1025.96 31.12 o 5 2 1 218.82 214.15 14.46 o 6 2 1 1485.78 1579.76 42.50 o 7 2 1 24.84 56.62 23.74 o -8 3 1 24.03 -11.58 56.13 o -7 3 1 264.79 289.01 46.23 o -6 3 1 0.60 1.80 13.12 o -5 3 1 751.98 771.20 28.07 o -4 3 1 172.59 187.26 11.54 o -3 3 1 2171.49 2190.44 49.09 o 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127.81 9.66 o 2 5 1 406.80 395.21 13.05 o 3 5 1 530.02 532.35 15.45 o 4 5 1 784.75 789.52 21.96 o 5 5 1 325.19 307.59 28.08 o 6 5 1 145.02 164.05 36.31 o -7 6 1 89.77 81.57 42.24 o -6 6 1 188.03 161.06 30.11 o -5 6 1 250.80 250.44 20.46 o -4 6 1 553.20 569.70 23.49 o -3 6 1 278.31 275.79 12.85 o -2 6 1 935.40 974.89 22.15 o -1 6 1 43.93 34.64 7.15 o 0 6 1 755.85 775.30 18.44 o 1 6 1 10.67 3.40 8.43 o 2 6 1 656.69 692.60 20.93 o 3 6 1 3.28 1.32 10.86 o 4 6 1 133.50 147.93 16.01 o 5 6 1 202.95 187.23 30.36 o -6 7 1 1.65 5.84 23.60 o -5 7 1 96.52 125.75 27.98 o -4 7 1 0.56 5.57 25.44 o -3 7 1 1208.74 1150.58 28.96 o -2 7 1 137.00 130.03 10.20 o -1 7 1 782.94 798.96 18.90 o 0 7 1 162.38 141.76 12.76 o 1 7 1 98.15 119.35 12.91 o 2 7 1 818.08 810.22 27.59 o 3 7 1 439.98 391.33 24.24 o 4 7 1 174.88 169.79 39.78 o -5 8 1 829.95 706.48 61.10 o -4 8 1 19.18 42.14 31.17 o -3 8 1 6.02 -2.42 11.04 o -2 8 1 28.84 6.18 12.75 o -1 8 1 167.25 172.15 13.12 o 0 8 1 117.45 107.02 12.66 o 1 8 1 29.75 23.05 13.28 o 2 8 1 33.43 13.38 18.27 o 3 8 1 39.92 27.93 30.93 o -3 9 1 16.33 40.21 21.56 o -2 9 1 140.49 164.41 22.76 o -1 9 1 306.35 331.43 27.84 o 0 9 1 350.21 329.80 28.17 o 1 9 1 29.97 52.16 29.04 o -2 -9 2 2.13 -5.88 24.29 o -1 -9 2 279.14 301.65 29.42 o 0 -9 2 12.16 -3.75 17.25 o 1 -9 2 587.62 594.02 38.68 o 2 -9 2 211.24 161.44 27.02 o 3 -9 2 338.72 343.39 30.86 o 4 -9 2 12.05 8.91 24.30 o -3 -8 2 50.75 29.74 21.61 o -2 -8 2 267.39 244.84 21.45 o -1 -8 2 412.38 435.21 24.37 o 0 -8 2 426.22 416.50 22.04 o 1 -8 2 41.80 38.18 13.07 o 2 -8 2 247.88 279.79 19.88 o 3 -8 2 251.29 260.62 21.98 o 4 -8 2 155.50 130.74 18.68 o 5 -8 2 91.13 122.08 112.59 o -5 -7 2 8.31 26.54 28.52 o -4 -7 2 226.36 193.56 21.47 o -3 -7 2 21.09 24.75 14.08 o -2 -7 2 274.10 281.99 17.29 o -1 -7 2 759.84 795.32 23.66 o 0 -7 2 902.77 899.15 23.86 o 1 -7 2 193.37 180.69 12.43 o 2 -7 2 240.25 259.66 12.20 o 3 -7 2 273.39 261.30 15.92 o 4 -7 2 258.89 259.66 22.31 o 5 -7 2 25.80 -21.99 24.94 o 6 -7 2 134.36 124.14 39.69 o -6 -6 2 38.23 9.40 33.65 o -5 -6 2 472.97 468.88 28.01 o -4 -6 2 494.36 474.34 27.59 o -3 -6 2 631.34 654.02 18.82 o -2 -6 2 255.46 266.16 12.33 o -1 -6 2 178.14 189.71 11.90 o 0 -6 2 609.50 659.30 18.28 o 1 -6 2 1029.77 1062.73 22.77 o 2 -6 2 867.08 928.64 21.19 o 3 -6 2 266.28 260.09 11.81 o 4 -6 2 528.41 524.30 16.58 o 5 -6 2 34.85 20.29 14.18 o 6 -6 2 595.74 570.59 29.74 o 7 -6 2 48.34 74.87 28.40 o -6 -5 2 141.08 98.96 32.34 o -5 -5 2 66.23 68.98 12.25 o -4 -5 2 244.28 219.40 14.31 o -3 -5 2 185.51 179.03 9.30 o -2 -5 2 56.05 60.08 6.86 o -1 -5 2 990.69 1041.77 23.76 o 0 -5 2 82.33 59.38 6.62 o 1 -5 2 178.79 178.82 8.16 o 2 -5 2 94.59 93.91 7.18 o 3 -5 2 901.97 934.30 19.26 o 4 -5 2 30.77 40.35 11.42 o 5 -5 2 650.20 709.25 27.24 o 6 -5 2 64.41 44.17 21.39 o 7 -5 2 115.97 165.57 26.40 o -7 -4 2 222.49 120.59 35.95 o -6 -4 2 214.54 220.84 23.82 o -5 -4 2 107.50 113.95 12.72 o -4 -4 2 1306.78 1356.93 32.14 o -3 -4 2 1153.00 1143.92 29.00 o -2 -4 2 394.79 395.72 10.84 o -1 -4 2 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