#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015888.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_2015888_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 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.068 _cell_angle_gamma 90.000 _cell_length_a 7.1825 _cell_length_b 7.2077 _cell_length_c 17.3048 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file fa3067IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06258m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.95 _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+1/2' '-x, -y, -z' 'x, -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 1 0 0 15.19 15.08 0.34 o 2 0 0 1140.75 1053.44 14.30 o 3 0 0 65.17 68.28 1.31 o 4 0 0 587.29 681.05 9.65 o 5 0 0 50.91 47.63 1.31 o 6 0 0 18.19 20.96 1.30 o 7 0 0 31.72 32.76 1.40 o 8 0 0 2.69 0.97 1.43 o 1 1 0 56.72 56.83 0.71 o 2 1 0 1839.09 1689.59 16.09 o 3 1 0 1924.30 1923.11 24.27 o 4 1 0 32.78 32.60 0.63 o 5 1 0 5.62 7.23 0.41 o 6 1 0 11.09 10.58 0.54 o 7 1 0 146.68 145.22 2.67 o 8 1 0 0.86 0.30 0.69 o 0 2 0 1988.75 1760.72 25.79 o 1 2 0 344.45 314.70 3.40 o 2 2 0 20.91 21.23 0.42 o 3 2 0 260.93 271.59 2.88 o 4 2 0 11.65 17.09 0.46 o 5 2 0 280.06 267.50 3.30 o 6 2 0 4.16 5.91 0.58 o 7 2 0 0.33 0.37 0.57 o 8 2 0 1.09 0.48 0.75 o 1 3 0 46.82 45.75 0.65 o 2 3 0 276.74 291.08 3.63 o 3 3 0 46.57 46.53 0.80 o 4 3 0 2.12 1.88 0.43 o 5 3 0 346.64 338.35 4.47 o 6 3 0 41.96 46.10 1.17 o 7 3 0 2.84 3.22 0.69 o 8 3 0 59.63 57.26 1.90 o 0 4 0 24.66 35.86 0.88 o 1 4 0 746.16 818.00 8.06 o 2 4 0 569.57 582.09 6.93 o 3 4 0 81.89 66.53 1.27 o 4 4 0 22.73 21.71 0.73 o 5 4 0 37.36 38.26 1.04 o 6 4 0 126.44 124.05 2.22 o 7 4 0 32.59 34.57 1.31 o 1 5 0 49.32 49.39 1.39 o 2 5 0 14.90 13.57 0.58 o 3 5 0 40.48 43.18 1.06 o 4 5 0 18.73 17.51 0.72 o 5 5 0 8.45 8.62 0.70 o 6 5 0 0.99 0.17 0.61 o 0 6 0 12.21 9.10 1.02 o 1 6 0 15.99 14.73 1.02 o 2 6 0 111.51 115.66 1.99 o 3 6 0 134.42 134.41 2.40 o 4 6 0 43.06 41.30 1.37 o 5 6 0 0.08 -0.26 0.53 o 6 6 0 20.73 19.06 1.05 o 1 7 0 181.36 168.69 3.38 o 2 7 0 0.15 -0.43 0.49 o 3 7 0 16.54 14.29 0.78 