#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234750.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_2234750_Fobs loop_ _publ_author_name 'Oliveira, F. L.' 'Freire, K. R. L.' 'Aparicio, R.' 'Coelho, F.' _publ_section_title ; (1S,2E,6R,7aR)-1,6-Dihydroxy-2-(4-nitrobenzylidene)-2,3,5,6,7,7a-hexahydro-1H-pyrrolizin-3-one ; _journal_coeditor_code PV2525 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1570 _journal_page_last o1571 _journal_volume 68 _journal_year 2012 _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 92.335 _cell_angle_gamma 90.000 _cell_length_a 6.8289 _cell_length_b 7.0433 _cell_length_c 26.6179 _exptl_crystal_F_000 608.00 _reflns_d_resolution_high 0.8329 _cod_data_source_file pv2525Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_Kristerson_R160_4_0m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 156.92 _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+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 0 -8 0 161.47 153.08 7.02 o 1 -8 0 283.96 277.20 7.26 o 1 -7 0 26.61 25.20 1.40 o 2 -7 0 11.47 11.90 0.58 o 3 -7 0 39.01 36.16 2.05 o 4 -7 0 112.13 106.42 5.31 o 0 -6 0 1664.71 1649.72 27.57 o 1 -6 0 198.79 188.97 2.94 o 2 -6 0 279.59 263.68 3.91 o 3 -6 0 75.63 75.48 1.64 o 4 -6 0 105.75 96.66 1.79 o 5 -6 0 211.48 201.31 4.63 o 1 -5 0 0.84 0.44 0.24 o 2 -5 0 64.56 60.73 0.84 o 3 -5 0 113.46 114.42 1.36 o 4 -5 0 483.91 484.02 5.65 o 5 -5 0 14.50 13.61 0.53 o 6 -5 0 57.57 58.94 1.28 o 0 -4 0 5407.64 6015.17 82.32 o 1 -4 0 976.64 1054.18 9.66 o 2 -4 0 226.73 230.61 2.13 o 3 -4 0 182.06 177.68 1.86 o 4 -4 0 111.60 114.20 1.18 o 5 -4 0 77.40 80.01 1.21 o 6 -4 0 84.20 89.77 1.67 o 7 -4 0 81.39 75.10 2.83 o 1 -3 0 219.42 240.32 3.05 o 2 -3 0 153.80 167.47 1.40 o 3 -3 0 89.71 96.97 0.90 o 4 -3 0 94.85 87.76 0.88 o 5 -3 0 140.66 128.66 1.39 o 6 -3 0 144.23 140.98 1.96 o 7 -3 0 409.57 418.89 7.45 o 0 -2 0 24625.18 21688.21 574.38 o 1 -2 0 3561.28 3662.86 38.27 o 2 -2 0 550.34 549.69 4.39 o 3 -2 0 5.79 7.77 0.24 o 4 -2 0 156.75 171.22 1.66 o 5 -2 0 479.10 470.74 4.22 o 6 -2 0 335.72 340.73 4.47 o 7 -2 0 51.92 54.34 1.93 o 1 -1 0 33.60 37.08 0.35 o 2 -1 0 1547.17 