#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/69/2016963.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_2016963_Fobs loop_ _publ_author_name 'Krishnaswamy, Shobhana' 'Gonnade, Rajesh G.' 'Bhadbhade, Mohan M.' 'Shashidhar, Mysore S.' _publ_section_title ; Two modes of O---H···O hydrogen bonding utilized in dimorphs of racemic 6-O-acryloyl-2-O-benzoyl-myo-inositol 1,3,5-orthoformate ; _journal_coeditor_code GD3264 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o54 _journal_page_last o57 _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 96.665 _cell_angle_gamma 90.000 _cell_length_a 13.8133 _cell_length_b 19.2792 _cell_length_c 5.9801 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gd3264IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' Form II in P2(1)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 155.77 _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 0 0 9454.85 9077.40 460.47 o 3 0 0 6982.44 6759.33 248.22 o 4 0 0 98.76 74.82 6.04 o 5 0 0 113.22 96.60 7.28 o 6 0 0 0.69 -0.77 3.62 o 7 0 0 41.55 51.12 6.30 o 8 0 0 205.19 232.99 15.13 o 9 0 0 368.45 391.69 19.46 o 10 0 0 483.87 464.98 22.70 o 11 0 0 22.32 16.55 6.17 o 12 0 0 2.91 10.75 7.81 o 13 0 0 4.31 7.49 10.73 o 14 0 0 78.46 72.61 26.09 o 15 0 0 1.68 6.89 11.30 o 16 0 0 92.21 88.85 18.59 o 1 1 0 7961.87 8912.05 263.87 o 2 1 0 57.04 49.87 2.75 o 3 1 0 486.20 461.01 13.31 o 4 1 0 4313.23 4379.02 136.80 o 5 1 0 1588.76 1615.19 46.67 o 6 1 0 209.94 207.94 10.65 o 7 1 0 1845.29 1791.55 49.03 o 8 1 0 115.33 149.37 7.34 o 9 1 0 166.41 159.45 8.02 o 10 1 0 12.87 14.33 4.09 o 11 1 0 7.37 8.94 3.70 o 12 1 0 11.06 21.17 4.66 o 13 1 0 27.56 37.26 9.32 o 14 1 0 3.39 6.53 7.36 o 15 1 0 4.32 9.18 8.09 o 16 1 0 23.80 19.18 9.37 o 0 2 0 3265.81 3707.54 159.35 o 1 2 0 1231.31 1375.07 36.14 o 2 2 0 126.53 115.65 5.14 o 3 2 0 1897.65 2048.12 70.21 o 4 2 0 217.68 210.96 9.93 o 5 2 0 2783.71 2797.99 74.16 o 6 2 0 456.85 449.92 14.12 o 7 2 0 63.23 80.29 5.13 o 8 2 0 366.07 394.89 13.59 o 9 2 0 687.00 684.30 21.25 o 10 2 0 115.07 117.53 7.83 o 11 2 0 142.31 143.98 8.77 o 12 2 0 183.99 189.87 15.01 o 13 2 0 3.39 4.27 6.67 o 14 2 0 54.00 40.33 9.97 o 15 2 0 37.69 37.29 10.15 o 16 2 0 84.87 95.02 13.38 o 1 3 0 4252.01 4829.09 134.62 o 2 3 0 2044.23 2246.99 59.04 o 3 3 0 3111.14 