o 4 7 0 45.93 45.09 1.29 o 0 8 0 118.88 126.90 4.19 o 1 8 0 31.37 32.08 1.91 o 2 8 0 17.38 15.22 1.00 o 3 8 0 0.14 0.32 0.75 o -8 1 1 0.00 -0.26 0.72 o -7 1 1 54.45 55.91 1.33 o -6 1 1 1.35 0.70 0.37 o -5 1 1 55.49 56.24 0.99 o -4 1 1 70.41 73.99 1.07 o -3 1 1 66.91 69.57 0.94 o -2 1 1 5.57 4.80 0.19 o -1 1 1 648.05 611.62 6.33 o 0 1 1 649.96 648.24 6.22 o 1 1 1 5280.77 4849.45 68.86 o 2 1 1 114.53 108.88 1.31 o 3 1 1 366.67 377.97 3.87 o 4 1 1 13.82 13.18 0.40 o 5 1 1 189.54 200.65 2.39 o 6 1 1 171.61 178.50 2.30 o 7 1 1 0.04 -0.45 0.48 o 8 1 1 0.04 -0.06 0.66 o -8 2 1 4.50 5.29 0.88 o -7 2 1 187.09 182.30 3.20 o -6 2 1 419.26 420.62 5.43 o -5 2 1 13.08 16.32 0.58 o -4 2 1 338.88 347.10 3.70 o -3 2 1 189.48 186.52 2.08 o -2 2 1 123.08 111.02 1.27 o -1 2 1 548.31 540.60 5.68 o 0 2 1 1180.50 1110.54 10.62 o 1 2 1 14.62 15.61 0.34 o 2 2 1 149.53 142.74 1.73 o 3 2 1 423.43 472.89 4.79 o 4 2 1 218.60 239.06 2.67 o 5 2 1 613.71 596.86 6.63 o 6 2 1 19.23 24.56 0.83 o 7 2 1 1.00 -0.21 0.57 o 8 2 1 6.38 6.54 0.93 o -8 3 1 3.05 0.87 1.10 o -7 3 1 12.12 12.15 0.99 o -6 3 1 20.22 18.41 0.77 o -5 3 1 98.21 103.87 1.82 o -4 3 1 2.88 4.11 0.43 o -3 3 1 2.79 3.98 0.36 o -2 3 1 121.57 136.43 2.10 o -1 3 1 219.63 198.66 2.13 o 0 3 1 457.67 478.84 4.51 o 1 3 1 53.76 48.79 0.70 o 2 3 1 1210.09 1271.99 13.18 o 3 3 1 12.07 7.74 0.33 o 4 3 1 28.80 30.14 0.93 o 5 3 1 0.04 0.24 0.48 o 6 3 1 109.84 107.93 2.19 o 7 3 1 6.75 6.38 0.75 o -7 4 1 2.43 2.08 0.70 o -6 4 1 34.29 32.15 1.06 o -5 4 1 0.21 -0.09 0.46 o -4 4 1 211.88 205.38 2.97 o -3 4 1 151.24 148.16 2.23 o -2 4 1 315.30 329.19 4.16 o -1 4 1 2.98 5.74 0.27 o 0 4 1 42.51 44.88 0.99 o 1 4 1 691.77 721.48 7.35 o 2 4 1 115.16 106.09 1.78 o 3 4 1 119.23 110.36 1.79 o 4 4 1 92.06 94.13 1.68 o 5 4 1 29.16 30.34 1.08 o 6 4 1 0.46 0.40 0.54 o 7 4 1 0.41 -0.42 0.60 o -6 5 1 99.21 101.95 2.04 o -5 5 1 74.62 73.46 1.59 o -4 5 1 43.69 40.71 1.08 o -3 5 1 26.65 25.69 0.80 o -2 5 1 0.12 -0.23 0.30 o -1 5 1 56.02 53.85 1.10 o 0 5 1 6.90 5.69 0.34 o 1 5 1 4.47 6.43 0.45 o 2 5 1 68.98 63.42 1.26 o 3 5 1 111.20 113.93 1.93 o 4 5 1 409.01 