#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015863.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_2015863_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 107.275 _cell_angle_gamma 90.000 _cell_length_a 12.7003 _cell_length_b 6.9721 _cell_length_c 18.4223 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7973 _[local]_cod_data_source_file gz3065Asup2.hkl _[local]_cod_data_source_block A #BEGIN Tags that were not found in dictionaries: _shelx_title ' sd14a in C2 CRYSTAL A' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.74 _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 84.22 100.40 66.44 o 2 -8 0 211.89 189.13 40.59 o 4 -8 0 56.63 18.07 29.95 o 6 -8 0 31.45 44.92 89.35 o 1 -7 0 14.94 57.59 24.93 o 3 -7 0 35.26 21.38 25.62 o 5 -7 0 52.20 13.77 22.64 o 7 -7 0 31.77 44.14 28.40 o 0 -6 0 104.89 109.67 19.99 o 2 -6 0 845.52 802.03 30.53 o 4 -6 0 50.77 37.47 26.97 o 6 -6 0 191.91 181.26 22.96 o 8 -6 0 84.31 106.53 35.65 o 10 -6 0 94.51 57.39 45.59 o 1 -5 0 15.28 -0.73 12.71 o 3 -5 0 469.12 455.56 23.04 o 5 -5 0 160.26 117.58 16.00 o 7 -5 0 45.10 110.32 20.43 o 9 -5 0 189.27 189.72 59.92 o 11 -5 0 62.26 14.17 46.26 o 0 -4 0 2749.15 2786.20 40.37 o 2 -4 0 142.30 146.32 14.77 o 4 -4 0 31.85 22.27 12.75 o 6 -4 0 5.31 19.05 18.94 o 8 -4 0 731.35 712.19 37.06 o 10 -4 0 129.31 145.48 45.36 o 1 -3 0 3172.98 3186.04 20.17 o 3 -3 0 1346.88 1508.03 26.69 o 5 -3 0 1046.15 1133.12 25.08 o 7 -3 0 5.08 28.07 35.58 o 9 -3 0 612.09 636.67 46.99 o 0 -2 0 1737.67 1813.83 33.75 o 2 -2 0 1363.95 1312.18 14.50 o 4 -2 0 3051.85 2942.40 28.83 o 6 -2 0 707.69 757.19 21.00 o 8 -2 0 168.82 86.46 30.75 o 1 -1 0 1907.84 1859.29 21.07 o 3 -1 0 245.23 262.04 24.62 o 5 -1 0 233.36 384.79 41.15 o 7 -1 0 69.73 76.79 66.11 o 2 0 0 11646.28 9955.27 45.05 o 4 0 0 53.40 38.88 12.21 o 6 0 0 446.66 489.30 11.50 o 8 0 0 838.59 818.23 23.94 o 10 0 0 97.66 71.47 25.12 o 12 0 0 133.34 110.08 48.96 o 14 0 0 1516.15 1492.63 61.72 o 1 1 0 1909.79 1843.27 72.04 o 3 1 0 246.00 236.01 14.79 o 5 1 0 232.93 352.01 16.13 o 7 1 0 70.14 44.13 17.13 o 9 1 0 10.53 -3.99 44.80 o 11 1 0 275.11 224.76 38.14 o 13 1 0 369.64 298.57 38.02 o 15 1 0 123.91 54.53 61.72 o 0 2 0 1735.55 1818.46 31.68 o 2 2 0 1363.64 1297.56 28.32 o 4 2 0 3054.87 2921.32 27.95 o 6 2 0 707.66 824.26 23.61 o 8 2 0 168.47 168.52 38.94 o 10 2 0 768.33 679.47 32.24 o 12 2 0 24.42 -11.00 37.15 o 14 2 0 29.02 -23.01 42.18 o 1 3 0 3172.28 3171.49 23.55 o 3 3 0 1345.97 1413.99 28.42 o 5 3 0 1047.59 1155.75 24.92 o 7 3 0 