#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207052.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_2207052_Fobs loop_ _publ_author_name 'Xu, Li' 'Kim, Youngmee' 'Kim, Sung-Jin' _publ_section_title ; 3,5,3',5'-Tetramethyl-N,N'-bis(salicylidene)biphenyl-4,4'-diamine ; _journal_coeditor_code RZ6110 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3344 _journal_page_last o3345 _journal_volume 61 _journal_year 2005 _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 90.871 _cell_angle_gamma 90.000 _cell_length_a 10.6932 _cell_length_b 12.8955 _cell_length_c 17.6726 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7486 _[local]_cod_data_source_file rz6110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xu41m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 288.53 _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 36.22 28.81 6.31 o 2 0 0 145.03 171.71 23.51 o 3 0 0 3.87 1.92 14.36 o 4 0 0 599.66 645.54 55.23 o 5 0 0 1023.24 895.60 76.25 o 6 0 0 209.39 211.48 26.97 o 7 0 0 363.87 428.92 47.38 o 8 0 0 0.54 -12.76 40.21 o 9 0 0 18.23 38.67 39.86 o 10 0 0 8.94 33.41 43.92 o 11 0 0 472.29 518.93 84.50 o 12 0 0 112.15 32.23 59.69 o 13 0 0 44.37 16.53 69.14 o 14 0 0 0.23 44.48 68.65 o 1 1 0 532.36 477.93 38.81 o 2 1 0 1320.71 1210.52 68.84 o 3 1 0 2091.48 1824.15 104.22 o 4 1 0 589.83 642.58 38.43 o 5 1 0 1294.77 1264.06 84.72 o 6 1 0 24.73 28.07 13.72 o 7 1 0 135.77 168.98 19.30 o 8 1 0 42.52 41.18 18.34 o 9 1 0 104.75 76.71 29.22 o 10 1 0 22.68 -30.14 30.14 o 11 1 0 201.25 139.60 39.99 o 12 1 0 262.02 208.47 73.00 o 13 1 0 6.87 -5.24 48.03 o 14 1 0 23.84 27.32 72.43 o 0 2 0 1021.18 885.67 75.66 o 1 2 0 20144.32 20348.12 1312.65 o 2 2 0 3402.90 3003.33 192.66 o 3 2 0 2261.38 2184.43 124.02 o 4 2 0 4661.03 4297.41 242.80 o 5 2 0 413.46 446.79 29.37 o 6 2 0 2577.11 2671.60 152.25 o 7 2 0 211.71 191.05 31.35 o 8 2 0 79.99 33.63 21.11 o 9 2 0 33.01 63.28 25.38 o 10 2 0 0.54 -27.46 30.08 o 11 2 0 71.76 74.62 37.40 o 12 2 0 108.14 170.74 46.76 o 13 2 0 116.42 91.46 49.09 o 1 3 0 1919.57 1594.48 89.30 o 2 3 0 7221.39 6552.77 321.12 o 3 3 0 364.70 292.55 19.80 o 4 3 0 347.86 353.07 23.73 o 5 3 0 2357.22 2465.81 141.05 o 6 3 0 130.24 129.57 16.56 o 7 3 0 40.00 15.86 16.08 o 8 3 