#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012189.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_2012189_Fobs loop_ _publ_author_name 'Parvez, Masood' 'Yadav, Veejendra K.' 'Balamurugan, Rengarajan' _publ_section_title ; \p-Facial selectivities of diastereotopic ketones: p-bromobenzoates of 4-hetero-1-decalinols ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1084 _journal_page_last 1088 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 96.315 _cell_angle_beta 111.323 _cell_angle_gamma 110.494 _cell_length_a 9.6430 _cell_length_b 10.6790 _cell_length_c 8.7722 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8392 _cod_data_source_file da1192XVIIsup3.hkl _cod_data_source_block XVII #BEGIN Tags that were not found in dictionaries: _shelx_title ' (C16 H19 O3 Br) ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.11 _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' loop_ _refln_index_h _refln_index_k _refln_index_l 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10.52 o -2 2 0 3666.76 3628.77 93.21 o -1 2 0 165.17 129.66 9.41 o 0 2 0 4746.16 4729.24 120.75 o 1 2 0 379.63 356.06 16.19 o 2 2 0 218.00 211.28 17.00 o 3 2 0 186.93 149.59 14.39 o 4 2 0 24.90 12.69 23.33 o 5 2 0 4.24 -19.66 28.48 o 6 2 0 53.33 41.56 33.17 o 7 2 0 96.83 97.75 18.75 o 8 2 0 7.09 -38.28 38.28 o -10 3 0 37.07 -3.71 36.28 o -9 3 0 54.23 47.30 35.63 o -8 3 0 36.50 45.25 16.03 o -7 3 0 115.48 146.27 14.44 o -6 3 0 225.09 189.90 17.71 o -5 3 0 47.80 46.71 7.92 o -4 3 0 1437.97 1472.91 41.19 o -3 3 0 411.21 388.60 22.60 o -2 3 0 1992.82 1877.10 51.30 o -1 3 0 597.72 647.63 22.03 o 0 3 0 682.27 467.56 26.85 o 1 3 0 6041.02 6199.38 159.42 o 2 3 0 239.39 230.25 20.04 o 3 3 0 49.35 60.01 11.06 o 4 3 0 176.85 187.16 16.39 o 5 3 0 238.93 256.18 23.48 o 6 3 0 126.82 66.83 36.04 o 7 3 0 14.22 31.33 37.85 o 8 3 0 10.88 42.21 37.13 o -10 4 0 13.64 -1.50 33.98 o -9 4 0 0.42 9.08 32.72 o -8 4 0 33.18 57.50 14.84 o -7 4 0 0.43 -23.52 23.52 o -6 4 0 164.26 204.94 19.58 o -5 4 0 873.94 849.43 29.63 o -4 4 0 779.81 781.51 29.46 o -3 4 0 0.91 -4.71 16.52 o -2 4 0 805.13 777.27 27.63 o -1 4 0 2428.25 2632.33 70.95 o 0 4 0 18.09 3.31 13.07 o 1 4 0 443.00 524.56 24.81 o 2 4 0 188.73 188.51 16.49 o 3 4 0 613.91 676.40 33.17 o 4 4 0 150.28 161.97 15.79 o 5 4 0 1.85 -34.54 34.54 o 6 4 0 5.57 -17.08 37.37 o 7 4 0 102.30 78.68 39.52 o -10 5 0 8.14 -1.14 32.35 o -9 5 0 1.42 -27.41 30.08 o -8 5 0 9.14 9.18 24.67 o -7 5 0 99.27 115.19 11.46 o -6 5 0 3.93 22.29 21.49 o -5 5 0 132.73 119.12 12.39 o -4 5 