#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:18:59 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/79/2017912.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017912_Fobs loop_ _publ_author_name 'Wilke, Burkhardt I.' 'Goodenough, Angela K.' 'Bausch, Cory C.' 'Cline, Erika N.' 'Abrams, M. Leigh' 'Fayer, Effrat L.' 'Swenson, Dale C.' 'Cermak, Diana M.' _publ_section_title ; Four novel spirooxazacamphorsultam derivatives ; _journal_coeditor_code GZ3184 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o600 _journal_page_last o605 _journal_volume 66 _journal_year 2010 _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 115.376 _cell_angle_gamma 90.000 _cell_length_a 16.5474 _cell_length_b 7.5668 _cell_length_c 11.5945 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.7593 _cod_data_source_file gz31844sup5.hkl _cod_data_source_block 4 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Kno08_4 in C2 sample #08212 ENC028' _shelx_refln_list_code 4 _shelx_f_calc_maximum 131.86 _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 1 -9 0 292.32 330.74 35.96 o 3 -9 0 519.90 538.93 34.31 o 5 -9 0 339.03 369.54 35.96 o 7 -9 0 362.46 364.84 37.28 o 0 -8 0 865.37 881.63 82.95 o 2 -8 0 17.94 -3.23 6.32 o 4 -8 0 1.88 0.60 7.03 o 6 -8 0 192.54 179.20 26.00 o 8 -8 0 432.16 421.12 70.25 o 10 -8 0 111.58 91.18 14.71 o 1 -7 0 40.09 34.39 4.65 o 3 -7 0 84.27 74.87 6.55 o 5 -7 0 153.22 129.26 8.26 o 7 -7 0 167.10 146.42 12.88 o 9 -7 0 49.18 62.89 8.56 o 11 -7 0 731.22 773.60 48.43 o 13 -7 0 248.26 224.76 26.10 o 0 -6 0 1033.21 956.74 30.96 o 2 -6 0 1210.52 1165.60 24.78 o 4 -6 0 898.75 853.39 21.46 o 6 -6 0 1929.11 1882.94 51.16 o 8 -6 0 135.61 124.39 10.69 o 10 -6 0 507.89 531.15 42.07 o 12 -6 0 122.46 122.90 14.95 o 14 -6 0 129.68 96.94 18.04 o 1 -5 0 366.66 383.30 7.63 o 3 -5 0 1546.86 1615.61 29.19 o 5 -5 0 646.68 619.75 14.19 o 7 -5 0 213.57 202.29 8.18 o 9 -5 0 21.10 18.48 4.28 o 11 -5 0 623.86 628.68 30.23 o 13 -5 0 79.36 63.06 12.83 o 15 -5 0 253.28 266.45 26.60 o 17 -5 0 139.25 152.71 24.71 o 0 -4 0 8929.58 9339.17 213.87 o 2 -4 0 2589.24 2717.25 45.59 o 4 -4 0 255.42 269.74 6.21 o 6 -4 0 1585.97 1629.18 30.27 o 8 -4 0 2835.51 2913.70 69.20 o 10 -4 0 204.43 210.53 9.12 o 12 -4 0 247.80 278.70 14.14 o 14 -4 0 83.63 78.83 12.29 o 16 -4 0 189.98 179.16 22.56 o 18 -4 0 51.00 