#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015887.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_2015887_Fobs loop_ _publ_author_name 'Ojala, William H.' 'Arola, Trina M.' 'Herrera, Nell' 'Balidemaj, Barjeta' 'Ojala, Charles R.' _publ_section_title ; Isomeric Schiff bases related by dual imino-group reversals ; _journal_coeditor_code FA3067 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o207 _journal_page_last o211 _journal_volume 63 _journal_year 2007 _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 90.185 _cell_angle_gamma 90.000 _cell_length_a 5.9580 _cell_length_b 12.2984 _cell_length_c 11.9168 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8397 _[local]_cod_data_source_file fa3067Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06185m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 232.41 _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 4962.00 4676.29 50.97 o 4 0 0 146.08 131.05 2.31 o 6 0 0 17.72 20.27 1.71 o 1 1 0 2946.79 2909.62 25.27 o 2 1 0 851.03 858.21 6.45 o 3 1 0 168.43 156.78 1.68 o 4 1 0 11.99 12.86 0.52 o 5 1 0 213.53 228.95 3.33 o 6 1 0 535.03 535.33 7.77 o 7 1 0 0.12 -0.47 0.93 o 0 2 0 2962.51 2871.56 43.40 o 1 2 0 2264.75 2162.71 17.47 o 2 2 0 476.47 454.73 3.61 o 3 2 0 865.48 932.00 7.15 o 4 2 0 82.40 68.69 1.20 o 5 2 0 312.44 296.17 4.75 o 6 2 0 157.98 147.43 3.18 o 7 2 0 0.12 0.34 0.92 o 1 3 0 38.19 43.26 0.54 o 2 3 0 716.43 759.53 6.26 o 3 3 0 775.86 831.83 7.06 o 4 3 0 0.21 0.62 0.27 o 5 3 0 67.22 70.19 2.14 o 6 3 0 107.63 109.11 2.97 o 0 4 0 226.81 211.78 2.46 o 1 4 0 262.20 272.21 2.61 o 2 4 0 304.01 295.85 2.54 o 3 4 0 29.34 27.89 0.62 o 4 4 0 0.42 2.02 0.66 o 5 4 0 22.87 20.26 0.73 o 6 4 0 13.19 12.09 0.83 o 1 5 0 11.93 15.25 0.34 o 2 5 0 145.88 137.66 1.34 o 3 5 0 32.01 40.98 0.94 o 4 5 0 0.01 0.87 0.37 o 5 5 0 11.31 12.61 0.69 o 6 5 0 69.34 69.71 2.04 o 0 6 0 247.11 278.71 3.32 o 1 6 0 408.69 453.47 3.54 o 2 6 0 16.64 12.67 0.34 o 3 6 0 225.30 214.16 2.92 o 4 6 0 19.33 20.48 0.76 o 5 6 0 42.94 41.08 1.16 o 6 6 0 5.91 6.52 0.84 o 1 7 0 173.26 200.90 2.25 o 2 7 0 34.22 29.70 0.56 o 3 7 0 50.26 47.22 0.99 o 4 7 