385.58 6.16 o 5 5 1 47.75 49.29 1.27 o 6 5 1 0.85 0.83 0.61 o -6 6 1 82.40 85.99 1.94 o -5 6 1 7.42 9.16 0.89 o -4 6 1 5.06 4.54 0.61 o -3 6 1 151.70 153.93 2.51 o -2 6 1 181.58 188.83 3.67 o -1 6 1 0.38 0.10 0.36 o 0 6 1 130.61 126.48 3.42 o 1 6 1 1.67 0.88 0.38 o 2 6 1 119.87 114.74 1.97 o 3 6 1 30.96 30.71 0.95 o 4 6 1 92.23 86.45 1.77 o 5 6 1 20.58 19.92 1.12 o 6 6 1 2.49 2.95 0.79 o -4 7 1 17.25 16.52 0.83 o -3 7 1 18.49 19.79 0.85 o -2 7 1 0.68 -0.47 0.47 o -1 7 1 0.98 0.27 0.55 o 0 7 1 191.02 192.50 3.72 o 1 7 1 79.52 83.33 2.12 o 2 7 1 8.30 11.40 0.81 o 3 7 1 0.14 -0.48 0.48 o 4 7 1 2.31 0.01 0.55 o -3 8 1 10.82 8.96 1.06 o -2 8 1 1.45 2.57 0.78 o -1 8 1 89.26 98.60 2.52 o 0 8 1 231.95 243.88 5.78 o 1 8 1 15.55 14.30 0.95 o 2 8 1 0.65 0.03 0.69 o 3 8 1 0.29 0.09 0.83 o -8 0 2 1.26 0.54 1.42 o -7 0 2 50.87 52.24 1.79 o -6 0 2 11.44 13.13 0.75 o -5 0 2 34.45 32.63 1.60 o -4 0 2 153.43 161.33 2.73 o -3 0 2 300.95 310.74 4.59 o -2 0 2 40.95 47.29 0.92 o -1 0 2 6561.36 5768.50 77.43 o 0 0 2 17.05 14.02 0.29 o 1 0 2 289.53 275.73 3.89 o 2 0 2 1016.21 1024.53 15.99 o 3 0 2 263.16 217.58 3.34 o 4 0 2 819.52 787.49 11.06 o 5 0 2 194.01 197.81 3.34 o 6 0 2 71.91 73.19 2.07 o 7 0 2 81.90 87.60 2.46 o 8 0 2 3.66 2.83 1.10 o -8 1 2 88.80 96.52 3.40 o -7 1 2 30.58 34.79 1.05 o -6 1 2 14.74 16.27 0.59 o -5 1 2 48.61 53.01 0.94 o -4 1 2 770.96 854.06 8.45 o -3 1 2 285.79 306.32 3.20 o -2 1 2 552.29 541.91 5.33 o -1 1 2 41.09 37.36 0.49 o 0 1 2 758.06 798.83 7.65 o 1 1 2 5743.84 5193.10 61.41 o 2 1 2 256.42 241.41 2.50 o 3 1 2 38.95 49.87 0.74 o 4 1 2 53.09 54.29 0.87 o 5 1 2 0.35 -0.05 0.27 o 6 1 2 1261.40 1279.48 13.58 o 7 1 2 33.29 34.56 1.16 o 8 1 2 7.18 7.20 1.06 o -8 2 2 11.52 15.56 1.87 o -7 2 2 15.23 12.76 0.75 o -6 2 2 362.59 365.75 4.83 o -5 2 2 285.18 282.10 3.45 o -4 2 2 45.79 49.50 0.82 o -3 2 2 221.66 222.41 2.43 o -2 2 2 19.28 19.09 0.88 o -1 2 2 17.10 15.30 0.29 o 0 2 2 2367.88 2336.07 22.14 o 1 2 2 667.49 672.30 6.54 o 2 2 2 19.94 19.62 0.45 o 3 2 2 448.88 490.29 6.54 o 4 2 2 501.18 520.34 5.33 o 5 2 2 266.63 279.74 3.42 o 6 2 2 130.82 