#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015864.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_2015864_Fobs loop_ _publ_author_name 'Gainsford, Graeme J.' 'Baars, Sylvia M.' 'Falshaw, Andrew' _publ_section_title ; Cocrystallization and configurations of myo-inositol-1,2-L-camphor acetals in two crystal structures ; _journal_coeditor_code GZ3065 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o169 _journal_page_last o172 _journal_volume 63 _journal_year 2007 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.899 _cell_angle_gamma 90.000 _cell_length_a 13.1708 _cell_length_b 6.9513 _cell_length_c 20.7367 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7992 _[local]_cod_data_source_file gz3065Bsup3.hkl _[local]_cod_data_source_block B #BEGIN Tags that were not found in dictionaries: _shelx_title ' SDNTN (3t) in C2 SADI & AFIX87 & DFIX 0.84 Final run 11Jan2007' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.37 _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' 'x+1/2, y+1/2, z' '-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 0 -8 0 197.71 283.00 34.70 o 2 -8 0 83.24 120.11 32.77 o 4 -8 0 170.12 171.52 17.12 o 1 -7 0 63.13 68.77 18.81 o 3 -7 0 58.66 61.73 13.39 o 5 -7 0 37.22 40.35 14.86 o 7 -7 0 1.00 -5.79 14.65 o 9 -7 0 38.36 23.21 16.53 o 0 -6 0 178.08 189.78 20.35 o 2 -6 0 182.49 164.87 14.81 o 4 -6 0 13.72 -5.07 9.62 o 6 -6 0 102.83 104.41 9.49 o 8 -6 0 396.17 345.70 11.48 o 10 -6 0 94.28 116.74 14.33 o 1 -5 0 382.77 364.83 13.58 o 3 -5 0 1110.17 1003.73 27.40 o 5 -5 0 1348.32 1325.78 24.41 o 7 -5 0 1757.56 1677.44 18.50 o 9 -5 0 769.02 766.67 12.77 o 11 -5 0 136.05 134.44 14.19 o 13 -5 0 21.46 37.50 30.62 o 0 -4 0 5244.17 5553.74 48.99 o 2 -4 0 19.90 16.78 10.10 o 4 -4 0 137.68 133.47 5.51 o 6 -4 0 64.78 61.33 6.40 o 8 -4 0 499.00 502.96 9.13 o 10 -4 0 334.84 345.72 11.11 o 12 -4 0 155.07 193.19 13.78 o 14 -4 0 361.96 415.23 24.04 o 1 -3 0 4974.60 4896.99 73.85 o 3 -3 0 2706.64 2837.56 16.65 o 5 -3 0 51.36 42.28 4.24 o 7 -3 0 303.96 320.01 6.86 o 9 -3 0 799.24 755.11 9.37 o 11 -3 0 40.17 18.99 10.07 o 13 -3 0 188.91 170.32 14.56 o 15 -3 0 83.66 99.08 28.22 o 0 -2 0 2765.91 2512.49 23.79 o 2 -2 0 927.01 889.62 9.23 o 4 -2 0 5193.75 5096.60 12.93 o 6 -2 0 3076.29 3241.40 11.75 o 8 -2 0 1998.13 2062.17 11.63 o 10 -2 0 254.79 