0 26.61 55.40 26.34 o 9 3 0 28.65 30.05 23.56 o 10 3 0 1.19 18.79 26.46 o 11 3 0 2.26 -34.96 34.96 o 12 3 0 53.33 -5.25 55.48 o 13 3 0 88.18 62.56 63.05 o 0 4 0 50347.61 58548.43 4601.26 o 1 4 0 2681.37 2332.36 130.93 o 2 4 0 402.68 429.26 26.22 o 3 4 0 1064.63 930.94 47.10 o 4 4 0 5.76 9.68 23.74 o 5 4 0 899.22 908.70 53.98 o 6 4 0 0.03 -13.86 13.86 o 7 4 0 30.63 25.92 19.15 o 8 4 0 152.47 223.76 34.16 o 9 4 0 24.67 45.41 28.84 o 10 4 0 13.79 18.76 26.78 o 11 4 0 35.84 10.23 50.09 o 12 4 0 32.93 -4.69 55.97 o 13 4 0 72.22 103.82 61.86 o 1 5 0 5709.57 5208.03 290.72 o 2 5 0 214.24 221.10 16.26 o 3 5 0 296.02 299.60 24.11 o 4 5 0 954.91 999.66 51.68 o 5 5 0 12.93 29.33 11.35 o 6 5 0 699.25 695.24 44.07 o 7 5 0 37.36 19.29 17.01 o 8 5 0 0.00 -22.47 22.47 o 9 5 0 238.64 193.97 88.87 o 10 5 0 3.39 -42.03 42.03 o 11 5 0 111.82 92.61 41.13 o 12 5 0 7.88 -23.68 54.43 o 13 5 0 0.23 -8.62 58.42 o 0 6 0 2442.29 2293.85 183.07 o 1 6 0 29.63 27.77 9.68 o 2 6 0 374.28 356.44 23.66 o 3 6 0 655.55 616.33 37.92 o 4 6 0 615.22 671.98 41.47 o 5 6 0 288.45 300.43 24.14 o 6 6 0 47.93 64.55 14.32 o 7 6 0 16.68 6.34 36.37 o 8 6 0 50.65 31.40 33.98 o 9 6 0 16.33 36.68 62.38 o 10 6 0 26.19 -15.90 44.48 o 11 6 0 2.41 38.24 44.94 o 12 6 0 1.71 44.48 61.36 o 1 7 0 108.03 114.68 13.14 o 2 7 0 0.20 -3.14 10.35 o 3 7 0 72.57 65.03 12.99 o 4 7 0 40.27 49.21 17.37 o 5 7 0 226.68 259.84 26.95 o 6 7 0 8.77 19.07 19.52 o 7 7 0 52.84 45.78 26.74 o 8 7 0 236.12 298.17 75.24 o 9 7 0 26.46 63.97 41.54 o 10 7 0 91.71 106.35 52.69 o 11 7 0 13.08 -1.89 54.78 o 12 7 0 13.51 -24.94 60.31 o 0 8 0 1326.14 1274.49 105.12 o 1 8 0 633.31 651.15 40.14 o 2 8 0 1028.23 1136.04 77.89 o 3 8 0 125.10 138.49 20.41 o 4 8 0 33.64 69.39 19.39 o 5 8 0 98.59 131.93 22.92 o 6 8 0 62.22 46.99 21.91 o 7 8 0 67.21 50.81 35.17 o 8 8 0 142.41 148.73 34.99 o 9 8 0 72.77 64.15 35.57 o 10 8 0 21.92 37.33 49.25 o 11 8 0 3.19 -2.73 59.40 o 12 8 0 3.27 19.88 53.30 o 1 9 0 115.73 123.68 20.84 o 2 9 0 38.11 79.68 25.63 o 3 9 0 685.32 674.92 66.80 o 4 9 0 313.76 327.06 31.01 o 5 9 0 25.37 6.03 23.86 o 6 9 0 8.28 -21.77 21.77 o 7 9 0 0.33 -28.02 28.02 o 8 9 0 6.07 -17.81 32.32 o 9 9 0 56.93 97.07 39.73 o 10 9 0 0.87 -3.32 42.54 o 11 9 0 0.04 -15.55 60.38 o 0 10 0 5.04 