125.11 2.36 o 7 2 2 15.83 17.34 1.06 o 8 2 2 1.29 2.32 0.81 o -7 3 2 20.87 22.83 1.03 o -6 3 2 42.11 44.53 1.16 o -5 3 2 173.88 165.60 3.39 o -4 3 2 7.45 8.93 0.51 o -3 3 2 63.44 70.56 1.26 o -2 3 2 14.23 14.91 0.39 o -1 3 2 26.51 26.00 0.45 o 0 3 2 77.62 65.25 0.87 o 1 3 2 4.50 2.95 0.23 o 2 3 2 28.70 33.54 0.64 o 3 3 2 5.59 6.11 0.33 o 4 3 2 53.90 53.27 1.67 o 5 3 2 0.36 0.37 0.40 o 6 3 2 3.54 3.80 0.63 o 7 3 2 66.66 66.37 1.96 o -7 4 2 7.73 10.60 0.94 o -6 4 2 24.75 22.94 1.05 o -5 4 2 28.56 28.09 0.90 o -4 4 2 114.85 113.84 1.93 o -3 4 2 14.91 16.20 0.60 o -2 4 2 468.20 462.43 5.13 o -1 4 2 113.94 117.67 1.53 o 0 4 2 46.97 58.31 0.86 o 1 4 2 22.21 21.94 0.48 o 2 4 2 12.92 8.69 0.36 o 3 4 2 103.63 105.12 1.74 o 4 4 2 15.96 14.10 0.61 o 5 4 2 5.73 4.78 0.53 o 6 4 2 1.29 2.68 0.62 o 7 4 2 31.32 38.47 1.56 o -6 5 2 0.61 -0.38 0.53 o -5 5 2 635.31 625.89 7.84 o -4 5 2 0.61 0.53 0.41 o -3 5 2 18.68 18.68 0.70 o -2 5 2 132.60 151.88 2.31 o -1 5 2 270.35 275.61 3.63 o 0 5 2 63.47 55.26 0.90 o 1 5 2 5.89 5.49 0.45 o 2 5 2 420.63 423.84 5.32 o 3 5 2 11.45 9.87 0.54 o 4 5 2 80.63 84.28 1.64 o 5 5 2 92.14 82.79 1.71 o 6 5 2 1.83 0.93 0.63 o -6 6 2 0.02 0.62 0.61 o -5 6 2 167.15 180.99 3.00 o -4 6 2 32.48 32.23 1.03 o -3 6 2 165.92 165.47 2.64 o -2 6 2 133.94 134.88 2.34 o -1 6 2 34.14 31.53 1.23 o 0 6 2 9.92 9.36 0.66 o 1 6 2 12.63 11.43 0.91 o 2 6 2 399.00 400.64 5.48 o 3 6 2 4.90 5.59 0.59 o 4 6 2 25.54 29.76 0.99 o 5 6 2 109.98 108.64 3.14 o 6 6 2 48.30 48.80 1.85 o -4 7 2 1.05 0.82 0.60 o -3 7 2 20.33 23.33 0.92 o -2 7 2 219.33 219.73 3.32 o -1 7 2 97.23 90.62 2.24 o 0 7 2 135.44 126.96 2.79 o 1 7 2 27.39 26.47 1.62 o 2 7 2 22.39 22.20 0.95 o 3 7 2 9.49 10.37 1.01 o 4 7 2 3.40 3.52 0.66 o -3 8 2 0.68 0.18 1.06 o -2 8 2 1.05 0.29 0.69 o -1 8 2 4.06 4.76 0.98 o 0 8 2 61.06 66.27 2.24 o 1 8 2 47.59 47.29 1.67 o 2 8 2 13.17 13.26 1.05 o -8 1 3 10.52 16.06 1.14 o -7 1 3 134.30 129.97 2.48 o -6 1 3 34.53 31.29 0.77 o -5 1 3 69.13 73.41 1.16 o -4 1 3 420.76 479.23 4.94 o -3 1 3 89.00 96.23 1.22 o -2 1 3 44.09 46.14 0.65 o -1 1 3 652.05 624.82 6.05 o 0 1 3 6367.85 