293.40 9.95 o 12 -2 0 10.53 19.04 11.76 o 14 -2 0 27.36 25.84 14.59 o 1 -1 0 17082.62 15421.09 53.10 o 3 -1 0 9685.08 9960.85 27.13 o 5 -1 0 696.01 743.95 11.60 o 7 -1 0 964.39 1017.63 9.00 o 9 -1 0 203.22 187.09 8.44 o 11 -1 0 147.26 135.67 10.78 o 13 -1 0 484.44 497.68 17.46 o 15 -1 0 18.69 18.77 15.99 o 2 0 0 10713.97 11111.49 47.89 o 4 0 0 14325.03 15058.02 40.78 o 6 0 0 6.83 9.01 5.57 o 8 0 0 523.34 540.52 8.87 o 10 0 0 354.91 388.96 11.00 o 12 0 0 1369.00 1378.51 20.19 o 14 0 0 73.14 80.90 16.98 o 16 0 0 227.39 248.00 33.60 o 1 1 0 17084.87 15577.89 113.63 o 3 1 0 9678.68 9912.86 33.84 o 5 1 0 695.62 737.93 8.29 o 7 1 0 964.70 1008.17 10.85 o 9 1 0 202.95 198.49 9.85 o 11 1 0 147.27 137.90 12.94 o 13 1 0 484.89 483.72 17.87 o 15 1 0 18.54 19.06 22.41 o 2 2 0 927.64 920.40 8.19 o 4 2 0 5189.08 5136.23 31.61 o 6 2 0 3076.20 3264.36 22.84 o 8 2 0 1998.38 2033.78 18.11 o 10 2 0 255.04 307.00 15.81 o 12 2 0 10.52 5.93 16.73 o 14 2 0 27.66 0.28 21.19 o 3 3 0 2707.03 2803.76 70.62 o 5 3 0 51.26 48.21 9.01 o 7 3 0 303.53 333.97 12.71 o 9 3 0 798.93 742.05 17.41 o 11 3 0 40.21 24.89 16.01 o 13 3 0 188.29 174.84 21.67 o 15 3 0 83.87 90.04 25.94 o 4 4 0 137.93 133.10 15.68 o 6 4 0 64.93 54.44 16.76 o 8 4 0 501.29 497.34 23.32 o 10 4 0 334.79 331.42 27.40 o 12 4 0 155.44 185.47 32.48 o 14 4 0 361.87 398.53 40.80 o -4 -8 1 33.50 41.85 16.59 o -2 -8 1 120.69 154.66 33.39 o 0 -8 1 41.70 38.79 23.24 o 2 -8 1 129.38 182.10 32.66 o 4 -8 1 174.77 214.20 35.71 o -9 -7 1 67.37 62.66 16.41 o -7 -7 1 11.31 -4.40 14.61 o -5 -7 1 107.03 89.47 15.74 o -3 -7 1 151.35 107.46 16.25 o -1 -7 1 84.95 76.95 17.77 o 1 -7 1 113.10 85.32 17.13 o 3 -7 1 194.26 158.58 13.83 o 5 -7 1 258.16 259.75 17.09 o 7 -7 1 102.25 105.99 14.54 o 9 -7 1 31.45 7.28 17.61 o -10 -6 1 75.68 105.76 14.47 o -8 -6 1 519.89 587.86 31.27 o -6 -6 1 59.08 52.69 9.75 o -4 -6 1 66.81 62.03 13.45 o -2 -6 1 106.75 84.33 15.25 o 0 -6 1 280.03 294.30 15.66 o 2 -6 1 52.32 44.78 14.79 o 4 -6 1 75.90 63.33 10.19 o 6 -6 1 642.19 588.20 14.52 o 8 -6 1 48.75 61.78 10.63 o 10 -6 1 506.49 524.70 16.39 o -13 -5 1 30.58 25.65 25.30 o -11 -5 1 69.54 68.34 14.19 o -9 -5 1 7.38 14.69 10.85 o -7 -5 1 1511.13 1484.14 15.67 o -5 -5 1 1131.83 1072.04 14.76 o -3 -5 1 547.45 518.01 8.50 o -1 -5 1 878.70 793.54 15.94 o 1 -5 1 78.07 97.69 13.35 o 3 -5 1 531.11 