0 50.52 49.81 1.12 o 5 7 0 4.02 5.08 0.60 o 6 7 0 7.35 9.42 1.53 o 0 8 0 65.46 101.05 1.71 o 1 8 0 213.42 204.45 1.98 o 2 8 0 0.18 1.48 0.27 o 3 8 0 121.19 112.63 1.77 o 4 8 0 47.23 43.68 1.23 o 5 8 0 13.19 16.05 0.80 o 1 9 0 59.31 57.73 0.95 o 2 9 0 12.93 11.01 0.53 o 3 9 0 41.34 36.11 1.06 o 4 9 0 382.96 391.98 4.83 o 5 9 0 0.60 3.06 1.22 o 0 10 0 180.37 155.07 2.96 o 1 10 0 108.52 94.65 1.52 o 2 10 0 783.57 804.49 10.46 o 3 10 0 246.72 233.02 3.29 o 4 10 0 67.36 69.68 1.63 o 5 10 0 0.89 0.69 1.19 o 1 11 0 95.24 94.67 1.77 o 2 11 0 6.01 7.13 0.52 o 3 11 0 10.36 15.48 0.90 o 4 11 0 27.86 32.40 1.11 o 0 12 0 35.40 36.30 1.70 o 1 12 0 462.24 400.82 5.50 o 2 12 0 23.74 29.97 1.14 o 3 12 0 25.30 20.77 1.45 o 4 12 0 55.07 64.85 2.51 o 1 13 0 0.03 0.65 0.56 o 2 13 0 2.38 4.82 0.72 o 3 13 0 0.08 1.16 0.82 o 0 14 0 1.29 6.55 1.12 o 1 14 0 65.49 68.38 2.21 o 2 14 0 7.53 16.70 1.49 o -7 0 1 18.96 20.22 1.86 o -5 0 1 136.44 138.52 3.28 o -3 0 1 71.88 50.55 1.08 o -1 0 1 53.66 50.01 1.37 o 1 0 1 5.24 4.51 0.23 o 3 0 1 168.09 165.05 2.53 o 5 0 1 76.39 71.57 2.33 o 7 0 1 60.85 69.96 3.72 o -7 1 1 6.55 8.34 2.96 o -6 1 1 3.47 4.07 0.71 o -5 1 1 3.39 2.09 0.51 o -4 1 1 83.09 104.52 1.55 o -3 1 1 11.23 10.63 0.29 o -2 1 1 0.01 0.31 0.17 o -1 1 1 55.82 58.27 0.59 o 0 1 1 15.43 18.02 0.29 o 1 1 1 2961.72 2845.18 22.11 o 2 1 1 16.40 19.49 0.41 o 3 1 1 190.32 182.52 1.93 o 4 1 1 152.61 177.63 2.03 o 5 1 1 1.63 3.29 0.47 o 6 1 1 224.36 236.41 4.32 o 7 1 1 12.70 12.39 1.00 o -7 2 1 8.29 9.23 0.95 o -6 2 1 0.17 1.48 0.61 o -5 2 1 325.62 330.09 6.36 o -4 2 1 15.61 13.31 0.44 o -3 2 1 128.81 145.14 1.66 o -2 2 1 37.27 46.17 0.68 o -1 2 1 24.41 35.19 0.48 o 0 2 1 1052.46 1033.62 7.17 o 1 2 1 759.11 783.57 5.47 o 2 2 1 18.77 14.83 0.33 o 3 2 1 549.99 567.14 4.57 o 4 2 1 79.87 90.06 1.46 o 5 2 1 43.12 42.34 1.15 o 6 2 1 67.71 66.18 1.96 o 7 2 1 1.90 2.41 1.11 o -6 3 1 30.58 34.81 1.39 o -5 3 1 17.59 15.58 1.11 o -4 3 1 43.18 43.24 0.99 o -3 3 1 49.58 55.03 0.87 o -2 3 1 335.45 352.20 3.19 o -1 3 1 10.35 10.70 0.23 o 0 3 1 586.11 557.30 3.99 o 1 3 1 229.71 208.33 1.69 o 2 3 1 18.00 19.07 0.37 o 3 3 1 215.91 230.96 2.17 