#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:15:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181022 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/02/2210256.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_2210256_Fobs loop_ _publ_author_name 'Haitao, Zhang' 'Nie, Qiang' 'Chen, Ying' 'Wang, Jingkang' 'Zhou, Lina' _publ_section_title ; 16\b-Bromo-17\a-hydroxypregn-4-ene-3,11,20-trione methanol solvate ; _journal_coeditor_code HB2124 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4075 _journal_page_last o4077 _journal_volume 62 _journal_year 2006 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6030 _cell_length_b 12.2353 _cell_length_c 20.0012 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7700 _cod_data_source_file hb2124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 276.01 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 2316.01 2345.60 50.21 o 4 0 0 8243.77 8359.60 378.00 o 6 0 0 3596.12 3611.80 216.07 o 8 0 0 336.36 342.30 40.62 o 10 0 0 90.11 81.10 30.04 o 2 1 0 9061.43 8738.84 265.90 o 3 1 0 1212.78 1226.73 26.51 o 4 1 0 2212.54 2055.74 37.08 o 5 1 0 2687.44 2915.82 59.41 o 6 1 0 29.35 45.33 5.56 o 7 1 0 383.40 453.78 29.64 o 8 1 0 392.67 292.39 51.99 o 9 1 0 25.60 12.30 15.98 o 10 1 0 541.03 593.42 42.76 o 11 1 0 230.28 278.99 38.00 o 0 2 0 254.36 245.40 6.13 o 1 2 0 752.09 737.96 12.31 o 2 2 0 2265.14 2371.47 45.14 o 3 2 0 4379.01 4274.76 111.41 o 4 2 0 4.05 7.21 2.95 o 5 2 0 795.83 822.83 16.02 o 6 2 0 572.64 539.60 13.28 o 7 2 0 17.52 27.32 7.31 o 8 2 0 157.21 223.51 16.19 o 9 2 0 1037.53 1013.47 71.85 o 10 2 0 0.99 -12.69 12.69 o 11 2 0 305.00 317.05 47.07 o 1 3 0 4973.05 4767.15 117.41 o 2 3 0 3874.02 3969.78 102.09 o 3 3 0 166.16 162.20 7.53 o 4 3 0 820.64 825.77 27.00 o 5 3 0 4044.01 3899.99 93.18 o 6 3 0 675.81 688.27 18.66 o 7 3 0 968.55 1014.05 25.79 o 8 3 0 177.69 227.65 13.87 o 9 3 0 129.12 137.13 12.78 o 10 3 0 58.97 92.46 20.65 o 0 4 0 8203.08 8042.51 363.61 o 1 4 0 4863.05 4703.50 136.32 o 2 4 0 3955.00 4152.14 106.62 o 3 4 0 1278.41 1090.67 23.08 o 4 4 0 89.09 56.14 6.68 o 5 4 0 3209.63 3235.79 96.91 o 6 4 0 386.25 366.25 20.82 o 7 4 0 83.04 93.70 6.68 o 8 4 0 115.97 115.04 10.80 o 9 4 0 882.73 997.07 43.10 o 10 4 0 12.49 -6.25 9.16 o 1 5 0 4507.36 4503.33 132.57 o 2 5 0 869.34 1148.26 30.19 o 3 5 0 324.45 371.50 13.63 o 4 5 0 2333.23 2289.15 61.21 o 5 5 0 2311.52 2379.23 72.11 o 6 5 0 507.17 520.25 30.85 o 7 5 0 1130.37 1123.06 33.17 o 8 5 0 306.16 331.27 13.81 o 9 5 0 9.51 16.15 8.91 o 10 5 0 84.32 76.62 13.75 o 0 6 0 7979.74 8015.78 451.09 o 1 6 0 11.62 24.05 5.26 o 2 6 0 171.16 115.34 9.13 o 3 6 0 762.34 841.55 28.22 o 4 6 0 342.69 289.23 13.40 o 5 6 0 