#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2208972.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_2208972_Fobs loop_ _publ_author_name 'Benson, Ronald E.' 'Roy, Tapashi G.' 'Dey, Benu K.' 'Barua, Kanak K.' 'Tiekink, Edward R. T.' _publ_section_title ; (E,E)-N,N'-Bis(1-phenylethylidene)ethylenediamine ; _journal_coeditor_code OM2012 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1971 _journal_page_last o1972 _journal_volume 62 _journal_year 2006 _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 105.713 _cell_angle_gamma 90.000 _cell_length_a 5.4713 _cell_length_b 14.1328 _cell_length_c 9.7392 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.7699 _[local]_cod_data_source_file om2012Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' _UTSA015' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.48 _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 0 100.52 111.38 2.44 o 4 0 0 4.74 3.86 0.41 o 6 0 0 26.31 27.41 1.50 o 1 1 0 2826.58 2752.32 9.07 o 2 1 0 0.72 0.46 0.07 o 3 1 0 90.95 78.96 1.91 o 4 1 0 12.83 15.98 0.53 o 5 1 0 16.50 15.98 1.04 o 6 1 0 18.86 19.98 0.72 o 1 2 0 1317.48 1301.14 6.56 o 2 2 0 6.01 5.34 0.14 o 3 2 0 94.75 104.50 2.59 o 4 2 0 13.32 11.63 0.29 o 5 2 0 10.55 9.87 1.04 o 6 2 0 64.90 69.22 4.23 o 1 3 0 20.00 16.21 0.61 o 2 3 0 1293.77 1427.04 5.35 o 3 3 0 142.13 146.93 4.13 o 4 3 0 4.92 3.93 0.17 o 5 3 0 8.94 9.10 1.16 o 6 3 0 90.05 95.00 3.92 o 0 4 0 1807.07 1680.15 14.38 o 1 4 0 38.82 36.82 0.74 o 2 4 0 673.52 755.83 7.08 o 3 4 0 396.55 443.69 5.38 o 4 4 0 20.33 19.40 0.61 o 5 4 0 6.15 5.88 0.63 o 6 4 0 31.25 33.53 1.84 o 1 5 0 42.07 38.27 1.26 o 2 5 0 185.64 187.14 2.83 o 3 5 0 1.44 0.49 0.11 o 4 5 0 2.58 2.57 0.39 o 5 5 0 8.31 8.14 0.68 o 6 5 0 45.25 41.53 5.20 o 0 6 0 59.27 63.41 3.42 o 1 6 0 168.08 169.33 2.56 o 2 6 0 68.80 85.13 2.59 o 3 6 0 33.98 31.43 1.73 o 4 6 0 3.00 6.23 0.31 o 5 6 0 3.42 2.97 0.35 o 6 6 0 5.72 7.53 0.86 o 1 7 0 1.76 1.87 0.33 o 2 7 0 25.30 25.15 0.89 o 3 7 0 7.81 3.85 0.17 o 4 7 0 330.56 271.12 7.78 o 5 7 0 24.31 19.15 2.22 o 6 7 0 1.28 1.79 0.49 o 0 8 0 1.38 0.75 0.52 o 1 8 0 101.16 93.05 3.96 o 2 8 0 13.89 14.12 0.66 o 3 8 0 7.28 7.16 0.58 o 4 8 0 21.34 14.10 1.06 o 5 8 0 2.46 1.05 0.30 o 6 8 0 27.91 25.82 1.50 o 1 9 0 74.61 62.36 1.72 o 2 9 0 41.82 44.03 2.20 o 3 9 0 41.70 45.49 1.61 o 4 9 0 0.56 1.02 0.13 o 5 9 0 42.32 40.44 1.79 o 0 10 0 133.46 141.79 6.27 o 1 10 0 17.71 21.75 0.72 o 2 10 0 124.00 128.10 2.71 o 3 10 0 4.55 4.04 0.43 o 4 10 0 14.67 13.94 0.74 o 5 10 0 0.34 0.49 0.20 o 