#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231648.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_2231648_Fobs loop_ _publ_author_name 'Brito, Iv\'an' 'Szil\'agyi, L\'aszl\'o' 'Kumar, Ambati Ashok' 'Albanez, Joselyn' 'Bolte, Michael' _publ_section_title ; 2-Phenylethyl 1-thio-\b-D-galactopyranoside hemihydrate ; _journal_coeditor_code OM2454 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2308 _journal_page_last o2309 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.8358 _cell_length_b 14.8218 _cell_length_c 41.3899 _exptl_crystal_F_000 1320.00 _reflns_d_resolution_high 0.8402 _[local]_cod_data_source_file om2454Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ib6 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -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 4 0 0 3873.39 3761.27 368.51 o 2 1 0 76.20 -165.09 381.30 o 3 1 0 478.45 480.76 353.85 o 4 1 0 717.20 1558.94 334.73 o 5 1 0 1442.31 1334.73 236.26 o 0 2 0 2113.16 2493.35 369.69 o 1 2 0 6765.80 7154.22 336.27 o 2 2 0 1309.15 1403.46 397.48 o 3 2 0 4.24 -177.68 359.11 o 4 2 0 2574.12 2508.13 273.91 o 5 2 0 1173.34 1063.53 193.13 o 1 3 0 2915.42 2869.88 236.11 o 2 3 0 105.85 191.26 269.62 o 3 3 0 521.39 554.54 344.19 o 4 3 0 3631.97 3439.27 280.33 o 5 3 0 5.47 -15.73 220.71 o 0 4 0 3945.22 3671.32 788.52 o 1 4 0 71.80 -4.06 230.27 o 2 4 0 996.19 1164.40 193.74 o 3 4 0 5.79 -151.72 202.17 o 4 4 0 2978.87 2910.27 246.83 o 5 4 0 528.09 381.90 177.57 o 1 5 0 32.56 -257.73 257.73 o 2 5 0 0.45 78.08 206.47 o 3 5 0 118.65 348.41 240.46 o 4 5 0 60.89 144.34 186.08 o 5 5 0 1439.85 1173.21 332.13 o 0 6 0 37816.22 38783.58 1787.62 o 1 6 0 2048.18 2122.91 170.32 o 2 6 0 1228.91 1279.10 187.20 o 3 6 0 959.48 1277.68 206.00 o 4 6 0 613.02 594.99 197.25 o 5 6 0 1.27 -1.80 159.14 o 1 7 0 6989.07 7185.76 242.91 o 2 7 0 96.26 104.25 161.16 o 3 7 0 475.21 424.94 151.27 o 4 7 0 41.34 164.61 170.74 o 5 7 0 411.82 375.31 230.89 o 0 8 0 2920.43 2628.88 438.62 o 1 8 0 2399.29 2483.61 160.12 o 2 8 0 419.95 394.02 185.88 o 3 8 0 133.27 221.57 165.76 o 4 8 0 324.20 338.84 230.59 o 5 8 0 442.12 647.25 195.67 o 1 9 0 1575.40 1640.50 188.94 o 2 9 0 729.86 700.54 151.30 o 3 9 0 1500.01 1442.62 156.49 o 4 9 0 1151.76 1167.72 182.33 o 0 10 0 369.10 433.22 217.37 o 1 10 0 0.80 -9.05 137.33 o 2 10 0 978.33 993.60 131.19 o 3 10 0 231.99 277.98 159.82 o 4 10 0 1.66 142.93 158.12 o 1 11 0 705.77 726.59 159.72 o 2 11 0 235.41 186.22 149.07 o 3 11 0 362.66 310.26 162.87 o 4 11 0 187.44 223.25 186.51 o 0 12 0 1788.56 1969.67 213.06 o 1 12 0 13.36 216.32 143.99 o 2 12 0 183.36 244.28 161.90 o 3 12 0 107.75 189.03 169.94 o 4 12 0 84.27 102.88 165.68 o 1 13 0 1393.73 1428.48 153.93 o 2 