#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:28 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181234 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/12/2231275.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_2231275_Fobs loop_ _publ_author_name 'Rivera, Augusto' 'Camacho, Jairo' 'R\'ios-Motta, Jaime' 'Pojarov\'a, Michaela' 'Du\H-1,3-benzoxazine) ; _journal_coeditor_code QM2015 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2028 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.899 _cell_angle_gamma 90.000 _cell_length_a 8.5042 _cell_length_b 5.8558 _cell_length_c 16.5519 _exptl_crystal_F_000 348.00 _reflns_d_resolution_high 0.8366 _cod_data_source_file qm2015Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Bog11_17 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 69.58 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 1.44 0.68 0.21 o 4 0 0 340.05 386.17 5.13 o 6 0 0 187.47 199.13 1.17 o 8 0 0 0.96 2.03 0.15 o 10 0 0 310.55 384.35 1.86 o 1 1 0 1038.88 912.58 11.95 o 2 1 0 319.40 294.48 2.35 o 3 1 0 613.69 605.37 17.72 o 4 1 0 202.82 199.43 6.48 o 5 1 0 338.15 313.47 1.94 o 6 1 0 46.30 49.14 0.48 o 7 1 0 291.58 308.88 1.31 o 8 1 0 24.76 24.09 0.38 o 9 1 0 9.12 8.05 0.14 o 10 1 0 10.16 13.41 0.35 o 0 2 0 2371.99 2252.80 11.57 o 1 2 0 1569.44 1565.21 11.09 o 2 2 0 556.22 568.58 8.76 o 3 2 0 426.73 441.98 3.97 o 4 2 0 78.44 75.56 0.43 o 5 2 0 11.02 15.16 0.28 o 6 2 0 597.82 594.94 4.29 o 7 2 0 13.01 10.93 0.15 o 8 2 0 10.38 6.55 0.14 o 9 2 0 43.31 38.08 0.36 o 1 3 0 12.56 20.68 1.13 o 2 3 0 6.60 3.10 0.41 o 3 3 0 483.94 514.95 3.59 o 4 3 0 148.89 128.64 0.57 o 5 3 0 114.65 109.02 0.90 o 6 3 0 5.26 4.48 0.11 o 7 3 0 13.23 13.01 0.16 o 8 3 0 2.31 2.32 0.07 o 9 3 0 3.54 5.48 0.16 o 0 4 0 5.85 2.68 0.12 o 1 4 0 1.31 2.81 0.11 o 2 4 0 0.91 1.31 0.09 o 3 4 0 11.94 11.50 0.26 o 4 4 0 32.87 32.89 0.57 o 5 4 0 0.23 1.01 0.10 o 6 4 0 29.65 26.20 0.28 o 7 4 0 48.23 48.15 0.32 o 8 4 0 4.65 6.15 0.14 o 1 5 0 216.46 211.00 0.86 o 2 5 0 544.94 548.09 2.10 o 3 5 0 23.17 22.29 0.31 o 4 5 0 7.29 7.68 0.17 o 5 5 0 2.65 