2.94 37.90 o 1 10 0 1.20 -4.83 26.30 o 2 10 0 566.74 588.13 46.96 o 3 10 0 138.27 132.23 24.75 o 4 10 0 4.53 64.95 26.09 o 5 10 0 8.04 2.42 23.83 o 6 10 0 2.59 8.13 24.04 o 7 10 0 58.44 6.12 31.15 o 8 10 0 112.02 49.83 36.46 o 9 10 0 16.21 -29.39 49.35 o 10 10 0 0.01 -36.13 43.28 o 11 10 0 2.17 15.90 66.75 o 1 11 0 3.03 19.98 48.72 o 2 11 0 203.62 173.06 36.61 o 3 11 0 35.00 8.75 30.66 o 4 11 0 151.67 207.87 29.62 o 5 11 0 13.90 10.32 24.15 o 6 11 0 3.23 -8.05 30.60 o 7 11 0 2.01 -27.39 33.65 o 8 11 0 3.62 19.43 39.25 o 9 11 0 43.61 -9.35 43.12 o 10 11 0 0.93 -43.61 47.79 o 0 12 0 41.05 124.56 49.95 o 1 12 0 38.20 40.65 34.12 o 2 12 0 20.74 -14.14 32.62 o 3 12 0 342.91 372.88 129.24 o 4 12 0 1.96 -12.55 33.97 o 5 12 0 4.44 36.68 35.93 o 6 12 0 188.87 114.09 56.69 o 7 12 0 0.07 82.88 40.80 o 8 12 0 5.42 -28.87 68.61 o 9 12 0 7.64 -32.75 48.15 o 10 12 0 37.21 29.62 52.19 o 1 13 0 15.35 40.92 34.87 o 2 13 0 10.83 -25.59 36.23 o 3 13 0 27.26 -4.32 35.59 o 4 13 0 8.20 8.07 55.69 o 5 13 0 1.42 -8.38 41.43 o 6 13 0 27.04 -60.03 60.03 o 7 13 0 29.09 -9.46 66.34 o 8 13 0 0.30 47.84 75.09 o 9 13 0 2.53 37.83 81.25 o 0 14 0 16.58 22.91 56.11 o 1 14 0 0.51 -44.97 44.97 o 2 14 0 1.03 -38.85 38.85 o 3 14 0 8.35 63.85 41.80 o 4 14 0 7.31 64.28 39.97 o 5 14 0 10.17 64.08 48.72 o 6 14 0 15.51 36.29 68.02 o 7 14 0 17.74 -2.45 71.94 o 1 15 0 20.29 -11.88 43.38 o 2 15 0 10.13 -44.17 44.17 o 3 15 0 1.69 28.50 54.88 o 4 15 0 3.93 54.68 48.48 o 5 15 0 2.24 -4.90 66.33 o 0 16 0 4.00 -20.66 64.44 o 1 16 0 0.40 -44.83 44.83 o 2 16 0 8.88 -16.89 43.49 o 3 16 0 10.65 -6.97 45.08 o 4 16 0 2.53 9.88 73.90 o -14 1 1 30.39 -21.36 80.03 o -13 1 1 27.82 10.34 47.80 o -12 1 1 28.35 -35.17 41.05 o -11 1 1 34.82 75.73 52.29 o -10 1 1 200.92 196.12 36.93 o -9 1 1 172.31 160.40 28.16 o -8 1 1 44.26 63.46 28.35 o -7 1 1 611.93 583.58 39.53 o -6 1 1 1727.38 1836.25 107.57 o -5 1 1 1910.24 1852.28 107.86 o -4 1 1 1002.05 1013.30 58.99 o -3 1 1 2251.28 2071.97 117.39 o -2 1 1 525.74 400.53 23.53 o -1 1 1 1208.96 996.79 66.31 o 0 1 1 607.63 506.51 40.53 o 1 1 1 1340.28 1321.96 72.32 o 2 1 1 2919.09 2907.74 186.39 o 3 1 1 595.66 565.84 33.37 o 4 1 1 408.34 496.50 30.99 o 5 1 1 2577.51 2722.74 155.38 o 6 1 1 8.88 23.71 14.92 o 7 1 1 23.92 