o 4 3 1 194.02 207.13 2.38 o 5 3 1 79.10 75.07 2.06 o 6 3 1 13.61 17.29 0.98 o -6 4 1 21.11 20.07 1.08 o -5 4 1 0.00 0.01 0.41 o -4 4 1 217.73 212.40 2.76 o -3 4 1 187.82 206.58 2.23 o -2 4 1 912.41 955.04 7.89 o -1 4 1 5.53 3.52 0.20 o 0 4 1 0.20 1.65 0.16 o 1 4 1 897.48 887.15 7.76 o 2 4 1 30.60 26.08 0.45 o 3 4 1 374.24 390.66 3.36 o 4 4 1 1.51 1.59 0.33 o 5 4 1 69.99 74.54 1.79 o 6 4 1 95.07 96.49 2.46 o -6 5 1 50.25 38.18 2.13 o -5 5 1 15.37 15.09 0.71 o -4 5 1 51.45 50.33 1.41 o -3 5 1 97.49 90.95 1.50 o -2 5 1 8.37 14.46 0.33 o -1 5 1 18.16 18.92 0.37 o 0 5 1 325.03 355.13 2.79 o 1 5 1 195.19 198.12 1.74 o 2 5 1 219.90 228.56 2.00 o 3 5 1 14.40 21.94 0.58 o 4 5 1 5.48 8.13 0.47 o 5 5 1 11.09 12.14 0.72 o 6 5 1 58.26 67.90 2.06 o -6 6 1 33.16 29.38 1.25 o -5 6 1 0.34 1.25 0.68 o -4 6 1 0.13 0.81 0.44 o -3 6 1 55.01 55.95 1.15 o -2 6 1 460.44 446.59 3.54 o -1 6 1 9.06 6.24 0.30 o 0 6 1 2039.21 2179.72 14.97 o 1 6 1 782.61 883.02 6.41 o 2 6 1 13.58 14.18 0.36 o 3 6 1 2.82 1.85 0.31 o 4 6 1 153.86 147.73 2.06 o 5 6 1 4.06 5.43 0.56 o 6 6 1 0.02 0.71 0.88 o -6 7 1 1.10 2.07 0.81 o -5 7 1 250.32 235.47 3.42 o -4 7 1 228.21 235.06 3.16 o -3 7 1 72.86 80.08 1.36 o -2 7 1 17.84 14.55 0.47 o -1 7 1 12.32 10.28 0.32 o 0 7 1 141.99 133.96 1.40 o 1 7 1 20.83 27.16 0.53 o 2 7 1 90.48 91.09 1.12 o 3 7 1 327.58 323.78 3.42 o 4 7 1 2.53 3.88 0.50 o 5 7 1 15.04 15.13 0.84 o 6 7 1 17.24 17.13 0.93 o -5 8 1 18.32 20.52 1.38 o -4 8 1 0.05 0.64 0.63 o -3 8 1 1415.06 1426.41 17.35 o -2 8 1 71.64 70.71 1.25 o -1 8 1 2.44 0.75 0.40 o 0 8 1 258.38 264.26 2.40 o 1 8 1 6.62 5.21 0.37 o 2 8 1 495.29 484.83 4.28 o 3 8 1 0.67 1.11 0.38 o 4 8 1 358.18 348.36 4.69 o 5 8 1 80.29 85.70 2.16 o -5 9 1 4.19 6.53 0.71 o -4 9 1 9.65 9.65 0.67 o -3 9 1 23.21 24.89 0.79 o -2 9 1 641.03 661.95 6.19 o -1 9 1 189.60 201.79 2.80 o 0 9 1 21.91 13.52 0.43 o 1 9 1 94.26 107.13 1.46 o 2 9 1 155.94 146.22 2.63 o 3 9 1 640.47 620.31 7.02 o 4 9 1 62.27 64.58 1.55 o 5 9 1 19.80 26.04 1.39 o -5 10 1 3.02 6.16 0.87 o -4 10 1 62.48 63.39 1.56 o -3 10 1 0.28 0.93 0.44 o -2 10 1 103.23 110.29 1.92 o -1 10 1 46.82 56.90 1.33 o 0 10 1 3.88 