33.87 19.30 o 1 -3 0 2780.10 2848.77 44.45 o 3 -3 0 1099.84 1041.67 16.83 o 5 -3 0 509.24 565.83 10.17 o 7 -3 0 2551.41 2655.58 55.26 o 9 -3 0 1348.74 1315.09 27.68 o 11 -3 0 1073.27 1088.34 28.95 o 13 -3 0 761.20 737.18 35.41 o 15 -3 0 100.78 106.28 15.13 o 17 -3 0 35.10 36.72 17.91 o 0 -2 0 9771.58 9574.90 195.96 o 2 -2 0 1123.05 1042.50 15.63 o 4 -2 0 8330.35 8121.34 133.49 o 6 -2 0 256.69 266.18 6.63 o 8 -2 0 538.64 548.46 10.94 o 10 -2 0 754.32 750.09 17.67 o 12 -2 0 1186.31 1181.98 37.77 o 14 -2 0 230.67 220.51 12.59 o 16 -2 0 126.88 123.68 25.93 o 18 -2 0 469.13 518.18 52.76 o 1 -1 0 3232.18 2203.26 566.46 o 3 -1 0 6232.21 5841.70 105.24 o 5 -1 0 3504.07 3398.92 58.97 o 7 -1 0 1764.91 1796.39 30.74 o 9 -1 0 1132.31 1171.84 24.13 o 11 -1 0 1092.58 1030.88 24.37 o 13 -1 0 330.20 303.85 13.43 o 15 -1 0 112.31 115.58 10.99 o 17 -1 0 213.12 245.19 22.99 o 19 -1 0 16.43 26.86 15.33 o 4 0 0 8612.19 8030.74 163.25 o 6 0 0 42.39 37.03 2.37 o 8 0 0 5022.15 4948.21 90.79 o 10 0 0 68.22 78.47 3.89 o 12 0 0 219.00 197.62 8.11 o 14 0 0 6.06 1.08 4.86 o 16 0 0 106.59 117.38 12.56 o 18 0 0 73.00 66.96 15.89 o 1 1 0 3286.62 2775.16 115.02 o 3 1 0 6135.53 5695.87 102.40 o 5 1 0 3456.90 3333.74 64.52 o 7 1 0 1820.39 1855.13 40.02 o 9 1 0 1128.24 1167.38 27.23 o 11 1 0 1067.11 1038.60 30.46 o 13 1 0 330.99 310.07 14.85 o 15 1 0 116.46 139.08 14.75 o 17 1 0 211.21 247.99 28.89 o 19 1 0 13.16 2.37 13.50 o 0 2 0 9563.24 9585.24 247.60 o 2 2 0 1123.45 1022.65 18.99 o 4 2 0 8257.03 7887.33 130.43 o 6 2 0 247.31 261.68 6.39 o 8 2 0 571.32 575.87 9.37 o 10 2 0 756.59 739.21 17.12 o 12 2 0 1201.19 1233.15 34.65 o 14 2 0 226.12 207.53 10.16 o 16 2 0 130.18 151.53 21.10 o 18 2 0 473.63 536.35 44.45 o 1 3 0 2717.64 2787.77 55.56 o 3 3 0 1107.49 1016.74 18.38 o 5 3 0 491.65 550.96 12.36 o 7 3 0 2502.58 2556.26 39.43 o 9 3 0 1337.60 1333.47 24.94 o 11 3 0 1092.96 1088.32 33.84 o 13 3 0 760.23 708.27 31.10 o 15 3 0 98.56 83.19 12.56 o 17 3 0 36.66 24.40 12.36 o 0 4 0 9018.46 9136.62 287.10 o 2 4 0 2598.62 2758.71 61.80 o 4 4 0 227.29 237.37 6.91 o 6 4 0 1611.35 1627.44 31.14 o 8 4 0 2821.71 2838.22 60.43 o 10 4 0 214.70 208.04 7.53 o 12 4 0 236.57 233.01 12.61 o 14 4 0 79.67 74.95 11.96 o 16 4 0 191.32 186.72 20.17 o 18 4 0 45.80 56.54 17.96 o 1 5 0 354.38 377.61 11.54 o 3 5 0 1504.35 1530.04 44.05 o 5 5 0 631.39 