#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/00/2230007.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_2230007_Fobs loop_ _publ_author_name 'Ketuly, Kamal Aziz' 'Hadi, A. Hamid A.' 'Ng, Seik Weng' 'Tiekink, Edward R. T.' _publ_section_title ; 17-Deoxoestrone [estra-1,3,5(10)-trien-3-ol]--methanol (3/1) ; _journal_coeditor_code HB5844 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1160 _journal_page_last o1161 _journal_volume 67 _journal_year 2011 _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 114.292 _cell_angle_gamma 90.000 _cell_length_a 24.3084 _cell_length_b 7.7235 _cell_length_c 26.6479 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file hb5844Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2 4797 Friedel pairs merged' _shelx_refln_list_code 4 _shelx_f_calc_maximum 523.78 _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 4 0 0 18320.38 19652.59 369.38 o 6 0 0 280.56 644.31 97.69 o 8 0 0 179.74 265.83 14.01 o 10 0 0 1408.13 1529.93 37.66 o 12 0 0 7342.80 7241.86 144.17 o 14 0 0 1598.27 1862.93 51.83 o 16 0 0 6.60 16.54 13.77 o 18 0 0 499.91 508.52 27.93 o 20 0 0 840.96 812.20 48.05 o 22 0 0 633.30 650.12 46.47 o 24 0 0 88.47 17.55 27.38 o 26 0 0 1.26 15.61 29.60 o 28 0 0 207.49 296.74 43.81 o 1 1 0 2082.96 1973.92 55.02 o 3 1 0 4062.91 3110.38 824.55 o 5 1 0 3556.47 3901.59 116.21 o 7 1 0 3380.91 3286.77 75.78 o 9 1 0 1981.65 2015.82 51.84 o 11 1 0 4257.39 3995.46 63.67 o 13 1 0 1565.64 1672.49 43.03 o 15 1 0 592.06 619.94 18.89 o 17 1 0 4647.83 4627.36 71.40 o 19 1 0 522.62 532.25 23.71 o 21 1 0 404.47 354.76 25.53 o 23 1 0 174.80 209.58 24.22 o 25 1 0 83.11 109.51 26.54 o 27 1 0 633.31 708.62 38.81 o 0 2 0 23946.52 21815.04 488.75 o 2 2 0 9098.92 8279.02 112.49 o 4 2 0 1901.39 1695.61 40.50 o 6 2 0 208.44 200.78 14.67 o 8 2 0 8290.90 8378.88 166.93 o 10 2 0 148.14 142.92 9.94 o 12 2 0 128.43 139.49 13.67 o 14 2 0 399.53 457.41 24.11 o 16 2 0 1119.79 1152.52 27.77 o 18 2 0 238.29 301.44 18.43 o 20 2 0 3175.02 2834.74 57.34 o 22 2 0 459.10 477.72 29.58 o 24 2 0 49.75 26.94 19.07 o 26 2 0 118.41 165.82 29.27 o 28 2 0 237.07 220.83 33.37 o 1 3 0 1956.97 1945.16 33.69 o 3 3 0 4664.73 4857.76 75.20 o 5 3 0 878.34 1045.77 40.85 o 7 3 0 2703.00 3034.61 109.93 o 9 3 0 1686.24 1950.15 37.29 o 11 3 0 1313.44 1467.33 