5818.70 55.03 o 1 1 3 7.37 5.40 0.19 o 2 1 3 710.24 698.48 6.42 o 3 1 3 366.15 373.82 4.11 o 4 1 3 104.13 117.55 1.50 o 5 1 3 31.97 31.71 0.69 o 6 1 3 646.86 649.68 7.85 o 7 1 3 21.14 22.40 1.22 o 8 1 3 27.44 30.36 1.53 o -8 2 3 7.44 2.96 0.98 o -7 2 3 80.60 79.35 1.85 o -6 2 3 35.82 39.01 1.52 o -5 2 3 251.50 252.14 3.15 o -4 2 3 18.46 19.64 0.49 o -3 2 3 347.27 350.29 3.65 o -2 2 3 607.80 579.06 5.73 o -1 2 3 31.74 31.12 0.48 o 0 2 3 0.66 0.15 0.12 o 1 2 3 1257.88 1223.24 11.73 o 2 2 3 151.22 174.94 3.49 o 3 2 3 89.38 85.57 1.20 o 4 2 3 33.74 45.15 0.78 o 5 2 3 0.54 0.95 0.35 o 6 2 3 51.40 48.62 1.51 o 7 2 3 17.02 17.14 0.98 o 8 2 3 30.64 32.16 1.50 o -7 3 3 1.73 1.76 0.61 o -6 3 3 58.46 54.94 1.44 o -5 3 3 754.72 746.11 8.94 o -4 3 3 72.04 66.93 1.29 o -3 3 3 1.14 1.96 0.25 o -2 3 3 42.20 51.11 0.88 o -1 3 3 1954.35 2004.98 23.04 o 0 3 3 519.47 519.23 5.18 o 1 3 3 4.66 5.76 0.25 o 2 3 3 127.15 124.90 1.49 o 3 3 3 66.78 72.58 1.13 o 4 3 3 132.00 130.83 1.84 o 5 3 3 28.85 32.93 1.05 o 6 3 3 52.11 45.97 1.33 o 7 3 3 52.98 55.52 2.12 o -7 4 3 2.12 2.27 0.70 o -6 4 3 0.37 0.41 0.57 o -5 4 3 31.52 30.03 0.94 o -4 4 3 274.26 277.84 3.79 o -3 4 3 7.52 7.59 0.50 o -2 4 3 86.41 90.34 1.33 o -1 4 3 6.10 6.97 0.37 o 0 4 3 184.17 189.88 2.16 o 1 4 3 0.39 0.09 0.20 o 2 4 3 75.58 75.35 1.18 o 3 4 3 41.31 40.20 0.94 o 4 4 3 2.91 1.70 0.46 o 5 4 3 0.32 -0.13 0.42 o 6 4 3 26.40 23.72 1.03 o 7 4 3 1.72 0.78 0.73 o -6 5 3 0.01 -0.10 0.55 o -5 5 3 160.52 155.61 2.86 o -4 5 3 7.60 7.43 0.59 o -3 5 3 0.99 0.95 0.40 o -2 5 3 2.52 2.82 0.43 o -1 5 3 2.09 2.30 0.32 o 0 5 3 80.99 81.16 1.44 o 1 5 3 0.85 2.07 0.31 o 2 5 3 120.84 113.38 2.29 o 3 5 3 432.81 402.33 5.17 o 4 5 3 62.30 59.89 1.33 o 5 5 3 64.06 56.99 1.54 o 6 5 3 21.34 22.53 1.71 o -6 6 3 10.29 14.03 1.03 o -5 6 3 0.11 0.52 0.56 o -4 6 3 21.81 24.33 1.08 o -3 6 3 3.47 3.54 0.55 o -2 6 3 4.00 2.40 0.47 o -1 6 3 9.96 13.22 0.62 o 0 6 3 133.23 120.25 2.52 o 1 6 3 109.35 104.79 2.02 o 2 6 3 0.20 -0.03 0.43 o 3 6 3 13.25 13.77 0.70 o 4 6 3 3.08 1.74 0.56 o 5 6 3 25.89 26.59 1.12 o -4 7 3 76.57 87.54 2.55 o -3 7 3 