1496.06 11.97 o 3 -1 0 23.01 31.68 0.39 o 4 -1 0 526.84 539.08 5.61 o 5 -1 0 158.49 160.37 1.75 o 6 -1 0 462.89 462.42 5.83 o 7 -1 0 118.76 120.07 2.05 o 8 -1 0 8.75 8.77 1.15 o 1 0 0 130.26 130.65 2.08 o 2 0 0 343.55 335.51 4.94 o 3 0 0 3964.82 4155.50 50.32 o 4 0 0 737.42 813.78 9.35 o 5 0 0 211.33 204.83 2.62 o 6 0 0 5.70 6.09 0.44 o 7 0 0 14.29 16.11 0.92 o 8 0 0 63.68 71.15 1.87 o 1 1 0 32.54 33.24 2.54 o 2 1 0 1536.87 1406.91 48.78 o 3 1 0 22.35 29.73 0.81 o 4 1 0 528.35 536.26 9.67 o 5 1 0 156.58 160.39 2.28 o 6 1 0 464.13 473.67 7.66 o 7 1 0 117.79 116.02 2.59 o 8 1 0 8.86 9.10 0.51 o 2 2 0 555.08 530.32 20.80 o 3 2 0 6.05 8.95 1.32 o 4 2 0 154.89 168.80 4.58 o 5 2 0 477.40 472.44 8.03 o 6 2 0 335.47 343.79 6.92 o 7 2 0 51.99 50.58 1.56 o 1 3 0 218.57 208.00 11.31 o 2 3 0 156.66 180.30 8.54 o 3 3 0 87.98 95.94 3.00 o 4 3 0 94.32 89.24 2.82 o 5 3 0 141.36 123.55 5.21 o 6 3 0 142.34 138.47 3.27 o 7 3 0 405.60 414.41 10.01 o 1 4 0 983.33 984.35 50.09 o 2 4 0 227.89 241.24 11.31 o 3 4 0 182.05 193.68 9.00 o 4 4 0 109.67 115.89 6.46 o 6 4 0 82.61 80.57 4.85 o 1 5 0 0.71 0.00 0.46 o 2 5 0 63.81 63.02 3.46 o 3 5 0 112.35 114.96 6.23 o 1 6 0 199.04 193.92 9.46 o 2 6 0 282.80 254.40 13.16 o 3 6 0 75.98 67.41 4.39 o -2 -8 1 70.81 62.10 3.69 o -1 -8 1 82.47 74.98 2.89 o 0 -8 1 228.44 198.49 4.35 o 1 -8 1 46.70 41.80 1.74 o -4 -7 1 15.70 11.56 0.82 o -3 -7 1 76.35 77.10 3.57 o -2 -7 1 88.76 97.82 1.86 o -1 -7 1 65.18 62.12 1.32 o 0 -7 1 99.53 106.60 2.82 o 1 -7 1 162.72 155.22 2.76 o 2 -7 1 255.94 253.58 4.43 o 3 -7 1 15.09 14.61 0.79 o 4 -7 1 67.29 74.92 2.60 o -5 -6 1 29.39 33.47 1.04 o -4 -6 1 198.67 196.93 3.77 o -3 -6 1 119.78 117.69 1.80 o -2 -6 1 1.65 3.75 0.36 o -1 -6 1 176.42 188.10 2.85 o 0 -6 1 283.55 292.14 3.74 o 1 -6 1 1528.15 1504.31 17.91 o 2 -6 1 55.02 52.60 1.12 o 3 -6 1 63.85 62.06 1.31 o 4 -6 1 33.42 31.73 0.73 o 5 -6 1 19.84 17.20 0.79 o -6 -5 1 403.25 415.30 6.56 o -5 -5 1 203.67 205.44 3.80 o -4 -5 1 318.89 311.70 3.60 o -3 -5 1 26.13 26.44 0.48 o -2 -5 1 200.85 216.01 2.17 o -1 -5 1 931.72 902.54 9.03 o 0 -5 1 51.00 50.51 0.61 o 1 -5 1 20.03 22.80 0.47 o 2 -5 1 355.80 354.04 4.17 o 3 -5 1 