2.82 3.80 6.21 o 6 6 0 1349.79 1327.01 53.59 o 7 6 0 4.05 14.13 6.79 o 8 6 0 620.12 657.16 27.54 o 9 6 0 21.22 14.67 11.38 o 10 6 0 10.89 6.38 11.46 o 1 7 0 39.23 44.03 15.21 o 2 7 0 941.62 901.08 28.94 o 3 7 0 385.22 386.36 18.16 o 4 7 0 5101.55 4845.16 154.37 o 5 7 0 191.23 208.67 16.05 o 6 7 0 782.28 715.57 38.12 o 7 7 0 152.24 200.76 18.32 o 8 7 0 233.57 266.45 21.96 o 9 7 0 61.64 37.75 11.84 o 10 7 0 449.11 499.18 36.58 o 0 8 0 4565.08 4315.20 199.70 o 1 8 0 3.95 -1.22 7.26 o 2 8 0 1269.27 1400.05 46.57 o 3 8 0 1043.58 1030.05 45.81 o 4 8 0 1007.61 1021.66 38.59 o 5 8 0 74.03 79.49 14.08 o 6 8 0 998.95 927.53 43.08 o 7 8 0 32.68 25.70 12.44 o 8 8 0 335.60 321.35 22.19 o 9 8 0 178.95 154.63 18.99 o 1 9 0 2456.06 2506.49 85.73 o 2 9 0 544.72 550.09 26.79 o 3 9 0 343.69 340.44 25.75 o 4 9 0 516.03 608.14 35.87 o 5 9 0 754.56 743.71 35.18 o 6 9 0 5.34 8.41 9.83 o 7 9 0 199.29 194.65 20.33 o 8 9 0 171.05 151.65 20.34 o 9 9 0 51.54 49.87 16.76 o 0 10 0 44.33 55.60 15.92 o 1 10 0 883.94 852.49 54.65 o 2 10 0 232.29 259.32 20.27 o 3 10 0 761.82 795.21 38.98 o 4 10 0 404.65 376.82 25.12 o 5 10 0 70.72 85.06 14.30 o 6 10 0 160.04 137.50 17.43 o 7 10 0 102.43 97.41 16.10 o 8 10 0 0.44 0.67 10.89 o 1 11 0 1382.38 1341.37 66.11 o 2 11 0 139.42 119.37 16.54 o 3 11 0 5.39 11.63 11.47 o 4 11 0 504.37 482.34 32.12 o 5 11 0 822.65 903.80 49.07 o 6 11 0 34.21 10.28 11.38 o 7 11 0 449.72 503.55 39.15 o 8 11 0 12.85 5.47 10.50 o 0 12 0 1054.96 1007.05 74.21 o 1 12 0 1.77 3.23 12.61 o 2 12 0 209.42 164.25 25.25 o 3 12 0 90.04 113.11 26.38 o 4 12 0 580.80 604.00 40.97 o 5 12 0 3.06 -9.41 13.09 o 6 12 0 73.91 45.20 19.09 o 7 12 0 74.43 66.35 17.37 o 1 13 0 114.89 151.68 22.35 o 2 13 0 392.62 403.08 38.19 o 3 13 0 0.85 -2.00 14.29 o 4 13 0 36.81 27.06 16.25 o 5 13 0 51.84 23.72 15.29 o 6 13 0 9.06 -2.67 11.50 o 0 14 0 369.72 487.33 74.33 o 1 14 0 1.80 29.79 22.30 o 2 14 0 4.19 2.40 21.99 o 3 14 0 44.30 65.81 21.63 o 4 14 0 125.33 137.98 27.48 o 5 14 0 55.67 40.23 17.57 o 1 15 0 27.22 14.32 16.13 o 2 15 0 93.36 110.36 24.09 o 3 15 0 1.09 6.69 14.61 o 2 0 1 3092.50 3066.88 55.56 o 3 0 1 26357.28 26058.96 1135.54 o 4 0 1 3210.79 3236.30 57.72 o 5 0 1 350.84 380.54 8.03 o 6 0 1 59.60 57.58 7.21 o 7 0 1 10.26 27.93 8.90 o 8 0 1 1040.91 1008.67 56.56 o 9 0 1 907.86 833.95 126.79 o 10 0 1 400.88 443.32 43.22 o 11 0 1 126.76 129.16 22.92 o -11 1 1 53.38 29.99 21.36 o -10 1 1 138.12 155.87 22.24 o -9 1 1 285.93 284.70 38.64 o -8 1 1 359.26 420.80 20.70 o -7 1 1 632.58 664.57 19.69 o -6 1 1 1226.15 1293.41 36.26 o -5 1 1 2451.68 2543.16 54.73 o -4 1 1 4798.36 5214.73 122.95 o -3 1 1 4254.76 4279.52 88.41 o 1 1 1 1836.70 1810.09 23.32 o 2 1 1 343.96 392.32 7.96 o 3 