#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224521.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_2224521_Fobs loop_ _publ_author_name 'Xu, Ying-Ming' 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; 2,2'-[Ethylenebis(azanediylmethylene)]diphenol ; _journal_coeditor_code XU2679 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3151 _journal_volume 65 _journal_year 2009 _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 96.318 _cell_angle_gamma 90.000 _cell_length_a 15.2627 _cell_length_b 4.8599 _cell_length_c 9.7695 _exptl_crystal_F_000 292.00 _reflns_d_resolution_high 0.7719 _[local]_cod_data_source_file xu2679Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 105.79 _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 3 0 0 6.55 7.90 0.71 o 4 0 0 1325.28 1230.11 75.77 o 5 0 0 319.19 252.24 5.86 o 6 0 0 129.82 112.45 5.37 o 7 0 0 897.95 876.10 47.64 o 8 0 0 97.83 95.12 2.75 o 9 0 0 12.72 12.06 1.20 o 10 0 0 84.51 81.86 3.28 o 11 0 0 328.05 287.61 13.14 o 12 0 0 307.86 290.31 14.91 o 13 0 0 0.14 0.01 0.69 o 14 0 0 344.95 344.51 12.22 o 15 0 0 7.07 9.08 2.52 o 16 0 0 9.67 13.31 3.00 o 17 0 0 9.13 11.69 3.18 o 18 0 0 0.05 2.32 2.49 o 19 0 0 0.61 1.22 1.76 o 1 1 0 233.66 233.86 6.18 o 2 1 0 15.76 13.07 0.76 o 3 1 0 2.99 2.55 0.47 o 4 1 0 119.00 102.62 3.19 o 5 1 0 109.52 100.37 2.04 o 6 1 0 437.04 446.36 7.14 o 7 1 0 164.41 156.26 3.36 o 8 1 0 56.03 54.80 1.60 o 9 1 0 27.99 28.66 1.54 o 10 1 0 0.11 -0.28 0.54 o 11 1 0 0.11 0.54 0.92 o 12 1 0 234.18 221.89 5.05 o 13 1 0 0.61 -0.22 0.59 o 14 1 0 59.16 61.18 2.59 o 15 1 0 0.31 -0.15 0.70 o 16 1 0 0.23 0.38 0.75 o 17 1 0 0.01 0.86 1.30 o 18 1 0 2.38 3.36 1.33 o 19 1 0 1.11 3.08 1.50 o 0 2 0 278.36 246.79 16.65 o 1 2 0 0.04 0.41 0.61 o 2 2 0 276.45 279.86 5.29 o 3 2 0 0.14 0.37 0.50 o 4 2 0 35.65 33.85 1.58 o 5 2 0 16.97 16.05 1.27 o 6 2 0 1304.03 1337.65 22.02 o 7 2 0 3.70 2.96 0.87 o 8 2 0 390.26 407.27 7.59 o 9 2 0 115.43 103.33 3.01 o 10 2 0 29.98 29.81 1.70 o 11 2 0 1.47 1.96 0.86 o 12 2 0 31.49 31.98 2.06 o 13 2 0 105.95 110.09 3.77 o 14 2 0 0.04 -0.15 0.85 o 15 2 0 4.62 5.06 1.50 o 16 2 0 2.26 3.09 1.53 o 17 2 0 12.68 15.69 2.15 o 18 2 0 4.63 8.76 1.81 o 1 3 0 59.55 58.11 2.59 o 2 3 0 67.92 67.22 3.26 o 3 3 0 1.87 2.41 1.12 o 4 3 0 39.94 45.11 2.40 o 5 3 0 15.12 15.64 1.65 o 6 3 0 0.04 -0.03 0.60 o 7 3 0 33.97 37.24 2.22 o 8 3 0 45.24 46.74 2.70 o 9 3 0 4.13 4.95 1.56 o 10 3 0 11.99 12.19 2.21 o 11 3 0 0.03 0.18 1.00 o 12 3 0 0.00 -0.41 0.98 o 13 3 0 8.64 7.43 1.83 o 14 3 0 0.47 0.61 1.18 o 15 3 0 0.54 5.75 2.16 o 16 3 0 4.01 5.40 2.03 o 17 3 0 0.81 3.88 1.93 o 0 4 0 14.64 14.56 3.14 o 1 4 0 3.01 2.97 1.56 o 2 4 0 1.80 1.32 1.22 o 3 4 0 38.99 42.09 3.00 o 4 4 0 83.98 84.63 4.35 o 5 4 0 57.78 64.28 3.24 o 6 4 0 14.15 13.17 1.94 o 7 4 0 23.97 27.91 2.50 o 8 4 0 15.64 17.43 2.15 o 9 4 0 4.55 2.68 1.51 o 10 4 0 33.90 15.58 10.04 o 11 4 0 1.89 1.49 1.67 o 12 4 0 5.17 2.58 1.71 o 13 4 0 0.26 0.54 1.53 o 14 4 0 3.02 2.71 1.66 o 15 4 0 0.00 1.66 1.66 o 1 5 0 2.28 0.99 1.65 o 2 5 0 0.19 0.56 1.20 o 3 5 0 0.77 0.70 1.53 o 4 5 0 28.06 37.50 3.91 o 5 5 0 16.15 10.08 3.46 o 6 5 0 1.35 1.37 1.39 o 7 5 0 40.43 42.95 5.75 o 8 5 0 14.11 8.25 4.15 o 9 5 0 1.97 1.13 1.58 o 10 5 0 2.01 1.25 1.82 o 11 5 0 2.14 0.94 1.76 o 0 6 0 0.28 -0.66 2.00 o 1 6 0 0.18 -0.37 2.00 o 2 6 0 0.90 0.95 1.71 o 3 6 0 4.60 7.08 3.44 o 4 6 0 25.40 28.31 4.40 o 5 6 0 0.63 3.09 2.19 o -19 1 1 3.86 5.61 1.59 o -18 1 1 11.39 12.84 3.15 o -17 1 1 0.33 0.58 0.88 o -16 1 1 0.84 2.53 0.96 o -15 1 1 23.87 26.28 2.08 o -14 1 1 37.18 45.79 3.11 o -13 1 1 5.74 6.89 1.25 o -12 1 1 124.09 121.67 3.34 o -11 1 1 14.53 13.18 1.34 o -10 1 1 87.28 79.03 3.13 o -9 1 1 285.56 296.33 6.31 o -8 1 1 104.10 91.65 2.33 o -7 1 1 296.49 312.79 4.51 o -6 1 1 44.24 43.47 1.18 o -5 1 1 124.36 106.34 2.54 o -4 1 1 185.95 167.17 4.08 o -3 1 1 148.62 129.20 2.00 o -2 1 1 144.52 133.84 1.96 o -1 1 1 11192.55 12757.55 296.82 o 0 1 1 70.26 74.23 1.90 o 1 1 1 758.38 729.96 10.11 o 2 1 1 535.36 484.71 18.42 o 3 1 1 26.52 23.34 0.88 o 4 1 1 65.56 58.41 1.45 o 5 1 1 591.95 629.79 8.56 o 6 1 1 88.61 86.02 2.18 o 7 1 1 347.21 385.60 6.14 o 8 1 1 4.63 5.38 