511.76 8.93 o 5 -5 1 715.90 671.99 12.05 o 7 -5 1 46.16 62.60 11.77 o 9 -5 1 163.59 178.63 11.06 o 11 -5 1 118.88 125.19 13.66 o 13 -5 1 141.97 161.76 25.45 o -14 -4 1 73.58 96.26 26.14 o -12 -4 1 33.41 32.78 12.84 o -10 -4 1 70.63 56.68 9.80 o -8 -4 1 657.09 701.98 11.79 o -6 -4 1 397.80 404.09 10.00 o -4 -4 1 63.06 45.99 6.23 o -2 -4 1 2231.05 2243.78 38.75 o 0 -4 1 1064.62 1091.96 15.43 o 2 -4 1 2555.98 2382.78 15.81 o 4 -4 1 186.40 174.12 5.21 o 6 -4 1 212.99 214.50 6.88 o 8 -4 1 379.44 363.85 8.10 o 10 -4 1 876.31 873.44 12.16 o 12 -4 1 368.21 393.42 16.77 o 14 -4 1 229.47 251.69 19.72 o -15 -3 1 236.91 233.41 23.73 o -13 -3 1 70.44 90.04 13.55 o -11 -3 1 37.59 39.16 10.00 o -9 -3 1 1162.45 1166.74 11.40 o -7 -3 1 146.89 152.19 6.32 o -5 -3 1 731.79 780.22 5.52 o -3 -3 1 8129.47 8189.98 23.32 o -1 -3 1 1695.96 1718.07 11.57 o 1 -3 1 4777.87 4710.05 31.54 o 3 -3 1 5119.83 5333.81 27.62 o 5 -3 1 1837.43 1829.80 9.47 o 7 -3 1 473.12 483.56 7.22 o 9 -3 1 320.97 312.83 8.28 o 11 -3 1 71.16 75.43 10.62 o 13 -3 1 15.29 21.44 13.64 o 15 -3 1 263.58 274.81 24.23 o -14 -2 1 25.57 28.00 14.36 o -12 -2 1 270.61 249.82 12.73 o -10 -2 1 141.12 121.64 9.20 o -8 -2 1 1454.83 1517.07 11.19 o -6 -2 1 2639.98 2738.63 11.63 o -4 -2 1 1255.52 1158.93 5.84 o -2 -2 1 5661.78 5292.25 24.34 o 0 -2 1 570.12 561.97 9.77 o 2 -2 1 5162.86 5100.17 16.27 o 4 -2 1 4449.32 4531.51 15.93 o 6 -2 1 832.47 872.28 10.48 o 8 -2 1 1478.93 1515.93 13.76 o 10 -2 1 980.73 985.89 13.87 o 12 -2 1 43.24 37.57 11.93 o 14 -2 1 191.01 179.95 15.47 o -15 -1 1 120.84 126.20 15.89 o -13 -1 1 277.88 260.11 13.83 o -11 -1 1 310.13 278.86 11.38 o -9 -1 1 226.27 225.76 8.13 o -7 -1 1 1259.68 1273.22 9.63 o -5 -1 1 1816.40 1978.11 9.78 o -3 -1 1 7381.31 7511.93 18.89 o -1 -1 1 4107.31 3756.22 23.25 o 1 -1 1 4638.02 4203.03 16.48 o 3 -1 1 14275.86 14193.71 32.65 o 5 -1 1 51.40 59.92 4.33 o 7 -1 1 518.48 593.45 6.98 o 9 -1 1 33.32 22.35 7.49 o 11 -1 1 38.45 30.37 10.53 o 13 -1 1 45.97 46.37 13.13 o 15 -1 1 130.14 124.79 16.68 o -16 0 1 370.41 348.73 34.03 o -14 0 1 599.78 584.71 23.16 o -12 0 1 11.49 23.35 11.51 o -10 0 1 145.76 124.86 9.96 o -8 0 1 301.61 293.35 8.09 o -6 0 1 4914.11 5562.39 28.73 o -4 0 1 11682.56 12856.33 37.95 o -2 0 1 3721.97 4020.71 14.56 o 2 0 1 490.67 511.29 4.39 o 4 0 1 385.19 347.91 5.04 o 6 0 1 