0 1343.92 1354.21 44.06 o -3 5 0 824.26 830.57 32.27 o -2 5 0 64.30 45.19 9.66 o -1 5 0 1924.76 2139.21 60.75 o 0 5 0 481.82 432.64 25.70 o 1 5 0 1693.16 1768.70 53.89 o 2 5 0 208.97 271.82 27.06 o 3 5 0 46.50 30.20 29.40 o 4 5 0 103.97 112.12 17.20 o 5 5 0 194.09 187.64 19.53 o 6 5 0 4.97 -31.84 38.35 o 7 5 0 55.81 39.14 36.80 o -10 6 0 17.13 47.45 27.43 o -9 6 0 28.24 -0.28 26.88 o -8 6 0 10.24 -12.41 25.14 o -7 6 0 54.59 70.78 13.40 o -6 6 0 319.29 330.35 30.73 o -5 6 0 320.93 325.81 29.29 o -4 6 0 23.70 20.11 25.28 o -3 6 0 343.62 352.92 27.61 o -2 6 0 391.05 365.36 26.16 o -1 6 0 661.89 609.00 31.10 o 0 6 0 43.63 43.05 12.85 o 1 6 0 467.29 441.00 32.31 o 2 6 0 1366.68 1384.70 50.41 o 3 6 0 955.50 979.41 45.53 o 4 6 0 203.94 212.10 19.43 o 5 6 0 180.86 172.96 20.28 o 6 6 0 25.75 -19.33 38.20 o -10 7 0 0.16 45.73 26.15 o -9 7 0 24.85 8.22 27.68 o -8 7 0 68.15 86.26 15.72 o -7 7 0 89.82 52.58 33.41 o -6 7 0 24.31 9.30 31.35 o -5 7 0 197.99 186.52 18.98 o -4 7 0 572.81 578.92 35.20 o -3 7 0 218.92 227.37 20.32 o -2 7 0 72.06 68.15 13.24 o -1 7 0 194.75 202.87 17.05 o 0 7 0 959.28 993.59 42.91 o 1 7 0 791.39 790.67 41.05 o 2 7 0 185.72 171.16 17.70 o 3 7 0 119.62 103.71 18.68 o 4 7 0 73.68 76.29 19.51 o 5 7 0 26.99 80.63 19.13 o -10 8 0 32.24 22.79 27.78 o -9 8 0 43.95 10.11 33.61 o -8 8 0 0.46 28.84 36.66 o -7 8 0 82.38 94.75 18.66 o -6 8 0 192.23 236.61 22.33 o -5 8 0 61.08 56.86 33.91 o -4 8 0 5.11 -7.51 31.76 o -3 8 0 222.33 224.33 19.17 o -2 8 0 588.31 539.04 35.88 o -1 8 0 267.41 296.92 23.93 o 0 8 0 20.30 -20.09 35.54 o 1 8 0 298.05 277.80 27.84 o 2 8 0 279.31 295.27 23.41 o 3 8 0 20.76 23.48 38.80 o 4 8 0 5.61 13.38 39.36 o -10 9 0 0.02 -0.49 31.13 o -9 9 0 52.23 61.43 37.85 o -8 9 0 60.24 45.76 40.67 o -7 9 0 107.14 57.61 29.85 o -6 9 0 12.24 13.36 38.75 o -5 9 0 16.76 -37.32 37.32 o -4 9 0 275.94 263.24 22.09 o -3 9 0 142.56 177.01 17.96 o -2 9 0 18.41 1.01 34.46 o -1 9 0 319.57 328.65 27.29 o 0 9 0 281.30 303.16 29.46 o 1 9 0 2.77 -39.47 39.47 o 2 9 0 44.23 60.04 19.66 o 3 9 0 90.33 66.87 39.23 o -9 10 0 6.96 37.25 38.42 o -8 10 0 19.03 31.07 42.24 o -7 10 0 7.27 27.23 41.46 o -6 10 0 7.94 -5.80 40.30 o -5 10 0 4.09 33.36 39.55 o -4 10 0 22.10 7.52 38.13 o -3 10 0 255.93 254.28 23.51 o -2 10 0 182.30 178.26 19.98 o -1 10 0 8.21 -6.67 38.63 o 0 10 0 88.10 146.12 21.28 o 1 10 0 155.22 140.81 21.12 o 2 10 0 57.07 5.16 38.51 o -8 11 0 0.42 58.88 20.41 o -7 11 0 0.29 8.28 41.42 o -6 11 0 16.89 19.83 41.14 o -5 11 0 75.13 41.52 41.59 o -4 11 0 32.96 0.98 41.10 o -3 11 0 14.15 