32.35 o 13 3 0 43.56 42.78 10.96 o 15 3 0 55.57 57.17 12.47 o 17 3 0 1859.93 1706.74 39.33 o 19 3 0 736.21 612.07 30.73 o 21 3 0 243.03 275.02 24.90 o 23 3 0 65.55 53.99 21.48 o 25 3 0 373.68 390.25 31.39 o 27 3 0 49.17 69.35 28.63 o 0 4 0 11962.20 12717.19 293.80 o 2 4 0 1508.20 1861.56 34.55 o 4 4 0 383.88 419.22 13.70 o 6 4 0 34.92 26.94 8.67 o 8 4 0 51.86 20.88 7.53 o 10 4 0 345.07 451.17 18.90 o 12 4 0 441.56 449.60 20.29 o 14 4 0 3856.64 3561.79 59.07 o 16 4 0 1178.77 1123.82 29.40 o 18 4 0 1022.24 1083.97 34.09 o 20 4 0 265.82 278.82 22.80 o 22 4 0 91.85 78.73 19.30 o 24 4 0 111.11 98.11 23.29 o 26 4 0 17.56 7.68 23.47 o 1 5 0 400.29 425.72 20.91 o 3 5 0 39.52 66.11 10.00 o 5 5 0 641.36 673.32 20.06 o 7 5 0 693.04 594.59 19.32 o 9 5 0 311.86 274.92 18.95 o 11 5 0 5580.51 5057.95 77.84 o 13 5 0 416.04 439.60 19.33 o 15 5 0 49.59 22.38 10.71 o 17 5 0 102.07 127.36 18.92 o 19 5 0 325.52 322.93 23.51 o 21 5 0 75.56 60.61 27.55 o 23 5 0 17.02 9.19 26.18 o 0 6 0 1523.91 1642.40 60.57 o 2 6 0 1956.16 1779.06 56.00 o 4 6 0 990.41 1141.35 35.55 o 6 6 0 2990.07 2730.67 59.58 o 8 6 0 878.66 729.29 30.51 o 10 6 0 253.76 221.36 21.15 o 12 6 0 193.73 151.48 19.59 o 14 6 0 99.89 57.03 18.39 o 16 6 0 3.76 2.59 21.65 o 18 6 0 73.81 -12.50 33.35 o 20 6 0 104.80 111.53 27.11 o 22 6 0 183.09 170.62 31.48 o 1 7 0 177.21 123.73 20.47 o 3 7 0 490.52 486.21 27.89 o 5 7 0 297.83 328.01 24.97 o 7 7 0 292.18 326.39 25.11 o 9 7 0 158.70 180.20 22.17 o 11 7 0 371.46 343.45 26.14 o 13 7 0 183.94 198.65 26.06 o 15 7 0 30.83 33.77 25.23 o 17 7 0 3.84 12.50 29.92 o 19 7 0 249.24 319.83 34.74 o 0 8 0 12.33 21.10 28.69 o 2 8 0 140.69 142.62 22.82 o 4 8 0 58.91 39.21 20.51 o 6 8 0 43.99 1.61 20.27 o 8 8 0 17.31 22.40 24.27 o 10 8 0 32.10 18.89 20.71 o 12 8 0 106.98 95.59 23.42 o 14 8 0 610.44 511.62 65.31 o 16 8 0 18.49 -6.63 28.43 o 1 9 0 130.00 127.12 24.63 o 3 9 0 23.20 -10.89 21.78 o 5 9 0 142.47 135.13 25.68 o 7 9 0 3.67 1.99 22.87 o 9 9 0 303.38 412.58 32.84 o 11 9 0 54.60 40.44 25.63 o 0 10 0 95.13 134.05 54.78 o 2 10 0 134.47 221.82 33.14 o -28 0 1 380.50 338.46 43.06 o -26 0 1 112.18 153.91 33.83 o -24 0 1 26.58 76.18 41.30 o -22 0 1 114.48 121.44 29.39 o -20 0 1 39.03 37.89 24.55 o -18 0 1 1857.49 1836.62 50.52 o -16 0 1 1733.34 1399.25 45.99 o -14 0 1 4136.27 4134.21 87.83 o -12 0 1 9.34 73.51 27.11 o -10 0 1 342.29 387.36 25.97 o -8 0 1 65.40 56.17 19.92 o -6 0 1 1752.74 1562.19 72.34 o -4 0 1 4163.58 4372.26 84.19 o 2 0 1 1006.06 783.11 22.09 o 4 0 1 1420.60 1373.97 107.23 o 6 0 1 18.34 237.68 98.45 o 8 0 1 198.78 473.26 31.42 o 10 0 1 4608.85 5114.11 103.57 o 12 0 1 1084.83 1110.01 38.94 o 14 0 1 2273.99 2350.93 56.75 o 16 0 1 60.06 111.16 16.59 o 18 0 1 0.83 0.55 15.95 o 20 0 1 59.21 61.36 26.33 o 22 0 1 261.41 264.40 35.75 o 24 0 1 3.12 -1.56 26.84 o 26 0 1 41.00 45.13 40.62 o 28 0 1 612.49 669.67 56.64 o -29 1 1 260.55 292.21 32.15 o -27 1 1 201.74 201.00 26.79 o -25 1 1 72.54 105.17 22.53 o -23 1 1 99.39 123.47 21.47 o -21 1 1 311.83 336.55 25.78 o -19 1 1 1847.10 1875.31 41.97 o -17 1 1 6715.03 6405.21 94.27 o -15 1 1 1005.47 887.02 38.30 o -13 1 1 103.37 162.30 14.84 o -11 1 1 943.75 1207.49 32.12 o -9 1 1 1347.98 1311.34 31.39 o -7 1 1 4134.27 4085.51 57.90 o -5 1 1 29811.52 28919.87 423.33 o -3 1 1 18970.95 18373.94 297.83 o -1 1 1 10109.31 9575.36 155.15 o 1 1 1 8496.24 8817.04 168.30 o 3 1 1 141.32 325.09 33.54 o 5 1 1 1634.84 1522.04 43.52 o 7 1 1 1549.61 1542.65 63.58 o 9 1 1 4081.20 4784.70 83.03 o 11 1 1 3897.33 3955.09 71.36 o 13 1 1 2317.65 2356.96 42.37 o 15 1 1 388.45 427.98 17.18 o 17 1 1 2990.09 2743.53 47.22 o 19 1 1 998.06 988.46 26.36 o 21 1 1 228.76 236.62 23.38 o 23 1 1 285.32 294.44 26.58 o 25 1 1 115.56 115.97 23.46 o 27 1 1 40.53 55.33 24.99 o -28 2 1 295.11 254.90 33.33 o -26 2 1 54.15 34.70 20.96 o -24 2 1 139.07 138.04 23.03 o -22 2 1 152.68 129.71 25.52 o -20 2 1 2911.96 2792.94 56.39 o -18 2 1 1005.96 1090.26 32.19 o -16 2 1 1333.59 1271.62 28.38 o -14 2 1 122.80 183.18 19.21 o -12 2 1 66.09 95.92 9.63 o -10 2 1 5155.19 5463.75 86.37 o -8 2 1 827.40 914.16 23.61 o -6 2 1 63.82 69.28 7.49 o -4 2 1 4789.77 4701.41 81.62 o -2 2 1 3243.04 2997.70 47.47 o 0 2 1 1964.00 1799.02 39.38 o 2 2 1 5072.29 4251.86 72.69 o 4 2 1 1378.64 1317.60 78.78 o 6 2 1 78.99 114.35 15.94 o 8 2 1 1505.07 1572.67 27.69 o 10 2 1 279.99 328.12 25.30 o 12 2 1 117.16 116.41 10.62 o 14 2 1 1966.72 2048.92 40.96 o 16 2 1 1079.81 1177.42 31.38 o 18 2 1 304.65 297.04 17.27 o 20 2 1 435.49 489.57 30.14 o 22 2 1 203.34 174.29 22.43 o 24 2 1 59.71 52.04 18.05 o 26 2 1 180.96 142.68 28.33 o -27 3 1 169.39 186.66 27.79 o -25 3 1 