28.70 27.68 0.49 o 4 -5 1 31.72 32.23 0.61 o 5 -5 1 24.84 23.74 0.70 o 6 -5 1 13.14 12.52 0.55 o -7 -4 1 105.89 103.00 3.58 o -6 -4 1 103.87 104.21 1.87 o -5 -4 1 203.23 201.19 2.65 o -4 -4 1 250.03 250.29 2.56 o -3 -4 1 22.09 23.04 0.37 o -2 -4 1 1360.63 1463.06 12.74 o -1 -4 1 40.58 45.30 0.61 o 0 -4 1 1355.42 1478.45 14.25 o 1 -4 1 1264.94 1367.16 12.67 o 2 -4 1 1056.15 1045.60 9.30 o 3 -4 1 247.54 262.28 2.56 o 4 -4 1 142.03 156.96 1.62 o 5 -4 1 482.14 483.88 6.05 o 6 -4 1 226.73 236.35 4.04 o 7 -4 1 295.94 269.21 8.16 o -7 -3 1 45.73 42.00 1.07 o -6 -3 1 519.84 537.84 6.78 o -5 -3 1 116.34 116.35 1.27 o -4 -3 1 19.69 23.19 0.39 o -3 -3 1 247.83 262.31 2.42 o -2 -3 1 933.91 967.57 7.87 o -1 -3 1 1714.52 1776.91 16.27 o 0 -3 1 567.78 612.15 6.71 o 1 -3 1 376.06 413.44 3.97 o 2 -3 1 23.94 24.58 0.29 o 3 -3 1 15.06 19.08 0.36 o 4 -3 1 21.41 20.61 0.33 o 5 -3 1 38.52 32.96 0.54 o 6 -3 1 22.30 25.34 0.65 o 7 -3 1 42.50 47.40 1.22 o -7 -2 1 35.23 34.19 1.05 o -6 -2 1 30.00 30.59 0.70 o -5 -2 1 88.93 92.99 0.99 o -4 -2 1 1027.12 1029.13 9.32 o -3 -2 1 114.23 118.23 0.97 o -2 -2 1 3369.25 3508.56 28.45 o -1 -2 1 5030.30 4971.83 50.60 o 0 -2 1 21049.22 19550.77 283.01 o 1 -2 1 3775.37 3896.41 35.30 o 2 -2 1 54.90 48.45 0.52 o 3 -2 1 1271.51 1335.59 10.54 o 4 -2 1 62.27 59.70 0.68 o 5 -2 1 254.65 245.80 2.29 o 6 -2 1 224.52 223.89 3.09 o 7 -2 1 346.77 357.29 6.30 o -8 -1 1 8.74 7.39 0.92 o -7 -1 1 55.47 64.46 1.15 o -6 -1 1 1499.46 1508.02 17.47 o -5 -1 1 63.16 62.66 0.84 o -4 -1 1 166.19 208.84 2.22 o -3 -1 1 165.31 191.04 1.87 o -2 -1 1 79.25 77.94 0.69 o -1 -1 1 1945.42 1826.96 14.84 o 0 -1 1 498.39 440.22 20.29 o 1 -1 1 10773.12 9574.93 115.33 o 2 -1 1 1401.97 1311.72 10.49 o 3 -1 1 400.88 372.54 3.42 o 4 -1 1 366.97 370.73 3.83 o 5 -1 1 796.54 764.76 7.63 o 6 -1 1 40.22 49.24 1.02 o 7 -1 1 73.47 71.44 1.27 o 8 -1 1 11.00 13.62 0.98 o -8 0 1 12.21 11.42 0.70 o -7 0 1 54.36 51.34 1.15 o -6 0 1 10.11 14.39 0.58 o -5 0 1 112.46 115.02 1.52 o -4 0 1 187.02 157.04 1.97 o -3 0 1 69.99 45.86 0.98 o -2 0 1 45.70 46.67 0.62 o -1 0 1 578.06 505.65 8.03 o 0 0 1 54.24 47.09 0.72 o 1 0 1 949.93 856.56 12.40 o 2 0 1 160.72 