#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016545.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_2016545_Fobs loop_ _publ_author_name 'Vega-Baez, Jos\'e Luis' 'Sandoval-Ram\'irez, Jes\'us' 'Meza-Reyes, Socorro' 'Montiel-Smith, Sara' 'G\'omez-Calvario, Victor' 'Bern\`es, Sylvain' _publ_section_title ; Accurate stereochemistry for two related 22,26-epiminocholestene derivatives ; _journal_coeditor_code GD3197 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o214 _journal_page_last o216 _journal_volume 64 _journal_year 2008 _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 95.512 _cell_angle_gamma 90.000 _cell_length_a 10.0255 _cell_length_b 7.4403 _cell_length_c 35.5078 _exptl_crystal_F_000 1008.00 _reflns_d_resolution_high 0.8407 _[local]_cod_data_source_file gd3197IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' jub97 in C2 LAST... sin corr.' _shelx_refln_list_code 4 _shelx_F_calc_maximum 276.97 _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 2 0 0 41060.52 39350.02 542.56 o 4 0 0 5560.53 6277.39 79.02 o 6 0 0 1821.71 2633.74 66.85 o 10 0 0 45.65 52.39 7.36 o 1 1 0 30456.49 25848.43 1591.87 o 3 1 0 15778.50 12819.05 2917.67 o 5 1 0 2412.34 2358.59 180.43 o 7 1 0 135.25 144.99 13.51 o 9 1 0 682.96 807.65 38.31 o 11 1 0 3.63 2.65 6.09 o 0 2 0 23850.30 22318.13 159.06 o 2 2 0 2084.17 1851.65 110.23 o 4 2 0 986.05 842.44 134.01 o 6 2 0 64.56 48.45 5.45 o 8 2 0 109.03 106.80 7.61 o 10 2 0 20.89 21.06 8.63 o 1 3 0 2325.80 2253.21 186.27 o 3 3 0 819.27 796.41 57.52 o 5 3 0 295.61 272.58 9.89 o 7 3 0 686.15 555.31 17.76 o 9 3 0 88.11 77.37 8.75 o 11 3 0 29.65 32.73 10.91 o 0 4 0 1575.09 1637.65 57.46 o 2 4 0 3781.38 3663.62 219.50 o 4 4 0 743.62 666.74 36.02 o 6 4 0 116.05 128.87 9.01 o 8 4 0 142.52 150.69 7.86 o 10 4 0 11.04 8.12 6.72 o 1 5 0 45.76 46.30 4.82 o 3 5 0 407.20 438.61 35.58 o 5 5 0 53.05 48.83 5.45 o 7 5 0 173.26 162.61 7.99 o 9 5 0 19.41 25.37 10.02 o 0 6 0 369.95 357.57 12.18 o 2 6 0 502.34 512.88 13.40 o 4 6 0 131.68 126.68 7.29 o 6 6 0 50.47 26.89 8.75 o 8 6 0 127.10 156.90 13.83 o 1 7 0 58.37 47.13 12.81 o 3 7 0 41.40 23.12 5.82 o 5 7 0 240.51 246.20 13.70 o 7 7 0 155.84 154.11 13.45 o 0 8 0 24.67 28.41 7.99 o 2 8 0 0.15 4.13 4.95 o 4 8 0 94.85 130.91 23.40 o -10 0 1 39.53 41.48 6.72 o -8 0 1 88.75 143.71 6.98 o -6 0 1 