170.06 200.59 26.43 o -23 3 1 50.71 65.32 20.58 o -21 3 1 56.16 83.71 18.05 o -19 3 1 111.99 127.55 18.12 o -17 3 1 80.42 115.89 15.67 o -15 3 1 134.98 127.05 17.92 o -13 3 1 139.78 168.54 16.72 o -11 3 1 562.88 541.42 19.29 o -9 3 1 961.57 815.69 19.66 o -7 3 1 1904.09 1932.47 32.56 o -5 3 1 13039.62 13042.05 390.76 o -3 3 1 4117.50 4370.07 68.25 o -1 3 1 500.38 488.71 14.77 o 1 3 1 5994.61 5802.75 80.96 o 3 3 1 2730.47 2603.80 216.81 o 5 3 1 1189.55 1338.72 35.91 o 7 3 1 8811.75 9397.96 143.70 o 9 3 1 907.06 1024.24 25.21 o 11 3 1 1401.02 1203.07 26.33 o 13 3 1 136.98 148.51 19.82 o 15 3 1 364.71 365.61 17.77 o 17 3 1 455.89 429.54 19.96 o 19 3 1 377.58 354.77 22.48 o 21 3 1 33.70 40.92 17.47 o 23 3 1 36.04 15.71 20.82 o 25 3 1 716.20 794.32 38.89 o 27 3 1 1.48 -14.65 24.03 o -26 4 1 239.80 290.85 30.33 o -24 4 1 181.67 170.59 31.48 o -22 4 1 180.72 144.93 25.07 o -20 4 1 347.40 335.68 22.67 o -18 4 1 201.77 204.63 19.79 o -16 4 1 333.64 373.84 24.63 o -14 4 1 854.64 942.09 42.34 o -12 4 1 475.21 497.31 19.41 o -10 4 1 233.17 216.63 13.32 o -8 4 1 14.38 13.41 8.91 o -6 4 1 133.39 120.75 9.56 o -4 4 1 730.38 649.30 16.34 o -2 4 1 2988.81 3001.23 50.61 o 0 4 1 3570.17 3642.99 59.54 o 2 4 1 6475.40 6920.77 105.93 o 4 4 1 316.21 294.41 12.13 o 6 4 1 496.37 534.11 22.64 o 8 4 1 147.13 175.22 13.79 o 10 4 1 186.49 179.09 12.97 o 12 4 1 3083.78 2850.82 49.02 o 14 4 1 2657.18 2755.19 48.89 o 16 4 1 1289.23 1297.75 31.37 o 18 4 1 322.04 328.69 22.47 o 20 4 1 8.90 20.85 17.23 o 22 4 1 106.16 109.39 23.39 o 24 4 1 277.17 285.88 28.73 o 26 4 1 103.83 95.38 26.10 o -25 5 1 53.17 49.80 30.73 o -23 5 1 104.45 131.12 29.28 o -21 5 1 153.01 127.74 21.26 o -19 5 1 61.38 61.75 20.14 o -17 5 1 232.24 231.56 22.74 o -15 5 1 388.16 427.08 20.16 o -13 5 1 1810.37 1734.78 36.24 o -11 5 1 2783.25 2638.29 46.45 o -9 5 1 176.93 185.00 21.96 o -7 5 1 1726.48 1598.85 35.08 o -5 5 1 195.88 249.66 14.78 o -3 5 1 313.23 237.80 14.09 o -1 5 1 47.81 62.42 13.80 o 1 5 1 186.10 185.07 16.30 o 3 5 1 169.21 174.68 11.67 o 5 5 1 365.70 328.61 14.27 o 7 5 1 123.34 177.00 12.37 o 9 5 1 470.96 484.28 18.90 o 11 5 1 2361.21 2321.60 50.01 o 13 5 1 1550.17 1385.84 51.17 o 15 5 1 388.17 475.90 21.14 o 17 5 1 327.24 318.69 22.47 o 19 5 1 179.77 211.87 21.95 o 21 5 1 114.18 146.14 22.04 o 23 5 1 165.44 177.60 