#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017540.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_2017540_Fobs loop_ _publ_author_name 'Mehta, Goverdhan' 'Sen, Saikat' _publ_section_title ; Modulating the preferred O---H···O hydrogen-bonding motif in a conformationally constrained environment through hydroxy-group derivatization ; _journal_coeditor_code TR3062 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o59 _journal_page_last o63 _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 92.219 _cell_angle_gamma 90.000 _cell_length_a 16.2457 _cell_length_b 11.1671 _cell_length_c 11.8290 _exptl_crystal_F_000 872.00 _reflns_d_resolution_high 0.8501 _[local]_cod_data_source_file tr3062VIsup4.hkl _[local]_cod_data_source_block VI #BEGIN Tags that were not found in dictionaries: _shelx_title ' dibenz1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.49 _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 3 0 0 7433.39 6686.06 139.78 o 4 0 0 144.48 104.75 19.23 o 5 0 0 5339.33 4977.38 100.63 o 6 0 0 1531.59 1509.21 49.07 o 7 0 0 189.57 221.87 25.11 o 8 0 0 650.08 637.61 35.51 o 9 0 0 342.64 370.95 31.51 o 10 0 0 267.27 331.96 41.84 o 11 0 0 385.91 437.62 37.54 o 12 0 0 11.89 10.92 38.35 o 13 0 0 86.21 154.67 48.34 o 14 0 0 339.41 394.52 59.08 o 15 0 0 3.27 -30.54 66.28 o 16 0 0 3.55 55.90 72.39 o 17 0 0 10.57 -69.03 68.73 o 18 0 0 11.85 -9.16 79.11 o 19 0 0 2.02 -0.61 76.97 o 3 1 0 1124.08 1113.43 24.11 o 4 1 0 102.07 105.07 13.41 o 5 1 0 22.35 11.62 15.14 o 6 1 0 1422.56 1481.76 36.91 o 7 1 0 2161.65 2286.69 49.95 o 8 1 0 57.48 54.72 17.98 o 9 1 0 2196.41 2358.35 54.48 o 10 1 0 201.68 235.87 25.18 o 11 1 0 41.05 40.54 20.58 o 12 1 0 30.38 -4.35 22.30 o 13 1 0 196.35 195.01 36.61 o 14 1 0 0.02 25.31 34.91 o 15 1 0 6.03 -24.23 35.49 o 16 1 0 30.78 36.58 69.42 o 17 1 0 1.94 -9.69 41.59 o 18 1 0 10.85 -25.58 52.26 o 19 1 0 0.62 -2.58 71.02 o 0 2 0 189.65 164.22 13.96 o 1 2 0 11020.08 11039.48 145.34 o 2 2 0 4667.97 4538.05 67.49 o 3 2 0 31150.31 29831.49 422.82 o 4 2 0 1023.65 1072.49 29.54 o 5 2 0 95.34 126.12 17.38 o 6 2 0 1.33 -15.75 16.28 o 7 2 0 367.07 369.14 31.42 o 9 2 0 38.07 -0.86 19.53 o 10 2 0 214.64 214.45 25.79 o 11 2 0 334.69 400.87 30.45 o 12 2 0 176.62 144.63 31.95 o 13 2 0 191.69 180.69 40.16 o 14 2 0 0.82 5.99 35.11 o 15 2 0 119.08 94.37 44.35 o 16 2 0 27.52 37.43 40.28 o 17 2 0 7.88 -4.34 42.68 o 18 2 0 32.96 -12.10 44.96 o 1 3 0 112.04 108.42 11.09 o 2 3 0 158.17 150.36 15.37 o 3 3 0 9171.74 9289.37 150.48 o 