22.38 14.87 o 8 1 1 33.61 11.02 20.20 o 9 1 1 30.46 17.92 54.29 o 10 1 1 131.25 129.88 35.36 o 11 1 1 0.23 25.95 36.50 o 12 1 1 43.45 43.71 43.09 o 13 1 1 2.49 8.52 48.54 o 14 1 1 12.29 90.08 71.94 o -13 2 1 3.39 -20.20 46.69 o -12 2 1 111.97 69.95 44.41 o -11 2 1 1.83 45.47 37.10 o -10 2 1 0.32 21.67 25.83 o -9 2 1 0.01 -8.46 22.42 o -8 2 1 1.35 -8.31 18.49 o -7 2 1 9.87 2.04 15.71 o -6 2 1 283.80 319.08 23.92 o -5 2 1 5.87 4.72 10.48 o -4 2 1 3575.73 3206.40 181.10 o -3 2 1 619.25 624.92 33.12 o -2 2 1 96.17 81.76 7.53 o -1 2 1 29100.01 32542.47 2095.50 o 0 2 1 336.79 301.89 20.86 o 1 2 1 110.42 109.61 9.80 o 2 2 1 1097.80 923.78 51.70 o 3 2 1 832.47 775.21 46.07 o 4 2 1 27.55 26.40 9.63 o 5 2 1 0.39 21.33 10.94 o 6 2 1 1246.50 1273.40 74.95 o 7 2 1 52.63 64.63 21.21 o 8 2 1 0.03 -16.08 35.72 o 9 2 1 274.83 267.27 31.82 o 10 2 1 403.13 378.37 120.39 o 11 2 1 58.74 63.64 38.34 o 12 2 1 32.26 -7.56 41.94 o 13 2 1 55.27 108.44 62.00 o -13 3 1 147.62 50.38 61.66 o -12 3 1 5.69 -23.96 54.64 o -11 3 1 19.44 20.76 36.90 o -10 3 1 61.65 40.92 30.25 o -9 3 1 42.23 45.82 29.31 o -8 3 1 10.77 57.03 23.07 o -7 3 1 186.18 169.30 19.44 o -6 3 1 172.85 238.97 21.22 o -5 3 1 1822.87 1705.01 88.03 o -4 3 1 260.28 238.27 15.84 o -3 3 1 1584.57 1435.53 81.30 o -2 3 1 1058.00 931.55 62.22 o -1 3 1 3018.02 2605.36 169.27 o 0 3 1 6166.90 5654.85 365.73 o 1 3 1 12347.36 11311.32 628.20 o 2 3 1 948.15 875.22 58.04 o 3 3 1 385.65 406.58 25.38 o 4 3 1 607.88 678.46 47.22 o 5 3 1 564.98 639.85 40.05 o 6 3 1 12.62 8.31 13.18 o 7 3 1 232.95 284.58 34.10 o 8 3 1 61.70 78.17 22.22 o 9 3 1 84.35 79.18 29.84 o 10 3 1 76.13 63.47 33.80 o 11 3 1 240.34 161.05 46.99 o 12 3 1 2.21 15.36 42.86 o 13 3 1 20.26 71.87 61.99 o -13 4 1 6.99 83.36 59.89 o -12 4 1 1.50 27.74 55.20 o -11 4 1 15.12 53.91 39.19 o -10 4 1 25.90 -3.44 40.21 o -9 4 1 0.18 -23.66 23.66 o -8 4 1 7.25 17.77 21.12 o -7 4 1 165.07 138.94 19.17 o -6 4 1 55.53 62.14 13.36 o -5 4 1 991.11 934.03 55.02 o -4 4 1 1811.89 1813.57 102.94 o -3 4 1 172.26 146.85 10.95 o -2 4 1 581.74 524.65 48.58 o -1 4 1 479.94 515.68 36.19 o 0 4 1 20130.61 20353.38 1131.75 o 1 4 1 443.01 463.33 28.26 o 2 4 1 1322.39 1176.40 67.34 o 3 4 1 736.50 715.41 42.51 o 4 4 1 1080.76 964.00 55.23 o 5 4 1 