24.45 39.90 o -2 11 0 117.78 34.49 40.93 o -1 11 0 164.38 189.92 20.81 o 0 11 0 45.90 108.84 20.77 o -7 12 0 36.77 43.44 39.39 o -6 12 0 18.45 -3.25 41.09 o -5 12 0 22.92 81.12 40.66 o -4 12 0 75.97 49.07 40.97 o -3 12 0 157.46 183.79 20.85 o -2 12 0 35.80 50.65 39.52 o 1 -12 1 89.07 68.22 19.60 o 2 -12 1 56.12 71.76 39.94 o 3 -12 1 7.61 71.60 40.03 o 4 -12 1 20.23 16.73 40.73 o 5 -12 1 72.59 61.17 41.96 o 6 -12 1 38.49 36.11 41.29 o 7 -12 1 1.97 57.60 39.23 o -1 -11 1 142.16 148.44 20.62 o 0 -11 1 90.61 90.62 20.83 o 1 -11 1 3.46 53.76 40.03 o 2 -11 1 32.55 20.24 40.36 o 3 -11 1 162.97 150.73 21.07 o 4 -11 1 67.54 67.63 41.17 o 5 -11 1 3.38 -4.36 41.33 o 6 -11 1 20.93 48.79 41.91 o 7 -11 1 39.29 12.14 42.53 o 8 -11 1 18.94 -10.30 40.61 o -2 -10 1 26.25 43.41 39.61 o -1 -10 1 5.59 -25.33 41.20 o 0 -10 1 134.13 168.36 20.86 o 1 -10 1 181.93 206.42 20.33 o 2 -10 1 28.53 22.66 38.18 o 3 -10 1 29.93 -25.76 37.93 o 4 -10 1 187.77 241.31 23.54 o 5 -10 1 176.41 176.08 20.90 o 6 -10 1 86.53 73.89 41.41 o 7 -10 1 1.98 -7.61 41.71 o 8 -10 1 12.31 -3.00 42.05 o 9 -10 1 10.27 13.48 40.94 o -4 -9 1 21.18 14.76 37.18 o -3 -9 1 4.31 34.25 27.38 o -2 -9 1 305.41 318.72 29.81 o -1 -9 1 234.92 259.29 23.80 o 0 -9 1 76.19 111.54 18.72 o 1 -9 1 75.97 84.86 17.44 o 2 -9 1 316.23 368.72 26.93 o 3 -9 1 379.06 368.81 27.50 o 4 -9 1 21.77 -35.44 35.44 o 5 -9 1 25.74 24.54 36.69 o 6 -9 1 306.73 293.65 29.77 o 7 -9 1 81.93 63.22 41.36 o 8 -9 1 0.42 -42.66 43.51 o 9 -9 1 3.69 21.71 42.53 o -5 -8 1 0.38 72.89 36.56 o -4 -8 1 95.06 125.12 19.66 o -3 -8 1 91.88 105.22 19.45 o -2 -8 1 19.36 -35.74 35.74 o -1 -8 1 23.79 -17.36 35.06 o 0 -8 1 366.57 406.54 35.65 o 1 -8 1 801.45 815.37 40.49 o 2 -8 1 28.39 -8.10 29.94 o 3 -8 1 13.67 4.55 30.63 o 4 -8 1 1416.45 1441.00 53.73 o 5 -8 1 491.95 559.38 39.22 o 6 -8 1 17.32 64.20 36.47 o 7 -8 1 23.04 47.87 38.82 o 8 -8 1 4.60 53.94 40.92 o 9 -8 1 0.32 -42.12 42.12 o -6 -7 1 30.59 72.04 18.16 o -5 -7 1 48.05 55.12 19.51 o -4 -7 1 1.22 -27.49 38.05 o -3 -7 1 76.91 37.45 24.82 o -2 -7 1 33.79 -32.12 32.12 o -1 -7 1 117.77 107.74 15.32 o 0 -7 1 6.66 -13.48 27.22 o 1 -7 1 21.45 47.58 25.67 o 2 -7 1 1295.08 1340.82 46.80 o 3 -7 1 668.08 722.75 34.89 o 4 -7 1 167.60 151.58 14.61 o 5 -7 1 212.49 234.21 22.53 o 6 -7 1 198.18 225.29 19.94 o 7 -7 1 39.55 -35.30 35.30 o 8 -7 1 3.48 -27.57 37.19 o 9 -7 1 0.29 -37.25 37.25 o 10 -7 1 2.43 -37.24 37.24 o -6 -6 1 36.45 75.95 38.70 o -5 -6 1 1.26 -12.27 37.59 o -4 -6 1 67.59 15.69 35.41 o -3 -6 1 21.38 15.60 31.12 o -2 -6 1 171.84 193.37 