4 3 0 269.92 295.07 19.37 o 5 3 0 319.36 305.62 23.18 o 6 3 0 406.19 469.14 25.69 o 7 3 0 288.73 317.55 24.24 o 8 3 0 97.15 74.13 20.57 o 9 3 0 0.96 -4.66 19.46 o 10 3 0 31.67 19.64 23.85 o 11 3 0 0.30 7.70 24.87 o 12 3 0 2.14 0.14 29.43 o 13 3 0 43.08 76.69 70.13 o 14 3 0 37.33 44.85 46.18 o 15 3 0 4.79 -36.94 90.26 o 16 3 0 66.59 109.73 47.29 o 17 3 0 49.70 124.44 48.53 o 18 3 0 2.91 45.55 47.59 o 0 4 0 1156.25 1252.11 50.77 o 1 4 0 1812.92 1836.09 38.27 o 2 4 0 1215.45 1180.34 30.55 o 3 4 0 154.48 169.80 16.82 o 4 4 0 458.85 421.91 21.56 o 5 4 0 135.36 141.68 18.69 o 6 4 0 114.85 119.50 20.64 o 7 4 0 197.55 212.80 22.98 o 8 4 0 123.58 107.85 25.89 o 9 4 0 10.75 -17.77 24.96 o 10 4 0 119.43 115.76 30.55 o 11 4 0 275.23 277.48 43.97 o 12 4 0 627.88 654.19 69.24 o 13 4 0 71.10 72.33 39.25 o 14 4 0 129.00 117.66 51.29 o 15 4 0 6.84 -37.04 46.54 o 16 4 0 0.06 -52.84 57.88 o 17 4 0 5.40 19.90 57.82 o 18 4 0 14.20 13.86 48.16 o 1 5 0 819.49 856.64 31.39 o 2 5 0 1264.94 1261.18 35.80 o 3 5 0 509.19 524.63 24.81 o 4 5 0 238.25 294.94 20.92 o 5 5 0 8.09 17.99 18.24 o 6 5 0 884.43 914.86 36.06 o 7 5 0 2.79 -5.84 19.40 o 8 5 0 488.43 487.32 30.63 o 9 5 0 459.99 419.76 33.19 o 10 5 0 105.32 125.44 29.01 o 11 5 0 0.32 -17.22 32.91 o 12 5 0 300.34 321.33 46.78 o 13 5 0 0.11 25.84 46.89 o 14 5 0 0.12 37.05 47.27 o 15 5 0 1.42 -15.74 49.14 o 16 5 0 0.92 -37.42 51.75 o 17 5 0 0.00 -62.86 54.61 o 0 6 0 24.32 19.10 26.55 o 1 6 0 706.17 800.30 35.13 o 2 6 0 3.62 32.38 19.37 o 3 6 0 0.02 9.23 17.17 o 4 6 0 59.51 21.71 17.98 o 5 6 0 10.49 2.59 18.35 o 6 6 0 154.93 156.59 23.15 o 7 6 0 604.54 605.86 40.00 o 8 6 0 308.17 299.13 28.72 o 9 6 0 718.86 715.38 41.41 o 10 6 0 414.47 392.00 41.97 o 11 6 0 539.91 517.90 45.66 o 12 6 0 208.21 227.27 46.84 o 13 6 0 6.15 -26.93 55.81 o 14 6 0 0.45 -38.30 42.99 o 15 6 0 0.89 7.15 45.53 o 16 6 0 2.03 -16.40 102.14 o 1 7 0 254.72 271.38 40.51 o 2 7 0 53.20 83.55 23.46 o 3 7 0 133.43 98.11 26.91 o 4 7 0 11.37 3.49 19.06 o 5 7 0 284.47 322.03 26.22 o 6 7 0 116.13 141.86 23.79 o 7 7 0 167.97 188.11 28.52 o 8 7 0 151.15 101.18 28.73 o 9 7 0 371.33 414.79 40.99 o 10 7 0 44.87 -5.02 31.49 o 11 7 0 140.40 128.97 42.28 o 12 7 0 0.32 -61.11 37.04 o 13 7 0 7.40 -64.41 54.94 o 14 7 0 1.15 -25.86 44.24 o 15 7 0 3.08 -96.69 54.76 o 16 7 0 3.24 -59.67 46.98 o 0 8 0 0.54 -1.59 36.47 o 1 8 0 61.19 57.49 27.86 o 2 8 0 51.34 32.56 26.94 o 3 8 0 50.52 67.22 29.36 o 4 8 0 91.01 59.11 27.26 o 5 8 0 42.98 73.01 24.93 o 6 8 0 14.72 24.06 24.06 o 7 8 0 193.63 