6636.78 7260.70 22.54 o 8 0 1 643.98 686.26 9.37 o 10 0 1 68.40 67.20 9.54 o 12 0 1 952.67 945.16 17.97 o 14 0 1 264.37 258.78 18.21 o 16 0 1 27.41 82.27 42.53 o -15 1 1 121.24 121.32 22.08 o -13 1 1 277.50 290.36 16.81 o -11 1 1 311.00 294.56 13.90 o -9 1 1 225.89 232.21 9.92 o -7 1 1 1259.00 1255.33 13.46 o -5 1 1 1816.72 2006.50 27.28 o -3 1 1 7379.43 7485.25 24.95 o -1 1 1 4107.24 3886.44 60.33 o 1 1 1 4641.38 4214.76 77.82 o 3 1 1 14277.25 14325.88 54.70 o 5 1 1 51.38 58.24 5.39 o 7 1 1 519.54 590.04 8.58 o 9 1 1 33.25 28.42 8.59 o 11 1 1 38.62 20.08 12.08 o 13 1 1 46.02 30.77 15.59 o 15 1 1 130.04 134.83 23.02 o -14 2 1 25.51 7.59 20.83 o -12 2 1 270.54 269.56 18.33 o -10 2 1 141.50 110.61 14.28 o -8 2 1 1454.28 1542.67 16.40 o -6 2 1 2637.95 2756.79 32.67 o -4 2 1 1255.81 1180.23 20.92 o -2 2 1 5662.44 5390.83 51.05 o 2 2 1 5163.98 5069.05 71.51 o 4 2 1 4454.62 4549.24 18.17 o 6 2 1 833.43 846.51 15.61 o 8 2 1 1479.06 1481.73 21.11 o 10 2 1 982.13 994.55 38.49 o 12 2 1 43.34 51.80 17.34 o 14 2 1 191.18 186.32 22.32 o -15 3 1 236.38 220.61 26.17 o -13 3 1 70.22 84.01 20.52 o -11 3 1 37.49 36.44 15.86 o -9 3 1 1160.48 1191.97 19.68 o -7 3 1 146.77 151.02 11.46 o -5 3 1 732.57 783.31 12.08 o -3 3 1 8129.06 8274.79 42.01 o 1 3 1 4779.31 4788.10 35.09 o 3 3 1 5119.31 5417.50 38.36 o 5 3 1 1838.68 1815.26 25.13 o 7 3 1 472.46 490.12 13.08 o 9 3 1 321.29 324.77 15.49 o 11 3 1 70.96 68.35 17.11 o 13 3 1 15.41 -0.05 20.09 o 15 3 1 263.84 304.09 39.62 o -14 4 1 73.54 88.32 38.12 o -12 4 1 33.38 61.38 31.20 o -10 4 1 70.76 68.35 26.81 o -8 4 1 657.00 677.79 26.65 o -6 4 1 397.04 412.68 20.14 o -4 4 1 63.44 34.55 14.70 o 4 4 1 185.79 162.17 15.01 o 6 4 1 214.03 175.31 18.16 o 8 4 1 379.69 365.53 23.44 o 10 4 1 876.13 859.22 32.31 o 12 4 1 368.60 428.74 33.23 o 14 4 1 229.25 262.78 41.35 o -6 -8 2 59.25 64.19 21.17 o -4 -8 2 19.15 16.63 19.14 o -2 -8 2 33.59 82.76 30.89 o 0 -8 2 72.39 53.15 22.68 o 2 -8 2 68.71 92.13 32.39 o 4 -8 2 172.82 192.44 36.36 o -9 -7 2 77.08 77.45 17.07 o -7 -7 2 163.57 122.68 15.98 o -5 -7 2 59.46 59.49 15.31 o -3 -7 2 58.24 51.53 12.13 o -1 -7 2 266.40 223.03 18.76 o 1 -7 2 367.57 398.28 19.79 o 3 -7 2 33.40 55.36 13.96 o 5 -7 2 28.38 34.43 11.32 o 7 -7 2 6.93 15.15 12.40 o 9 -7 2 22.14 38.92 23.07 o -10 -6 2 43.95 64.84 13.99 o -8 -6 2 327.04 329.43 12.77 