1 1 4213.46 3984.43 88.04 o 4 1 1 4283.55 4786.25 122.68 o 5 1 1 2253.20 2370.81 49.16 o 6 1 1 1126.73 1247.07 40.50 o 7 1 1 594.72 580.56 27.44 o 8 1 1 311.73 291.77 30.04 o 9 1 1 320.59 337.00 38.58 o 10 1 1 154.27 169.33 22.79 o 11 1 1 91.17 109.74 20.15 o -11 2 1 43.15 26.33 19.02 o -10 2 1 209.28 246.66 30.55 o -9 2 1 380.89 464.94 42.57 o -8 2 1 324.05 363.05 16.83 o -7 2 1 3101.83 3239.14 81.06 o -6 2 1 1383.62 1401.92 30.33 o -5 2 1 4369.76 4486.79 106.32 o -4 2 1 746.09 701.81 15.31 o -3 2 1 2558.43 2698.51 55.47 o -2 2 1 2209.06 2214.71 47.13 o -1 2 1 11519.17 11434.03 353.16 o 0 2 1 6968.25 6803.40 165.93 o 1 2 1 10680.63 10552.26 367.49 o 2 2 1 2465.06 2424.20 47.40 o 3 2 1 2070.07 2155.96 50.98 o 5 2 1 4189.56 4289.71 104.47 o 6 2 1 1447.86 1553.63 59.64 o 7 2 1 3174.98 3452.47 147.25 o 8 2 1 292.76 312.82 18.05 o 9 2 1 388.56 434.86 22.18 o 10 2 1 243.02 258.10 30.28 o 11 2 1 81.69 80.79 22.87 o -10 3 1 277.78 272.34 32.41 o -9 3 1 395.26 376.65 19.75 o -8 3 1 389.62 441.24 21.11 o -7 3 1 759.77 791.17 27.95 o -6 3 1 67.27 82.27 6.77 o -5 3 1 908.77 947.61 22.76 o -4 3 1 1765.02 1683.05 45.46 o -3 3 1 3812.96 3780.74 94.17 o -2 3 1 10124.98 10467.85 340.44 o -1 3 1 1068.39 1074.53 24.57 o 0 3 1 10754.60 10461.65 365.07 o 1 3 1 1275.82 1266.08 22.38 o 2 3 1 10553.62 10692.74 399.76 o 3 3 1 3617.19 3561.32 107.49 o 4 3 1 1794.60 1743.59 45.67 o 5 3 1 1138.63 1197.27 22.38 o 6 3 1 84.69 93.81 5.07 o 7 3 1 612.68 625.29 19.87 o 8 3 1 371.81 508.99 46.41 o 9 3 1 353.30 315.40 19.80 o 10 3 1 325.24 344.27 43.44 o -10 4 1 24.31 30.45 11.22 o -9 4 1 70.25 102.99 12.71 o -8 4 1 276.68 291.13 13.86 o -7 4 1 615.62 577.95 21.82 o -6 4 1 1609.44 1586.32 39.24 o -5 4 1 2051.32 2014.04 55.97 o -4 4 1 423.44 392.67 14.58 o -3 4 1 1139.73 1305.73 31.04 o -2 4 1 6288.00 6820.44 210.49 o -1 4 1 9482.63 9231.69 311.27 o 0 4 1 1317.68 1373.35 27.94 o 1 4 1 8459.36 8246.29 284.57 o 2 4 1 5907.92 6326.83 205.51 o 3 4 1 955.43 1090.80 27.43 o 4 4 1 401.91 397.15 18.34 o 5 4 1 2200.94 2146.51 57.43 o 6 4 1 1422.35 1363.96 31.26 o 7 4 1 409.48 439.22 14.82 o 8 4 1 294.35 364.21 32.37 o 9 4 1 67.03 70.68 13.71 o 10 4 1 40.99 46.02 12.82 o -10 5 1 222.58 246.65 20.19 o -9 5 1 231.17 287.30 18.33 o -8 5 1 300.43 334.23 18.31 o -7 5 1 200.05 227.17 11.86 o -6 5 1 480.27 482.64 21.48 o -5 5 1 586.90 607.55 24.32 o -4 5 1 2051.03 2103.57 62.86 o -3 5 1 4142.22 4037.65 107.51 o -2 5 1 941.21 932.88 26.48 o -1 5 1 3245.10 3335.98 83.31 o 0 5 1 938.64 928.92 23.83 o 1 5 1 2775.15 2899.20 73.46 o 2 5 1 1128.74 1093.30 27.85 o 3 5 1 4375.98 4271.37 118.98 o 4 5 1 2341.80 2462.17 57.76 o 5 5 1 612.43 622.73 30.97 o 6 5 1 344.71 351.29 18.98 o 7 5 1 224.39 257.23 