4.96 14.74 31.35 o 9 3 0 614.33 596.03 59.24 o 11 3 0 109.61 96.34 38.26 o 13 3 0 37.55 -22.44 41.71 o 0 4 0 2746.07 2694.08 34.31 o 2 4 0 141.88 130.41 18.05 o 4 4 0 31.92 32.78 18.72 o 6 4 0 5.30 -25.67 25.67 o 8 4 0 732.03 781.11 36.80 o 10 4 0 130.01 228.66 70.24 o 12 4 0 21.69 -34.68 51.44 o 1 5 0 15.26 16.65 23.44 o 3 5 0 468.92 452.17 22.73 o 5 5 0 160.22 171.90 28.76 o 7 5 0 44.78 130.09 53.09 o 9 5 0 189.38 340.18 136.79 o 11 5 0 62.32 111.44 48.60 o 0 6 0 105.20 139.46 38.67 o 2 6 0 845.35 658.42 45.48 o 4 6 0 50.86 87.31 93.57 o 6 6 0 191.33 266.77 48.26 o 8 6 0 83.79 183.23 129.63 o 10 6 0 94.44 347.68 164.11 o 1 7 0 15.07 46.46 33.88 o 3 7 0 35.34 -13.04 49.69 o 5 7 0 52.09 -5.06 55.15 o 7 7 0 31.97 -11.07 58.01 o 9 7 0 293.42 214.28 68.30 o 0 8 0 83.54 -45.87 59.92 o 2 8 0 211.77 180.56 63.18 o 4 8 0 56.51 -60.49 60.49 o -6 -8 1 37.12 74.88 65.29 o -4 -8 1 2.02 -28.93 28.93 o -2 -8 1 14.14 29.06 24.90 o 0 -8 1 54.90 165.83 48.64 o 2 -8 1 90.27 112.00 27.99 o 4 -8 1 0.22 26.58 32.31 o -7 -7 1 7.99 -10.06 24.93 o -5 -7 1 67.12 22.58 24.28 o -3 -7 1 46.55 67.64 23.74 o -1 -7 1 289.10 324.44 19.25 o 1 -7 1 82.22 82.24 36.30 o 3 -7 1 17.13 42.50 21.83 o 5 -7 1 12.06 32.07 27.49 o 7 -7 1 4.82 30.24 33.95 o -10 -6 1 32.09 11.13 47.95 o -8 -6 1 33.79 62.31 27.69 o -6 -6 1 106.50 106.05 24.31 o -4 -6 1 539.83 498.34 38.90 o -2 -6 1 420.53 445.36 19.87 o 0 -6 1 90.02 74.92 15.80 o 2 -6 1 932.26 872.89 27.17 o 4 -6 1 20.11 56.09 28.35 o 6 -6 1 241.40 289.02 21.16 o 8 -6 1 54.52 18.99 33.42 o 10 -6 1 181.63 168.98 51.10 o -11 -5 1 42.02 2.02 39.91 o -9 -5 1 100.97 217.29 80.86 o -7 -5 1 269.46 285.93 31.78 o -5 -5 1 413.51 335.46 21.54 o -3 -5 1 364.69 356.68 16.77 o -1 -5 1 287.78 266.28 12.81 o 1 -5 1 367.96 358.02 13.54 o 3 -5 1 84.95 91.09 23.68 o 5 -5 1 456.03 426.92 30.36 o 7 -5 1 410.26 443.88 27.25 o 9 -5 1 146.26 74.15 47.22 o 11 -5 1 5.50 15.91 53.91 o -10 -4 1 8.33 -26.70 36.31 o -8 -4 1 98.86 372.75 47.78 o -6 -4 1 696.45 686.52 28.20 o -4 -4 1 61.08 80.49 13.99 o -2 -4 1 49.74 45.80 9.42 o 0 -4 1 819.16 830.44 13.27 o 2 -4 1 762.81 747.02 14.70 o 4 -4 1 776.91 769.14 15.76 o 6 -4 1 90.79 81.95 24.47 o 8 -4 1 119.21 122.15 46.77 o 10 -4 1 145.49 119.17 51.04 o -9 -3 1 1104.87 1055.91 44.69 o -7 -3 1 808.10 801.86 29.72 o -5 -3 1 5758.81 5859.82 43.59 o -3 -3 1 3618.93 3700.16 18.00 o -1 -3 1 2065.91 2112.36 21.88 o 1 -3 1 1505.79 1545.89 23.89 o 3 -3 1 1037.98 1140.48 25.78 o 5 -3 1 2798.86 2975.41 47.94 o 7 -3 1 446.10 408.11 38.73 o 9 -3 1 948.25 