3916.55 4936.29 87.77 o -4 0 1 211.46 315.94 11.73 o -2 0 1 3316.92 3380.50 76.23 o 2 0 1 15301.57 14936.30 157.35 o 4 0 1 12224.05 13756.27 107.72 o 6 0 1 4942.96 5588.00 95.51 o 8 0 1 1829.97 2365.21 45.79 o 10 0 1 2.19 8.88 7.86 o -11 1 1 1.35 12.80 4.66 o -9 1 1 53.39 71.99 8.82 o -7 1 1 432.67 445.90 43.57 o -5 1 1 3526.15 3249.07 208.40 o -3 1 1 3345.27 2704.39 162.85 o -1 1 1 12130.66 10621.72 411.97 o 1 1 1 2566.21 2006.85 151.57 o 3 1 1 8885.16 6161.41 369.77 o 5 1 1 1975.40 1718.82 126.32 o 7 1 1 205.93 230.79 25.56 o 9 1 1 90.98 116.61 13.89 o 11 1 1 19.47 37.09 17.06 o -10 2 1 20.51 19.79 8.63 o -8 2 1 358.81 344.76 12.43 o -6 2 1 336.51 320.15 14.84 o -4 2 1 1319.91 1343.76 101.98 o -2 2 1 6895.03 6199.03 786.61 o 0 2 1 3763.11 3630.17 62.85 o 2 2 1 2122.38 1808.45 300.80 o 4 2 1 99.72 101.81 6.85 o 6 2 1 101.94 86.13 6.47 o 8 2 1 340.99 289.20 10.53 o 10 2 1 106.71 118.47 10.02 o -11 3 1 86.76 50.86 9.26 o -9 3 1 509.17 467.03 17.50 o -7 3 1 1211.24 921.50 38.31 o -5 3 1 141.43 140.54 7.23 o -3 3 1 1157.29 1051.84 104.39 o -1 3 1 2143.01 2177.49 101.03 o 1 3 1 318.49 281.36 14.33 o 3 3 1 132.41 123.50 18.07 o 5 3 1 115.32 94.37 6.34 o 7 3 1 81.11 66.72 6.72 o 9 3 1 1.25 3.17 5.71 o 11 3 1 24.04 14.71 7.74 o -10 4 1 25.92 23.34 7.23 o -8 4 1 87.01 81.94 6.85 o -6 4 1 416.36 383.95 13.45 o -4 4 1 710.19 756.26 65.26 o -2 4 1 403.93 465.65 13.00 o 0 4 1 1095.81 1113.20 34.33 o 2 4 1 225.21 245.23 14.90 o 4 4 1 704.79 631.45 40.21 o 6 4 1 185.72 152.08 8.75 o 8 4 1 47.00 30.70 5.71 o 10 4 1 68.54 63.67 10.53 o -9 5 1 16.78 7.86 6.85 o -7 5 1 93.57 94.37 6.85 o -5 5 1 54.48 37.29 5.45 o -3 5 1 166.33 183.83 22.89 o -1 5 1 243.10 282.58 7.83 o 1 5 1 4.79 3.30 2.78 o 3 5 1 104.27 112.01 4.84 o 5 5 1 49.79 45.28 5.58 o 7 5 1 86.80 70.52 6.47 o 9 5 1 0.53 0.76 7.86 o -8 6 1 56.90 59.87 10.78 o -6 6 1 97.62 84.22 11.29 o -4 6 1 75.08 86.13 4.56 o -2 6 1 223.24 251.63 11.29 o 0 6 1 506.81 567.78 26.57 o 2 6 1 156.49 177.14 7.61 o 4 6 1 204.52 203.72 6.04 o 6 6 1 81.98 77.63 9.77 o 8 6 1 89.81 104.52 11.67 o -7 7 1 74.81 89.80 11.42 o -5 7 1 204.06 205.36 13.19 o -3 7 1 73.97 91.47 6.50 o -1 7 1 78.66 85.23 8.94 o 1 7 1 40.47 39.73 6.15 o 3 7 1 30.12 35.54 6.18 o 5 7 1 97.45 73.57 9.89 o 7 7 1 26.88 28.41 11.67 o -4 8 1 22.27 37.35 8.69 o -2 8 1 102.04 102.69 7.28 o 0 8 