3078.31 80.27 o 4 3 0 179.88 185.25 7.03 o 5 3 0 3245.04 3267.99 86.71 o 6 3 0 504.74 485.64 15.13 o 7 3 0 850.94 878.32 33.37 o 8 3 0 243.73 239.44 9.52 o 9 3 0 484.20 443.96 16.19 o 10 3 0 137.47 133.83 8.25 o 11 3 0 204.06 205.79 10.46 o 12 3 0 52.24 47.32 6.43 o 13 3 0 30.53 34.49 5.67 o 14 3 0 279.48 266.58 19.55 o 15 3 0 12.44 18.19 8.99 o 16 3 0 25.61 37.42 10.99 o 0 4 0 24265.06 27395.27 1163.21 o 1 4 0 565.50 583.21 17.42 o 2 4 0 962.54 995.05 31.51 o 3 4 0 1868.68 1738.66 46.24 o 4 4 0 649.02 642.76 18.45 o 5 4 0 362.07 339.60 11.15 o 6 4 0 606.96 566.50 17.21 o 7 4 0 480.69 469.11 15.05 o 8 4 0 1027.11 931.87 27.20 o 9 4 0 689.47 730.82 25.12 o 10 4 0 6.87 4.98 3.19 o 11 4 0 572.95 536.82 19.39 o 12 4 0 76.32 69.66 7.64 o 13 4 0 323.35 321.22 17.52 o 14 4 0 283.52 269.45 20.13 o 15 4 0 145.69 140.48 15.34 o 16 4 0 10.72 22.09 8.73 o 1 5 0 923.14 933.89 25.34 o 2 5 0 6985.78 7620.18 207.98 o 3 5 0 1556.35 1598.72 43.04 o 4 5 0 1015.63 1077.89 29.80 o 5 5 0 937.78 817.68 23.19 o 6 5 0 187.18 208.17 8.82 o 7 5 0 443.32 411.81 14.47 o 8 5 0 254.67 242.64 10.54 o 9 5 0 10.30 16.21 3.85 o 10 5 0 742.36 652.35 22.27 o 11 5 0 483.85 434.84 21.53 o 12 5 0 9.06 12.51 4.90 o 13 5 0 38.11 52.74 6.42 o 14 5 0 24.31 17.83 8.62 o 15 5 0 35.16 24.42 13.07 o 0 6 0 281.51 228.53 11.44 o 1 6 0 738.53 721.61 21.81 o 2 6 0 564.28 555.55 16.81 o 3 6 0 3512.12 3794.56 99.70 o 4 6 0 1039.43 1031.76 32.94 o 5 6 0 774.99 746.89 21.72 o 6 6 0 901.65 856.36 24.50 o 7 6 0 335.60 291.23 10.80 o 8 6 0 560.27 557.38 19.06 o 9 6 0 898.64 847.01 27.09 o 10 6 0 1437.02 1280.32 39.48 o 11 6 0 864.21 794.39 26.72 o 12 6 0 6.49 14.55 5.03 o 13 6 0 356.80 333.43 16.31 o 14 6 0 84.97 75.13 23.18 o 15 6 0 26.37 42.31 14.33 o 1 7 0 418.64 389.86 12.26 o 2 7 0 1223.69 1283.70 34.97 o 3 7 0 1376.12 1406.90 38.48 o 4 7 0 7.13 7.44 2.76 o 5 7 0 2506.96 2703.53 71.93 o 6 7 0 1050.79 998.59 28.73 o 7 7 0 93.26 109.72 6.72 o 8 7 0 220.79 219.72 10.96 o 9 7 0 1587.41 1393.20 49.75 o 10 7 0 739.62 671.30 22.91 o 11 7 0 88.23 106.98 9.18 o 12 7 0 80.99 96.91 10.03 o 13 7 0 317.10 304.89 17.52 o 14 7 0 68.37 99.92 19.57 o 15 7 0 80.34 62.25 17.02 o 0 8 0 258.33 241.44 12.32 o 1 8 0 765.80 728.77 20.87 o 2 8 0 103.26 110.04 5.33 o 3 8 0 323.94 289.67 10.05 o 4 8 0 836.29 850.94 24.45 o 5 8 0 