#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:44:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/68/2216855.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_2216855_Fobs loop_ _publ_author_name 'Ramos Silva, Manuela' 'Matos Beja, Ana' 'Moreira, V\^ania M.' 'Santos, Rita C.' 'Salvador, Jorge A. R.' _publ_section_title ; 3-Oxoandrost-4-en-17\b-yl 1H-imidazole-1-carboxylate ; _journal_coeditor_code ZL2077 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4824 _journal_volume 63 _journal_year 2007 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.595 _cell_angle_gamma 90.000 _cell_length_a 7.41400 _cell_length_b 21.2588 _cell_length_c 13.0036 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7376 _cod_data_source_file zl2077Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' rstes R = 0.06 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.81 _shelx_f_squared_multiplier 0.010 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-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 _refln_sint/lambda 1 -29 0 50.75 50.75 71.24 o 0.68540 2 -29 0 418.31 418.31 204.53 o 0.69531 3 -29 0 234.06 234.06 152.99 o 0.71150 4 -29 0 156.82 156.82 125.23 o 0.73358 5 -29 0 26.44 26.44 51.42 o 0.76102 6 -29 0 74.88 74.88 86.54 o 0.79328 7 -29 0 47.06 47.06 68.60 o 0.82978 8 -29 0 208.90 208.90 144.53 o 0.87000 9 -29 0 174.26 174.26 132.01 o 0.91344 10 -29 0 84.32 84.32 91.82 o 0.95967 11 -29 0 11.24 11.24 33.52 o 1.00830 0 -28 0 5045.45 5045.45 710.31 o 0.65855 1 -28 0 379.24 379.24 194.74 o 0.66200 2 -28 0 2021.61 2021.61 449.62 o 0.67225 3 -28 0 2975.30 2975.30 545.46 o 0.68899 4 -28 0 1350.14 1350.14 367.44 o 0.71176 5 -28 0 573.43 573.43 239.46 o 0.74002 6 -28 0 361.14 361.14 190.04 o 0.77315 7 -28 0 116.34 116.34 107.86 o 0.81056 8 -28 0 0.47 0.47 6.85 o 0.85169 9 -28 0 9.55 9.55 30.90 o 0.89602 10 -28 0 48.39 48.39 69.56 o 0.94310 11 -28 0 14.70 14.70 38.34 o 0.99255 1 -27 0 4.00 4.00 20.01 o 0.63861 2 -27 0 174.17 174.17 131.97 o 0.64923 3 -27 0 792.88 792.88 281.58 o 0.66654 4 -27 0 605.93 605.93 246.16 o 0.69006 5 -27 0 361.52 361.52 190.14 o 0.71917 6 -27 0 173.33 173.33 131.65 o 0.75322 7 -27 0 86.06 86.06 92.77 o 0.79157 8 -27 0 37.66 37.66 61.37 o 0.83363 9 -27 0 362.14 362.14 190.30 o 0.87888 10 -27 0 194.28 194.28 139.38 o 0.92683 11 -27 0 12.65 12.65 35.57 o 0.97710 0 -26 0 647.82 647.82 254.52 o 0.61151 1 -26 0 1684.90 1684.90 410.47 o 0.61523 2 -26 0 926.97 926.97 304.46 o 0.62624 3 -26 0 591.23 591.23 243.15 o 0.64418 4 -26 0 784.05 784.05 280.01 o 0.66848 5 -26 0 218.94 218.94 147.97 o 0.69849 6 -26 0 344.40 344.40 185.58 