0.69 0.07 o 6 5 0 18.88 16.98 0.19 o 7 5 0 0.06 0.24 0.04 o 0 6 0 2.42 2.84 0.25 o 1 6 0 41.84 41.40 0.52 o 2 6 0 35.29 34.86 0.40 o 3 6 0 14.35 15.51 0.23 o 4 6 0 2.77 2.24 0.08 o 5 6 0 10.93 13.84 0.17 o -9 0 1 146.05 147.53 1.54 o -7 0 1 57.53 58.31 0.65 o -5 0 1 27.72 24.28 0.37 o -3 0 1 1384.84 1350.70 8.31 o -1 0 1 1919.97 2121.23 6.46 o 1 0 1 1921.80 1842.28 6.71 o 3 0 1 17.56 9.04 0.69 o 5 0 1 89.59 82.13 2.75 o 7 0 1 1.91 0.93 0.10 o 9 0 1 47.29 43.21 1.15 o -10 1 1 66.31 74.37 0.46 o -9 1 1 4.01 3.84 0.15 o -8 1 1 34.68 27.40 0.30 o -7 1 1 509.37 507.17 3.98 o -6 1 1 25.60 19.94 0.23 o -5 1 1 230.17 249.65 1.78 o -4 1 1 472.58 510.54 24.77 o -3 1 1 0.61 5.55 3.07 o -2 1 1 2315.56 2117.36 63.27 o -1 1 1 644.27 595.11 4.07 o 0 1 1 1195.86 1134.12 30.67 o 1 1 1 70.01 67.99 0.96 o 2 1 1 52.79 55.73 3.04 o 3 1 1 201.85 204.22 2.38 o 4 1 1 1474.18 1454.20 7.85 o 5 1 1 19.32 24.52 0.30 o 6 1 1 141.66 128.22 0.77 o 7 1 1 10.81 7.28 0.22 o 8 1 1 292.74 277.43 1.22 o 9 1 1 5.32 6.94 0.12 o -9 2 1 78.60 77.55 0.59 o -8 2 1 35.74 24.20 0.28 o -7 2 1 352.60 348.25 0.91 o -6 2 1 8.56 9.02 0.18 o -5 2 1 119.82 123.50 0.93 o -4 2 1 149.08 163.54 0.90 o -3 2 1 682.98 661.36 5.32 o -2 2 1 91.75 99.96 1.65 o -1 2 1 2.64 7.25 4.33 o 0 2 1 876.45 830.43 5.96 o 1 2 1 305.92 318.59 3.33 o 2 2 1 5.93 8.67 0.52 o 3 2 1 781.34 821.91 5.59 o 4 2 1 88.17 89.74 0.47 o 5 2 1 0.91 1.44 0.07 o 6 2 1 533.26 528.69 4.16 o 7 2 1 86.44 85.74 0.63 o 8 2 1 9.14 9.47 0.18 o 9 2 1 0.00 0.14 0.05 o -9 3 1 2.45 3.13 0.39 o -8 3 1 36.93 36.53 0.26 o -7 3 1 68.52 61.70 0.38 o -6 3 1 24.87 21.21 0.20 o -5 3 1 14.80 14.11 0.26 o -4 3 1 265.35 255.57 0.88 o -3 3 1 4.59 7.17 0.12 o -2 3 1 980.25 1008.25 11.26 o -1 3 1 141.42 159.86 2.52 o 0 3 1 216.24 231.77 3.08 o 1 3 1 257.43 263.67 3.43 o 2 3 1 119.01 125.61 2.37 o 3 3 1 182.98 187.49 0.67 o 4 3 1 297.97 267.60 1.32 o 5 3 1 533.89 520.32 4.04 o 6 3 1 10.17 10.65 0.15 o 7 3 1 66.07 66.29 0.34 o 8 3 1 0.12 0.28 0.05 o 9 3 1 4.90 5.10 0.22 o -8 4 1 1.89 0.99 0.07 o -7 4 1 1.98 2.30 0.08 o -6 4 1 3.67 7.70 0.15 o -5 4 1 832.08 795.36 3.11 