606.31 16.29 o 7 5 0 205.43 211.67 7.84 o 9 5 0 22.49 23.56 3.38 o 11 5 0 615.72 621.34 22.74 o 13 5 0 79.74 80.41 10.35 o 15 5 0 261.82 305.15 25.54 o 17 5 0 140.22 166.28 31.41 o 0 6 0 1059.76 979.65 42.90 o 2 6 0 1211.37 1143.89 26.36 o 4 6 0 916.36 846.40 27.20 o 6 6 0 1917.88 1912.63 48.80 o 8 6 0 145.59 150.52 9.86 o 10 6 0 509.85 535.62 44.95 o 12 6 0 120.95 119.01 16.87 o 14 6 0 122.66 96.96 14.28 o 1 7 0 34.43 31.29 3.85 o 3 7 0 95.46 90.83 8.13 o 5 7 0 158.29 134.42 10.23 o 7 7 0 164.89 157.30 12.21 o 9 7 0 47.98 37.03 9.72 o 11 7 0 733.87 777.53 48.33 o 13 7 0 247.46 212.75 29.99 o 0 8 0 894.12 919.60 51.16 o 2 8 0 17.33 5.29 8.99 o 4 8 0 3.65 15.69 8.30 o 6 8 0 186.19 187.32 17.63 o 8 8 0 442.94 473.68 32.10 o 10 8 0 108.82 98.91 15.48 o 1 9 0 296.32 320.10 30.37 o 3 9 0 518.18 519.32 34.58 o 5 9 0 335.21 352.86 35.89 o 7 9 0 367.29 380.65 25.65 o -7 -9 1 119.81 129.14 31.03 o -5 -9 1 716.49 779.91 39.91 o -3 -9 1 189.40 187.65 15.95 o -1 -9 1 385.56 387.05 36.93 o 1 -9 1 101.09 107.82 18.53 o 3 -9 1 197.02 192.74 20.18 o 5 -9 1 149.40 135.83 17.22 o 7 -9 1 105.41 59.56 22.35 o -12 -8 1 20.37 39.23 15.03 o -10 -8 1 14.32 23.12 10.51 o -8 -8 1 171.94 163.21 18.71 o -6 -8 1 44.84 47.27 18.29 o -4 -8 1 4.72 9.55 11.11 o -2 -8 1 153.85 151.56 16.66 o 0 -8 1 94.80 82.62 11.66 o 2 -8 1 262.68 252.07 18.63 o 4 -8 1 139.99 126.62 24.68 o 6 -8 1 223.39 223.16 19.61 o 8 -8 1 237.29 247.90 21.93 o 10 -8 1 132.88 114.57 26.66 o -13 -7 1 213.46 187.57 22.06 o -11 -7 1 34.15 29.90 11.99 o -9 -7 1 427.06 414.02 20.03 o -7 -7 1 8.11 3.71 6.42 o -5 -7 1 171.31 178.51 8.92 o -3 -7 1 48.70 48.11 17.77 o -1 -7 1 20.66 15.20 2.22 o 1 -7 1 113.92 98.16 4.95 o 3 -7 1 241.04 224.33 19.44 o 5 -7 1 271.31 283.57 14.72 o 7 -7 1 94.36 83.50 9.69 o 9 -7 1 487.13 514.57 33.46 o 11 -7 1 65.09 46.58 15.13 o 13 -7 1 413.19 376.02 34.71 o -16 -6 1 4.04 -8.66 12.12 o -14 -6 1 71.20 53.13 12.52 o -12 -6 1 447.17 473.28 29.46 o -10 -6 1 122.58 126.13 17.01 o -8 -6 1 511.67 532.09 19.11 o -6 -6 1 1227.82 1190.39 29.69 o -4 -6 1 366.62 374.75 12.19 o -2 -6 1 1330.06 1274.26 31.06 o 0 -6 1 119.02 119.78 7.15 o 2 -6 1 296.69 294.83 7.33 o 4 -6 1 793.75 791.72 18.32 o 6 -6 1 339.07 318.02 12.57 o 8 -6 1 665.37 642.42 26.26 o 10 -6 1 68.99 47.27 13.74 o 12 -6 1 222.67 277.24 28.95 o 14 -6 1 235.86 258.29 25.41 o -17 -5 1 