224.23 291.01 45.76 o 6 4 1 0.01 2.24 16.88 o 7 4 1 92.62 108.24 21.57 o 8 4 1 497.90 546.34 55.20 o 9 4 1 21.82 23.08 31.84 o 10 4 1 258.30 221.17 40.29 o 11 4 1 11.65 -31.73 49.52 o 12 4 1 156.40 140.91 62.15 o 13 4 1 39.85 -6.94 57.58 o -13 5 1 0.99 -0.07 56.53 o -12 5 1 18.14 -28.72 53.45 o -11 5 1 0.84 -33.51 56.53 o -10 5 1 5.44 -19.49 34.74 o -9 5 1 31.86 41.58 29.92 o -8 5 1 247.57 262.67 37.33 o -7 5 1 126.47 228.76 26.16 o -6 5 1 116.21 131.01 20.93 o -5 5 1 275.77 284.36 30.60 o -4 5 1 99.89 95.80 10.82 o -3 5 1 319.87 370.05 24.26 o -2 5 1 33.93 26.91 13.53 o -1 5 1 52.23 52.94 8.62 o 0 5 1 3588.17 3182.94 178.04 o 1 5 1 214.74 198.87 15.07 o 2 5 1 190.23 205.04 24.62 o 3 5 1 1125.01 999.97 58.13 o 4 5 1 1088.37 1026.57 60.36 o 5 5 1 0.04 -9.09 11.31 o 6 5 1 803.03 873.83 47.41 o 7 5 1 0.13 -23.85 25.51 o 8 5 1 4.73 46.09 27.11 o 9 5 1 47.73 28.40 42.43 o 10 5 1 2.41 36.22 34.45 o 11 5 1 0.63 37.55 52.18 o 12 5 1 96.70 -22.77 56.12 o -12 6 1 22.83 11.98 54.92 o -11 6 1 0.47 -2.05 40.91 o -10 6 1 38.43 35.03 48.76 o -9 6 1 19.83 25.14 31.75 o -8 6 1 46.61 35.55 48.13 o -7 6 1 103.49 105.47 27.23 o -6 6 1 17.24 -4.10 22.68 o -5 6 1 3.42 -11.42 11.42 o -4 6 1 675.44 684.27 42.19 o -3 6 1 517.03 589.91 36.22 o -2 6 1 122.44 109.82 15.22 o -1 6 1 9940.15 9840.05 547.86 o 0 6 1 30.21 29.82 13.74 o 1 6 1 1804.06 1833.73 103.75 o 2 6 1 359.80 364.34 24.40 o 3 6 1 5.36 10.83 13.07 o 4 6 1 710.08 795.24 48.24 o 5 6 1 879.68 901.42 55.01 o 6 6 1 573.97 661.25 38.13 o 7 6 1 288.53 313.73 24.43 o 8 6 1 8.53 9.16 29.11 o 9 6 1 14.53 -12.32 30.39 o 10 6 1 1.80 0.94 35.23 o 11 6 1 142.21 46.18 52.83 o 12 6 1 1.66 -7.50 58.35 o -12 7 1 1.78 8.97 49.22 o -11 7 1 0.01 -21.86 43.95 o -10 7 1 34.70 29.98 50.30 o -9 7 1 34.33 20.19 31.79 o -8 7 1 88.46 119.12 31.11 o -7 7 1 1.97 -18.02 28.65 o -6 7 1 34.98 46.07 46.46 o -5 7 1 0.85 10.71 17.58 o -4 7 1 461.46 472.55 37.52 o -3 7 1 1121.21 1063.98 73.24 o -2 7 1 43.08 43.67 15.18 o -1 7 1 145.53 133.15 14.02 o 0 7 1 18.66 18.28 10.83 o 1 7 1 8.66 7.93 10.52 o 2 7 1 108.30 77.78 20.38 o 3 7 1 72.88 55.99 13.56 o 4 7 1 323.05 371.08 27.52 o 5 7 1 84.39 105.03 21.18 o 6 7 1 297.26 318.40 58.74 o 7 7 1 18.44 1.74 22.36 o 8 7 1 187.86 205.78 36.74 o 9 7 1 0.15 