927.52 48.74 o -8 -2 1 386.35 408.15 45.00 o -6 -2 1 1473.51 1559.61 38.00 o -4 -2 1 4528.78 4571.02 86.23 o -2 -2 1 1349.21 1317.64 11.46 o 0 -2 1 1374.94 1449.94 28.03 o 2 -2 1 885.82 811.27 12.69 o 4 -2 1 755.62 715.65 18.71 o 6 -2 1 278.55 290.23 26.80 o 8 -2 1 291.82 329.41 43.34 o -7 -1 1 534.43 508.73 27.54 o -5 -1 1 667.96 731.05 49.42 o -3 -1 1 5121.58 5086.68 144.23 o -1 -1 1 14465.41 13273.31 39.71 o 1 -1 1 26761.13 24590.22 60.52 o 3 -1 1 194.28 181.58 9.36 o 5 -1 1 4321.59 3924.93 27.99 o 7 -1 1 663.96 718.10 22.78 o 9 -1 1 276.76 291.47 31.03 o 11 -1 1 325.07 301.47 38.96 o 13 -1 1 107.89 95.28 49.64 o -14 0 1 66.83 72.35 46.54 o -12 0 1 2.22 9.18 51.97 o -10 0 1 1883.87 1846.30 55.99 o -8 0 1 96.14 79.96 19.00 o -6 0 1 314.86 280.17 11.73 o -4 0 1 1591.78 1614.60 18.78 o -2 0 1 0.97 9.61 9.84 o 2 0 1 13825.72 12972.89 46.18 o 4 0 1 11024.34 10666.15 35.10 o 6 0 1 393.71 374.23 12.99 o 8 0 1 3.36 37.17 47.08 o 10 0 1 68.68 68.08 27.27 o 12 0 1 92.43 82.25 37.08 o 14 0 1 55.41 -9.50 57.39 o -15 1 1 16.21 -51.94 57.22 o -13 1 1 419.97 379.35 33.56 o -11 1 1 189.39 195.31 78.81 o -9 1 1 562.82 537.40 46.43 o -7 1 1 533.82 610.90 29.37 o -5 1 1 665.18 721.47 17.72 o -3 1 1 5117.62 5107.36 42.99 o -1 1 1 14463.30 13279.12 46.58 o 1 1 1 26761.14 24585.51 78.71 o 3 1 1 194.25 175.89 10.47 o 5 1 1 4322.37 3885.25 36.63 o 7 1 1 663.62 694.97 18.86 o 9 1 1 277.15 268.90 27.98 o 11 1 1 324.46 307.86 36.44 o 13 1 1 107.54 17.80 47.56 o -14 2 1 4.50 -1.57 39.21 o -12 2 1 291.71 294.99 36.41 o -10 2 1 313.06 256.86 30.28 o -8 2 1 386.67 412.63 24.04 o -6 2 1 1472.83 1564.02 23.94 o -4 2 1 4535.97 4542.42 63.31 o -2 2 1 1347.47 1300.98 20.34 o 0 2 1 1375.63 1380.55 31.24 o 2 2 1 885.44 808.02 13.95 o 4 2 1 757.62 705.58 16.04 o 6 2 1 277.52 270.04 18.61 o 8 2 1 292.40 311.87 22.91 o 10 2 1 404.02 383.91 34.48 o 12 2 1 57.92 -3.50 48.03 o 14 2 1 21.66 -45.14 45.14 o -13 3 1 240.12 207.41 41.13 o -11 3 1 131.38 169.81 42.72 o -9 3 1 1106.72 1091.66 31.51 o -7 3 1 807.41 777.33 26.18 o -5 3 1 5759.05 5819.07 58.52 o -3 3 1 3618.38 3702.37 26.19 o -1 3 1 2066.83 2036.92 21.71 o 1 3 1 1502.99 1539.03 26.65 o 3 3 1 1040.50 1091.49 20.98 o 5 3 1 2797.07 2919.83 41.58 o 7 3 1 446.23 448.69 24.19 o 9 3 1 948.59 969.39 45.46 o 11 3 1 701.16 714.90 44.25 o 13 3 1 5.14 -45.13 45.13 o -12 4 1 63.64 102.65 51.77 o -10 4 1 8.23 52.82 88.54 o -8 4 1 99.37 148.72 34.41 o -6 4 1 696.01 690.53 31.38 o -4 4 1 60.83 36.22 16.56 o -2 4 1 49.94 27.20 14.99 o 0 4 1 819.82 820.32 17.83 