o 0.73350 7 -26 0 21.71 21.71 46.59 o 0.77283 8 -26 0 48.85 48.85 69.90 o 0.81586 9 -26 0 110.79 110.79 105.26 o 0.86203 10 -26 0 9.94 9.94 31.53 o 0.91088 11 -26 0 0.90 0.90 9.48 o 0.96198 1 -25 0 16.24 16.24 40.30 o 0.59185 2 -25 0 1782.65 1782.65 422.21 o 0.60329 3 -25 0 800.48 800.48 282.93 o 0.62189 4 -25 0 9.70 9.70 31.15 o 0.64704 5 -25 0 81.09 81.09 90.05 o 0.67799 6 -25 0 18.46 18.46 42.97 o 0.71401 7 -25 0 349.74 349.74 187.01 o 0.75436 8 -25 0 55.61 55.61 74.57 o 0.79838 9 -25 0 13.79 13.79 37.13 o 0.84551 10 -25 0 580.74 580.74 240.98 o 0.89526 11 -25 0 91.49 91.49 95.65 o 0.94720 0 -24 0 2082.80 2082.80 456.38 o 0.56447 1 -24 0 339.33 339.33 184.21 o 0.56849 2 -24 0 18.82 18.82 43.38 o 0.58040 3 -24 0 202.74 202.74 142.39 o 0.59971 4 -24 0 1035.96 1035.96 321.86 o 0.62574 5 -24 0 271.81 271.81 164.87 o 0.65770 6 -24 0 352.91 352.91 187.86 o 0.69477 7 -24 0 29.23 29.23 54.07 o 0.73617 8 -24 0 332.82 332.82 182.43 o 0.78122 9 -24 0 175.53 175.53 132.49 o 0.82933 10 -24 0 140.60 140.60 118.58 o 0.87999 11 -24 0 143.32 143.32 119.72 o 0.93278 1 -23 0 760.25 760.25 275.73 o 0.54515 2 -23 0 47.45 47.45 68.88 o 0.55755 3 -23 0 2.85 2.85 16.87 o 0.57762 4 -23 0 3007.58 3007.58 548.41 o 0.60461 5 -23 0 2624.77 2624.77 512.33 o 0.63763 6 -23 0 333.52 333.52 182.63 o 0.67580 7 -23 0 365.33 365.33 191.14 o 0.71829 8 -23 0 23.92 23.92 48.91 o 0.76440 9 -23 0 83.80 83.80 91.54 o 0.81350 10 -23 0 452.36 452.36 212.69 o 0.86509 11 -23 0 130.11 130.11 114.07 o 0.91874 0 -22 0 1803.10 1803.10 424.63 o 0.51743 1 -22 0 8921.23 8921.23 944.52 o 0.52182 2 -22 0 1295.84 1295.84 359.98 o 0.53476 3 -22 0 235.31 235.31 153.40 o 0.55566 4 -22 0 7213.16 7213.16 849.30 o 0.58366 5 -22 0 345.06 345.06 185.76 o 0.61780 6 -22 0 1640.54 1640.54 405.04 o 0.65712 7 -22 0 394.35 394.35 198.58 o 0.70075 8 -22 0 168.91 168.91 129.97 o 0.74794 9 -22 0 52.53 52.53 72.48 o 0.79806 10 -22 0 4.00 4.00 20.00 o 0.85058 11 -22 0 38.14 38.14 61.76 o 0.90509 1 -21 0 1284.80 1284.80 358.44 o 0.49851 2 -21 0 157.11 157.11 125.34 o 0.51204 3 -21 0 2123.91 2123.91 460.86 o 0.53382 4 -21 0 892.78 892.78 298.79 o 0.56291 5 -21 0 3762.43 3762.43 613.39 o 0.59824 6 -21 0 120.44 120.44 109.74 o 0.63876 7 -21 0 28.91 28.91 53.77 o 0.68357 8 -21 0 177.13 177.13 133.09 o 0.73187 9 -21 0 224.35 224.35 149.78 o 0.78301 10 -21 0 374.89 374.89 193.62 o 0.83648 11 -21 0 584.53 584.53 241.77 o 0.89186 0 -20 0 24800.41 24800.41 1574.81 o 0.47039 1 -20 0 1003.06 1003.06 316.71 o 0.47521 2 -20 0 1201.51 1201.51 346.63 o 0.48939 3 -20 0 186.06 186.06 136.40 o 0.51214 4 -20 0 767.55 767.55 277.05 o 0.54239 5 -20 0 518.35 518.35 227.67 o 0.57897 6 -20 0 767.68 767.68 277.07 o 0.62076 7 -20 0 314.55 314.55 177.36 o 0.66677 8 -20 0 109.61 109.61 104.69 o 0.71621 9 -20 0 3.92 3.92 19.79 o 0.76839 10 -20 0 28.06 28.06 52.97 o 0.82281 11 -20 0 927.48 927.48 304.55 o 0.87905 1 -19 0 1074.00 1074.00 327.72 o 0.45194 2 -19 0 4884.00 4884.00 698.86 o 0.46683 3 -19 0 226.58 226.58 150.52 o 0.49063 4 -19 0 551.20 551.20 234.78 o 0.52213 5 -19 0 2862.47 2862.47 535.02 o 0.56003 6 -19 0 189.24 189.24 137.56 o 0.60313 7 -19 0 2656.89 2656.89 515.45 o 0.65039 8 -19 0 74.35 74.35 86.23 o 0.70098 9 -19 0 108.75 108.75 104.29 o 0.75422 10 -19 0 1296.02 1296.02 360.00 o 0.80960 11 -19 0 103.08 103.08 101.53 o 0.86669 0 -18 0 13781.68 13781.68 1173.95 o 0.42335 1 -18 0 28684.54 28684.54 1693.65 o 0.42870 2 -18 0 1837.86 1837.86 428.70 o 0.44436 3 -18 0 1631.06 1631.06 403.86 o 0.46930 4 -18 0 417.84 417.84 204.41 o 0.50214 5 -18 0 1421.02 1421.02 376.96 o 0.54145 6 -18 0 813.21 813.21 285.17 o 0.58592 7 -18 0 202.47 202.47 142.29 o 0.63447 8 -18 0 170.59 170.59 130.61 o 0.68623 9 -18 0 87.18 87.18 93.37 o 0.74053 10 -18 0 304.90 304.90 174.62 o 0.79686 11 -18 0 142.32 142.32 119.30 o 0.85480 1 -17 0 2875.48 2875.48 536.23 o 0.40549 2 -17 0 10188.94 10188.94 1009.40 o 0.42202 3 -17 0 283.91 283.91 168.50 o 0.44820 4 -17 0 2091.40 2091.40 457.32 o 0.48248 5 -17 0 9721.17 9721.17 985.96 o 0.52326 6 -17 0 1485.92 1485.92 385.48 o 0.56915 7 -17 0 1521.41 1521.41 390.05 o 0.61902 8 -17 0 492.86 492.86 222.00 o 0.67197 9 -17 0 89.81 89.81 94.77 o 0.72734 10 -17 0 205.46 205.46 143.34 o 0.78461 11 -17 0 241.16 241.16 155.29 o 0.84340 0 -16 0 43260.60 43260.60 2079.92 o 0.37631 1 -16 0 24805.49 24805.49 1574.98 o 0.38232 2 -16 0 16264.87 16264.87 1275.34 o 0.39980 3 -16 0 4491.08 4491.08 670.16 o 0.42735 4 -16 0 2948.50 2948.50 543.00 o 0.46318 5 -16 0 7226.46 7226.46 850.09 o 0.50552 6 -16 0 364.43 364.43 190.90 o 0.55289 7 -16 0 919.04 919.04 303.16 o 0.60409 8 -16 0 416.03 416.03 203.97 o 0.65825 9 -16 0 83.29 83.29 91.26 o 0.71468 10 -16 0 15.23 15.23 39.02 o 0.77289 11 -16 0 460.48 460.48 214.59 o 0.83251 1 -15 0 17672.56 17672.56 1329.38 o 0.35920 2 -15 0 276.63 276.63 166.32 o 0.37775 3 -15 0 9884.64 9884.64 994.22 o 0.40679 4 -15 0 37792.32 37792.32 1944.02 o 0.44428 5 -15 0 1498.96 1498.96 387.16 o 0.48826 6 -15 0 6124.04 6124.04 782.56 o 0.53715 7 -15 0 472.81 472.81 217.44 o 0.58973 8 -15 0 360.27 360.27 189.81 o 0.64509 9 -15 0 187.93 187.93 137.09 o 0.70258 10 -15 0 201.05 201.05 141.79 o 0.76172 11 -15 0 214.47 214.47 146.45 o 0.82214 0 -14 0 51948.06 51948.06 2279.21 o 0.32928 