32.23 o -22 6 1 35.75 36.38 48.60 o -20 6 1 19.00 -2.87 22.37 o -18 6 1 183.42 195.19 28.44 o -16 6 1 15.66 8.04 22.05 o -14 6 1 229.40 169.08 20.80 o -12 6 1 143.52 75.02 18.23 o -10 6 1 135.33 84.18 19.11 o -8 6 1 1013.92 1013.21 35.61 o -6 6 1 161.01 197.39 20.82 o -4 6 1 614.12 673.29 29.20 o -2 6 1 0.85 -24.65 16.43 o 0 6 1 502.69 478.38 25.14 o 2 6 1 993.82 1008.44 49.46 o 4 6 1 3986.57 3488.92 70.71 o 6 6 1 2627.14 2609.97 57.79 o 8 6 1 141.88 152.91 20.05 o 10 6 1 941.56 987.17 34.31 o 12 6 1 52.22 30.17 17.69 o 14 6 1 240.71 249.29 26.19 o 16 6 1 174.05 130.67 53.38 o 18 6 1 187.08 188.34 27.59 o 20 6 1 231.27 208.50 30.49 o 22 6 1 282.30 276.92 34.56 o -19 7 1 149.41 182.18 31.35 o -17 7 1 22.85 5.15 24.67 o -15 7 1 70.47 90.07 27.05 o -13 7 1 51.45 34.63 18.51 o -11 7 1 0.61 9.15 18.93 o -9 7 1 883.85 831.76 34.17 o -7 7 1 589.22 564.81 29.61 o -5 7 1 552.85 453.89 27.26 o -3 7 1 407.30 446.12 27.04 o -1 7 1 16.75 3.01 17.77 o 1 7 1 68.53 58.44 19.09 o 3 7 1 762.08 759.61 37.77 o 5 7 1 790.75 727.65 31.16 o 7 7 1 793.28 846.76 33.43 o 9 7 1 627.10 567.13 37.86 o 11 7 1 285.06 297.78 25.07 o 13 7 1 339.24 449.14 31.93 o 15 7 1 11.78 9.04 25.26 o 17 7 1 105.65 102.36 26.72 o 19 7 1 241.36 185.91 37.90 o -16 8 1 406.77 460.48 39.12 o -14 8 1 384.25 355.02 156.93 o -12 8 1 97.88 125.48 24.28 o -10 8 1 10.59 7.29 21.15 o -8 8 1 159.36 143.61 24.06 o -6 8 1 60.33 8.32 24.34 o -4 8 1 263.02 314.48 26.37 o -2 8 1 332.76 298.61 26.04 o 0 8 1 21.80 23.14 20.08 o 2 8 1 381.92 370.96 27.68 o 4 8 1 38.44 1.52 20.24 o 6 8 1 306.30 314.88 26.69 o 8 8 1 43.72 33.18 23.33 o 10 8 1 193.81 194.77 25.09 o 12 8 1 304.59 366.35 29.52 o 14 8 1 451.94 534.10 39.63 o 16 8 1 143.57 152.32 31.74 o -13 9 1 97.88 84.94 32.68 o -11 9 1 696.05 774.15 76.40 o -9 9 1 105.84 96.84 25.64 o -7 9 1 60.95 52.02 24.12 o -5 9 1 144.95 149.91 27.74 o -3 9 1 126.01 158.58 25.60 o -1 9 1 86.25 73.20 23.97 o 1 9 1 180.80 188.25 30.83 o 3 9 1 1.20 10.74 22.17 o 5 9 1 47.32 8.16 22.93 o 7 9 1 5.08 0.10 26.83 o 9 9 1 172.03 230.22 28.77 o 11 9 1 414.85 546.23 35.69 o -2 10 1 44.41 60.33 27.01 o 0 10 1 51.99 13.43 25.92 o -28 0 2 21.30 8.68 31.29 o -26 0 2 83.56 92.05 32.15 o -24 0 2 84.56 86.54 29.92 o -22 0 2 2.71 30.57 23.52 o -20 0 2 2.74 11.75 27.07 o -18 0 2 1213.75 1116.32 36.42 o -16 