#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2015889.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_2015889_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 90.707 _cell_angle_gamma 90.000 _cell_length_a 4.1216 _cell_length_b 15.2474 _cell_length_c 11.0751 _exptl_crystal_F_000 428.00 _reflns_d_resolution_high 0.7684 _[local]_cod_data_source_file fa3067IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' 06140 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.34 _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 30089.73 30758.99 526.95 o 2 0 0 19156.56 19124.69 352.85 o 3 0 0 7839.27 7882.66 121.46 o 4 0 0 4997.35 4970.46 121.88 o 5 0 0 2133.30 2118.11 58.30 o 1 1 0 6170.75 6709.77 72.82 o 2 1 0 143.76 152.89 2.65 o 3 1 0 247.58 252.07 4.25 o 4 1 0 4.83 4.92 2.48 o 5 1 0 71.57 72.98 5.48 o 0 2 0 1358.18 1264.03 24.67 o 1 2 0 10895.52 11221.09 156.66 o 2 2 0 3475.04 3598.75 39.88 o 3 2 0 2724.81 2824.89 34.61 o 4 2 0 1144.94 1131.47 23.32 o 5 2 0 359.67 346.75 10.87 o 1 3 0 87.61 91.63 1.82 o 2 3 0 247.27 251.79 4.07 o 3 3 0 244.94 243.05 4.80 o 4 3 0 474.35 455.15 11.76 o 5 3 0 536.72 532.80 14.46 o 0 4 0 9287.75 8796.17 381.56 o 1 4 0 7684.92 7813.35 84.63 o 2 4 0 6218.98 6262.15 64.85 o 3 4 0 4160.83 4233.05 47.22 o 4 4 0 1982.77 1985.85 37.60 o 5 4 0 571.46 576.05 15.23 o 1 5 0 111.46 116.07 2.16 o 2 5 0 539.98 593.56 7.84 o 3 5 0 46.39 45.19 2.05 o 4 5 0 21.69 21.41 3.57 o 5 5 0 1.64 3.04 3.96 o 0 6 0 23394.97 19874.04 905.00 o 1 6 0 21448.97 20741.59 359.11 o 2 6 0 13143.33 12924.38 165.58 o 3 6 0 6180.29 6142.54 73.54 o 4 6 0 3068.74 3104.50 56.05 o 5 6 0 1285.36 1252.23 30.73 o 1 7 0 3.79 6.70 1.21 o 2 7 0 52.62 52.85 1.97 o 3 7 0 228.75 226.22 4.68 o 4 7 0 190.49 186.88 7.10 o 5 7 0 137.12 142.00 7.43 o 0 8 0 1022.47 1045.85 18.29 o 1 8 0 992.86 1054.75 12.96 o 2 8 0 190.08 196.30 3.72 o 3 8 0 62.71 60.40 2.71 o 4 8 0 28.62 28.28 3.89 o 1 9 0 69.30 67.06 3.32 o 2 9 0 452.39 456.04 6.86 o 3 9 0 351.83 363.10 6.63 o 4 9 0 260.77 265.27 18.19 o 0 10 0 9900.61 9168.62 215.24 o 1 10 0 7616.33 7285.29 80.18 o 2 10 0 5942.67 5906.83 65.62 o 3 10 0 2995.62 2979.17 40.54 o 4 10 0 1137.96 1183.15 25.91 o 1 11 0 130.22 126.88 3.12 o 2 11 0 0.46 7.50 1.75 o 3 11 0 