41.46 44.62 1.48 o -2 7 3 2.49 2.81 0.54 o -1 7 3 6.04 6.02 0.76 o 0 7 3 172.61 179.49 4.01 o 1 7 3 154.72 156.19 3.22 o 2 7 3 5.61 5.83 0.71 o 3 7 3 6.96 7.11 0.69 o 4 7 3 16.69 15.60 0.85 o -2 8 3 2.35 2.54 0.88 o -1 8 3 7.98 9.30 0.97 o 0 8 3 4.67 4.58 1.03 o 1 8 3 39.23 33.61 1.42 o 2 8 3 1.70 0.73 0.70 o -8 0 4 1.89 0.89 1.67 o -7 0 4 121.44 113.40 2.90 o -6 0 4 143.39 126.65 2.52 o -5 0 4 24.73 26.77 0.91 o -4 0 4 34.38 30.30 0.91 o -3 0 4 3672.69 3704.85 49.66 o -2 0 4 2254.54 2183.60 29.39 o -1 0 4 12310.90 10976.88 168.75 o 0 0 4 84.45 75.78 1.24 o 1 0 4 1943.75 1931.56 26.05 o 2 0 4 581.89 552.76 8.98 o 3 0 4 36.51 33.93 0.81 o 4 0 4 334.63 318.83 4.84 o 5 0 4 36.48 33.13 1.22 o 6 0 4 36.42 35.94 1.42 o 7 0 4 439.99 432.37 8.01 o 8 0 4 1.80 1.39 1.17 o -8 1 4 26.91 25.89 1.29 o -7 1 4 54.67 52.52 1.65 o -6 1 4 1.32 0.11 0.33 o -5 1 4 11.73 10.12 0.44 o -4 1 4 5.17 2.22 0.28 o -3 1 4 194.72 193.68 2.16 o -2 1 4 43.79 42.39 0.62 o -1 1 4 839.13 815.19 8.42 o 0 1 4 8015.29 7391.37 69.87 o 1 1 4 4900.11 4476.09 42.27 o 2 1 4 944.90 869.93 8.45 o 3 1 4 29.05 29.62 0.55 o 4 1 4 76.51 79.87 1.13 o 5 1 4 153.96 155.36 2.14 o 6 1 4 14.10 15.75 0.70 o 7 1 4 2.91 2.01 0.60 o 8 1 4 13.07 15.08 1.11 o -8 2 4 0.91 -0.65 0.84 o -7 2 4 107.43 102.17 2.48 o -6 2 4 67.76 71.35 1.48 o -5 2 4 8.42 10.03 0.62 o -4 2 4 9.07 8.33 0.35 o -3 2 4 3.97 5.22 0.42 o -2 2 4 123.53 136.41 1.57 o -1 2 4 36.84 27.97 0.47 o 0 2 4 1587.58 1576.58 15.06 o 1 2 4 195.75 186.24 2.02 o 2 2 4 1793.36 1909.82 17.20 o 3 2 4 1.08 1.97 0.22 o 4 2 4 112.06 98.22 1.60 o 5 2 4 0.12 -0.04 0.37 o 6 2 4 54.33 59.37 1.70 o 7 2 4 16.50 15.40 0.97 o 8 2 4 0.27 0.02 0.97 o -7 3 4 21.62 24.13 1.35 o -6 3 4 0.20 0.32 0.50 o -5 3 4 11.73 11.61 0.61 o -4 3 4 309.50 316.34 4.13 o -3 3 4 663.95 650.34 7.05 o -2 3 4 6.33 7.68 0.27 o -1 3 4 999.95 1046.32 10.16 o 0 3 4 5.06 5.18 0.24 o 1 3 4 320.52 316.10 3.12 o 2 3 4 92.53 100.80 1.28 o 3 3 4 55.59 56.92 0.87 o 4 3 4 17.91 15.63 0.52 o 5 3 4 0.87 0.49 0.42 o 6 3 4 5.21 3.84 0.86 o 7 3 4 21.66 20.02 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