156.93 2.26 o 3 0 1 1101.82 1158.95 13.84 o 4 0 1 147.84 174.11 2.25 o 5 0 1 26.78 28.34 0.71 o 6 0 1 1203.54 1307.28 17.34 o 7 0 1 280.40 287.91 4.42 o 8 0 1 36.67 37.87 1.63 o -8 1 1 8.77 7.01 0.49 o -7 1 1 55.53 66.35 2.46 o -6 1 1 1500.41 1551.44 23.75 o -5 1 1 61.63 61.17 1.11 o -4 1 1 167.05 213.25 4.19 o -3 1 1 168.21 189.31 4.06 o -2 1 1 78.89 74.35 2.89 o -1 1 1 1953.62 1733.47 110.35 o 1 1 1 10768.40 9265.25 594.67 o 2 1 1 1408.10 1258.08 22.98 o 3 1 1 403.41 368.95 6.25 o 4 1 1 365.64 375.79 6.33 o 5 1 1 793.98 760.36 9.84 o 6 1 1 38.97 48.34 1.32 o 7 1 1 72.30 67.45 2.04 o 8 1 1 11.42 12.74 0.64 o -7 2 1 36.42 35.44 1.49 o -6 2 1 30.16 29.36 1.22 o -5 2 1 89.55 95.52 2.06 o -4 2 1 1024.83 1047.68 30.36 o -3 2 1 113.32 117.96 3.99 o -2 2 1 3366.95 3480.46 131.62 o 2 2 1 54.69 51.84 2.22 o 3 2 1 1276.07 1348.87 31.70 o 4 2 1 62.49 63.93 2.17 o 5 2 1 250.23 238.41 4.39 o 6 2 1 225.82 230.27 5.11 o 7 2 1 348.93 361.34 8.81 o -7 3 1 45.43 41.64 1.49 o -6 3 1 524.40 510.08 13.08 o -5 3 1 114.84 105.03 4.82 o -4 3 1 19.73 26.06 1.36 o -3 3 1 246.98 271.86 8.31 o -2 3 1 934.89 975.81 46.63 o -1 3 1 1709.00 1615.96 84.03 o 1 3 1 373.73 369.36 20.08 o 2 3 1 23.73 26.55 1.62 o 3 3 1 14.73 18.14 1.04 o 4 3 1 21.41 23.36 1.95 o 5 3 1 37.63 31.00 2.38 o 6 3 1 22.00 24.36 1.20 o 7 3 1 42.51 45.60 2.21 o -6 4 1 103.51 93.50 5.31 o -4 4 1 249.14 248.40 12.70 o -3 4 1 21.47 23.09 1.85 o -2 4 1 1355.49 1501.23 71.10 o -1 4 1 42.64 45.02 2.31 o 1 4 1 1263.08 1264.15 64.64 o 2 4 1 1057.82 1107.63 49.17 o 3 4 1 242.76 272.17 13.16 o 4 4 1 142.36 170.83 8.54 o 6 4 1 222.99 208.95 8.25 o -3 5 1 26.50 28.16 2.31 o -2 5 1 200.73 225.54 11.08 o -1 5 1 936.59 908.40 42.94 o 1 5 1 20.95 22.39 1.62 o 2 5 1 356.89 372.36 17.54 o 3 5 1 28.83 24.93 2.08 o 4 5 1 32.17 34.17 2.77 o -3 6 1 119.83 107.81 6.46 o -2 6 1 1.55 1.62 0.92 o -1 6 1 174.60 172.68 9.23 o 1 6 1 1529.28 1471.68 72.03 o 2 6 1 55.39 53.33 3.23 o 3 6 1 63.23 54.02 3.69 o -2 -8 2 142.74 149.94 5.82 o -1 -8 2 2.92 3.52 1.05 o 0 -8 2 31.09 31.01 1.17 o 1 -8 2 61.28 48.33 1.86 o -4 -7 2 28.62 23.34 2.31 o -3 -7 2 66.58 66.14 2.16 o -2 -7 2 303.61 305.07 5.43 o -1 -7 2 