3217.00 3233.52 85.73 o 6 8 0 423.81 421.97 14.02 o 7 8 0 84.77 87.80 9.67 o 8 8 0 667.60 599.21 20.45 o 9 8 0 551.16 531.72 18.98 o 10 8 0 750.94 660.67 22.72 o 11 8 0 919.63 768.17 31.66 o 12 8 0 85.42 97.64 9.83 o 13 8 0 185.88 190.47 20.19 o 14 8 0 216.97 242.00 17.60 o 15 8 0 66.25 82.73 17.84 o 1 9 0 571.18 563.56 16.93 o 2 9 0 1310.39 1331.29 36.63 o 3 9 0 379.57 427.02 13.69 o 4 9 0 2433.56 2628.40 75.27 o 5 9 0 1343.81 1382.74 38.43 o 6 9 0 233.59 218.35 9.13 o 7 9 0 102.09 100.66 6.86 o 8 9 0 457.20 429.58 15.99 o 9 9 0 78.31 84.12 7.70 o 10 9 0 653.14 613.42 25.93 o 11 9 0 127.18 151.90 15.47 o 12 9 0 130.68 141.93 13.47 o 13 9 0 129.65 160.35 14.62 o 14 9 0 72.77 83.37 10.56 o 15 9 0 52.20 85.51 18.20 o 0 10 0 1012.68 928.20 37.54 o 1 10 0 222.19 222.59 9.01 o 2 10 0 1146.27 1147.66 32.20 o 3 10 0 159.67 179.33 7.51 o 4 10 0 372.67 413.47 13.75 o 5 10 0 76.24 92.56 5.78 o 6 10 0 604.66 580.51 19.54 o 7 10 0 39.45 39.32 6.04 o 8 10 0 412.53 393.84 16.70 o 9 10 0 1451.38 1248.68 41.99 o 10 10 0 315.39 327.35 15.72 o 11 10 0 92.55 101.89 11.90 o 12 10 0 124.89 157.46 14.55 o 13 10 0 32.47 46.51 8.88 o 14 10 0 160.27 220.53 17.61 o 1 11 0 49.22 40.94 3.95 o 2 11 0 365.54 361.48 14.95 o 3 11 0 85.96 83.31 7.24 o 4 11 0 101.44 96.38 8.37 o 5 11 0 289.57 294.61 12.27 o 6 11 0 17.38 21.53 5.31 o 7 11 0 423.96 377.28 16.56 o 8 11 0 167.08 151.91 10.77 o 9 11 0 2110.40 2018.20 65.03 o 10 11 0 8.65 10.23 5.41 o 11 11 0 448.57 420.39 24.09 o 12 11 0 71.59 84.36 11.41 o 13 11 0 138.23 162.06 14.89 o 14 11 0 89.07 110.38 14.54 o 0 12 0 480.35 411.37 24.17 o 1 12 0 428.57 417.19 13.96 o 2 12 0 236.36 251.88 9.78 o 3 12 0 800.35 792.62 25.79 o 4 12 0 7.82 7.81 3.73 o 5 12 0 162.05 151.13 9.35 o 6 12 0 194.19 207.99 11.38 o 7 12 0 42.55 49.99 6.62 o 8 12 0 223.57 232.21 12.60 o 9 12 0 579.23 568.27 24.99 o 10 12 0 388.64 383.06 22.85 o 11 12 0 342.65 316.29 21.12 o 12 12 0 45.70 54.83 10.13 o 13 12 0 254.18 281.64 20.23 o 1 13 0 812.17 738.92 28.24 o 2 13 0 180.80 172.64 11.30 o 3 13 0 67.82 76.51 7.05 o 4 13 0 221.29 217.85 10.61 o 5 13 0 19.53 16.02 4.76 o 6 13 0 306.78 320.18 14.80 o 7 13 0 65.94 64.97 7.34 o 8 13 0 174.04 170.24 11.17 o 9 13 0 292.32 313.30 17.28 o 10 13 0 633.33 601.99 30.39 o 11 13 0 5.54 9.71 7.04 o 12 13 0 33.35 39.22 11.45 o 13 13 0 