10.58 o 8 5 1 292.13 318.11 11.66 o 9 5 1 242.94 278.00 22.29 o 10 5 1 209.35 248.98 21.10 o -10 6 1 206.47 230.47 32.21 o -9 6 1 273.85 303.88 31.05 o -8 6 1 476.35 471.71 19.62 o -7 6 1 108.59 125.26 11.62 o -6 6 1 62.72 98.73 14.93 o -5 6 1 290.52 270.07 16.33 o -4 6 1 1481.53 1453.22 38.01 o -3 6 1 1270.67 1226.24 38.15 o -2 6 1 1798.34 1793.78 47.90 o -1 6 1 1776.07 1750.50 51.40 o 0 6 1 269.37 306.13 13.36 o 1 6 1 1734.09 1752.59 48.25 o 2 6 1 1965.80 1973.85 54.23 o 3 6 1 1263.21 1184.84 36.75 o 4 6 1 1339.49 1344.08 39.42 o 5 6 1 181.87 198.22 13.51 o 6 6 1 53.84 58.68 12.61 o 7 6 1 86.91 93.12 8.04 o 8 6 1 513.33 493.55 21.82 o 9 6 1 222.56 231.09 24.94 o 10 6 1 230.93 263.27 27.59 o -10 7 1 26.51 25.59 11.23 o -9 7 1 52.80 67.51 13.57 o -8 7 1 225.93 219.83 18.09 o -7 7 1 645.78 605.84 33.00 o -6 7 1 547.66 558.08 29.93 o -5 7 1 481.81 416.12 24.33 o -4 7 1 202.69 182.21 11.87 o -3 7 1 416.90 415.51 17.24 o -2 7 1 508.13 512.83 19.66 o -1 7 1 1059.60 1024.44 46.83 o 0 7 1 3983.15 3925.07 129.95 o 1 7 1 962.82 970.16 47.17 o 2 7 1 476.01 497.45 24.00 o 3 7 1 449.16 453.84 23.51 o 4 7 1 193.57 178.70 16.09 o 5 7 1 640.02 565.82 23.14 o 6 7 1 647.51 618.02 27.39 o 7 7 1 625.99 594.13 30.38 o 8 7 1 236.53 265.05 35.24 o 9 7 1 45.67 31.90 12.36 o 10 7 1 16.78 15.17 10.72 o -9 8 1 151.86 145.93 17.80 o -8 8 1 255.81 249.35 19.01 o -7 8 1 150.28 147.63 20.88 o -6 8 1 856.61 797.44 35.75 o -5 8 1 622.22 517.37 37.13 o -4 8 1 751.31 791.43 34.79 o -3 8 1 929.03 900.63 35.04 o -2 8 1 233.77 240.86 15.45 o -1 8 1 959.46 955.16 35.92 o 0 8 1 394.46 364.74 17.95 o 1 8 1 893.32 906.64 38.97 o 2 8 1 74.84 81.14 15.34 o 3 8 1 972.42 945.84 35.15 o 4 8 1 1052.75 1108.88 38.64 o 5 8 1 528.52 530.56 26.38 o 6 8 1 810.85 719.61 34.17 o 7 8 1 198.33 211.94 18.53 o 8 8 1 258.82 251.91 15.91 o 9 8 1 138.60 109.26 22.97 o -9 9 1 83.46 88.88 16.26 o -8 9 1 102.20 90.13 22.53 o -7 9 1 85.02 81.62 16.01 o -6 9 1 258.49 305.22 28.37 o -5 9 1 87.40 96.90 17.56 o -4 9 1 1311.14 1244.68 47.70 o -3 9 1 1546.84 1467.67 62.05 o -2 9 1 784.92 784.38 34.22 o -1 9 1 751.42 778.11 40.55 o 0 9 1 1541.87 1494.07 53.13 o 1 9 1 865.27 876.62 41.74 o 2 9 1 855.10 838.56 34.72 o 3 9 1 1624.27 1542.01 57.57 o 4 9 1 1185.99 1123.31 53.15 o 5 9 1 143.06 191.18 16.96 o 6 9 1 268.30 301.77 25.63 o 7 9 1 44.75 67.12 15.72 o 8 9 1 115.82 130.07 21.04 o 9 9 1 105.01 81.81 15.44 o -8 10 1 27.85 27.10 12.99 o -7 10 1 137.58 144.19 19.99 o -6 10 1 412.47 409.24 34.35 o -5 10 1 315.52 308.72 21.62 o -4 10 1 29.46 35.03 10.95 o -3 10 1 32.98 16.43 11.13 o -2 10 1 326.68 316.37 22.43 o -1 10 1 2684.58 2630.21 101.63 o 0 10 1 119.49 128.55 17.71 o 1 10 1 2851.32 2865.61 104.80 o 2 