o -4 4 1 0.55 0.75 0.15 o -3 4 1 128.56 131.60 0.64 o -2 4 1 63.83 51.13 0.36 o -1 4 1 17.51 22.66 0.20 o 0 4 1 62.47 69.87 0.60 o 1 4 1 10.26 9.30 0.14 o 2 4 1 0.27 0.12 0.07 o 3 4 1 174.38 169.53 1.40 o 4 4 1 40.18 39.71 0.49 o 5 4 1 696.04 689.57 6.58 o 6 4 1 5.83 6.38 0.13 o 7 4 1 1.34 0.57 0.07 o 8 4 1 15.08 19.99 0.74 o -7 5 1 6.25 5.33 0.16 o -6 5 1 29.68 24.87 0.26 o -5 5 1 47.54 44.64 0.48 o -4 5 1 0.13 0.23 0.08 o -3 5 1 113.05 111.68 0.69 o -2 5 1 12.82 8.22 0.21 o -1 5 1 55.19 52.31 0.38 o 0 5 1 39.07 38.31 0.32 o 1 5 1 124.34 128.01 0.59 o 2 5 1 388.66 413.56 1.49 o 3 5 1 25.93 28.21 0.32 o 4 5 1 2.56 3.34 0.12 o 5 5 1 37.17 30.03 0.28 o 6 5 1 2.03 1.89 0.08 o 7 5 1 0.14 0.34 0.10 o -5 6 1 0.22 0.35 0.06 o -4 6 1 60.96 62.16 0.41 o -3 6 1 50.85 50.23 0.40 o -2 6 1 95.83 96.70 0.65 o -1 6 1 168.31 170.37 1.26 o 0 6 1 0.00 -0.09 0.09 o 1 6 1 0.30 0.43 0.11 o 2 6 1 415.35 405.81 2.96 o 3 6 1 35.82 29.15 0.27 o 4 6 1 9.70 12.30 0.15 o 5 6 1 49.45 57.64 0.48 o -10 0 2 22.87 23.60 0.33 o -8 0 2 64.87 65.41 0.89 o -6 0 2 23.16 18.85 0.52 o -4 0 2 628.21 696.48 6.69 o 0 0 2 618.04 675.52 5.55 o 2 0 2 1039.06 958.33 6.12 o 4 0 2 337.18 347.18 5.04 o 6 0 2 53.03 56.77 0.43 o 8 0 2 263.70 235.17 1.41 o -10 1 2 41.35 48.56 0.37 o -9 1 2 54.16 55.01 0.38 o -8 1 2 43.90 35.71 0.35 o -7 1 2 974.55 958.97 6.84 o -6 1 2 470.79 467.25 2.47 o -5 1 2 290.58 286.07 0.74 o -4 1 2 1571.63 1747.11 8.07 o -3 1 2 18.58 22.80 0.74 o -2 1 2 87.43 94.40 0.95 o 0 1 2 4581.92 4216.66 108.71 o 1 1 2 164.91 144.80 1.06 o 2 1 2 9.66 12.37 0.52 o 3 1 2 47.53 54.67 2.84 o 4 1 2 773.12 818.53 25.25 o 5 1 2 19.87 15.13 0.18 o 6 1 2 92.48 98.79 0.45 o 7 1 2 208.58 197.80 0.92 o 8 1 2 12.26 6.75 0.14 o 9 1 2 10.66 13.22 0.18 o -9 2 2 2.84 3.82 0.11 o -8 2 2 40.66 45.12 0.45 o -7 2 2 154.19 155.64 0.73 o -6 2 2 114.52 109.70 0.48 o -5 2 2 0.50 0.83 0.06 o -4 2 2 257.56 247.20 1.37 o -3 2 2 1665.86 1757.89 15.26 o -2 2 2 0.06 0.15 0.14 o -1 2 2 0.28 1.56 0.36 o 0 2 2 33.21 27.84 0.83 o 1 2 2 850.46 853.36 4.86 o 2 2 2 51.29 50.75 1.25 o 3 2 2 85.64 100.59 1.95 o 4 2 2 2.49 3.10 