6.03 0.35 o 1 10 1 4.75 4.73 0.36 o 2 10 1 692.49 648.45 6.83 o 3 10 1 54.73 55.10 1.33 o 4 10 1 0.06 0.44 0.62 o 5 10 1 14.38 13.92 0.89 o -4 11 1 2.61 4.08 0.64 o -3 11 1 19.56 19.17 0.91 o -2 11 1 3.67 1.95 0.51 o -1 11 1 54.09 56.39 1.31 o 0 11 1 75.03 67.66 1.44 o 1 11 1 54.59 50.83 1.10 o 2 11 1 56.30 60.70 1.40 o 3 11 1 115.60 111.75 2.09 o 4 11 1 16.91 15.26 1.35 o -4 12 1 64.16 73.96 2.01 o -3 12 1 4.73 3.66 0.68 o -2 12 1 8.08 9.63 0.76 o -1 12 1 3.09 0.91 0.56 o 0 12 1 4.89 6.83 0.55 o 1 12 1 21.51 15.02 0.87 o 2 12 1 10.43 9.83 0.81 o 3 12 1 9.58 10.94 0.73 o 4 12 1 1.91 2.40 0.79 o -3 13 1 5.99 13.43 1.38 o -2 13 1 2.93 6.94 0.75 o -1 13 1 11.87 8.60 0.66 o 0 13 1 4.13 4.89 0.80 o 1 13 1 1.36 4.07 0.63 o 2 13 1 125.95 117.20 2.55 o 3 13 1 2.40 4.92 0.87 o -2 14 1 0.02 0.96 0.76 o -1 14 1 7.27 8.33 0.77 o 0 14 1 2.95 1.48 1.14 o 1 14 1 25.35 19.73 1.19 o 2 14 1 0.01 0.22 0.80 o -6 0 2 190.66 192.75 6.66 o -4 0 2 161.27 140.98 3.07 o -2 0 2 81.91 87.92 1.46 o 0 0 2 3.14 2.58 0.16 o 2 0 2 84.81 84.02 1.47 o 4 0 2 1.22 3.70 0.40 o 6 0 2 97.60 98.55 3.04 o -7 1 2 27.15 31.66 2.84 o -6 1 2 23.09 23.58 2.33 o -5 1 2 770.20 806.01 15.00 o -4 1 2 0.00 0.37 0.34 o -3 1 2 572.67 649.95 4.82 o -2 1 2 167.48 163.67 1.51 o -1 1 2 520.86 529.91 4.04 o 0 1 2 4678.69 4588.97 33.27 o 1 1 2 20.52 14.66 0.30 o 2 1 2 8.77 10.57 0.32 o 3 1 2 46.96 55.11 0.88 o 4 1 2 12.00 10.19 0.41 o 5 1 2 21.25 22.37 1.22 o 6 1 2 0.12 0.45 0.74 o 7 1 2 3.15 3.02 2.47 o -6 2 2 0.13 0.75 0.71 o -5 2 2 132.37 126.20 2.31 o -4 2 2 71.17 60.09 1.18 o -3 2 2 237.01 281.40 2.77 o -2 2 2 967.33 997.83 11.11 o -1 2 2 40.94 27.17 0.64 o 0 2 2 729.82 777.51 5.93 o 1 2 2 2547.56 2451.97 15.67 o 2 2 2 11.15 18.26 0.38 o 3 2 2 1.67 2.96 0.28 o 4 2 2 66.14 78.91 1.39 o 5 2 2 7.59 6.22 0.43 o 6 2 2 158.64 174.30 3.55 o -6 3 2 105.56 106.91 3.33 o -5 3 2 34.73 41.22 1.24 o -4 3 2 133.18 127.02 2.40 o -3 3 2 628.09 690.86 5.99 o -2 3 2 676.90 714.12 6.65 o -1 3 2 40.52 41.71 0.62 o 0 3 2 54.77 44.34 0.52 o 1 3 2 721.70 665.97 5.07 o 2 3 2 0.69 1.27 0.22 o 3 3 2 302.87 294.45 2.67 o 4 3 2 51.58 51.45 1.07 o 5 3 2 51.50 49.32 1.13 o 