10 1 346.91 306.50 24.48 o 3 10 1 27.46 10.43 10.49 o 4 10 1 42.72 31.73 12.44 o 5 10 1 286.47 291.49 23.17 o 6 10 1 425.44 451.96 33.93 o 7 10 1 135.20 127.80 22.45 o 8 10 1 43.22 36.06 15.12 o -8 11 1 187.14 193.23 30.02 o -7 11 1 62.58 67.81 16.39 o -6 11 1 46.42 28.82 13.96 o -5 11 1 128.78 111.51 18.91 o -4 11 1 502.32 498.80 32.92 o -3 11 1 268.20 248.32 30.61 o -2 11 1 658.30 667.08 40.01 o -1 11 1 449.73 484.71 31.90 o 0 11 1 101.26 92.05 16.06 o 1 11 1 353.81 383.46 33.12 o 2 11 1 663.61 650.34 44.88 o 3 11 1 418.85 400.60 28.48 o 4 11 1 543.04 531.63 37.71 o 5 11 1 149.10 169.03 22.93 o 6 11 1 41.19 24.16 14.34 o 7 11 1 68.34 62.81 24.31 o 8 11 1 192.41 185.69 25.50 o -7 12 1 63.78 79.59 17.95 o -6 12 1 81.04 102.50 21.73 o -5 12 1 105.94 110.70 18.05 o -4 12 1 46.93 31.37 16.14 o -3 12 1 185.32 179.88 24.67 o -2 12 1 167.70 180.24 21.83 o -1 12 1 478.22 530.23 36.48 o 0 12 1 270.52 273.89 25.45 o 1 12 1 365.38 357.15 34.68 o 2 12 1 195.46 195.60 23.79 o 3 12 1 212.13 201.27 22.61 o 4 12 1 70.42 65.45 15.23 o 5 12 1 128.01 105.20 23.75 o 6 12 1 108.94 194.35 44.36 o 7 12 1 41.72 26.81 15.50 o -6 13 1 66.21 47.00 19.88 o -5 13 1 28.05 49.87 18.37 o -4 13 1 58.77 78.68 18.82 o -3 13 1 4.58 0.64 12.67 o -2 13 1 39.71 13.13 16.31 o -1 13 1 189.90 183.88 26.13 o 0 13 1 292.57 306.56 29.92 o 1 13 1 187.18 176.12 25.42 o 2 13 1 27.00 51.11 14.87 o 3 13 1 2.50 -7.00 13.03 o 4 13 1 64.54 83.52 17.67 o 5 13 1 30.45 37.85 20.94 o 6 13 1 49.36 42.10 22.72 o -5 14 1 31.26 37.41 15.73 o -4 14 1 135.81 132.96 22.57 o -3 14 1 270.66 299.09 32.47 o -2 14 1 23.82 39.57 17.32 o -1 14 1 2.04 -2.98 14.92 o 0 14 1 14.16 15.47 15.89 o 1 14 1 1.33 14.71 13.16 o 2 14 1 29.86 42.28 17.52 o 3 14 1 216.32 233.69 34.73 o 4 14 1 110.78 108.73 22.80 o 5 14 1 18.79 17.12 17.79 o -3 15 1 71.35 75.38 22.14 o -2 15 1 216.68 249.82 30.62 o -1 15 1 51.78 70.25 25.99 o 0 15 1 145.44 145.61 34.26 o 1 15 1 44.35 35.39 25.00 o 2 15 1 177.95 193.11 36.82 o 3 15 1 47.34 36.43 23.00 o 1 0 2 90.31 100.20 3.73 o 2 0 2 4182.05 3886.64 165.72 o 3 0 2 1235.10 1370.79 22.43 o 4 0 2 163.15 198.49 5.60 o 5 0 2 2402.55 2526.78 61.45 o 6 0 2 1.50 6.67 5.45 o 7 0 2 3579.94 3836.10 177.06 o 8 0 2 24.58 15.46 9.62 o 9 0 2 210.87 270.23 38.22 o 10 0 2 0.08 -13.92 13.96 o 11 0 2 13.24 -6.63 21.47 o -11 1 2 27.26 4.81 17.40 o -10 1 2 18.54 20.17 17.55 o -9 1 2 1392.83 1475.99 107.12 o -8 1 2 3.86 -1.93 5.84 o -7 1 2 89.39 89.77 8.18 o -6 1 2 774.71 762.68 24.52 o -5 1 2 4347.52 4503.80 112.09 o -4 1 2 898.95 1020.95 19.53 o -3 1 2 11405.67 11459.87 428.20 o -2 1 2 1501.01 1577.47 25.29 o -1 1 2 4924.83 4710.19 100.95 o 1 1 2 5043.17 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