1 35.00 31.07 6.01 o 2 8 1 2.85 -4.81 4.81 o 4 8 1 22.04 20.56 7.16 o -10 0 2 32.74 41.86 6.72 o -8 0 2 189.44 228.95 8.63 o -4 0 2 589.18 797.87 34.06 o -2 0 2 31546.96 29359.07 109.27 o 2 0 2 76714.12 70376.34 268.14 o 4 0 2 1429.05 1885.65 77.18 o 6 0 2 871.67 989.24 41.86 o 8 0 2 1273.56 1510.68 39.96 o 10 0 2 0.53 24.86 6.85 o -11 1 2 36.67 46.59 6.22 o -9 1 2 45.96 65.59 4.26 o -7 1 2 873.35 965.01 27.74 o -5 1 2 579.73 598.79 29.87 o -3 1 2 2635.81 2223.75 117.06 o -1 1 2 9820.80 9084.96 168.78 o 1 1 2 27190.81 22731.29 1571.58 o 3 1 2 7492.53 5387.18 606.85 o 5 1 2 2170.66 1742.48 182.12 o 7 1 2 517.50 496.19 45.35 o 9 1 2 123.08 137.76 22.96 o 11 1 2 82.76 115.63 14.59 o -10 2 2 73.96 76.36 9.77 o -8 2 2 344.01 376.59 12.18 o -6 2 2 779.17 778.93 27.40 o -4 2 2 79.09 91.42 6.85 o -2 2 2 209.21 192.00 15.98 o 0 2 2 4419.94 4063.40 49.51 o 2 2 2 5009.98 4342.80 513.83 o 4 2 2 894.73 751.46 67.61 o 6 2 2 124.69 108.20 6.47 o 8 2 2 77.07 58.22 5.83 o 10 2 2 54.11 46.17 8.37 o -11 3 2 30.48 27.52 14.46 o -9 3 2 119.91 101.73 10.65 o -7 3 2 897.68 731.24 22.07 o -5 3 2 861.67 678.98 24.73 o -3 3 2 6635.21 6228.45 396.13 o -1 3 2 1579.30 1645.38 60.76 o 1 3 2 2800.50 2605.88 133.06 o 3 3 2 669.83 651.93 59.49 o 5 3 2 522.62 464.24 19.28 o 7 3 2 187.13 173.90 8.88 o 9 3 2 21.03 25.37 7.61 o 11 3 2 44.27 34.75 9.01 o -10 4 2 1.27 4.31 5.83 o -8 4 2 277.48 257.74 9.89 o -6 4 2 48.84 49.21 6.09 o -4 4 2 504.29 449.90 31.08 o -2 4 2 1296.17 1406.77 90.95 o 0 4 2 1690.69 1687.25 52.64 o 2 4 2 37.95 38.43 7.74 o 4 4 2 301.03 285.27 26.45 o 6 4 2 563.96 488.97 17.50 o 8 4 2 70.24 75.22 6.09 o 10 4 2 43.70 54.67 9.89 o -9 5 2 13.61 9.01 6.22 o -7 5 2 289.26 236.43 9.01 o -5 5 2 608.61 529.82 15.60 o -3 5 2 21.16 19.29 5.26 o -1 5 2 92.43 91.11 6.22 o 1 5 2 1063.18 1101.31 46.04 o 3 5 2 90.55 85.83 4.53 o 5 5 2 274.66 285.27 10.02 o 7 5 2 53.42 58.98 5.96 o 9 5 2 4.57 -3.30 9.13 o -8 6 2 84.93 66.85 10.78 o -6 6 2 505.91 476.42 18.27 o -4 6 2 620.45 618.59 15.82 o -2 6 2 848.77 875.05 21.16 o 0 6 2 1482.44 1484.26 28.16 o 2 6 2 30.47 33.83 4.82 o 4 6 2 5.69 7.56 3.57 o 6 6 2 28.85 30.19 7.74 o 8 6 2 5.58 -3.68 7.61 o -7 7 2 64.84 27.40 9.51 o -5 7 2 96.43 97.67 10.15 o -3 7 2 256.10 260.44 21.25 o -1 7 2 331.84 362.27 10.65 o 1 7 2 7.56 12.25 6.60 o 3 7 2 184.31 212.12 10.40 o 5 