6 3 2 4.22 5.05 0.74 o -6 4 2 11.55 13.21 0.94 o -5 4 2 100.77 87.77 1.69 o -4 4 2 72.39 72.54 1.41 o -3 4 2 1.82 3.32 0.38 o -2 4 2 1026.82 1102.53 9.78 o -1 4 2 14.11 13.43 0.30 o 0 4 2 589.26 571.74 4.18 o 1 4 2 116.02 116.49 1.12 o 2 4 2 27.95 26.23 0.46 o 3 4 2 588.77 558.20 5.49 o 4 4 2 203.77 207.81 2.43 o 5 4 2 136.56 135.75 2.44 o 6 4 2 2.16 3.20 0.81 o -6 5 2 41.83 46.59 1.56 o -5 5 2 57.46 58.18 1.40 o -4 5 2 71.90 71.52 1.44 o -3 5 2 31.77 31.90 0.86 o -2 5 2 96.73 116.42 1.41 o -1 5 2 457.14 478.12 3.89 o 0 5 2 211.55 218.77 1.88 o 1 5 2 230.21 253.58 2.13 o 2 5 2 0.90 2.67 0.20 o 3 5 2 5.79 5.58 0.27 o 4 5 2 81.93 86.90 1.53 o 5 5 2 48.76 50.87 1.36 o 6 5 2 1.34 1.95 0.93 o -6 6 2 0.08 0.46 0.80 o -5 6 2 5.20 6.27 0.63 o -4 6 2 30.61 29.40 0.92 o -3 6 2 163.46 153.97 2.19 o -2 6 2 5.02 3.29 0.25 o -1 6 2 76.83 71.73 0.88 o 0 6 2 652.95 748.27 5.51 o 1 6 2 1421.23 1584.47 11.08 o 2 6 2 4.08 6.91 0.27 o 3 6 2 360.79 358.12 3.33 o 4 6 2 85.36 80.47 1.39 o 5 6 2 0.05 1.10 0.74 o 6 6 2 0.25 1.29 0.69 o -6 7 2 0.00 1.08 0.78 o -5 7 2 30.84 28.63 1.00 o -4 7 2 95.04 97.74 1.81 o -3 7 2 0.29 0.43 0.33 o -2 7 2 131.95 117.99 1.46 o -1 7 2 139.34 149.00 1.53 o 0 7 2 51.32 67.36 0.88 o 1 7 2 180.52 173.97 1.71 o 2 7 2 46.49 42.46 0.79 o 3 7 2 6.69 7.74 0.45 o 4 7 2 17.29 19.29 1.07 o 5 7 2 121.40 129.33 2.63 o 6 7 2 86.01 83.37 2.13 o -5 8 2 49.58 40.05 1.30 o -4 8 2 85.04 73.28 1.45 o -3 8 2 522.52 474.37 4.97 o -2 8 2 7.35 9.03 0.47 o -1 8 2 767.77 749.64 6.05 o 0 8 2 14.66 11.60 0.51 o 1 8 2 116.56 108.86 1.51 o 2 8 2 0.17 0.40 0.26 o 3 8 2 44.24 45.05 1.10 o 4 8 2 795.60 825.69 9.59 o 5 8 2 0.64 0.88 1.11 o -5 9 2 81.80 86.63 1.93 o -4 9 2 88.80 94.14 1.71 o -3 9 2 169.31 174.34 2.39 o -2 9 2 1226.41 1162.15 10.08 o -1 9 2 146.95 142.63 1.94 o 0 9 2 190.47 194.78 2.19 o 1 9 2 22.87 20.34 0.79 o 2 9 2 178.67 188.62 2.18 o 3 9 2 362.29 375.32 5.09 o 4 9 2 10.07 11.06 0.75 o 5 9 2 0.13 1.10 0.69 o -5 10 2 55.80 57.13 1.57 o -4 10 2 63.20 66.04 1.58 o -3 10 2 0.09 0.47 0.50 o -2 10 2 46.81 43.85 1.16 o -1 10 2 666.58 644.57 6.10 o 0 10 2 1.33 1.51 0.51 o 1 10 2 6.73 5.12 0.35 o 2 10 2 