0.04 6.54 2.91 o 4 11 0 30.62 20.06 5.04 o 0 12 0 1745.60 1720.80 33.94 o 1 12 0 6008.22 5944.25 75.69 o 2 12 0 4701.94 4699.65 60.89 o 3 12 0 3163.14 3123.23 46.71 o 4 12 0 1094.82 1038.78 34.18 o 1 13 0 384.62 379.65 8.72 o 2 13 0 71.71 76.88 3.54 o 3 13 0 130.67 141.27 5.85 o 4 13 0 344.23 333.38 21.64 o 0 14 0 58.33 96.76 7.68 o 1 14 0 601.08 627.92 11.70 o 2 14 0 269.62 276.94 6.94 o 3 14 0 335.71 328.33 10.28 o 1 15 0 124.27 129.61 5.04 o 2 15 0 80.26 81.11 4.54 o 3 15 0 239.99 234.40 10.12 o 0 16 0 6114.41 6044.31 128.83 o 1 16 0 4746.48 4869.26 74.60 o 2 16 0 3838.56 3909.56 70.68 o 3 16 0 1758.63 1755.07 43.18 o 1 17 0 5.78 6.44 3.09 o 2 17 0 43.33 55.30 5.37 o 0 18 0 1347.41 1371.30 35.53 o 1 18 0 1018.40 1039.46 20.27 o 2 18 0 955.83 967.68 19.75 o 1 19 0 50.39 47.25 4.76 o -5 1 1 741.23 735.73 17.89 o -4 1 1 2523.10 2442.88 44.96 o -3 1 1 4857.31 4976.11 59.54 o -2 1 1 9485.34 9706.22 105.03 o -1 1 1 5133.67 5323.89 58.08 o 0 1 1 6377.88 6218.85 177.00 o 1 1 1 9525.05 9508.34 134.47 o 2 1 1 5411.80 5465.58 59.75 o 3 1 1 1620.33 1590.92 22.61 o 4 1 1 443.80 414.36 10.97 o 5 1 1 295.67 299.48 9.91 o -5 2 1 209.65 201.16 8.07 o -4 2 1 360.57 356.93 10.02 o -3 2 1 1955.54 1947.56 24.62 o -2 2 1 4118.98 4220.83 46.38 o -1 2 1 16415.28 17351.97 237.79 o 0 2 1 5346.73 5385.26 103.51 o 1 2 1 11734.93 11801.40 146.06 o 2 2 1 7381.80 7408.43 80.50 o 3 2 1 6633.99 6698.90 87.33 o 4 2 1 1982.24 1929.40 36.54 o 5 2 1 1347.35 1343.32 32.32 o -5 3 1 14.65 19.56 3.98 o -4 3 1 216.23 201.68 7.04 o -3 3 1 68.57 61.95 2.31 o -2 3 1 748.82 811.60 9.97 o -1 3 1 800.91 819.60 10.36 o 0 3 1 1631.15 1612.32 42.06 o 1 3 1 341.65 372.10 4.80 o 2 3 1 521.33 546.75 7.13 o 3 3 1 156.57 158.55 4.05 o 4 3 1 104.12 106.33 5.06 o 5 3 1 152.61 139.08 6.83 o -5 4 1 39.54 46.62 6.44 o -4 4 1 256.94 268.64 9.99 o -3 4 1 540.75 515.32 8.05 o -2 4 1 4559.45 4749.35 52.32 o -1 4 1 4869.68 4854.16 53.01 o 0 4 1 5472.75 5235.70 141.25 o 1 4 1 5823.26 5943.56 85.70 o 2 4 1 7231.37 7271.74 79.28 o 3 4 1 3282.86 3294.84 44.35 o 4 4 1 2236.08 2222.70 41.49 o 5 4 1 367.83 359.30 11.22 o -5 5 1 1376.62 1365.37 33.98 o -4 5 1 2678.26 2723.84 49.82 o -3 5 1 7108.50 7323.80 87.11 o -2 5 1 12343.81 12511.48 135.33 o -1 5 1 12378.91 