7 2 105.84 109.84 11.80 o 7 7 2 71.10 66.85 10.02 o -4 8 2 13.15 8.49 5.27 o -2 8 2 66.35 65.43 7.30 o 0 8 2 32.03 27.23 10.84 o 2 8 2 92.02 102.40 7.10 o 4 8 2 165.40 185.68 9.18 o -10 0 3 79.91 92.97 8.24 o -8 0 3 566.47 681.39 27.78 o -6 0 3 731.25 1007.12 43.76 o -4 0 3 3528.03 3816.60 80.92 o -2 0 3 2368.09 2441.77 54.03 o 2 0 3 9342.17 9300.13 154.68 o 4 0 3 4095.33 4411.06 65.15 o 6 0 3 17.60 18.90 3.81 o 8 0 3 27.51 32.98 5.58 o 10 0 3 360.81 447.62 15.47 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39.41 33.36 8.50 o -10 4 3 23.92 22.96 10.78 o -8 4 3 209.11 194.70 8.75 o -6 4 3 138.14 124.56 7.99 o -4 4 3 1106.11 1207.45 146.25 o -2 4 3 814.34 1003.67 25.90 o 0 4 3 1067.90 1032.16 34.49 o 2 4 3 1639.54 1621.20 56.38 o 4 4 3 892.66 728.36 136.04 o 6 4 3 454.11 351.48 13.57 o 8 4 3 75.96 58.85 5.83 o 10 4 3 114.30 108.58 11.80 o -9 5 3 8.06 16.87 7.48 o -7 5 3 13.82 6.47 4.57 o -5 5 3 310.17 280.45 10.27 o -3 5 3 3.37 4.09 2.87 o -1 5 3 129.36 125.00 4.80 o 1 5 3 364.12 365.98 13.95 o 3 5 3 145.40 126.54 10.53 o 5 5 3 308.46 294.91 10.40 o 7 5 3 8.04 22.07 4.19 o 9 5 3 21.73 13.06 6.98 o -8 6 3 32.71 21.06 8.12 o -6 6 3 194.87 208.65 13.70 o -4 6 3 55.95 57.67 4.42 o -2 6 3 125.34 130.44 10.34 o 0 6 3 527.37 543.37 11.71 o 2 6 3 770.60 782.04 46.11 o 4 6 3 211.64 204.95 17.50 o 6 6 3 183.83 169.08 12.18 o 8 6 3 20.46 21.06 8.24 o -7 7 3 81.09 90.56 13.57 o -5 7 3 80.81 74.96 9.89 o -3 7 3 107.66 135.05 7.62 o -1 7 3 131.40 117.14 17.57 o 1 7 3 98.01 84.86 4.44 o 3 7 3 111.18 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9190.86 8659.73 74.37 o 2 2 4 669.96 585.07 106.23 o 4 2 4 2552.23 2162.41 327.25 o 6 2 4 62.09 58.73 5.20 o 8 2 4 44.05 38.43 5.71 o 10 2 4 38.42 34.12 7.23 o -11 3 4 3.70 13.19 6.85 o -9 3 4 269.50 241.76 13.83 o -7 3 4 25.30 19.15 5.58 o -5 3 4 2843.46 2680.79 74.58 o -3 3 4 3325.13 3404.28 144.22 o -1 3 4 840.62 902.13 47.63 o 1 3 4 178.51 157.97 4.53 o 3 3 4 148.04 124.18 4.41 o 5 3 4 160.45 143.58 7.10 o 7 3 4 42.07 35.14 5.20 o 9 3 4 19.91 20.93 8.75 o 11 3 4 19.10 8.75 8.37 o -10 4 4 7.31 0.13 7.23 o -8 4 4 109.45 95.00 7.10 o -6 4 4 422.53 407.41 13.57 o -4 4 4 344.33 334.29 36.02 o -2 4 4 277.12 296.88 23.02 o 0 4 4 1438.42 1535.92 39.58 o 2 4 4 332.42 315.60 39.64 o 4 4 4 193.25 188.54 16.49 o 6 4 4 8.51 12.94 4.69 o 8 4 