0.10 o 5 2 2 0.09 0.36 0.05 o 6 2 2 343.33 344.24 1.27 o 7 2 2 618.11 633.07 5.89 o 8 2 2 34.41 29.20 0.33 o 9 2 2 17.59 14.60 0.21 o -9 3 2 0.25 0.27 0.08 o -8 3 2 5.55 6.61 0.15 o -7 3 2 0.49 1.38 0.41 o -6 3 2 1.38 1.00 0.07 o -5 3 2 105.44 106.05 0.45 o -4 3 2 26.58 27.48 0.36 o -3 3 2 141.57 157.16 0.95 o -2 3 2 630.06 657.51 14.37 o -1 3 2 332.18 326.33 5.11 o 0 3 2 8.09 2.22 0.36 o 1 3 2 18.67 17.08 0.86 o 2 3 2 318.62 354.10 3.37 o 3 3 2 6.12 5.74 0.12 o 4 3 2 10.86 8.36 0.16 o 5 3 2 43.18 42.21 0.31 o 6 3 2 176.39 173.59 0.87 o 7 3 2 0.18 0.75 0.18 o 8 3 2 17.74 19.43 0.21 o -8 4 2 10.62 11.78 0.17 o -7 4 2 6.30 7.63 0.14 o -6 4 2 216.18 198.58 1.66 o -5 4 2 304.12 327.67 2.18 o -4 4 2 101.18 106.44 0.53 o -3 4 2 63.86 61.99 0.40 o -2 4 2 471.53 471.56 1.92 o -1 4 2 22.51 18.23 0.18 o 0 4 2 25.33 25.23 0.22 o 1 4 2 3.28 3.48 0.11 o 2 4 2 9.70 9.90 0.18 o 3 4 2 8.44 8.41 0.35 o 4 4 2 1.35 1.21 0.09 o 5 4 2 20.65 22.18 0.25 o 6 4 2 312.58 309.21 1.58 o 7 4 2 19.37 18.26 0.21 o 8 4 2 24.35 27.56 0.49 o -7 5 2 29.85 30.28 0.37 o -6 5 2 27.20 21.92 0.24 o -5 5 2 13.44 11.55 0.22 o -4 5 2 66.03 68.03 0.43 o -3 5 2 6.20 9.37 0.19 o -2 5 2 256.24 266.58 1.04 o -1 5 2 13.40 16.36 0.39 o 0 5 2 0.88 0.34 0.09 o 1 5 2 13.34 13.03 0.21 o 2 5 2 37.20 40.64 0.47 o 3 5 2 9.47 8.70 0.21 o 4 5 2 0.36 0.84 0.09 o 5 5 2 2.46 1.73 0.08 o 6 5 2 0.00 0.15 0.05 o -5 6 2 38.47 40.20 0.34 o -4 6 2 23.73 23.66 0.23 o -3 6 2 62.48 63.07 0.46 o -2 6 2 0.08 0.50 0.07 o -1 6 2 11.00 9.82 0.23 o 0 6 2 27.57 25.66 0.46 o 1 6 2 316.05 318.00 1.47 o 2 6 2 43.10 41.38 0.44 o 3 6 2 42.84 45.34 0.30 o 4 6 2 14.52 15.16 0.18 o 5 6 2 3.37 4.01 0.26 o -9 0 3 8.59 9.56 0.32 o -7 0 3 630.40 642.34 5.59 o -5 0 3 236.39 237.37 1.38 o -3 0 3 915.01 880.42 6.19 o -1 0 3 4362.80 3663.35 12.18 o 1 0 3 2729.08 2552.68 140.99 o 3 0 3 3765.05 3699.43 16.39 o 5 0 3 20.48 21.37 0.27 o 7 0 3 773.50 724.48 6.72 o 9 0 3 0.15 0.36 0.08 o -10 1 3 39.52 44.49 0.44 o -9 1 3 22.81 19.59 0.23 o -8 1 3 25.71 24.41 0.29 o -7 1 3 265.79 253.96 1.35 o -6 1 3 224.53 237.51 0.75 o -5 1 3 0.02 0.51 0.05 o -4 