0.87 o 9 1 1 8.98 7.52 1.50 o 10 1 1 31.97 27.96 1.93 o 11 1 1 79.34 77.26 2.95 o 12 1 1 43.66 43.45 2.80 o 13 1 1 373.74 365.60 8.62 o 14 1 1 0.58 0.89 1.05 o 15 1 1 0.08 0.79 1.13 o 16 1 1 8.85 11.88 1.44 o 17 1 1 0.04 0.73 0.98 o 18 1 1 2.88 4.26 1.66 o 19 1 1 2.86 9.19 1.85 o -18 2 1 0.26 2.23 1.18 o -17 2 1 2.40 2.48 1.10 o -16 2 1 0.11 -0.75 0.79 o -15 2 1 11.25 8.48 2.06 o -14 2 1 27.34 24.38 2.30 o -13 2 1 165.94 158.75 4.41 o -12 2 1 42.37 42.76 2.20 o -11 2 1 24.14 23.94 1.73 o -10 2 1 19.13 20.24 1.34 o -9 2 1 31.61 28.58 1.50 o -8 2 1 296.65 279.73 5.79 o -7 2 1 90.10 89.17 2.68 o -6 2 1 37.52 37.85 1.97 o -5 2 1 16.90 15.44 1.71 o -4 2 1 55.09 51.22 2.30 o -3 2 1 90.97 87.97 2.03 o -2 2 1 10.96 10.74 1.02 o -1 2 1 875.87 917.83 15.81 o 0 2 1 36.54 36.23 1.98 o 1 2 1 163.31 147.26 3.13 o 2 2 1 11.77 12.91 2.45 o 3 2 1 300.31 301.92 8.81 o 4 2 1 3.04 4.49 0.81 o 5 2 1 6.69 9.51 0.91 o 6 2 1 219.49 222.86 4.87 o 7 2 1 4.76 3.15 0.97 o 8 2 1 64.13 62.27 2.60 o 9 2 1 95.28 95.57 2.77 o 10 2 1 1.50 0.74 0.67 o 11 2 1 2.61 4.05 0.99 o 12 2 1 0.00 -0.12 0.76 o 13 2 1 0.69 0.21 0.92 o 14 2 1 2.49 2.95 1.44 o 15 2 1 4.99 8.04 1.73 o 16 2 1 0.02 0.90 1.07 o 17 2 1 1.84 5.55 2.09 o 18 2 1 0.04 -0.69 1.75 o -17 3 1 9.54 17.13 2.12 o -16 3 1 0.00 -0.48 1.23 o -15 3 1 0.81 2.36 1.19 o -14 3 1 19.99 19.29 1.75 o -13 3 1 3.57 2.62 1.40 o -12 3 1 8.13 7.26 1.36 o -11 3 1 16.79 18.38 2.09 o -10 3 1 21.21 20.97 1.95 o -9 3 1 0.54 0.75 1.14 o -8 3 1 23.70 24.14 2.05 o -7 3 1 33.58 31.93 1.97 o -6 3 1 58.87 57.93 2.34 o -5 3 1 15.59 19.35 1.70 o -4 3 1 70.43 65.63 2.67 o -3 3 1 8.15 7.05 1.14 o -2 3 1 24.22 22.25 1.63 o -1 3 1 175.34 169.73 4.76 o 0 3 1 163.23 180.28 5.50 o 1 3 1 201.78 224.06 12.28 o 2 3 1 35.95 33.17 2.43 o 3 3 1 153.00 147.19 4.88 o 4 3 1 162.05 164.98 4.91 o 5 3 1 154.34 162.32 4.78 o 6 3 1 1.21 1.77 0.92 o 7 3 1 178.66 178.41 6.40 o 8 3 1 79.98 71.98 3.46 o 9 3 1 20.72 23.00 2.54 o 10 3 1 1.56 1.53 1.40 o 11 3 1 83.86 84.20 4.57 o 12 3 1 8.77 10.06 2.09 o 13 3 1 45.74 48.62 3.26 o 14 3 1 1.80 1.54 1.62 o 15 3 1 0.86 2.40 