o -6 -6 2 292.37 270.10 14.15 o -4 -6 2 433.92 406.08 21.34 o -2 -6 2 207.87 196.76 14.69 o 0 -6 2 743.34 714.18 18.26 o 2 -6 2 741.14 755.81 18.91 o 4 -6 2 304.96 317.80 11.80 o 6 -6 2 1149.99 1097.96 24.83 o 8 -6 2 100.70 90.94 10.85 o 10 -6 2 513.41 581.95 16.80 o -13 -5 2 29.52 19.61 19.29 o -11 -5 2 276.02 291.45 14.95 o -9 -5 2 162.37 160.15 11.80 o -7 -5 2 804.77 818.03 11.11 o -5 -5 2 917.86 897.45 11.97 o -3 -5 2 78.61 94.06 6.99 o -1 -5 2 292.49 283.19 14.67 o 1 -5 2 1107.19 1018.09 17.37 o 3 -5 2 512.63 487.35 8.73 o 5 -5 2 904.82 932.84 13.95 o 7 -5 2 1827.36 1703.82 13.92 o 9 -5 2 282.96 289.29 11.11 o 11 -5 2 84.15 103.82 12.88 o 13 -5 2 76.28 80.80 36.25 o -14 -4 2 42.28 48.17 22.11 o -12 -4 2 118.42 141.29 14.13 o -10 -4 2 35.45 29.17 10.01 o -8 -4 2 61.74 67.22 8.36 o -6 -4 2 479.19 480.55 7.73 o -4 -4 2 1383.21 1324.96 12.94 o -2 -4 2 3126.38 3099.87 16.37 o 0 -4 2 3228.50 3219.59 25.62 o 2 -4 2 1899.93 1855.35 26.13 o 4 -4 2 1174.09 1141.89 10.29 o 6 -4 2 8.15 7.31 6.45 o 8 -4 2 160.77 144.68 7.95 o 10 -4 2 190.65 203.09 9.85 o 12 -4 2 823.49 858.63 28.45 o 14 -4 2 281.11 277.66 33.68 o -15 -3 2 189.89 220.70 23.96 o -13 -3 2 37.49 43.86 13.81 o -11 -3 2 149.76 133.79 10.33 o -9 -3 2 525.15 500.01 9.29 o -7 -3 2 1171.01 1170.59 10.85 o -5 -3 2 358.65 367.05 5.44 o -3 -3 2 4631.43 4595.66 29.13 o -1 -3 2 1624.06 1694.58 24.61 o 1 -3 2 1365.60 1360.36 8.34 o 3 -3 2 161.79 177.63 9.05 o 5 -3 2 105.58 114.47 4.73 o 7 -3 2 111.54 118.19 5.97 o 9 -3 2 67.00 53.13 6.68 o 11 -3 2 47.13 39.91 10.11 o 13 -3 2 359.63 374.98 15.95 o 15 -3 2 124.69 131.28 24.31 o -16 -2 2 54.64 37.35 27.77 o -14 -2 2 77.43 69.90 14.56 o -12 -2 2 132.00 146.57 12.15 o -10 -2 2 492.73 514.12 10.04 o -8 -2 2 141.05 155.44 7.25 o -6 -2 2 282.82 303.61 6.23 o -4 -2 2 1417.59 1328.72 9.06 o -2 -2 2 1868.47 1840.54 16.83 o 0 -2 2 686.12 663.03 12.36 o 2 -2 2 420.11 397.82 7.78 o 4 -2 2 268.03 273.52 4.38 o 6 -2 2 112.95 109.16 5.29 o 8 -2 2 648.41 660.32 7.58 o 10 -2 2 269.83 248.40 9.86 o 12 -2 2 87.65 95.30 12.26 o 14 -2 2 103.81 91.39 15.71 o -15 -1 2 93.80 87.40 15.96 o -13 -1 2 222.17 235.57 13.21 o -11 -1 2 502.92 528.00 12.78 o -9 -1 2 729.90 748.44 9.67 o -7 -1 2 863.64 929.88 12.13 o -5 -1 2 1911.88 1943.90 19.03 o -3 -1 2 4225.49 4165.36 20.08 o -1 -1 2 10517.12 9542.31 32.22 o 1 -1 