o 2 4 1 763.21 759.50 39.40 o 4 4 1 775.30 787.28 24.33 o 6 4 1 90.18 48.75 28.30 o 8 4 1 119.01 158.39 35.11 o 10 4 1 146.31 160.92 37.88 o 12 4 1 348.92 439.19 66.61 o -11 5 1 42.03 93.90 94.86 o -9 5 1 100.85 241.05 107.11 o -7 5 1 269.59 381.46 43.28 o -5 5 1 412.03 372.29 34.43 o -3 5 1 365.05 353.93 21.89 o -1 5 1 288.21 277.65 66.64 o 1 5 1 367.25 350.98 29.65 o 3 5 1 85.14 81.56 29.68 o 5 5 1 455.98 446.44 32.57 o 7 5 1 410.48 475.83 70.18 o 9 5 1 146.05 222.44 43.96 o 11 5 1 5.45 11.15 42.07 o -10 6 1 32.06 211.89 132.10 o -8 6 1 33.67 57.95 59.36 o -6 6 1 106.25 96.69 34.30 o -4 6 1 540.31 551.95 77.60 o -2 6 1 420.29 386.39 51.55 o 0 6 1 90.11 65.83 29.44 o 2 6 1 932.34 764.14 55.71 o 4 6 1 19.91 33.52 56.10 o 6 6 1 241.46 242.54 35.92 o 8 6 1 54.60 32.31 83.95 o 10 6 1 181.98 308.34 136.85 o -9 7 1 92.37 126.65 66.39 o -7 7 1 7.90 2.98 44.52 o -5 7 1 67.47 94.61 52.95 o -3 7 1 46.62 7.64 47.95 o -1 7 1 289.30 238.01 41.06 o 1 7 1 82.48 -7.40 31.01 o 3 7 1 17.35 43.06 46.77 o 5 7 1 12.13 50.48 61.22 o 7 7 1 4.79 -39.69 58.46 o -4 8 1 2.00 -68.02 68.02 o -2 8 1 14.18 -0.73 59.08 o 0 8 1 55.00 -48.69 48.69 o 2 8 1 90.20 17.93 57.39 o 4 8 1 0.23 -60.65 60.65 o -6 -8 2 57.23 121.20 65.63 o -4 -8 2 3.31 -29.12 29.12 o -2 -8 2 15.81 22.38 25.03 o 0 -8 2 186.58 276.65 37.86 o 2 -8 2 23.79 157.57 40.33 o 4 -8 2 16.15 49.46 33.82 o -7 -7 2 15.67 -7.17 30.45 o -5 -7 2 1.75 -22.10 32.24 o -3 -7 2 216.28 179.47 21.21 o -1 -7 2 110.51 178.79 31.36 o 1 -7 2 14.11 10.55 20.91 o 3 -7 2 225.60 250.48 27.80 o 5 -7 2 96.20 131.30 26.43 o 7 -7 2 36.67 79.48 31.88 o -10 -6 2 34.85 55.17 54.02 o -8 -6 2 45.88 49.21 38.31 o -6 -6 2 199.80 154.22 20.64 o -4 -6 2 2391.56 2254.34 35.71 o -2 -6 2 145.11 302.30 73.92 o 0 -6 2 12.24 5.46 15.08 o 2 -6 2 132.76 227.27 26.30 o 4 -6 2 605.64 578.49 22.65 o 6 -6 2 120.73 138.67 39.98 o 8 -6 2 83.23 120.02 33.71 o -11 -5 2 72.40 31.70 43.85 o 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32.77 o -4 -2 2 20576.92 21086.95 85.34 o -2 -2 2 990.62 970.58 11.98 o 0 -2 2 78.34 94.37 8.51 o 2 -2 2 1609.57 1559.76 19.15 o 4 -2 2 1348.88 1374.03 13.38 o 6 -2 2 485.45 509.60 20.12 o 8 -2 2 394.00 422.67 52.56 o -7 -1 2 293.91 328.60 59.59 o -5 -1 2 984.51 1081.06 20.56 o -3 -1 2 358.12 389.40 13.38 o -1 -1 2 5048.66 4710.35 20.07 o 1 -1 2 1007.22 1054.65 10.20 o 3 -1 2 1446.14 1406.34 11.26 o 5 -1 2 548.42 488.63 18.72 o 7 -1 2 659.86 637.17 22.04 o 9 -1 2 116.63 83.04 21.92 o 11 -1 2 44.49 84.87 27.83 o 13 -1 2 135.97 130.86 55.31 o -14 0 2 78.10 71.39 40.92 o -12 0 2 395.88 388.57 33.73 o -10 0 2 47.21 -33.17 33.17 o -8 0 2 35.14 -17.85 38.31 o -6 0 2 761.71 634.10 12.81 o -4 0 2 154.46 171.47 8.36 o -2 0 2 74.90 125.43 8.02 o 0 0 2 3340.74 2866.14 29.40 o 2 0 2 16786.38 15772.86 90.38 o 4 0 2 563.23 626.07 14.02 o 6 0 2 165.26 193.77 12.16 o 8 0 2 1030.06 1110.20 28.16 o 10 0 2 62.45 115.20 28.02 o 12 0 2 3.05 33.68 34.13 o 14 0 2 37.20 73.85 62.51 o -15 1 2 69.98 75.33 52.78 o -13 1 2 646.20 575.28 42.97 o -11 1 2 231.54 209.32 26.39 o -9 1 2 560.65 492.08 26.17 o -7 1 2 294.71 275.62 19.37 o -5 1 2 987.80 1083.09 23.76 o -3 1 2 359.18 394.31 21.27 o -1 1 2 5047.99 4639.72 38.79 o 1 1 2 1006.34 1024.60 20.64 o 3 1 2 1443.54 1387.96 15.37 o 5 1 2 547.86 472.34 17.07 o 7 1 2 659.48 634.57 20.66 o 9 1 2 116.01 147.10 34.80 o 11 1 2 44.16 75.05 35.90 o 13 1 2 135.71 76.56 43.17 o -14 2 2 80.03 114.19 39.15 o -12 2 2 809.60 736.52 36.08 o -10 2 2 20.98 -8.74 27.57 o -8 2 2 457.21 503.32 37.24 o -6 2 2 4767.13 4892.82 36.95 o -4 2 2 20561.00 21269.31 85.26 o -2 2 2 990.11 932.60 31.34 o 0 2 2 78.92 94.81 11.13 o 2 2 2 1609.50 1597.17 19.61 o 4 2 2 1347.04 1343.22 19.08 o 6 2 2 487.07 530.64 20.12 o 8 2 2 395.21 396.48 25.47 o 10 2 2 224.57 250.56 37.63 o 12 2 2 285.16 281.36 42.04 o 14 2 2 102.67 79.33 53.12 o -13 3 2 16.41 42.01 38.45 o -11 3 2 145.28 176.69 34.68 o -9 3 2 609.38 662.81 33.08 o -7 3 2 155.83 195.54 34.02 o -5 3 2 1068.94 1101.43 24.71 o -3 3 2 198.72 156.51 13.19 o -1 3 2 508.89 520.77 15.29 o 1 3 2 1839.03 1701.42 19.89 o 3 3 2 4013.78 4086.16 30.20 o 5 3 2 2194.83 2246.09 31.07 o 7 3 2 58.86 84.60 25.76 o 9 3 2 793.11 760.34 31.80 o 11 3 2 129.54 92.72 41.00 o 13 3 2 92.75 11.44 45.51 o -12 4 2 66.68 59.59 46.54 o -10 4 2 244.65 288.99 28.98 o -8 4 2 1329.14 1364.91 31.44 o -6 4 2 384.77 388.52 23.17 o -4 4 2 409.05 447.00 25.35 o -2 4 2 326.26 286.32 18.34 o 0 4 2 170.46 183.53 14.30 o 2 4 2 400.69 463.70 20.86 o 4 4 2 639.21 639.29 28.57 o 6 4 2 1429.13 1363.06 37.30 o 8 4 2 3.34 -18.41 34.71 o 10 4 2 32.78 23.37 43.59 o 12 4 2 60.00 65.15 71.17 o -11 5 2 72.72 264.55 120.32 o -9 5 2 39.94 112.52 64.95 o -7 5 2 9.35 57.85 31.01 o -5 5 2 57.31 54.93 27.38 o -3 5 2 416.93 420.20 28.21 o -1 5 2 613.43 600.55 26.88 o 1 5 2 12.39 30.01 22.72 o 3 5 2 360.96 350.94 23.79 o 5 5 2 300.51 305.86 32.91 o 7 5 2 135.15 195.75 35.66 o 9 5 2 91.52 135.59 43.71 o 11 5 2 26.91 -14.35 45.52 o -10 6 2 34.82 186.79 149.19 o -8 6 2 45.67 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