1.67 o 16 3 1 4.12 7.68 2.11 o 17 3 1 1.42 6.50 2.13 o -15 4 1 0.04 0.64 1.29 o -14 4 1 0.00 1.85 1.60 o -13 4 1 8.91 8.83 2.52 o -12 4 1 0.42 -0.46 1.16 o -11 4 1 14.11 6.98 3.05 o -10 4 1 6.73 3.26 3.23 o -9 4 1 30.34 37.01 3.11 o -8 4 1 47.01 51.64 3.20 o -7 4 1 24.06 21.73 3.46 o -6 4 1 73.53 85.81 4.15 o -5 4 1 11.34 13.11 2.41 o -4 4 1 3.83 3.81 1.67 o -3 4 1 5.06 4.54 1.67 o -2 4 1 0.21 0.32 1.00 o -1 4 1 20.55 17.53 2.86 o 0 4 1 24.58 30.99 2.76 o 1 4 1 77.26 78.24 3.88 o 2 4 1 4.03 0.67 1.86 o 3 4 1 7.62 9.11 1.94 o 4 4 1 22.41 24.74 3.06 o 5 4 1 56.84 60.99 3.38 o 6 4 1 18.44 18.68 2.47 o 7 4 1 9.05 10.88 2.22 o 8 4 1 2.56 2.18 1.32 o 9 4 1 0.80 1.01 1.37 o 10 4 1 0.28 0.67 1.26 o 11 4 1 0.90 1.17 1.34 o 12 4 1 10.23 4.50 2.15 o 13 4 1 0.31 -0.23 1.24 o 14 4 1 0.10 0.57 1.33 o -12 5 1 0.59 3.70 2.65 o -11 5 1 3.08 2.99 2.10 o -10 5 1 0.00 0.50 1.35 o -9 5 1 2.33 0.24 1.27 o -8 5 1 16.11 10.12 5.04 o -7 5 1 15.28 8.83 3.33 o -6 5 1 25.32 17.00 5.62 o -5 5 1 66.40 90.10 6.48 o -4 5 1 13.91 16.97 3.05 o -3 5 1 0.00 0.83 1.39 o -2 5 1 0.86 0.79 1.44 o -1 5 1 0.73 0.25 1.38 o 0 5 1 0.05 0.51 1.26 o 1 5 1 0.35 1.83 2.75 o 2 5 1 31.47 38.98 5.36 o 3 5 1 66.40 83.55 6.30 o 4 5 1 0.11 -0.95 1.49 o 5 5 1 29.52 34.12 3.69 o 6 5 1 0.05 -0.91 1.49 o 7 5 1 27.01 23.74 7.56 o 8 5 1 0.63 0.26 1.01 o 9 5 1 22.53 18.53 6.91 o 10 5 1 2.14 2.03 2.24 o 11 5 1 0.02 0.09 1.70 o -5 6 1 18.77 16.14 5.29 o -4 6 1 4.11 4.50 2.73 o -3 6 1 0.11 0.45 1.71 o -2 6 1 2.36 4.48 2.45 o -1 6 1 0.02 -0.95 1.66 o 0 6 1 3.40 3.60 2.44 o 1 6 1 0.35 1.42 1.80 o 2 6 1 2.35 2.63 2.36 o 3 6 1 5.28 7.36 2.63 o 4 6 1 0.12 2.11 2.77 o 5 6 1 0.46 0.33 1.58 o -19 0 2 22.70 40.79 5.41 o -18 0 2 1.75 0.45 1.50 o -17 0 2 5.98 4.34 4.92 o -16 0 2 5.39 7.54 2.22 o -15 0 2 68.07 84.32 4.42 o -14 0 2 52.25 56.49 4.41 o -13 0 2 37.31 34.89 3.94 o -12 0 2 16.10 15.84 1.27 o -11 0 2 83.06 77.36 2.81 o -10 0 2 181.39 183.58 3.80 o -9 0 2 7.89 7.14 0.89 o -8 0 2 850.19 878.48 15.70 o -7 0 2 163.65 174.34 4.91 o -6 0 2 50.34 54.60 1.28 o -5 0 2 320.03 312.92 4.62 o -4 0 2 575.55 