2 1827.80 1810.98 13.32 o 3 -1 2 7437.93 7493.01 27.24 o 5 -1 2 2187.47 2261.18 13.28 o 7 -1 2 1396.79 1561.84 8.92 o 9 -1 2 352.17 355.80 8.94 o 11 -1 2 732.30 731.99 19.57 o 13 -1 2 184.89 189.48 13.90 o 15 -1 2 31.46 22.91 16.41 o -16 0 2 146.40 159.77 20.68 o -14 0 2 580.85 644.47 33.40 o -12 0 2 54.37 48.15 11.80 o -10 0 2 71.05 68.19 9.89 o -8 0 2 1.12 -6.85 6.85 o -6 0 2 902.54 944.91 9.05 o -4 0 2 3.12 6.17 4.09 o -2 0 2 53998.06 55491.39 145.38 o 0 0 2 5669.10 5450.70 42.62 o 2 0 2 8229.80 8214.36 23.76 o 4 0 2 6377.87 6339.21 55.99 o 6 0 2 3007.59 3053.04 21.64 o 8 0 2 419.97 406.46 9.85 o 10 0 2 47.78 35.89 9.43 o 12 0 2 776.10 766.74 14.74 o 14 0 2 94.95 88.27 17.47 o 16 0 2 77.97 38.35 45.84 o -15 1 2 94.15 73.58 21.65 o -13 1 2 222.41 246.14 16.09 o -11 1 2 501.23 515.64 15.32 o -9 1 2 728.60 764.06 11.85 o -7 1 2 864.64 946.06 9.73 o -5 1 2 1913.58 1962.23 20.14 o -3 1 2 4223.05 4196.05 25.64 o -1 1 2 10511.73 9618.89 69.13 o 1 1 2 1825.49 1736.42 44.84 o 3 1 2 7444.23 7434.51 42.69 o 5 1 2 2187.43 2277.30 26.16 o 7 1 2 1397.81 1535.81 16.70 o 9 1 2 351.72 345.62 10.18 o 11 1 2 731.03 729.79 15.77 o 13 1 2 185.15 180.64 16.58 o 15 1 2 31.37 37.78 23.71 o -16 2 2 54.61 9.02 31.60 o -14 2 2 77.32 59.98 20.94 o -12 2 2 132.57 149.03 17.21 o -10 2 2 492.11 493.32 16.82 o -8 2 2 140.68 137.23 10.37 o -6 2 2 282.76 312.86 10.57 o -4 2 2 1416.67 1332.52 28.93 o -2 2 2 1865.92 1875.32 29.07 o 0 2 2 684.51 677.18 6.33 o 2 2 2 420.79 392.71 8.56 o 4 2 2 269.06 262.89 6.79 o 6 2 2 113.74 102.55 7.47 o 8 2 2 650.42 648.29 12.28 o 10 2 2 269.34 240.07 14.80 o 12 2 2 87.70 76.07 17.53 o 14 2 2 103.31 79.61 22.29 o -15 3 2 190.05 199.55 24.88 o -13 3 2 37.40 16.21 19.05 o -11 3 2 150.69 125.21 16.56 o -9 3 2 523.83 484.59 16.16 o -7 3 2 1171.19 1168.42 16.56 o -5 3 2 359.46 360.49 14.39 o -3 3 2 4632.41 4696.60 124.57 o -1 3 2 1619.07 1762.21 15.78 o 1 3 2 1366.18 1397.12 14.66 o 3 3 2 162.01 156.30 7.85 o 5 3 2 105.35 110.97 9.19 o 7 3 2 111.74 109.45 10.70 o 9 3 2 66.79 37.97 12.73 o 11 3 2 46.89 38.49 17.76 o 13 3 2 359.87 370.11 23.42 o 15 3 2 124.74 118.60 27.53 o -14 4 2 42.31 47.83 38.17 o -12 4 2 117.67 124.32 29.96 o -10 4 2 35.69 24.12 25.12 o -8 4 2 61.52 65.74 19.96 o -6 4 2 478.70 486.75 20.84 o -4 4 2 1383.37 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