12098.90 130.38 o 0 5 1 16169.38 15183.70 472.14 o 1 5 1 17928.04 17952.55 298.58 o 2 5 1 4829.61 4828.14 53.39 o 3 5 1 2685.43 2597.83 35.67 o 4 5 1 646.38 635.17 15.08 o 5 5 1 326.46 316.14 10.45 o -5 6 1 17.42 21.38 4.97 o -4 6 1 110.01 115.48 5.82 o -3 6 1 3.84 4.94 1.47 o -2 6 1 646.84 683.98 8.97 o -1 6 1 850.74 893.99 10.86 o 0 6 1 216.63 185.39 3.43 o 1 6 1 2507.59 2536.39 28.53 o 2 6 1 1728.86 1837.66 21.39 o 3 6 1 275.14 271.96 5.83 o 4 6 1 206.72 208.49 7.45 o 5 6 1 11.41 14.59 4.41 o -5 7 1 586.78 575.93 17.65 o -4 7 1 1484.15 1496.00 29.75 o -3 7 1 2103.09 2120.81 25.58 o -2 7 1 2221.48 2131.30 24.72 o -1 7 1 5587.78 5594.08 61.37 o 0 7 1 4297.98 4180.50 46.28 o 1 7 1 834.41 683.49 8.73 o 2 7 1 3229.74 3327.03 37.49 o 3 7 1 925.31 932.58 14.71 o 4 7 1 566.91 557.58 11.88 o 5 7 1 37.70 42.66 8.21 o -4 8 1 582.06 591.57 14.59 o -3 8 1 2157.70 2181.50 34.80 o -2 8 1 1963.13 1909.81 22.51 o -1 8 1 5365.27 5342.84 55.13 o 0 8 1 10420.46 9925.64 159.84 o 1 8 1 8712.47 8510.47 108.33 o 2 8 1 4766.04 4708.32 52.53 o 3 8 1 4182.78 4255.42 57.04 o 4 8 1 2175.32 2236.92 36.37 o -4 9 1 657.30 660.86 15.92 o -3 9 1 537.68 545.41 8.97 o -2 9 1 1557.42 1537.29 18.64 o -1 9 1 2511.68 2543.28 29.17 o 0 9 1 3070.21 3001.43 33.61 o 1 9 1 1145.12 1121.34 13.85 o 2 9 1 1196.29 1200.31 15.04 o 3 9 1 645.57 623.97 13.03 o 4 9 1 515.44 526.91 13.28 o -4 10 1 85.50 86.80 6.82 o -3 10 1 147.46 140.64 3.99 o -2 10 1 698.15 704.69 9.79 o -1 10 1 600.80 591.88 8.32 o 0 10 1 2939.18 2824.83 34.48 o 1 10 1 1761.60 1753.51 22.46 o 2 10 1 2152.76 2198.48 27.68 o 3 10 1 836.36 864.85 18.00 o 4 10 1 867.57 884.62 19.37 o -4 11 1 1950.83 1951.93 44.59 o -3 11 1 4008.41 4015.80 53.70 o -2 11 1 5254.67 5291.83 67.70 o -1 11 1 11802.36 11466.04 142.00 o 0 11 1 9903.99 9138.45 106.20 o 1 11 1 5705.87 5602.22 66.40 o 2 11 1 3182.09 3226.66 39.72 o 3 11 1 1811.20 1776.78 32.99 o 4 11 1 1000.04 958.78 20.90 o -4 12 1 218.66 230.97 17.71 o -3 12 1 336.99 332.89 8.63 o -2 12 1 476.09 486.75 9.06 o -1 12 1 535.19 555.61 14.52 o 0 12 1 2678.88 2585.90 34.63 o 1 12 1 1493.84 1480.96 21.29 o 2 12 1 1248.33 1265.20 17.54 o 3 12 1 471.14 490.37 12.36 o 4 12 1 506.96 504.04 13.46 o -4 13 1 394.05 424.65 25.32 o -3 13 1 555.94 596.02 