38.01 45.94 1.16 o 3 10 2 91.99 95.73 2.10 o 4 10 2 7.55 7.49 0.69 o 5 10 2 33.08 31.03 1.28 o -4 11 2 17.14 21.78 1.01 o -3 11 2 9.01 7.90 0.65 o -2 11 2 167.31 151.71 2.86 o -1 11 2 63.79 70.63 1.48 o 0 11 2 9.70 11.08 0.57 o 1 11 2 77.28 70.15 1.25 o 2 11 2 78.48 77.88 1.63 o 3 11 2 3.36 3.06 0.61 o 4 11 2 12.39 13.89 1.06 o -3 12 2 2.62 5.72 0.83 o -2 12 2 15.22 14.39 0.83 o -1 12 2 0.60 1.72 0.59 o 0 12 2 50.34 39.48 1.12 o 1 12 2 19.71 21.46 0.75 o 2 12 2 1.14 5.14 0.65 o 3 12 2 14.03 18.06 0.91 o -3 13 2 3.70 6.63 0.80 o -2 13 2 2.47 4.38 0.80 o -1 13 2 215.52 203.08 3.59 o 0 13 2 0.01 1.53 0.77 o 1 13 2 0.45 0.43 0.71 o 2 13 2 21.07 18.70 2.69 o 3 13 2 8.67 12.21 1.04 o -1 14 2 0.36 -0.27 0.76 o 0 14 2 56.96 52.41 1.59 o 1 14 2 3.69 2.42 1.07 o -5 0 3 14.00 14.93 1.37 o -3 0 3 499.99 452.37 5.69 o -1 0 3 4740.00 4359.77 41.31 o 1 0 3 54013.07 46862.35 605.87 o 3 0 3 1502.69 1436.11 16.49 o 5 0 3 14.37 13.33 1.20 o -6 1 3 4.86 5.44 0.74 o -5 1 3 937.29 915.41 11.61 o -4 1 3 172.33 188.31 2.34 o -3 1 3 13.39 8.10 0.27 o -2 1 3 117.00 125.75 1.35 o -1 1 3 486.67 492.17 3.83 o 0 1 3 4728.64 4660.37 37.45 o 1 1 3 26.89 23.76 0.43 o 2 1 3 244.86 262.73 2.99 o 3 1 3 336.59 333.48 3.22 o 4 1 3 68.09 62.15 1.08 o 5 1 3 5.89 8.47 0.78 o 6 1 3 147.78 158.30 2.90 o -6 2 3 5.55 5.55 0.88 o -5 2 3 235.15 216.12 3.82 o -4 2 3 380.60 346.81 3.90 o -3 2 3 131.41 106.81 1.19 o -2 2 3 1314.73 1404.80 13.50 o -1 2 3 486.89 463.51 3.65 o 0 2 3 2856.05 2725.58 19.67 o 1 2 3 1215.08 1236.08 9.16 o 2 2 3 256.97 255.18 2.30 o 3 2 3 113.60 114.07 1.46 o 4 2 3 244.21 252.26 2.74 o 5 2 3 20.06 17.50 0.68 o 6 2 3 155.94 152.34 4.61 o -6 3 3 65.04 53.70 2.91 o -5 3 3 163.94 164.10 2.81 o -4 3 3 90.63 100.22 1.53 o -3 3 3 1.96 4.60 0.37 o -2 3 3 1688.09 1776.20 14.16 o -1 3 3 511.45 530.67 5.12 o 0 3 3 185.01 192.62 1.72 o 1 3 3 84.31 88.26 0.89 o 2 3 3 0.00 0.22 0.15 o 3 3 3 261.49 261.59 2.68 o 4 3 3 160.41 161.46 2.27 o 5 3 3 0.73 1.76 0.39 o 6 3 3 22.31 19.27 1.00 o -6 4 3 6.87 7.95 0.80 o -5 4 3 33.72 26.27 0.81 o -4 4 3 7.00 6.18 0.45 o -3 4 3 61.34 78.05 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