301.89 289.43 20.61 o 0 14 0 302.14 322.62 21.01 o 1 14 0 48.97 47.81 5.51 o 2 14 0 414.34 405.79 15.63 o 3 14 0 96.79 94.92 7.37 o 4 14 0 153.95 148.14 9.57 o 5 14 0 195.86 208.47 11.41 o 6 14 0 141.97 181.02 11.17 o 7 14 0 138.57 166.10 10.91 o 8 14 0 99.40 100.63 9.97 o 9 14 0 92.49 99.25 10.10 o 10 14 0 115.65 132.82 16.88 o 11 14 0 55.84 64.73 11.05 o 12 14 0 402.05 465.53 29.24 o 1 15 0 470.49 453.97 18.98 o 2 15 0 185.24 200.46 11.64 o 3 15 0 53.57 46.78 6.39 o 4 15 0 227.79 232.48 14.37 o 5 15 0 8.26 5.90 4.06 o 6 15 0 85.25 85.15 9.15 o 7 15 0 32.65 31.66 6.49 o 8 15 0 116.85 117.14 10.76 o 9 15 0 31.01 44.91 7.60 o 10 15 0 8.18 18.35 7.22 o 11 15 0 18.56 32.76 8.05 o 12 15 0 75.26 114.17 13.26 o 0 16 0 318.53 297.41 20.76 o 1 16 0 292.36 280.43 14.24 o 2 16 0 62.87 68.88 7.69 o 3 16 0 386.83 336.61 17.74 o 4 16 0 520.49 509.47 20.39 o 5 16 0 636.36 646.44 27.37 o 6 16 0 208.15 196.65 13.46 o 7 16 0 53.06 51.97 7.51 o 8 16 0 43.22 55.09 11.34 o 9 16 0 28.18 27.22 8.76 o 10 16 0 80.46 107.93 12.60 o 11 16 0 118.48 142.08 18.48 o 1 17 0 23.70 25.09 5.49 o 2 17 0 117.09 110.71 9.29 o 3 17 0 756.97 670.47 28.27 o 4 17 0 618.49 574.48 28.47 o 5 17 0 482.28 438.67 24.42 o 6 17 0 249.49 242.64 14.99 o 7 17 0 162.54 179.47 13.44 o 8 17 0 205.99 205.78 14.66 o 9 17 0 122.95 135.31 13.66 o 10 17 0 19.38 31.24 7.18 o 0 18 0 38.59 37.22 10.02 o 1 18 0 16.06 16.41 7.36 o 2 18 0 36.82 29.49 5.50 o 3 18 0 236.96 222.66 13.87 o 4 18 0 212.62 199.40 16.05 o 5 18 0 52.89 54.29 9.80 o 6 18 0 515.56 450.64 25.57 o 7 18 0 68.06 114.53 13.28 o 8 18 0 3.27 13.68 7.44 o 9 18 0 93.38 117.53 13.17 o 10 18 0 6.52 16.18 6.20 o 1 19 0 23.94 29.61 5.77 o 2 19 0 123.47 125.63 10.48 o 3 19 0 21.79 19.81 7.32 o 4 19 0 177.43 180.36 15.99 o 5 19 0 29.09 48.20 8.64 o 6 19 0 4.04 6.47 11.47 o 7 19 0 40.49 55.50 9.95 o 8 19 0 118.78 143.87 17.75 o 9 19 0 27.25 45.29 11.15 o 0 20 0 38.45 40.32 8.98 o 1 20 0 105.45 107.04 10.37 o 2 20 0 110.27 98.56 11.73 o 3 20 0 180.27 161.71 15.16 o 4 20 0 298.62 277.41 20.21 o 5 20 0 76.26 102.51 12.36 o 6 20 0 230.22 238.41 18.47 o 7 20 0 83.26 88.31 11.85 o 1 21 0 154.95 148.14 14.71 o 2 21 0 29.79 41.64 8.02 o 3 21 0 26.19 33.46 12.33 o 4 21 0 201.57 192.65 17.02 o 5 21 0 182.05 182.93 16.33 o 6 21 0 108.12 107.58 13.52 o 0 22 0 16.42 22.32 16.25 