4 19.44 22.07 4.69 o 10 4 4 38.17 19.79 8.63 o -9 5 4 41.03 20.17 7.86 o -7 5 4 85.21 81.56 6.22 o -5 5 4 221.09 192.42 9.13 o -3 5 4 126.00 138.81 12.75 o -1 5 4 316.94 346.42 22.83 o 1 5 4 1245.60 1216.51 36.59 o 3 5 4 1816.39 1827.97 118.66 o 5 5 4 207.98 182.78 8.63 o 7 5 4 50.43 37.16 7.74 o 9 5 4 45.96 49.72 9.01 o -8 6 4 31.52 26.38 8.75 o -6 6 4 60.31 46.04 10.53 o -4 6 4 258.64 283.33 19.85 o -2 6 4 431.11 434.21 10.53 o 0 6 4 685.43 786.34 21.16 o 2 6 4 763.80 837.71 23.97 o 4 6 4 41.55 38.75 5.58 o 6 6 4 115.44 119.10 10.91 o 8 6 4 2.43 14.21 8.88 o -7 7 4 9.51 13.83 13.57 o -5 7 4 41.60 43.13 8.37 o -3 7 4 154.54 141.46 9.51 o -1 7 4 149.14 156.40 12.56 o 1 7 4 164.42 184.15 5.65 o 3 7 4 190.44 210.44 8.48 o 5 7 4 1.04 6.60 6.98 o 7 7 4 3.21 1.78 7.10 o -4 8 4 0.44 1.55 5.07 o -2 8 4 11.40 13.77 7.55 o 0 8 4 3.49 4.50 5.63 o 2 8 4 18.63 13.21 8.18 o 4 8 4 20.46 21.28 5.97 o -10 0 5 13.41 23.72 6.22 o -8 0 5 520.62 623.17 25.37 o -6 0 5 1597.63 1707.79 55.68 o -4 0 5 159.77 143.82 4.08 o -2 0 5 35.30 39.42 12.43 o 0 0 5 313.76 339.40 11.25 o 2 0 5 18.80 17.01 1.39 o 4 0 5 4284.19 3284.01 689.32 o 6 0 5 48.14 51.88 4.82 o 8 0 5 152.02 183.03 7.86 o 10 0 5 66.87 60.76 9.01 o -11 1 5 10.67 21.82 6.34 o -9 1 5 96.33 114.84 8.63 o -7 1 5 371.30 430.51 33.30 o -5 1 5 802.87 938.89 23.16 o -3 1 5 3702.68 3691.41 38.75 o -1 1 5 1456.30 1297.93 17.86 o 1 1 5 672.61 610.05 20.83 o 3 1 5 232.90 174.38 10.72 o 5 1 5 1344.65 1005.20 154.98 o 7 1 5 119.04 84.32 4.84 o 9 1 5 424.40 404.90 33.49 o 11 1 5 21.08 25.11 5.83 o -10 2 5 282.59 290.47 13.45 o -8 2 5 291.83 307.97 11.04 o -6 2 5 180.05 159.82 7.48 o -4 2 5 3518.94 3612.95 208.65 o -2 2 5 1165.05 1159.59 32.93 o 0 2 5 2756.25 2716.42 43.58 o 2 2 5 1634.12 1405.49 82.07 o 4 2 5 660.17 493.74 52.70 o 6 2 5 32.74 20.17 4.19 o 8 2 5 20.06 19.28 4.82 o 10 2 5 46.40 38.05 7.61 o -11 3 5 159.09 141.43 12.81 o -9 3 5 235.48 209.16 12.56 o -7 3 5 646.49 566.85 17.76 o -5 3 5 790.32 668.45 21.94 o -3 3 5 167.59 182.74 23.85 o -1 3 5 4135.68 4537.22 189.25 o 1 3 5 814.55 871.51 21.61 o 3 3 5 1141.66 1067.56 136.74 o 5 3 5 83.18 57.33 5.33 o 7 3 5 10.77 19.66 4.82 o 9 3 5 22.12 21.18 7.23 o -10 4 5 68.54 60.63 9.51 o -8 4 5 120.08 103.50 6.98 o -6 4 5 136.57 127.60 7.99 o -4 4 5 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