195.56 32.76 o 8 8 0 328.54 328.38 47.79 o 9 8 0 167.01 157.86 44.24 o 10 8 0 9.74 -1.25 37.44 o 11 8 0 27.04 29.40 41.21 o 13 8 0 10.37 -45.12 41.54 o 14 8 0 29.53 43.92 50.88 o 15 8 0 0.01 -68.69 53.71 o 1 9 0 5.13 13.70 29.31 o 2 9 0 87.06 18.59 34.61 o 3 9 0 0.88 9.54 30.29 o 4 9 0 88.40 61.26 33.12 o 5 9 0 27.65 87.63 46.52 o 6 9 0 375.49 401.62 49.83 o 7 9 0 0.00 65.13 48.26 o 8 9 0 261.18 318.01 57.14 o 9 9 0 23.96 67.86 53.30 o 10 9 0 44.33 29.29 48.55 o 11 9 0 3.64 -28.75 50.20 o 12 9 0 0.87 54.19 53.04 o 13 9 0 25.13 85.90 58.22 o 0 10 0 92.54 164.94 68.73 o 1 10 0 31.74 40.81 42.80 o 2 10 0 0.72 -29.43 41.29 o 3 10 0 51.14 34.27 44.38 o 4 10 0 1.99 -49.98 43.39 o 5 10 0 70.84 141.82 50.17 o 6 10 0 63.78 72.75 51.24 o 7 10 0 13.12 -66.97 46.98 o 8 10 0 110.94 125.92 55.10 o 9 10 0 8.64 50.62 50.94 o 10 10 0 24.53 -61.57 47.52 o 11 10 0 11.82 40.69 101.10 o 12 10 0 5.40 -1.79 56.26 o 1 11 0 142.20 96.87 49.63 o 2 11 0 4.45 68.38 49.78 o 3 11 0 32.07 -81.98 82.47 o 4 11 0 27.75 -24.08 48.57 o 5 11 0 1.30 -1.62 49.55 o 6 11 0 1.14 -73.21 48.13 o 7 11 0 8.39 -13.36 51.71 o 8 11 0 7.50 -27.73 50.64 o 9 11 0 0.02 45.57 57.99 o 10 11 0 57.81 92.82 74.68 o 0 12 0 10.20 -46.12 67.50 o 1 12 0 16.82 49.88 53.05 o 2 12 0 3.20 0.12 49.36 o 3 12 0 43.93 38.80 57.12 o 4 12 0 10.32 6.24 85.98 o 5 12 0 0.09 21.75 55.20 o 6 12 0 4.16 -1.82 53.00 o 7 12 0 8.16 11.95 53.34 o 1 13 0 2.38 -2.30 107.37 o 2 13 0 1.37 -26.97 55.58 o -19 1 1 1.73 -21.80 68.12 o -18 1 1 1.03 -46.75 42.76 o -17 1 1 1.91 52.53 45.22 o -16 1 1 51.74 -30.10 63.17 o -15 1 1 60.50 58.86 65.61 o -14 1 1 6.32 61.43 36.60 o -13 1 1 51.93 91.41 30.28 o -12 1 1 107.01 117.98 22.76 o -11 1 1 90.33 101.74 20.91 o -10 1 1 317.23 373.38 24.02 o -9 1 1 184.34 196.03 21.43 o -8 1 1 4991.51 5087.51 92.82 o -7 1 1 520.34 543.40 36.02 o -6 1 1 3277.97 3173.36 61.07 o -5 1 1 3049.95 3008.42 50.45 o -4 1 1 5110.60 4932.67 69.70 o -3 1 1 10398.62 9912.87 129.32 o -2 1 1 2541.38 2315.72 34.12 o -1 1 1 9629.68 9112.02 213.44 o 1 1 1 5.81 2.27 5.44 o 2 1 1 224.76 245.31 10.23 o 3 1 1 4256.66 4014.96 63.06 o 4 1 1 17.64 21.92 11.48 o 5 1 1 130.54 143.27 17.74 o 6 1 1 6.19 -1.50 14.09 o 7 1 1 45.06 32.55 11.79 o 8 1 1 237.64 157.31 31.49 o 9 1 1 1278.53 1235.50 50.12 o 10 1 1 89.54 103.70 29.94 o 11 1 1 113.50 153.08 35.71 o 12 1 1 166.21 139.64 36.80 o 13 1 1 184.74 199.99 31.43 o 14 1 1 39.52 50.31 30.05 o 15 1 1 37.57 -36.93 93.77 o 16 1 1 0.07 49.48 48.81 o 17 1 1 0.00 64.22 54.01 o 18 1 1 9.32 -1.41 