o 1 22 0 21.24 15.42 10.34 o 2 22 0 52.51 64.47 9.75 o 3 22 0 303.01 284.53 20.83 o 4 22 0 86.72 92.61 15.06 o -16 0 1 32.71 28.72 14.46 o -15 0 1 40.00 47.63 14.61 o -14 0 1 292.70 275.06 28.67 o -13 0 1 15.67 29.73 13.02 o -12 0 1 5.54 10.47 9.27 o -11 0 1 97.50 98.03 12.54 o -10 0 1 242.98 206.91 12.79 o -9 0 1 179.62 132.60 14.02 o -8 0 1 182.83 161.96 10.47 o -7 0 1 513.61 425.13 19.33 o -6 0 1 1.43 0.15 3.17 o -5 0 1 168.39 162.29 13.31 o -4 0 1 66.17 47.88 6.29 o -3 0 1 5.56 5.01 4.21 o -1 0 1 79.65 73.45 7.15 o 0 0 1 728.29 639.44 35.42 o 1 0 1 897.88 861.84 38.60 o 2 0 1 413.81 419.60 17.35 o 3 0 1 271.27 241.41 11.72 o 4 0 1 32.58 28.86 4.87 o 5 0 1 1470.93 1477.25 76.78 o 6 0 1 8437.98 8479.59 313.89 o 7 0 1 36.79 42.58 5.83 o 8 0 1 631.71 554.55 24.85 o 9 0 1 3.96 2.01 5.14 o 10 0 1 33.41 33.28 7.74 o 11 0 1 77.52 77.59 10.88 o 12 0 1 33.51 41.64 8.60 o 13 0 1 288.15 250.98 18.93 o 14 0 1 16.05 28.41 7.42 o 15 0 1 14.10 30.14 15.56 o -16 1 1 1.01 8.30 12.88 o -15 1 1 207.04 223.97 27.71 o -14 1 1 497.99 421.71 24.96 o -13 1 1 195.26 204.35 16.76 o -12 1 1 226.68 202.99 13.96 o -11 1 1 285.35 296.89 14.91 o -10 1 1 140.00 159.79 8.87 o -9 1 1 375.11 359.79 12.75 o -8 1 1 344.24 322.60 11.41 o -7 1 1 376.08 377.02 23.70 o -6 1 1 199.28 191.80 7.47 o -5 1 1 564.36 513.60 22.21 o -4 1 1 745.27 758.20 34.58 o -3 1 1 4199.33 4307.84 120.90 o -2 1 1 8602.71 9177.33 359.03 o -1 1 1 101.41 102.93 5.08 o 0 1 1 662.34 681.23 18.60 o 1 1 1 7253.63 7655.59 198.36 o 2 1 1 3681.25 3453.20 90.04 o 3 1 1 194.67 205.36 7.52 o 4 1 1 349.76 314.51 10.25 o 5 1 1 1287.49 1334.37 36.47 o 6 1 1 13941.42 15236.03 396.12 o 7 1 1 2335.48 2080.27 62.20 o 8 1 1 163.39 186.96 8.41 o 9 1 1 133.45 150.57 9.91 o 10 1 1 307.72 269.61 13.43 o 11 1 1 19.36 13.48 5.39 o 12 1 1 52.63 65.85 7.19 o 13 1 1 186.04 174.15 11.37 o 14 1 1 37.57 37.64 5.12 o 15 1 1 23.33 31.52 10.53 o -16 2 1 23.15 21.17 9.86 o -15 2 1 114.26 132.99 15.44 o -14 2 1 252.37 227.24 18.67 o -13 2 1 72.19 65.52 9.00 o -12 2 1 100.50 123.68 14.05 o -11 2 1 169.86 135.78 10.66 o -10 2 1 0.54 5.38 3.73 o -9 2 1 580.02 499.12 16.44 o -8 2 1 1964.39 1767.16 52.13 o -7 2 1 2419.31 2275.87 66.08 o -6 2 1 34.22 66.27 4.19 o -5 2 1 36.29 42.58 3.91 o -4 2 1 434.94 410.68 21.64 o -3 2 1 3161.73 3215.14 134.96 o -2 2 