0 2 1064.01 1011.31 32.03 o -14 0 2 544.02 608.91 33.20 o -12 0 2 1141.50 1623.54 91.80 o -10 0 2 470.35 471.49 18.07 o -8 0 2 890.49 895.67 29.09 o -6 0 2 12911.37 12381.05 234.84 o -2 0 2 2171.42 1648.23 54.07 o 2 0 2 14621.49 13290.24 594.00 o 4 0 2 25587.34 27445.47 809.26 o 6 0 2 2466.53 2999.17 140.01 o 8 0 2 2152.64 2444.93 66.29 o 10 0 2 1898.13 2386.77 106.15 o 12 0 2 148.58 219.59 21.13 o 14 0 2 228.79 321.91 21.42 o 16 0 2 1338.12 1283.65 40.49 o 18 0 2 202.75 209.67 26.00 o 20 0 2 0.00 12.66 17.42 o 22 0 2 49.69 102.07 30.27 o 24 0 2 334.81 326.29 39.84 o 26 0 2 231.21 307.19 41.95 o -29 1 2 3.32 41.28 24.14 o -27 1 2 26.09 39.99 22.57 o -25 1 2 506.98 496.69 31.24 o -23 1 2 128.13 95.46 20.17 o -21 1 2 173.73 194.11 20.89 o -19 1 2 1748.80 1644.20 38.19 o -17 1 2 1729.56 1745.15 52.08 o -15 1 2 1207.86 1185.32 26.12 o -13 1 2 235.43 312.29 16.37 o -11 1 2 735.93 931.64 32.95 o -9 1 2 5618.10 5214.54 73.50 o -7 1 2 13583.04 12129.04 180.23 o -5 1 2 16888.58 16437.62 229.53 o -3 1 2 41321.02 39092.55 518.96 o -1 1 2 54571.19 51739.98 688.16 o 1 1 2 98.68 150.48 11.67 o 3 1 2 159.17 192.05 13.30 o 5 1 2 335.64 298.45 11.49 o 7 1 2 2445.52 2461.95 40.78 o 9 1 2 18983.87 19153.55 278.99 o 11 1 2 168.84 418.05 25.49 o 13 1 2 3366.65 3550.97 55.45 o 15 1 2 1212.04 1228.13 27.55 o 17 1 2 2131.80 2009.80 38.52 o 19 1 2 126.80 186.13 17.42 o 21 1 2 977.50 967.72 38.09 o 23 1 2 37.14 56.78 20.27 o 25 1 2 32.79 6.91 20.45 o 27 1 2 143.32 182.70 27.51 o -28 2 2 122.28 104.42 23.89 o -26 2 2 382.41 335.30 29.17 o -24 2 2 13.11 33.84 19.96 o -22 2 2 252.41 196.94 22.82 o -20 2 2 121.50 248.05 23.68 o -18 2 2 4870.46 4740.76 82.31 o -16 2 2 457.39 466.73 18.09 o -14 2 2 386.25 462.47 16.56 o -12 2 2 487.41 554.79 17.17 o -10 2 2 9342.63 8981.25 267.03 o -8 2 2 2921.17 2930.79 44.20 o -6 2 2 1348.69 1190.83 24.22 o -4 2 2 6154.24 5879.08 100.84 o -2 2 2 1844.20 1815.00 32.52 o 0 2 2 1374.70 1574.64 48.42 o 2 2 2 5050.98 4642.65 65.00 o 4 2 2 4116.99 4005.74 57.35 o 6 2 2 2776.66 2892.09 77.72 o 8 2 2 98.72 148.90 15.98 o 10 2 2 173.84 169.39 10.87 o 12 2 2 736.92 687.82 19.25 o 14 2 2 987.91 924.17 24.18 o 16 2 2 3300.18 3162.59 58.62 o 18 2 2 738.75 782.79 24.74 o 20 2 2 2106.60 1948.35 45.17 o 22 2 2 15.68 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