1 -14 0 18238.00 18238.00 1350.48 o 0.33612 2 -14 0 4210.70 4210.70 648.90 o 0.35588 3 -14 0 8190.74 8190.74 905.03 o 0.38657 4 -14 0 33580.17 33580.17 1832.49 o 0.42584 5 -14 0 2126.74 2126.74 461.17 o 0.47155 6 -14 0 920.82 920.82 303.45 o 0.52201 7 -14 0 2912.03 2912.03 539.63 o 0.57597 8 -14 0 72.65 72.65 85.24 o 0.63254 9 -14 0 139.00 139.00 117.90 o 0.69107 10 -14 0 243.38 243.38 156.01 o 0.75111 11 -14 0 190.16 190.16 137.90 o 0.81233 1 -13 0 13561.71 13561.71 1164.55 o 0.31312 2 -13 0 1780.05 1780.05 421.91 o 0.33424 3 -13 0 4459.53 4459.53 667.80 o 0.36675 4 -13 0 4534.41 4534.41 673.38 o 0.40793 5 -13 0 4700.00 4700.00 685.57 o 0.45544 6 -13 0 2950.91 2950.91 543.22 o 0.50750 7 -13 0 5096.28 5096.28 713.88 o 0.56285 8 -13 0 1041.90 1041.90 322.78 o 0.62062 9 -13 0 1.19 1.19 10.92 o 0.68018 10 -13 0 283.36 283.36 168.33 o 0.74110 11 -13 0 21.29 21.29 46.14 o 0.80308 0 -12 0 236424.08 236424.08 4862.35 o 0.28224 1 -12 0 5987.77 5987.77 773.81 o 0.29020 2 -12 0 6910.10 6910.10 831.27 o 0.31287 3 -12 0 952.69 952.69 308.66 o 0.34738 4 -12 0 13503.73 13503.73 1162.06 o 0.39061 5 -12 0 33299.20 33299.20 1824.81 o 0.43999 6 -12 0 14173.90 14173.90 1190.54 o 0.49369 7 -12 0 115.66 115.66 107.55 o 0.55043 8 -12 0 856.13 856.13 292.60 o 0.60937 9 -12 0 1216.38 1216.38 348.77 o 0.66994 10 -12 0 64.65 64.65 80.41 o 0.73171 11 -12 0 60.95 60.95 78.07 o 0.79443 1 -11 0 266.17 266.17 163.15 o 0.26738 2 -11 0 50218.08 50218.08 2240.94 o 0.29183 3 -11 0 15420.71 15420.71 1241.80 o 0.32856 4 -11 0 11034.89 11034.89 1050.47 o 0.37397 5 -11 0 318.73 318.73 178.53 o 0.42529 6 -11 0 7502.33 7502.33 866.16 o 0.48063 7 -11 0 3365.17 3365.17 580.10 o 0.53875 8 -11 0 3161.49 3161.49 562.27 o 0.59884 9 -11 0 690.99 690.99 262.87 o 0.66037 10 -11 0 181.61 181.61 134.76 o 0.72297 11 -11 0 141.66 141.66 119.02 o 0.78638 0 -10 0 38633.39 38633.39 1965.54 o 0.23520 1 -10 0 83288.10 83288.10 2885.97 o 0.24469 2 -10 0 21904.21 21904.21 1480.01 o 0.27120 3 -10 0 3951.89 3951.89 628.64 o 0.31038 4 -10 0 9514.63 9514.63 975.43 o 0.35810 5 -10 0 7712.46 7712.46 878.21 o 0.41141 6 -10 0 330.23 330.23 181.72 o 0.46839 7 -10 0 3146.32 3146.32 560.92 o 0.52786 8 -10 0 1802.41 1802.41 424.55 o 0.58906 9 -10 0 484.23 484.23 220.05 o 0.65152 10 -10 0 102.14 102.14 101.06 o 0.71489 11 -10 0 194.07 194.07 139.31 o 0.77896 1 -9 0 108856.45 108856.45 3299.34 o 0.22218 2 -9 0 3415.06 3415.06 584.39 o 0.25107 3 -9 0 20081.51 20081.51 1417.09 o 0.29296 4 -9 0 18584.16 18584.16 1363.24 o 0.34311 5 -9 0 14825.64 14825.64 1217.61 o 0.39843 6 -9 0 3952.89 3952.89 628.72 o 0.45703 7 -9 0 592.49 592.49 