76.52 o -18 2 1 0.97 11.59 46.97 o -17 2 1 17.30 -26.17 41.16 o -16 2 1 37.96 5.80 41.17 o -15 2 1 0.00 8.39 39.60 o -14 2 1 53.47 20.91 36.08 o -13 2 1 215.68 181.86 40.64 o -12 2 1 0.85 -1.95 34.47 o -11 2 1 259.29 270.50 43.47 o -10 2 1 122.46 115.79 24.08 o -9 2 1 0.05 -12.62 19.78 o -8 2 1 266.33 296.92 24.54 o -7 2 1 809.50 797.16 45.83 o -6 2 1 71.85 80.72 18.18 o -5 2 1 237.17 213.48 16.67 o -4 2 1 3818.18 3720.49 62.65 o -3 2 1 576.75 573.84 18.89 o -2 2 1 10710.60 10022.60 141.16 o -1 2 1 12260.81 11697.85 168.83 o 0 2 1 721.13 748.78 17.76 o 1 2 1 2571.98 2422.43 39.28 o 2 2 1 16963.73 16528.35 225.59 o 3 2 1 1251.18 1269.82 28.52 o 4 2 1 221.55 224.93 16.16 o 5 2 1 1043.56 1051.71 43.02 o 6 2 1 1048.33 1044.69 37.44 o 7 2 1 868.50 900.75 35.77 o 9 2 1 98.66 58.63 20.63 o 10 2 1 1.22 -17.26 21.59 o 11 2 1 14.91 26.84 26.67 o 12 2 1 232.58 274.04 35.02 o 13 2 1 94.63 78.22 32.15 o 14 2 1 12.97 44.26 32.51 o 15 2 1 21.63 15.05 50.70 o 16 2 1 1.93 14.14 39.88 o 17 2 1 0.03 -75.42 57.58 o 18 2 1 1.43 -40.71 53.96 o -18 3 1 21.02 -30.84 44.95 o -17 3 1 0.82 -4.98 45.19 o -16 3 1 0.15 -20.43 40.42 o -15 3 1 96.21 81.22 44.00 o -14 3 1 81.62 179.78 53.70 o -13 3 1 94.84 96.89 46.31 o -12 3 1 30.94 44.75 30.95 o -11 3 1 170.30 194.31 27.72 o -10 3 1 52.49 42.63 23.03 o -9 3 1 6.30 18.89 20.86 o -8 3 1 140.07 119.89 21.76 o -7 3 1 555.86 619.78 29.64 o -6 3 1 118.11 76.56 19.26 o -5 3 1 740.75 746.26 47.29 o -4 3 1 1885.56 1846.95 45.21 o -3 3 1 431.48 440.86 23.91 o -2 3 1 625.31 635.22 36.20 o -1 3 1 100.21 112.09 14.54 o 0 3 1 1161.50 1051.35 26.25 o 1 3 1 9044.95 9175.73 129.89 o 2 3 1 201.60 180.16 14.64 o 3 3 1 5048.14 5028.09 81.66 o 4 3 1 105.60 105.59 16.20 o 5 3 1 666.41 718.91 26.07 o 6 3 1 375.53 353.39 25.92 o 7 3 1 14.46 14.61 15.79 o 8 3 1 33.75 31.51 19.21 o 9 3 1 0.94 11.90 22.23 o 10 3 1 42.95 35.17 29.85 o 11 3 1 167.59 201.40 32.32 o 12 3 1 63.66 38.43 29.97 o 13 3 1 35.47 32.30 45.06 o 14 3 1 0.05 -11.00 36.06 o 15 3 1 3.63 64.37 49.35 o 16 3 1 0.00 -10.82 82.03 o 17 3 1 5.54 -19.07 43.99 o 18 3 1 0.49 43.32 46.73 o -18 4 1 7.43 -3.25 47.01 o -17 4 1 71.27 17.64 55.13 o -16 4 1 4.29 21.54 54.18 o -15 4 1 34.30 141.99 56.47 o -14 4 1 421.17 485.43 72.54 o -13 4 1 0.51 22.01 42.42 o -12 4 1 23.35 56.81 40.32 o -11 4 1 0.05 -28.78 39.81 o -10 4 1 30.84 57.45 23.81 o -9 4 1 6.19 12.94 21.37 o -8 4 1 9.21 22.79 20.40 o -7 4 1 618.82 649.02 31.22 o -6 4 1 893.32 897.11 34.37 o -5 4 1 25.28 -0.34 18.54 o -4 4 1 11.40 37.13 17.15 o -3 