1 11098.55 11351.59 641.17 o -1 2 1 6669.07 7083.46 198.17 o 0 2 1 993.09 1019.14 31.29 o 1 2 1 12965.47 14034.52 389.52 o 2 2 1 9248.00 9693.40 250.68 o 3 2 1 368.59 346.50 10.89 o 4 2 1 68.26 62.97 3.99 o 5 2 1 2553.81 2732.22 73.06 o 6 2 1 835.94 891.42 25.45 o 7 2 1 1235.71 1252.91 35.15 o 8 2 1 695.60 683.30 22.58 o 9 2 1 37.36 40.62 5.16 o 10 2 1 555.06 531.57 19.29 o 11 2 1 129.60 156.73 10.47 o 12 2 1 18.24 29.77 6.26 o 13 2 1 145.69 124.50 9.51 o 14 2 1 103.81 98.75 9.48 o 15 2 1 63.63 64.07 11.99 o -16 3 1 45.10 44.58 12.66 o -15 3 1 83.04 80.92 12.68 o -14 3 1 58.46 63.90 11.88 o -13 3 1 66.01 78.38 10.10 o -12 3 1 617.08 607.36 27.02 o -11 3 1 113.02 88.01 9.74 o -10 3 1 335.62 346.29 14.28 o -9 3 1 230.52 222.52 11.47 o -8 3 1 535.45 478.42 15.57 o -7 3 1 1603.72 1483.16 43.64 o -6 3 1 332.87 332.75 11.30 o -5 3 1 457.40 445.35 13.66 o -4 3 1 317.95 310.38 13.04 o -3 3 1 2323.82 2537.35 98.05 o -2 3 1 9558.82 10132.69 479.65 o -1 3 1 8960.37 9253.76 258.28 o 0 3 1 1586.09 1540.19 38.44 o 1 3 1 618.47 648.02 19.63 o 2 3 1 279.50 290.33 10.05 o 3 3 1 463.10 430.55 12.93 o 4 3 1 506.10 540.10 17.15 o 5 3 1 926.69 821.19 24.96 o 6 3 1 192.98 202.98 7.94 o 7 3 1 1446.72 1431.30 42.37 o 8 3 1 183.95 225.19 10.52 o 9 3 1 1086.80 978.22 31.02 o 10 3 1 1362.11 1210.58 42.22 o 11 3 1 1345.14 1212.45 40.67 o 12 3 1 151.83 167.40 11.34 o 13 3 1 100.78 109.03 9.49 o 14 3 1 34.13 34.89 10.89 o 15 3 1 39.55 42.70 11.02 o -16 4 1 12.21 26.57 12.52 o -15 4 1 118.67 135.20 19.20 o -14 4 1 17.71 5.97 11.03 o -13 4 1 281.59 255.09 16.74 o -12 4 1 1279.62 1080.49 60.78 o -11 4 1 75.51 79.15 7.87 o -10 4 1 135.46 174.53 10.71 o -9 4 1 1.34 3.74 2.46 o -8 4 1 48.36 57.08 4.71 o -7 4 1 569.97 486.31 17.81 o -6 4 1 23.52 25.29 3.32 o -5 4 1 253.46 300.40 11.77 o -4 4 1 195.02 219.81 8.21 o -3 4 1 2745.54 3283.62 136.24 o -2 4 1 2181.59 2184.21 74.84 o -1 4 1 5375.08 5854.21 177.07 o 0 4 1 4373.64 4801.63 125.19 o 1 4 1 451.76 495.08 14.37 o 2 4 1 4061.07 4328.89 113.43 o 3 4 1 710.70 623.36 25.07 o 4 4 1 78.83 94.14 5.30 o 5 4 1 443.56 436.12 14.69 o 6 4 1 912.99 958.97 29.05 o 7 4 1 155.43 195.75 9.17 o 8 4 1 83.38 105.34 7.10 o 9 4 1 421.83 369.50 14.61 o 10 4 1 1339.58 1224.47 37.97 o 11 4 1 954.08 828.76 27.47 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