515.80 7.09 o -3 0 2 495.32 462.46 14.19 o -2 0 2 7699.59 8307.88 262.29 o -1 0 2 5.88 3.54 0.75 o 0 0 2 346.14 349.28 9.63 o 1 0 2 4304.56 4453.65 93.44 o 2 0 2 5.48 5.02 0.36 o 3 0 2 55.46 53.76 3.77 o 4 0 2 506.28 519.53 13.25 o 5 0 2 0.97 -0.24 0.77 o 6 0 2 196.16 223.34 15.71 o 7 0 2 0.06 0.32 0.72 o 8 0 2 204.67 167.09 6.76 o 9 0 2 3.48 2.41 0.85 o 10 0 2 105.20 83.56 4.35 o 11 0 2 200.12 198.30 6.83 o 12 0 2 1362.93 1458.30 39.30 o 13 0 2 40.27 40.52 4.15 o 14 0 2 24.37 23.60 2.36 o 15 0 2 0.32 1.55 2.09 o 16 0 2 5.74 6.26 1.91 o 17 0 2 13.25 17.51 3.64 o 18 0 2 0.14 3.29 1.86 o 19 0 2 18.72 33.99 11.63 o -19 1 2 0.38 0.82 1.33 o -18 1 2 3.86 3.79 1.31 o -17 1 2 0.56 1.50 0.91 o -16 1 2 0.02 0.45 0.78 o -15 1 2 32.41 36.40 2.11 o -14 1 2 73.50 69.82 2.36 o -13 1 2 199.06 195.45 4.38 o -12 1 2 51.74 51.37 1.87 o -11 1 2 115.57 105.71 3.37 o -10 1 2 54.36 52.22 1.65 o -9 1 2 309.89 294.63 4.53 o -8 1 2 93.69 98.02 1.88 o -7 1 2 246.68 238.84 6.81 o -6 1 2 192.84 180.84 4.42 o -5 1 2 13.19 13.07 0.72 o -4 1 2 180.17 166.38 3.25 o -3 1 2 249.29 239.88 4.96 o -2 1 2 3434.65 3721.22 58.95 o -1 1 2 1980.97 2106.70 38.38 o 0 1 2 6653.39 7649.75 156.77 o 1 1 2 824.36 804.35 11.88 o 2 1 2 40.61 36.52 1.65 o 3 1 2 75.47 60.98 2.07 o 4 1 2 168.54 154.73 2.94 o 5 1 2 978.72 1001.85 15.95 o 6 1 2 1072.18 1047.04 31.71 o 7 1 2 99.41 85.89 2.74 o 8 1 2 0.18 0.09 0.34 o 9 1 2 14.39 15.57 1.53 o 10 1 2 42.32 41.90 1.75 o 11 1 2 0.18 0.25 0.92 o 12 1 2 166.76 186.35 5.16 o 13 1 2 9.57 11.13 1.94 o 14 1 2 11.45 12.53 2.22 o 15 1 2 1.11 1.50 0.92 o 16 1 2 7.86 12.20 1.70 o 17 1 2 0.00 0.27 0.80 o 18 1 2 0.01 1.08 1.36 o -18 2 2 1.38 -0.81 2.35 o -17 2 2 0.28 1.02 1.12 o -16 2 2 0.41 1.16 1.00 o -15 2 2 14.19 14.51 1.67 o -14 2 2 5.63 4.57 1.17 o -13 2 2 9.18 10.62 1.47 o -12 2 2 31.21 30.37 1.68 o -11 2 2 59.97 57.98 2.01 o -10 2 2 14.99 14.88 1.13 o -9 2 2 49.54 50.34 2.28 o -8 2 2 6.00 6.25 1.11 o -7 2 2 13.24 11.25 0.99 o -6 2 2 10.47 12.18 1.07 o -5 2 2 236.94 243.50 6.08 o -4 2 2 2.13 2.28 0.55 o -3 2 2 0.38 0.36 0.42 o -2 2 2 275.47 282.66 