4 1 279.62 277.45 19.40 o -2 4 1 26.40 34.31 14.76 o -1 4 1 14.68 -3.37 15.47 o 0 4 1 3141.36 3207.08 65.32 o 1 4 1 2896.34 2903.53 56.63 o 2 4 1 662.46 640.31 23.82 o 3 4 1 4415.27 4437.79 80.33 o 4 4 1 163.15 137.03 17.73 o 5 4 1 2.34 5.68 15.66 o 6 4 1 708.62 690.49 30.33 o 7 4 1 242.02 250.18 23.39 o 8 4 1 978.53 996.03 38.45 o 9 4 1 96.88 96.13 21.46 o 10 4 1 67.48 38.86 25.16 o 11 4 1 0.52 -32.24 29.94 o 12 4 1 1.20 -1.44 30.44 o 13 4 1 70.93 107.93 40.46 o 14 4 1 35.90 102.77 49.15 o 15 4 1 0.25 27.41 54.68 o 16 4 1 16.70 -55.18 73.31 o 17 4 1 0.22 -49.47 51.87 o 18 4 1 0.86 -18.52 63.84 o -17 5 1 0.54 -37.73 53.43 o -16 5 1 6.71 -74.44 48.58 o -15 5 1 78.82 87.33 55.46 o -14 5 1 5.72 34.14 48.42 o -13 5 1 47.62 104.91 51.43 o -12 5 1 26.87 -2.18 54.22 o -11 5 1 97.86 78.35 35.31 o -10 5 1 353.42 365.78 40.47 o -9 5 1 60.89 58.63 26.02 o -8 5 1 101.82 98.64 25.45 o -7 5 1 0.12 -19.05 19.66 o -6 5 1 45.26 14.31 21.77 o -5 5 1 208.20 234.86 22.40 o -3 5 1 761.76 764.17 37.70 o -1 5 1 1185.47 1280.01 42.84 o 0 5 1 456.92 413.35 21.50 o 1 5 1 3313.07 3534.23 74.25 o 2 5 1 557.57 571.60 24.29 o 3 5 1 1573.12 1531.27 49.66 o 4 5 1 932.25 868.79 32.95 o 5 5 1 862.76 838.23 33.66 o 6 5 1 814.18 885.05 34.54 o 7 5 1 0.13 -20.08 15.01 o 8 5 1 147.81 135.90 26.05 o 9 5 1 192.79 167.33 29.07 o 10 5 1 1416.29 1451.78 56.50 o 11 5 1 41.71 33.81 28.99 o 12 5 1 94.38 120.60 36.07 o 13 5 1 391.22 451.25 46.72 o 14 5 1 62.95 28.89 50.80 o 15 5 1 13.82 25.21 44.21 o 16 5 1 2.49 -46.52 46.79 o 17 5 1 7.35 39.84 52.52 o -16 6 1 15.53 45.47 54.86 o -15 6 1 4.61 7.66 55.23 o -14 6 1 9.04 -13.39 49.84 o -13 6 1 32.28 54.02 51.84 o -12 6 1 24.04 -26.65 43.59 o -11 6 1 2.94 -29.63 40.28 o -10 6 1 172.80 177.01 35.57 o -9 6 1 197.83 210.41 30.74 o -8 6 1 192.30 243.78 31.29 o -7 6 1 165.44 179.08 24.95 o -6 6 1 47.58 37.46 20.67 o -5 6 1 4.84 -14.39 17.73 o -4 6 1 5.13 -13.13 15.73 o -3 6 1 1.99 -23.89 19.67 o -2 6 1 478.66 490.97 33.76 o -1 6 1 2090.31 2130.71 60.04 o 0 6 1 2059.59 2043.56 58.13 o 1 6 1 413.74 440.89 28.93 o 2 6 1 324.55 374.88 24.90 o 3 6 1 877.29 880.58 34.21 o 4 6 1 350.24 373.20 24.91 o 5 6 1 5.38 -14.31 15.22 o 6 6 1 424.94 458.39 29.33 o 7 6 1 336.63 312.32 28.87 o 8 6 1 119.20 141.09 24.97 o 9 6 1 15.73 53.95 26.98 o 10 6 1 320.70 358.51 50.44 o 11 6 1 1.00 -42.68 30.31 o 12 6 1 0.01 -34.69 32.95 o 13 6 1 10.56 -15.95 38.34 o 14 6 1 12.87 -52.66 41.39 o 15 6 1 0.36 4.45 46.82 o 16 6 1 0.78 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