13.16 o -2 13 1 1063.21 1073.93 17.86 o -1 13 1 1049.99 1055.18 17.32 o 0 13 1 1335.24 1324.75 20.95 o 1 13 1 915.63 932.12 22.07 o 2 13 1 398.97 401.80 8.18 o 3 13 1 233.83 251.43 11.87 o 4 13 1 89.77 80.24 14.63 o -3 14 1 643.31 659.59 14.38 o -2 14 1 1184.46 1181.99 19.61 o -1 14 1 1806.87 1809.75 27.66 o 0 14 1 3656.21 3580.98 51.00 o 1 14 1 3935.99 3946.00 62.06 o 2 14 1 2874.65 2996.72 44.06 o 3 14 1 1680.17 1750.11 72.00 o -3 15 1 855.23 873.84 25.39 o -2 15 1 867.79 925.32 16.46 o -1 15 1 1539.12 1507.69 23.95 o 0 15 1 1556.22 1577.83 24.86 o 1 15 1 1073.01 1075.18 18.43 o 2 15 1 694.60 709.34 14.75 o 3 15 1 487.17 491.25 23.56 o -3 16 1 20.99 46.68 7.13 o -2 16 1 0.46 6.32 4.51 o -1 16 1 157.82 157.57 5.74 o 0 16 1 167.04 176.37 6.81 o 1 16 1 372.18 383.46 10.70 o 2 16 1 124.45 126.31 6.88 o 3 16 1 159.84 145.45 12.57 o -2 17 1 1899.42 1918.39 38.43 o -1 17 1 2742.19 2765.29 45.02 o 0 17 1 2426.74 2377.08 39.27 o 1 17 1 1315.19 1286.00 23.59 o 2 17 1 1086.64 1090.61 27.35 o -2 18 1 366.93 382.79 13.96 o -1 18 1 727.39 768.65 16.22 o 0 18 1 1153.08 1169.90 22.09 o 1 18 1 740.35 738.46 15.83 o 2 18 1 542.77 537.77 13.06 o -1 19 1 23.55 25.95 5.92 o 0 19 1 79.92 77.73 5.06 o 1 19 1 130.28 135.15 6.36 o -5 0 2 428.44 438.10 24.81 o -4 0 2 760.96 741.46 41.62 o -3 0 2 977.41 941.76 20.50 o -2 0 2 6285.21 6751.63 103.97 o -1 0 2 17732.25 19177.79 404.54 o 0 0 2 215.65 265.92 20.27 o 1 0 2 283.93 304.42 6.99 o 2 0 2 283.99 329.26 9.46 o 3 0 2 183.11 217.03 14.01 o 4 0 2 15.78 27.42 5.16 o 5 0 2 75.81 85.12 16.45 o -5 1 2 523.08 500.26 13.76 o -4 1 2 701.85 684.98 15.86 o -3 1 2 1960.29 1990.74 27.84 o -2 1 2 1010.71 928.02 12.20 o -1 1 2 27820.65 30100.29 431.59 o 0 1 2 13989.06 13367.22 354.34 o 1 1 2 11256.12 11265.55 203.14 o 2 1 2 3451.44 3371.69 37.49 o 3 1 2 1855.21 1823.46 25.73 o 4 1 2 1527.18 1473.82 29.01 o 5 1 2 586.84 588.34 23.37 o -5 2 2 274.75 250.12 9.02 o -4 2 2 249.15 249.14 8.08 o -3 2 2 310.35 312.19 6.29 o -2 2 2 24.29 21.68 1.15 o -1 2 2 392.91 396.22 5.07 o 0 2 2 4120.33 4168.69 79.45 o 1 2 2 85.89 96.02 1.70 o 2 2 2 386.27 419.76 5.66 o 3 2 2 2.62 3.96 1.64 o 4 2 2 13.47 12.99 2.38 o 5 2 2 20.77 19.05 4.11 o -5 3 2 1411.25 1391.23 29.33 o -4 3 2 4180.18 4201.97 73.82 o -3 3 2 8096.99 8234.52 107.18 o -2 3 2 13936.37 13947.77 151.07 o -1 3 2 17100.90 17452.44 202.73 o 0 3 2 37382.15 35289.59 1040.88 o 1 3 2 23513.88 22752.93 561.42 o 2 3 2 16269.56 16062.61 186.54 o 3 3 2 9376.54 9171.56 118.27 o 4 3 2 4840.01 4831.34 72.60 o 5 3 2 1363.52 1359.84 28.84 o -5 4 2 251.33 232.65 8.88 o -4 4 2 320.49 324.10 10.09 o -3 4 2 182.78 173.27 3.91 o -2 4 2 39.42 33.14 2.09 o -1 4 2 257.38 271.86 3.66 o 0 4 2 16.39 19.64 1.27 o 1 4 2 141.52 159.64 2.60 o 2 4 2 6.12 10.68 2.16 o 3 4 2 6.16 7.62 1.53 o 4 4 2 213.74 212.45 6.28 o 5 4 2 91.91 81.96 5.94 o -5 5 2 86.02 81.98 6.03 o -4 5 2 174.60 176.97 6.84 o -3 5 2 229.54 221.45 4.92 o -2 5 2 1069.13 1074.30 13.05 o -1 5 2 1971.11 1955.47 22.20 o 0 5 2 3448.37 3464.48 43.47 o 1 5 2 4070.89 4187.16 48.67 o 2 5 2 819.59 802.93 10.18 o 3 5 2 423.66 410.22 7.73 o 4 5 2 157.15 159.60 5.88 o 5 5 2 353.94 345.64 11.07 o -5 6 2 345.92 346.01 12.90 o -4 6 2 585.15 593.75 14.55 o -3 6 2 1095.90 1064.68 14.89 o -2 6 2 1211.29 1213.74 14.73 o -1 6 2 933.07 944.08 11.51 o 0 6 2 852.56 918.09 13.31 o 1 6 2 22.73 23.55 1.16 o 2 6 2 26.46 34.03 1.50 o 3 6 2 79.94 85.04 4.57 o 4 6 2 60.26 75.00 4.74 o 5 6 2 67.74 76.40 8.07 o -4 7 2 1428.29 1417.11 28.55 o -3 7 2 3956.51 3936.29 52.49 o -2 7 2 6586.11 6551.84 72.21 o -1 7 2 8802.73 8791.77 95.61 o 0 7 2 9386.95 8977.55 104.30 o 1 7 2 8782.59 8481.63 92.18 o 2 7 2 6877.94 6727.32 74.12 o 3 7 2 4303.60 4334.90 58.15 o 4 7 2 1800.54 1812.73 35.11 o -4 8 2 10.72 11.15 3.36 o -3 8 2 87.86 90.78 2.94 o -2 8 2 371.24 384.23 5.57 o -1 8 2 118.89 124.21 2.67 o 0 8 2 218.79 257.51 5.51 o 1 8 2 1.82 4.19 0.92 o 2 8 2 19.09 21.66 1.83 o 3 8 2 11.66 13.45 2.56 o 4 8 2 46.01 59.29 7.70 o -4 9 2 1502.05 1503.45 30.17 o -3 9 2 3086.97 3029.84 38.15 o -2 9 2 7938.59 7846.40 86.31 o -1 9 2 11669.51 11475.75 124.84 o 0 9 2 10978.55 10425.94 120.73 o 1 9 2 11864.26 11196.02 129.48 o 2 9 2 7523.75 7348.07 86.10 o 3 9 2 3939.19 3903.13 58.01 o 4 9 2 1640.51 1670.21 32.06 o -4 10 2 207.11 230.00 8.26 o -3 10 2 484.43 485.53 7.78 o -2 10 2 585.91 579.72 8.45 o -1 10 2 54.57 54.49 3.32 o 0 10 2 0.57 4.21 1.85 o 1 10 2 3.87 5.89 2.12 o 2 10 2 41.15 33.10 2.24 o 3 10 2 137.71 154.47 6.34 o 4 10 2 19.81 27.26 4.43 o -4 