1 3 966.08 1015.71 12.16 o -3 1 3 178.68 181.01 1.62 o -2 1 3 50.04 52.56 0.73 o -1 1 3 570.50 571.32 4.19 o 0 1 3 3147.69 3079.42 7.93 o 1 1 3 1.67 1.32 0.13 o 2 1 3 5.08 4.61 0.34 o 3 1 3 329.77 298.67 5.25 o 4 1 3 120.83 124.79 2.30 o 5 1 3 6.04 7.25 0.21 o 6 1 3 170.11 146.36 1.24 o 7 1 3 150.50 144.84 0.74 o 8 1 3 159.79 144.87 0.61 o 9 1 3 0.04 0.19 0.05 o -9 2 3 51.58 60.40 0.34 o -8 2 3 1.33 0.66 0.09 o -7 2 3 0.07 0.15 0.06 o -6 2 3 163.26 146.60 0.53 o -5 2 3 243.55 253.56 0.59 o -4 2 3 16.52 15.04 0.17 o -3 2 3 1152.87 1318.77 16.80 o -2 2 3 26.05 28.41 0.61 o -1 2 3 94.00 91.99 1.48 o 0 2 3 51.05 50.93 0.78 o 1 2 3 1068.41 1072.30 20.95 o 2 2 3 74.20 74.98 1.69 o 3 2 3 85.34 71.80 1.68 o 4 2 3 130.19 129.60 0.75 o 5 2 3 103.15 95.54 0.43 o 6 2 3 366.59 355.57 1.11 o 7 2 3 6.84 8.52 0.24 o 8 2 3 6.75 5.02 0.13 o 9 2 3 0.08 0.02 0.05 o -9 3 3 2.31 0.13 0.05 o -8 3 3 2.43 2.47 0.10 o -7 3 3 17.03 13.02 0.19 o -6 3 3 76.84 65.43 0.46 o -5 3 3 199.40 177.70 0.63 o -4 3 3 264.36 257.15 0.65 o -3 3 3 193.40 210.78 0.68 o -2 3 3 221.21 220.02 1.43 o -1 3 3 256.92 239.59 3.23 o 0 3 3 3.52 7.55 0.59 o 1 3 3 216.50 245.17 3.26 o 2 3 3 1035.21 1071.84 10.89 o 3 3 3 348.89 360.96 1.77 o 4 3 3 377.51 351.29 1.27 o 5 3 3 280.35 272.36 2.04 o 6 3 3 48.05 46.32 0.36 o 7 3 3 34.26 31.64 0.27 o 8 3 3 45.71 52.78 0.44 o -8 4 3 22.26 24.04 0.24 o -7 4 3 4.21 4.72 0.12 o -6 4 3 24.78 24.55 0.27 o -5 4 3 232.07 222.55 1.04 o -4 4 3 7.38 5.82 0.15 o -3 4 3 62.07 64.59 0.41 o -2 4 3 6.41 8.43 0.19 o -1 4 3 48.36 49.17 0.46 o 0 4 3 111.73 117.19 0.87 o 1 4 3 0.85 1.01 0.05 o 2 4 3 0.24 0.26 0.07 o 3 4 3 74.60 79.00 0.76 o 4 4 3 78.26 75.08 0.57 o 5 4 3 136.83 132.19 0.68 o 6 4 3 30.22 29.77 0.33 o 7 4 3 2.93 2.67 0.10 o -7 5 3 4.62 4.26 0.14 o -6 5 3 60.90 63.83 0.46 o -5 5 3 1.25 0.51 0.11 o -4 5 3 0.50 0.25 0.07 o -3 5 3 5.56 6.45 0.16 o -2 5 3 556.76 563.17 2.62 o -1 5 3 479.99 486.06 1.19 o 0 5 3 12.36 12.16 0.21 o 1 5 3 238.92 219.18 0.85 o 2 5 3 18.93 13.01 0.28 o 3 5 3 14.28 12.38 0.28 o 4 5 3 18.87 19.37 0.24 o 5 5 3 30.65 35.47 0.27 o 6 5 3 23.54 25.59 