166.03 188.50 21.40 o -15 -5 1 48.75 61.42 13.52 o -13 -5 1 760.78 785.09 39.34 o -11 -5 1 75.90 68.24 5.62 o -9 -5 1 1495.81 1503.84 38.76 o -7 -5 1 771.04 743.61 21.33 o -5 -5 1 1976.22 1970.40 38.61 o -3 -5 1 438.57 435.53 16.49 o -1 -5 1 525.10 521.79 10.60 o 1 -5 1 57.36 60.30 2.76 o 3 -5 1 339.68 354.40 7.71 o 5 -5 1 193.67 194.53 9.20 o 7 -5 1 523.98 490.97 13.12 o 9 -5 1 683.72 700.42 27.96 o 11 -5 1 3.98 4.52 7.32 o 13 -5 1 243.28 270.30 22.49 o 15 -5 1 26.78 38.32 15.34 o -18 -4 1 60.20 57.08 14.40 o -16 -4 1 448.75 520.46 50.78 o -14 -4 1 363.36 408.67 23.88 o -12 -4 1 202.99 191.70 8.73 o -10 -4 1 360.72 348.55 11.59 o -8 -4 1 1691.96 1754.12 35.91 o -6 -4 1 642.87 637.19 14.00 o -4 -4 1 348.27 332.30 7.11 o -2 -4 1 573.04 597.28 10.80 o 0 -4 1 1006.71 979.68 15.17 o 2 -4 1 871.08 841.36 13.48 o 4 -4 1 1421.23 1486.20 25.11 o 6 -4 1 1293.91 1257.12 22.84 o 8 -4 1 848.90 826.84 24.75 o 10 -4 1 445.32 461.42 18.80 o 12 -4 1 8.77 9.28 8.59 o 14 -4 1 451.08 448.70 39.08 o 16 -4 1 176.95 185.55 26.59 o -19 -3 1 155.29 168.68 28.74 o -17 -3 1 215.48 238.94 22.11 o -15 -3 1 91.75 91.14 9.42 o -13 -3 1 389.34 390.35 18.12 o -11 -3 1 845.67 825.34 20.37 o -9 -3 1 1225.13 1253.60 24.82 o -7 -3 1 580.35 621.37 12.62 o -5 -3 1 1571.08 1510.50 27.05 o -3 -3 1 304.16 288.52 6.01 o -1 -3 1 11814.80 12001.52 265.27 o 1 -3 1 3172.99 3254.77 53.03 o 3 -3 1 2867.59 2972.48 47.69 o 5 -3 1 1326.73 1276.95 24.50 o 7 -3 1 926.46 963.85 20.23 o 9 -3 1 837.90 873.93 21.60 o 11 -3 1 634.78 633.50 23.40 o 13 -3 1 299.41 301.47 19.81 o 15 -3 1 9.67 17.36 9.37 o 17 -3 1 373.26 379.07 39.01 o -18 -2 1 75.01 78.37 15.83 o -16 -2 1 216.07 189.79 14.04 o -14 -2 1 716.86 748.77 30.47 o -12 -2 1 989.50 980.78 25.64 o -10 -2 1 328.61 322.95 8.17 o -8 -2 1 376.69 413.68 12.81 o -6 -2 1 921.25 848.98 15.81 o -4 -2 1 2954.88 2949.40 52.89 o -2 -2 1 6106.97 5869.27 145.15 o 0 -2 1 928.40 909.32 24.61 o 2 -2 1 5916.77 5551.38 110.34 o 4 -2 1 2791.39 2720.56 48.19 o 6 -2 1 3463.31 3457.01 59.49 o 8 -2 1 232.66 237.86 6.60 o 10 -2 1 691.33 670.61 20.18 o 12 -2 1 53.79 66.13 6.81 o 14 -2 1 705.15 732.32 68.10 o 16 -2 1 56.26 36.48 11.80 o 18 -2 1 108.68 87.95 20.27 o -19 -1 1 425.15 467.85 36.93 o -17 -1 1 238.99 308.08 32.00 o -15 -1 1 134.13 131.53 22.56 o -13 -1 1 544.31 517.05 18.62 o -11 -1 1 37.27 33.93 3.26 o -9 -1 