23.91 32.40 o 10 7 1 35.79 67.32 37.89 o 11 7 1 4.23 -52.82 52.82 o 12 7 1 1.50 -59.40 59.40 o -12 8 1 0.24 60.94 93.16 o -11 8 1 3.16 -21.99 58.49 o -10 8 1 8.74 -22.49 54.15 o -9 8 1 9.93 -27.13 33.63 o -8 8 1 5.00 9.49 37.23 o -7 8 1 16.19 11.36 26.43 o -6 8 1 0.06 20.90 28.28 o -5 8 1 481.30 484.92 39.98 o -4 8 1 208.62 175.75 23.75 o -3 8 1 46.46 53.42 17.73 o -2 8 1 384.61 442.01 36.14 o -1 8 1 24.03 44.63 16.34 o 0 8 1 2934.15 2749.72 154.66 o 1 8 1 209.50 219.30 19.14 o 2 8 1 84.13 100.69 27.86 o 3 8 1 38.43 37.52 17.16 o 4 8 1 0.00 -15.51 17.58 o 5 8 1 0.08 9.13 19.44 o 6 8 1 21.97 13.78 22.11 o 7 8 1 41.09 48.49 28.83 o 8 8 1 1.03 50.85 33.06 o 9 8 1 9.81 25.96 34.43 o 10 8 1 66.54 81.85 41.69 o 11 8 1 17.44 7.92 57.58 o 12 8 1 3.12 -40.35 63.04 o -12 9 1 0.10 122.44 102.76 o -11 9 1 25.59 70.12 64.24 o -10 9 1 10.30 40.07 59.82 o -9 9 1 0.24 -6.63 41.64 o -8 9 1 14.29 41.05 31.81 o -7 9 1 52.19 40.20 28.60 o -6 9 1 2.04 -4.03 22.12 o -5 9 1 30.81 37.02 21.64 o -4 9 1 35.05 53.69 20.96 o -3 9 1 94.65 58.12 20.89 o -2 9 1 56.36 56.64 20.77 o -1 9 1 1.59 -8.35 17.55 o 0 9 1 91.39 83.23 20.04 o 1 9 1 1259.10 1290.53 88.12 o 2 9 1 150.94 134.80 21.03 o 3 9 1 12.37 7.48 18.93 o 4 9 1 0.23 -4.00 18.29 o 5 9 1 37.29 51.82 21.85 o 6 9 1 24.94 52.01 23.69 o 7 9 1 14.83 2.41 29.69 o 8 9 1 3.55 58.93 34.57 o 9 9 1 37.49 80.11 39.71 o 10 9 1 6.45 -15.53 41.39 o 11 9 1 0.05 9.95 63.81 o -11 10 1 0.66 -33.06 63.95 o -10 10 1 68.34 70.34 63.61 o -9 10 1 10.02 16.99 65.32 o -8 10 1 0.94 -27.07 37.62 o -7 10 1 2.26 1.54 30.73 o -6 10 1 16.17 13.48 37.69 o -5 10 1 25.98 56.57 23.53 o -4 10 1 497.90 503.41 52.07 o -3 10 1 29.60 38.88 23.43 o -2 10 1 1.57 -19.98 19.98 o -1 10 1 30.88 36.68 27.98 o 0 10 1 121.82 144.93 38.58 o 1 10 1 360.25 363.63 44.47 o 2 10 1 951.05 863.04 79.35 o 3 10 1 231.44 223.39 27.62 o 4 10 1 16.63 39.46 21.78 o 5 10 1 92.97 61.05 23.71 o 6 10 1 149.99 157.71 28.93 o 7 10 1 0.85 270.65 237.63 o 8 10 1 186.10 195.88 42.37 o 9 10 1 15.09 -38.91 38.91 o 10 10 1 7.45 28.47 47.51 o 11 10 1 6.17 -25.15 64.37 o -10 11 1 70.23 8.69 65.22 o -9 11 1 69.58 44.96 48.58 o -8 11 1 3.19 -36.21 37.42 o -7 11 1 0.18 -1.68 56.88 o -6 11 1 21.66 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