111.52 118.56 3.13 o 0 -7 2 35.17 32.25 1.47 o 1 -7 2 33.69 34.35 0.94 o 2 -7 2 10.60 13.25 0.67 o 3 -7 2 36.68 31.16 1.19 o 4 -7 2 31.93 30.04 1.38 o -5 -6 2 141.18 148.23 3.17 o -4 -6 2 48.99 55.62 1.11 o -3 -6 2 25.29 24.54 0.53 o -2 -6 2 289.72 291.80 3.75 o -1 -6 2 181.60 184.49 2.65 o 0 -6 2 5.64 6.43 0.40 o 1 -6 2 509.24 516.03 6.27 o 2 -6 2 133.82 134.72 2.31 o 3 -6 2 169.37 185.37 2.97 o 4 -6 2 6.60 6.30 0.40 o 5 -6 2 151.54 140.23 3.34 o -6 -5 2 52.11 49.30 1.03 o -5 -5 2 405.26 422.50 6.43 o -4 -5 2 123.84 123.63 1.55 o -3 -5 2 198.40 199.78 2.08 o -2 -5 2 288.67 300.61 2.88 o -1 -5 2 171.21 175.60 1.78 o 0 -5 2 127.91 124.25 1.21 o 1 -5 2 1037.11 1030.21 11.05 o 2 -5 2 9.27 8.07 0.73 o 3 -5 2 409.20 400.52 4.93 o 4 -5 2 251.62 242.08 2.82 o 5 -5 2 87.11 83.97 1.53 o 6 -5 2 47.98 47.10 1.20 o -7 -4 2 38.47 41.30 3.12 o -6 -4 2 19.90 18.77 0.60 o -5 -4 2 248.94 249.23 3.21 o -4 -4 2 146.67 142.88 1.54 o -3 -4 2 140.75 131.59 1.26 o -2 -4 2 510.68 510.62 4.58 o -1 -4 2 1853.16 1991.35 18.32 o 0 -4 2 588.80 642.91 6.26 o 1 -4 2 2103.62 2151.03 20.14 o 2 -4 2 753.40 749.71 6.89 o 3 -4 2 406.99 402.41 3.39 o 4 -4 2 1198.65 1198.19 11.45 o 5 -4 2 124.66 115.78 2.01 o 6 -4 2 12.38 14.25 0.66 o 7 -4 2 159.35 165.67 5.36 o -7 -3 2 5.32 6.57 0.48 o -6 -3 2 119.08 122.77 1.79 o -5 -3 2 360.30 354.53 3.72 o -4 -3 2 31.12 28.04 0.45 o -3 -3 2 623.45 697.04 6.50 o -2 -3 2 225.54 216.86 1.83 o -1 -3 2 734.98 730.15 6.56 o 0 -3 2 1481.18 1533.76 15.63 o 1 -3 2 582.18 601.19 5.37 o 2 -3 2 17.30 15.48 0.23 o 3 -3 2 1991.38 2004.57 16.62 o 4 -3 2 26.72 27.84 0.53 o 5 -3 2 976.35 950.50 9.09 o 6 -3 2 168.02 170.95 2.30 o 7 -3 2 194.45 180.64 3.42 o -7 -2 2 123.55 122.73 2.43 o -6 -2 2 370.48 355.52 4.34 o -5 -2 2 90.36 81.80 0.89 o -4 -2 2 807.45 803.71 7.30 o -3 -2 2 106.18 98.24 0.88 o -2 -2 2 130.16 127.80 1.07 o -1 -2 2 4072.74 4072.63 37.60 o 0 -2 2 3806.26 3764.78 42.41 o 1 -2 2 935.08 927.05 8.23 o 2 -2 2 552.56 588.55 4.98 o 3 -2 2 396.99 435.69 3.89 o 4 -2 2 122.59 129.74 1.27 o 5 -2 2 91.24 85.59 0.91 o 6 -2 2 224.96 238.52 3.39 o 7 -2 2 95.11 94.48 2.05 o -8 -1 2 8.20 8.77 1.15 o -7 -1 2 43.68 40.71 0.87 o -6 -1 2 37.74 35.41 0.80 o -5 -1 2 43.05 40.72 0.64 o -4 -1 2 188.70 203.11 2.17 o -3 -1 2 277.68 271.66 2.49 o -2 -1 2 705.71 640.41 5.08 o -1 -1 2 4268.22 3986.06 32.10 o 0 -1 2 966.64 902.68 11.93 o 1 -1 2 7722.11 7118.41 60.97 o 2 -1 2 598.83 573.19 4.81 o 3 -1 2 2593.08 2722.14 24.54 o 4 -1 2 156.32 160.13 1.77 o 5 -1 2 35.02 30.26 0.57 o 6 -1 2 82.82 86.50 1.41 o 7 -1 2 31.98 23.17 0.78 o 8 -1 2 42.79 44.59 1.71 o -8 0 2 0.12 0.91 0.42 o -7 0 2 22.90 20.17 0.73 o -6 0 2 28.06 27.76 0.79 o -5 0 2 5.02 2.83 0.23 o -4 0 2 2.17 0.08 0.15 o -3 0 2 377.26 427.36 5.97 o -2 0 2 571.35 550.88 8.77 o -1 0 2 13.25 14.48 0.30 o 0 0 2 97.70 85.06 1.31 o 1 0 2 4262.73 3919.13 53.88 o 2 0 2 0.01 -0.10 0.10 o 3 0 2 4.88 13.86 0.49 o 4 0 2 225.23 255.09 3.09 o 5 0 2 169.84 162.02 2.22 o 6 0 2 993.36 976.51 12.57 o 7 0 2 70.03 72.52 1.39 o 8 0 2 331.82 332.89 13.85 o -8 1 2 8.29 8.18 0.58 o -7 1 2 42.39 41.58 1.28 o -6 1 2 38.33 38.77 1.15 o -5 1 2 42.84 40.81 0.87 o -4 1 2 186.99 205.01 4.08 o -3 1 2 276.71 257.69 5.49 o -2 1 2 707.39 614.73 17.46 o -1 1 2 4254.90 3838.15 239.86 o 0 1 2 972.65 883.24 35.09 o 1 1 2 7728.00 6938.69 234.83 o 2 1 2 601.96 555.47 11.36 o 3 1 2 2589.95 2612.18 78.54 o 4 1 2 160.09 160.71 3.12 o 5 1 2 35.00 30.07 0.73 o 6 1 2 83.38 90.25 2.00 o 7 1 2 31.83 24.47 1.14 o 8 1 2 43.48 45.04 1.51 o -7 2 2 121.93 117.13 2.85 o -6 2 2 368.55 360.51 7.26 o -5 2 2 90.31 79.28 1.98 o -4 2 2 805.40 791.57 18.82 o -3 2 2 107.36 100.56 3.39 o -2 2 2 129.35 120.97 4.88 o 1 2 2 926.53 823.17 34.33 o 2 2 2 559.17 604.12 16.39 o 3 2 2 399.13 432.46 10.64 o 4 2 2 121.83 134.04 5.43 o 5 2 2 89.62 87.09 1.93 o 6 2 2 224.64 240.98 5.33 o 7 2 2 95.91 99.35 3.52 o -7 3 2 5.69 7.20 1.11 o -6 3 2 117.52 115.38 2.78 o -5 3 2 358.70 339.12 18.70 o -4 3 2 32.08 28.29 1.43 o -3 3 2 627.53 680.84 20.92 o -2 3 2 226.46 223.00 11.08 o -1 3 2 732.27 658.16 34.40 o 1 3 2 593.49 581.05 29.32 o 2 3 2 17.46 15.93 1.39 o 3 3 2 1995.84 1945.30 47.21 o 4 3 2 26.19 28.39 1.48 o 5 3 2 973.31 903.54 30.33 o 6 3 2 167.80 165.29 4.30 o 7 3 2 195.65 178.58 4.70 o -6 4 2 19.90 19.62 1.85 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