17.10 o -1 -6 1 779.59 746.44 34.51 o 0 -6 1 1287.32 1317.83 44.10 o 1 -6 1 1422.90 1376.04 44.49 o 2 -6 1 2279.19 2376.24 67.74 o 3 -6 1 346.14 358.27 25.38 o 4 -6 1 649.54 668.90 31.46 o 5 -6 1 12.17 3.19 25.75 o 6 -6 1 5.80 22.09 28.16 o 7 -6 1 63.63 66.84 15.59 o 8 -6 1 12.01 19.44 28.14 o 9 -6 1 1.90 -1.89 36.33 o 10 -6 1 1.27 -20.94 40.40 o -7 -5 1 6.16 19.78 37.43 o -6 -5 1 45.75 70.06 38.09 o -5 -5 1 139.60 158.90 18.26 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35.16 o 7 -2 1 531.52 526.21 41.21 o 8 -2 1 327.40 324.70 30.17 o 9 -2 1 0.42 2.66 39.09 o -9 -1 1 7.94 8.81 37.21 o -8 -1 1 22.73 32.03 20.39 o -7 -1 1 50.70 78.63 15.77 o -6 -1 1 50.72 48.99 13.12 o -5 -1 1 547.66 571.59 27.93 o -4 -1 1 1678.73 1723.33 49.58 o -3 -1 1 2879.93 2947.70 77.45 o -2 -1 1 3.77 0.55 8.53 o -1 -1 1 1256.27 1414.46 36.79 o 0 -1 1 619.40 684.80 18.13 o 1 -1 1 651.31 669.31 18.56 o 2 -1 1 4189.83 4105.61 104.87 o 3 -1 1 192.66 155.20 14.22 o 4 -1 1 329.03 293.11 21.12 o 5 -1 1 593.97 629.14 31.99 o 6 -1 1 195.54 203.49 19.39 o 7 -1 1 5.93 -35.86 35.86 o 8 -1 1 17.50 -23.61 38.30 o 9 -1 1 0.79 50.42 37.52 o -10 0 1 3.77 26.62 33.90 o -9 0 1 23.68 16.33 35.80 o -8 0 1 17.93 28.83 23.20 o -7 0 1 87.53 53.01 28.76 o -6 0 1 521.69 511.60 29.22 o -5 0 1 1191.02 1247.97 39.59 o -4 0 1 38.87 53.55 7.24 o -3 0 1 257.85 301.20 13.70 o -2 0 1 1717.14 1603.43 41.77 o -1 0 1 485.75 512.49 13.85 o 0 0 1 467.71 541.12 14.47 o 1 0 1 4482.97 4536.48 115.06 o 2 0 1 2369.55 2340.91 61.77 o 3 0 1 1235.32 1275.09 38.60 o 4 0 1 1.02 30.17 21.06 o 5 0 1 147.86 150.02 14.41 o 6 0 1 241.56 239.29 24.25 o 7 0 1 1.42 33.33 35.60 o 8 0 1 0.53 -7.28 38.27 o 9 0 1 0.15 -3.33 36.02 o -10 1 1 0.12 -21.12 33.95 o -9 1 1 3.44 22.06 33.54 o -8 1 1 59.14 37.89 31.13 o -7 1 1 97.71 85.93 13.39 o -6 1 1 4.78 -21.07 21.07 o -5 1 1 586.54 588.12 24.35 o -4 1 1 949.41 955.55 28.80 o -3 1 1 2608.45 2660.32 68.77 o -2 1 1 752.50 783.45 21.48 o -1 1 1 249.11 251.44 8.12 o 0 1 1 1933.92 1993.32 51.28 o 1 1 1 599.39 547.19 17.94 o 2 1 1 395.04 424.67 18.73 o 3 1 1 1767.58 1754.12 51.55 o 4 1 1 1243.26 1266.00 44.25 o 5 1 1 32.53 40.88 28.64 o 6 1 1 30.82 49.13 33.36 o 7 1 1 79.89 44.81 37.71 o 8 1 1 3.06 52.46 37.53 o -10 2 1 0.20 59.46 33.15 o -9 2 1 5.43 -23.19 32.05 o -8 2 1 40.84 24.03 28.63 o -7 2 1 351.48 313.56 26.45 o -6 2 1 63.96 73.93 9.72 o -5 2 1 63.26 62.53 7.29 o -4 2 1 516.67 536.44 18.91 o -3 2 1 367.38 345.97 13.37 o -2 2 1 615.20 642.47 18.81 o -1 2 1 529.34 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