13 0 3.19 -25.22 130.48 o 3 13 0 11.48 179.11 165.44 o 0 14 0 2073.51 2199.99 197.61 o 1 14 0 74.11 190.41 139.32 o 2 14 0 15.37 -45.08 126.55 o 3 14 0 3.91 80.74 196.03 o 1 15 0 386.66 417.90 135.70 o 2 15 0 5.26 21.19 130.04 o 3 15 0 299.76 429.05 205.75 o 0 16 0 0.91 -86.65 174.49 o 1 16 0 9.08 234.67 139.31 o 2 16 0 177.75 7.91 153.87 o 1 17 0 5.24 70.16 154.07 o 4 0 1 2057.45 2020.56 200.23 o 5 0 1 380.78 379.01 179.35 o -5 1 1 125.97 331.59 218.94 o -4 1 1 558.21 415.84 249.84 o -3 1 1 568.93 553.32 245.49 o -2 1 1 2073.96 2420.46 328.52 o -1 1 1 24677.27 21714.53 823.18 o 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4056.20 4210.16 214.02 o 2 7 1 253.64 472.43 176.88 o 3 7 1 289.43 334.44 162.78 o 4 7 1 467.75 572.56 219.82 o 5 7 1 7.33 23.41 192.03 o -5 8 1 536.77 484.10 250.56 o -4 8 1 277.50 349.47 217.97 o -3 8 1 1035.40 917.90 149.32 o -2 8 1 806.45 889.90 171.91 o -1 8 1 9914.02 9869.47 297.11 o 0 8 1 11304.12 11522.75 577.45 o 1 8 1 9894.12 9858.70 221.01 o 2 8 1 820.25 864.40 161.87 o 3 8 1 1041.70 1087.90 210.85 o 4 8 1 277.89 240.43 177.29 o 5 8 1 530.59 484.55 242.88 o -4 9 1 63.43 109.55 137.70 o -3 9 1 1720.83 1657.65 155.68 o -2 9 1 251.20 320.52 127.45 o -1 9 1 1048.53 1138.44 155.28 o 0 9 1 743.95 657.04 165.48 o 1 9 1 1050.12 929.48 179.95 o 2 9 1 238.52 330.01 139.10 o 3 9 1 1710.86 1509.76 190.17 o 4 9 1 59.87 -60.89 189.49 o -4 10 1 917.76 980.12 161.09 o -3 10 1 1011.80 980.94 189.20 o -2 10 1 301.12 406.88 167.87 o -1 10 1 450.89 580.11 146.54 o 0 10 1 918.53 745.21 146.80 o 1 10 1 454.55 585.90 187.66 o 2 10 1 298.42 304.46 132.01 o 3 10 1 997.65 1082.34 149.07 o 4 10 1 913.67 947.91 169.28 o -4 11 1 70.33 282.48 133.00 o -3 11 1 1103.68 1205.98 152.03 o -2 11 1 1610.53 1474.74 148.12 o -1 11 1 1677.48 1615.14 140.79 o 0 11 1 292.32 201.32 177.36 o 1 11 1 1674.51 1486.00 160.98 o 2 11 1 1606.90 1660.87 151.84 o 3 11 1 1100.23 1150.75 207.32 o 4 11 1 75.09 317.70 188.01 o -4 12 1 200.48 124.14 140.22 o -3 12 1 253.44 540.06 201.23 o -2 12 1 1185.13 1101.58 148.14 o -1 12 1 19.01 -152.49 154.69 o 0 12 1 1209.23 1256.80 135.62 o 1 12 1 17.50 117.90 173.40 o 2 12 1 1163.20 1107.69 140.48 o 3 12 1 259.37 296.87 225.76 o 4 12 1 202.46 218.92 168.08 o -3 13 1 312.71 472.00 191.85 o -2 13 1 306.48 336.41 114.22 o -1 13 1 842.31 890.81 128.24 o 0 13 1 120.14 344.53 152.53 o 1 13 1 832.79 869.52 150.43 o 2 13 1 308.41 202.41 129.09 o 3 13 1 324.74 437.92 149.91 o -3 14 1 131.61 135.69 195.14 o -2 14 1 582.75 622.45 127.99 o -1 14 1 305.95 235.32 127.42 o 0 14 1 5.03 -85.45 130.85 o 1 14 1 314.56 388.63 118.58 o 2 14 1 596.02 456.62 133.99 o 3 14 1 132.77 209.87 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