1 2369.15 2472.71 43.16 o -7 -1 1 4512.18 4827.56 80.04 o -5 -1 1 935.34 854.69 15.92 o -3 -1 1 1770.35 1672.39 30.04 o -1 -1 1 9307.71 7785.39 316.18 o 1 -1 1 10083.33 9435.93 203.27 o 3 -1 1 1614.96 1626.52 34.45 o 5 -1 1 263.39 249.57 5.80 o 7 -1 1 2982.37 3177.93 62.06 o 9 -1 1 1296.36 1280.48 29.96 o 11 -1 1 219.89 234.80 9.69 o 13 -1 1 315.60 284.14 17.56 o 15 -1 1 152.32 165.75 16.90 o 17 -1 1 367.24 424.48 33.05 o -20 0 1 83.17 52.50 25.21 o -18 0 1 79.51 108.04 18.82 o -16 0 1 665.00 684.72 43.64 o -14 0 1 85.34 89.99 8.16 o -12 0 1 648.34 667.49 21.11 o -10 0 1 471.02 497.87 11.02 o -8 0 1 9059.39 9539.45 183.75 o -6 0 1 13909.92 13720.00 267.90 o -4 0 1 293.08 305.97 6.82 o 2 0 1 12491.03 11620.07 321.68 o 4 0 1 1235.71 1276.42 30.27 o 6 0 1 2225.62 2286.65 46.33 o 8 0 1 544.22 558.42 14.52 o 10 0 1 420.72 405.92 12.97 o 12 0 1 1857.46 1831.02 56.32 o 14 0 1 52.04 68.87 8.57 o 16 0 1 2.66 -1.45 8.43 o 18 0 1 285.81 277.60 32.58 o -19 1 1 420.98 420.71 36.70 o -17 1 1 239.75 284.50 25.80 o -15 1 1 129.11 123.06 15.51 o -13 1 1 515.81 501.04 17.46 o -11 1 1 37.24 31.27 3.05 o -9 1 1 2391.98 2480.80 47.91 o -7 1 1 4513.75 4799.97 94.57 o -5 1 1 883.72 808.10 16.55 o -3 1 1 1772.89 1687.53 37.46 o -1 1 1 9499.29 8927.76 258.15 o 1 1 1 10196.35 9668.81 201.13 o 3 1 1 1580.08 1595.55 35.79 o 5 1 1 286.04 267.58 12.53 o 7 1 1 2981.37 3117.14 60.76 o 9 1 1 1291.22 1264.07 32.80 o 11 1 1 219.01 236.77 10.32 o 13 1 1 301.96 288.40 33.11 o 15 1 1 151.36 117.33 18.26 o 17 1 1 360.21 389.94 36.68 o -18 2 1 74.73 59.32 12.28 o -16 2 1 213.55 204.37 17.33 o -14 2 1 723.06 717.33 31.17 o -12 2 1 966.89 995.44 27.04 o -10 2 1 337.84 318.42 8.30 o -8 2 1 352.54 407.73 9.36 o -6 2 1 896.25 841.44 16.22 o -4 2 1 2984.40 2936.36 51.22 o -2 2 1 6063.98 5781.05 115.23 o 0 2 1 948.78 931.06 17.75 o 2 2 1 5846.27 5461.64 92.54 o 4 2 1 2793.68 2740.25 42.78 o 6 2 1 3474.01 3408.77 78.68 o 8 2 1 236.28 240.50 6.17 o 10 2 1 717.11 723.75 20.19 o 12 2 1 58.28 59.87 5.60 o 14 2 1 715.86 741.68 69.94 o 16 2 1 60.66 80.81 15.45 o 18 2 1 104.18 140.22 18.19 o -19 3 1 157.24 202.34 21.86 o -17 3 1 214.76 177.68 20.51 o -15 3 1 94.43 83.31 15.41 o -13 3 1 409.59 409.56 16.93 o -11 3 1 853.00 817.48 23.14 o -9 3 1 1203.75 1206.74 24.59 o -7 3 1 578.23 614.32 11.50 o -5 3 1 1525.93 1448.42 25.52 o -3 3 1 302.12 291.72 