11 2 5.89 2.86 7.89 o -3 11 2 3.73 11.28 4.08 o -2 11 2 17.46 19.22 2.04 o -1 11 2 429.55 425.10 9.02 o 0 11 2 10.70 14.27 2.91 o 1 11 2 11.27 15.28 1.92 o 2 11 2 0.66 9.34 2.30 o 3 11 2 5.90 8.80 2.62 o 4 11 2 0.23 -0.50 3.83 o -4 12 2 356.72 360.76 22.83 o -3 12 2 478.61 479.66 11.17 o -2 12 2 4.21 7.54 2.34 o -1 12 2 65.55 73.22 3.80 o 0 12 2 365.06 354.52 7.50 o 1 12 2 9.77 11.04 3.88 o 2 12 2 8.47 9.13 2.05 o 3 12 2 303.09 290.82 8.87 o 4 12 2 204.43 193.68 11.34 o -3 13 2 2885.85 2926.19 48.54 o -2 13 2 7186.48 7160.16 110.42 o -1 13 2 2938.35 2929.16 42.30 o 0 13 2 5263.15 5169.11 71.49 o 1 13 2 5813.48 5732.99 79.53 o 2 13 2 5868.71 5774.98 80.16 o 3 13 2 3620.96 3591.83 87.69 o -3 14 2 23.74 23.04 3.52 o -2 14 2 24.60 27.18 3.94 o -1 14 2 49.75 48.79 3.35 o 0 14 2 428.28 425.52 9.07 o 1 14 2 50.54 49.47 3.31 o 2 14 2 182.35 177.05 5.88 o 3 14 2 0.84 6.18 12.68 o -3 15 2 1097.50 1139.49 22.33 o -2 15 2 1607.93 1671.24 29.99 o -1 15 2 4286.01 4204.60 59.62 o 0 15 2 2777.02 2797.26 41.09 o 1 15 2 3058.66 3055.82 40.66 o 2 15 2 1979.74 1987.90 35.34 o 3 15 2 1206.21 1273.88 38.31 o -3 16 2 396.98 422.53 11.29 o -2 16 2 507.29 494.84 20.59 o -1 16 2 235.26 238.87 8.13 o 0 16 2 91.54 89.72 4.19 o 1 16 2 39.62 39.01 3.40 o 2 16 2 15.13 12.76 3.15 o 3 16 2 9.94 14.35 7.61 o -2 17 2 286.84 297.35 17.35 o -1 17 2 481.36 481.00 11.53 o 0 17 2 529.70 533.02 12.18 o 1 17 2 753.39 784.29 16.23 o 2 17 2 213.86 208.87 8.47 o -2 18 2 59.14 53.64 5.95 o -1 18 2 53.85 66.23 7.14 o 0 18 2 0.95 8.90 3.02 o 1 18 2 21.22 24.67 5.50 o 2 18 2 0.73 10.11 4.62 o -1 19 2 2727.07 2688.04 44.88 o 0 19 2 2990.94 2952.25 48.48 o 1 19 2 2427.80 2422.19 56.22 o -5 1 3 45.19 50.86 5.46 o -4 1 3 218.29 209.69 7.44 o -3 1 3 505.85 512.26 9.11 o -2 1 3 5525.19 5865.54 69.34 o -1 1 3 7395.70 7709.95 96.37 o 0 1 3 7339.19 7354.35 149.94 o 1 1 3 5774.51 6024.40 71.12 o 2 1 3 7372.86 7527.33 97.36 o 3 1 3 3935.75 3947.99 52.81 o 4 1 3 1948.69 1948.48 28.51 o 5 1 3 1049.15 1061.29 24.01 o -5 2 3 1239.14 1251.90 27.06 o -4 2 3 2550.60 2506.26 46.24 o -3 2 3 7224.09 7315.04 95.56 o -2 2 3 12531.65 13052.70 152.20 o -1 2 3 8330.92 8262.33 89.55 o 0 2 3 13831.82 13792.45 148.97 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