7.24 o -1 2 2 830.35 884.54 25.79 o 0 2 2 30.69 45.51 5.60 o 1 2 2 0.20 0.09 0.47 o 2 2 2 105.87 104.72 2.72 o 3 2 2 266.47 264.85 7.90 o 4 2 2 339.65 382.37 9.07 o 5 2 2 36.21 35.05 1.68 o 6 2 2 596.16 626.86 10.99 o 7 2 2 0.21 -0.11 0.52 o 8 2 2 1.38 1.16 1.06 o 9 2 2 0.53 0.24 0.67 o 10 2 2 34.32 25.19 2.09 o 11 2 2 0.50 0.31 0.92 o 12 2 2 0.22 0.77 1.37 o 13 2 2 1.84 2.25 1.71 o 14 2 2 1.43 1.51 1.45 o 15 2 2 2.79 3.34 1.42 o 16 2 2 1.40 3.30 1.86 o 17 2 2 0.44 0.99 2.22 o 18 2 2 15.78 32.28 3.71 o -17 3 2 0.00 3.06 2.01 o -16 3 2 0.59 2.02 1.32 o -15 3 2 0.01 0.95 1.26 o -14 3 2 12.56 12.60 1.66 o -13 3 2 0.03 1.04 0.80 o -12 3 2 3.27 2.69 0.97 o -11 3 2 25.46 28.51 2.29 o -10 3 2 39.80 42.86 2.29 o -9 3 2 8.71 5.15 1.95 o -8 3 2 30.85 33.65 2.19 o -7 3 2 290.53 295.01 7.36 o -6 3 2 114.46 116.32 3.31 o -5 3 2 34.67 32.30 1.94 o -4 3 2 29.65 25.77 1.77 o -3 3 2 6.37 5.11 1.38 o -2 3 2 9.63 10.00 1.49 o -1 3 2 10.05 13.01 1.55 o 0 3 2 56.67 58.47 3.55 o 1 3 2 8.42 8.98 1.74 o 2 3 2 39.97 44.33 2.38 o 3 3 2 35.09 33.99 2.41 o 4 3 2 216.26 220.99 5.84 o 5 3 2 0.50 1.20 0.92 o 6 3 2 55.10 59.98 2.98 o 7 3 2 34.42 35.36 2.85 o 8 3 2 59.59 60.76 4.22 o 9 3 2 2.50 1.88 1.36 o 10 3 2 0.12 0.01 0.83 o 11 3 2 8.51 6.33 1.55 o 12 3 2 1.52 1.25 0.98 o 13 3 2 4.03 0.71 0.99 o 14 3 2 13.59 8.88 5.63 o 15 3 2 0.02 0.01 1.11 o 16 3 2 0.02 -0.74 1.56 o -15 4 2 0.43 7.46 3.58 o -14 4 2 0.62 3.11 1.56 o -13 4 2 1.89 5.40 2.27 o -12 4 2 0.85 0.16 1.14 o -11 4 2 0.81 1.31 1.92 o -10 4 2 0.39 0.22 1.10 o -9 4 2 62.06 67.19 3.35 o -8 4 2 1.43 1.57 1.29 o -7 4 2 120.40 133.53 4.80 o -6 4 2 3.34 3.09 1.52 o -5 4 2 28.60 30.29 2.54 o -4 4 2 29.60 25.48 8.13 o -3 4 2 0.71 1.17 1.16 o -2 4 2 3.16 4.22 1.65 o -1 4 2 4.52 4.55 1.73 o 0 4 2 11.20 13.07 2.01 o 1 4 2 49.92 49.05 3.42 o 2 4 2 134.90 145.46 7.17 o 3 4 2 0.78 -0.33 1.19 o 4 4 2 8.01 9.18 1.85 o 5 4 2 35.78 44.85 2.93 o 6 4 2 0.50 -0.99 1.05 o 7 4 2 46.18 40.50 3.62 o 8 4 2 10.89 9.39 2.83 o 9 4 2 1.86 3.94 1.98 o 10 4 2 1.86 2.64 1.67 o 11 4 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