0.24 o -5 6 3 67.08 82.04 0.60 o -4 6 3 31.38 34.43 0.26 o -3 6 3 21.09 18.85 0.20 o -2 6 3 107.41 104.29 0.69 o -1 6 3 9.99 11.30 0.18 o 0 6 3 0.23 0.23 0.08 o 1 6 3 251.36 266.02 1.11 o 2 6 3 331.29 352.56 1.28 o 3 6 3 11.54 13.58 0.18 o 4 6 3 16.74 19.38 0.20 o -10 0 4 111.26 142.78 1.13 o -8 0 4 213.42 211.76 3.16 o -6 0 4 70.67 74.64 0.77 o -4 0 4 5.62 5.60 0.58 o -2 0 4 224.63 195.44 2.03 o 2 0 4 198.72 172.08 2.57 o 4 0 4 923.08 1037.01 9.31 o 6 0 4 102.30 95.97 0.66 o 8 0 4 63.03 53.34 0.54 o -10 1 4 0.45 0.28 0.07 o -9 1 4 0.53 0.48 0.08 o -8 1 4 2.88 4.13 0.17 o -7 1 4 776.47 799.96 4.87 o -6 1 4 168.10 174.87 1.09 o -5 1 4 242.19 240.94 0.74 o -4 1 4 220.20 243.39 2.20 o -3 1 4 143.57 158.06 1.52 o -2 1 4 162.66 148.65 2.05 o -1 1 4 241.21 240.73 1.23 o 0 1 4 672.92 650.78 3.81 o 1 1 4 8.65 7.31 0.28 o 2 1 4 662.14 637.75 4.44 o 3 1 4 394.33 392.26 15.69 o 4 1 4 62.48 64.09 0.69 o 5 1 4 80.52 85.13 0.72 o 6 1 4 3.40 3.63 0.11 o 7 1 4 53.58 42.51 0.34 o 8 1 4 5.93 4.73 0.11 o 9 1 4 10.24 9.58 0.15 o -9 2 4 75.57 79.55 0.44 o -8 2 4 105.29 87.65 0.75 o -7 2 4 16.74 16.23 0.24 o -6 2 4 227.20 224.00 1.12 o -5 2 4 89.90 107.78 0.61 o -4 2 4 244.82 210.05 1.72 o -3 2 4 226.75 227.64 2.56 o -2 2 4 61.15 66.44 0.98 o -1 2 4 15.26 22.22 0.57 o 0 2 4 17.01 22.84 0.91 o 1 2 4 110.30 102.34 1.17 o 2 2 4 0.05 1.83 0.29 o 3 2 4 188.79 194.38 2.85 o 4 2 4 185.80 188.49 1.54 o 5 2 4 320.74 305.22 0.94 o 6 2 4 239.04 236.25 0.90 o 7 2 4 216.08 209.37 1.41 o 8 2 4 5.49 4.31 0.12 o 9 2 4 0.55 0.44 0.06 o -9 3 4 30.15 40.56 0.90 o -8 3 4 2.42 1.66 0.11 o -7 3 4 10.96 8.85 0.17 o -6 3 4 12.69 9.15 0.18 o -5 3 4 80.99 80.84 0.37 o -4 3 4 123.67 125.66 0.46 o -3 3 4 12.20 9.48 0.15 o -2 3 4 114.11 110.43 1.02 o -1 3 4 426.51 474.42 9.32 o 0 3 4 114.35 94.83 1.99 o 1 3 4 6.81 14.06 0.19 o 2 3 4 46.03 51.15 0.30 o 3 3 4 537.93 580.08 3.91 o 4 3 4 65.24 61.08 0.46 o 5 3 4 1060.16 1049.93 2.66 o 6 3 4 125.15 122.90 0.58 o 7 3 4 82.25 81.54 0.51 o 8 3 4 0.04 0.58 0.06 o -8 4 4 0.63 0.83 0.06 o -7 4 4 85.27 81.45 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