6.48 o -1 3 1 11628.65 11842.42 228.82 o 1 3 1 3155.99 3182.51 51.44 o 3 3 1 2789.91 2887.94 49.91 o 5 3 1 1335.46 1311.35 20.89 o 7 3 1 897.12 927.62 14.75 o 9 3 1 855.55 868.31 18.95 o 11 3 1 622.06 643.21 22.18 o 13 3 1 312.77 304.04 16.43 o 15 3 1 9.87 15.08 9.05 o 17 3 1 386.32 364.89 36.89 o -18 4 1 60.73 96.61 16.23 o -16 4 1 448.40 473.67 38.46 o -14 4 1 359.02 387.89 26.35 o -12 4 1 221.18 234.82 12.15 o -10 4 1 359.79 339.34 11.33 o -8 4 1 1725.11 1748.05 35.98 o -6 4 1 662.28 661.45 13.99 o -4 4 1 354.97 341.05 7.90 o -2 4 1 541.05 553.22 12.69 o 0 4 1 997.08 972.29 18.60 o 2 4 1 820.06 791.81 15.18 o 4 4 1 1418.64 1460.45 27.04 o 6 4 1 1253.94 1189.55 29.12 o 8 4 1 856.04 847.20 17.24 o 10 4 1 429.84 440.60 37.48 o 12 4 1 7.71 15.09 7.11 o 14 4 1 454.86 463.34 35.19 o 16 4 1 173.23 179.33 20.30 o -17 5 1 170.21 182.47 22.65 o -15 5 1 46.36 37.23 10.62 o -13 5 1 741.99 792.83 55.71 o -11 5 1 76.10 72.42 6.21 o -9 5 1 1514.84 1540.67 37.92 o -7 5 1 772.91 741.62 19.98 o -5 5 1 1901.37 1914.27 39.33 o -3 5 1 436.08 457.26 12.08 o -1 5 1 496.78 498.40 11.01 o 1 5 1 51.09 56.78 3.05 o 3 5 1 317.88 346.96 7.63 o 5 5 1 177.54 179.48 5.43 o 7 5 1 534.39 506.67 16.00 o 9 5 1 702.11 702.84 40.75 o 11 5 1 3.66 9.65 11.77 o 13 5 1 248.04 244.80 20.72 o 15 5 1 26.63 17.92 14.54 o -16 6 1 3.52 8.67 17.97 o -14 6 1 74.71 73.23 18.93 o -12 6 1 438.13 455.76 27.24 o -10 6 1 127.77 103.75 11.58 o -8 6 1 505.14 514.76 19.73 o -6 6 1 1233.94 1134.58 30.71 o -4 6 1 370.03 367.14 13.26 o -2 6 1 1375.41 1338.75 53.48 o 0 6 1 119.66 126.01 5.81 o 2 6 1 318.26 316.25 10.75 o 4 6 1 793.65 813.72 25.88 o 6 6 1 362.48 354.11 12.26 o 8 6 1 662.08 685.09 23.85 o 10 6 1 59.17 53.92 16.59 o 12 6 1 213.76 193.00 26.52 o 14 6 1 239.07 219.53 27.38 o -13 7 1 209.02 208.91 19.73 o -11 7 1 34.42 31.03 12.53 o -9 7 1 410.84 383.87 20.56 o -7 7 1 8.05 6.96 11.11 o -5 7 1 186.69 171.43 11.65 o -3 7 1 49.35 31.98 17.46 o -1 7 1 21.63 12.84 2.26 o 1 7 1 123.07 121.40 5.51 o 3 7 1 233.44 223.99 11.52 o 5 7 1 275.64 296.65 17.03 o 7 7 1 89.04 99.14 11.06 o 9 7 1 489.09 486.48 35.47 o 11 7 1 62.98 42.09 20.79 o 13 7 1 409.38 454.57 43.41 o -12 8 1 24.96 27.97 20.75 o -10 8 1 13.39 16.29 10.22 o -8 8 1 171.53 196.52 31.76 o -6 8 1 38.88 38.07 19.09 o -4 8 1 4.81 12.66 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