243.41 o 0.51781 8 -9 0 4754.28 4754.28 689.51 o 0.58007 9 -9 0 832.31 832.31 288.50 o 0.64340 10 -9 0 557.22 557.22 236.05 o 0.70750 11 -9 0 21.41 21.41 46.27 o 0.77218 0 -8 0 178133.66 178133.66 4220.59 o 0.18816 1 -8 0 67732.76 67732.76 2602.55 o 0.19990 2 -8 0 8009.53 8009.53 894.96 o 0.23159 3 -8 0 15851.22 15851.22 1259.02 o 0.27644 4 -8 0 12500.25 12500.25 1118.04 o 0.32912 5 -8 0 327.20 327.20 180.89 o 0.38645 6 -8 0 16853.04 16853.04 1298.19 o 0.44662 7 -8 0 11485.35 11485.35 1071.70 o 0.50865 8 -8 0 3172.09 3172.09 563.21 o 0.57191 9 -8 0 953.09 953.09 308.72 o 0.63605 10 -8 0 40.66 40.66 63.76 o 0.70082 11 -8 0 411.25 411.25 202.79 o 0.76607 1 -7 0 2409.38 2409.38 490.85 o 0.17794 2 -7 0 53893.59 53893.59 2321.50 o 0.21292 3 -7 0 4216.32 4216.32 649.33 o 0.26100 4 -7 0 23617.29 23617.29 1536.79 o 0.31627 5 -7 0 28325.22 28325.22 1683.01 o 0.37556 6 -7 0 2740.96 2740.96 523.54 o 0.43724 7 -7 0 480.13 480.13 219.12 o 0.50042 8 -7 0 2678.75 2678.75 517.57 o 0.56461 9 -7 0 6343.38 6343.38 796.45 o 0.62949 10 -7 0 475.81 475.81 218.13 o 0.69488 11 -7 0 119.85 119.85 109.47 o 0.76063 0 -6 0 1147910.88 1147910.88 10714.06 o 0.14112 1 -6 0 41557.86 41557.86 2038.57 o 0.15643 2 -6 0 46911.16 46911.16 2165.90 o 0.19531 3 -6 0 4218.33 4218.33 649.49 o 0.24684 4 -6 0 11934.73 11934.73 1092.46 o 0.30469 5 -6 0 4682.04 4682.04 684.25 o 0.36586 6 -6 0 2224.65 2224.65 471.66 o 0.42893 7 -6 0 44614.42 44614.42 2112.21 o 0.49319 8 -6 0 2215.24 2215.24 470.66 o 0.55821 9 -6 0 292.57 292.57 171.05 o 0.62376 10 -6 0 112.21 112.21 105.93 o 0.68968 11 -6 0 59.17 59.17 76.92 o 0.75589 1 -5 0 1456367.75 1456367.75 12068.01 o 0.13560 2 -5 0 28350.14 28350.14 1683.75 o 0.17905 3 -5 0 37228.47 37228.47 1929.47 o 0.23419 4 -5 0 4150.90 4150.90 644.28 o 0.29453 5 -5 0 2376.77 2376.77 487.52 o 0.35744 6 -5 0 12284.24 12284.24 1108.34 o 0.42178 7 -5 0 9408.93 9408.93 970.00 o 0.48698 8 -5 0 287.59 287.59 169.59 o 0.55273 9 -5 0 1594.05 1594.05 399.26 o 0.61886 10 -5 0 85.07 85.07 92.23 o 0.68526 11 -5 0 1254.07 1254.07 354.13 o 0.75186 0 -4 0 1133685.75 1133685.75 10647.47 o 0.09408 1 -4 0 125875.73 125875.73 3547.90 o 0.11579 2 -4 0 70394.09 70394.09 2653.19 o 0.16456 3 -4 0 15245.34 15245.34 1234.72 o 0.22331 4 -4 0 6908.94 6908.94 831.20 o 0.28596 5 -4 0 878.36 878.36 296.37 o 0.35041 6 -4 0 41548.81 41548.81 2038.35 o 0.41584 7 -4 0 105.30 105.30 102.61 o 0.48184 8 -4 0 397.89 397.89 199.47 o 0.54821 9 -4 0 300.10 300.10 173.23 o 0.61482 10 -4 0 107.02 107.02 103.45 o 0.68162 11 -4 0 1317.41 1317.41 362.96 o 0.74854 1 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