1 11 0 7.35 8.45 0.27 o 2 11 0 61.24 62.63 1.75 o 3 11 0 16.92 16.41 1.19 o 4 11 0 40.50 40.69 2.08 o 5 11 0 4.21 5.62 0.40 o 0 12 0 83.05 81.09 2.28 o 1 12 0 19.88 20.80 0.61 o 2 12 0 68.51 67.10 1.05 o 3 12 0 155.12 157.14 2.91 o 4 12 0 0.26 0.74 0.27 o 5 12 0 3.96 2.54 0.29 o 1 13 0 163.58 164.57 2.64 o 2 13 0 67.18 70.06 1.16 o 3 13 0 0.02 0.62 0.20 o 4 13 0 47.36 46.35 0.97 o 0 14 0 1042.71 1120.98 10.16 o 1 14 0 90.80 90.65 1.55 o 2 14 0 0.25 0.28 0.16 o 3 14 0 6.91 6.25 0.26 o 4 14 0 27.60 29.35 0.92 o 1 15 0 0.05 0.66 0.15 o 2 15 0 42.58 43.17 1.06 o 3 15 0 3.04 2.95 0.23 o 0 16 0 131.60 127.55 2.74 o 1 16 0 54.59 53.51 1.51 o 2 16 0 10.49 9.54 0.67 o 3 16 0 15.30 15.12 0.61 o 1 17 0 15.58 14.45 0.46 o 2 17 0 157.21 171.63 4.72 o 0 18 0 8.46 7.65 0.94 o 1 18 0 0.01 0.44 0.30 o -5 0 1 300.35 319.95 16.90 o -3 0 1 0.04 0.46 0.15 o -1 0 1 3691.24 3412.55 13.69 o 1 0 1 52.89 49.91 2.89 o 3 0 1 367.03 391.04 10.10 o 5 0 1 13.11 12.89 0.64 o -6 1 1 5.41 2.99 0.31 o -5 1 1 140.75 152.41 2.72 o -4 1 1 33.45 30.52 0.72 o -3 1 1 55.37 62.29 1.49 o -2 1 1 349.94 346.53 1.79 o -1 1 1 3.36 2.82 0.08 o 0 1 1 133.10 123.77 0.78 o 1 1 1 1016.28 1053.88 9.14 o 2 1 1 1193.03 1316.40 31.12 o 3 1 1 459.35 501.81 7.21 o 4 1 1 81.72 79.89 3.17 o 5 1 1 2.11 2.86 0.25 o 6 1 1 7.11 7.97 0.36 o -6 2 1 3.71 3.80 0.81 o -5 2 1 7.80 7.58 0.33 o -4 2 1 0.04 0.19 0.07 o -3 2 1 81.70 74.35 1.37 o -2 2 1 195.38 191.05 1.68 o -1 2 1 202.62 209.16 1.42 o 0 2 1 784.99 791.66 4.66 o 1 2 1 12205.42 11518.10 182.79 o 2 2 1 319.93 342.66 2.22 o 3 2 1 357.49 403.76 5.83 o 4 2 1 38.29 47.83 2.88 o 5 2 1 6.68 5.08 0.31 o 6 2 1 21.27 22.85 0.74 o -6 3 1 193.91 202.19 4.96 o -5 3 1 37.43 38.72 0.84 o -4 3 1 0.37 0.43 0.08 o -3 3 1 116.77 136.44 3.68 o -2 3 1 107.76 112.90 1.64 o -1 3 1 134.22 138.81 1.55 o 0 3 1 4373.85 4091.11 19.72 o 1 3 1 4153.70 4275.27 68.50 o 2 3 1 54.22 56.43 2.16 o 3 3 1 0.33 0.47 0.14 o 4 3 1 71.29 76.34 2.30 o 5 3 1 0.14 0.16 0.12 o 6 3 1 8.45 9.16 0.58 o -6 4 1 28.99 29.70 2.34 o -5 4 1 0.17 0.41 0.07 o -4 4 1 2.72 3.86 0.14 o -3 4 1 0.73 0.52 0.08 o -2 4 1 79.59 92.25 1.78 o -1 4 1 59.01 55.53 1.41 o 0 4 1 59.29 65.34 1.53 o 1 4 1 14.62 14.66 0.58 o 2 4 1 64.49 72.54 2.03 o 3 4 1 0.22 0.93 0.11 o 4 4 1 107.67 102.29 2.69 o 5 4 1 48.59 42.50 2.14 o 6 4 1 0.03 0.28 0.15 o -6 5 1 25.52 24.11 1.70 o -5 5 1 11.23 12.03 0.41 o -4 5 1 0.07 0.30 0.09 o -3 5 1 267.12 284.69 5.37 o -2 5 1 84.69 91.49 2.21 o -1 5 1 769.54 816.80 6.71 o 0 5 1 300.70 285.93 3.89 o 1 5 1 0.00 0.08 0.11 o 2 5 1 50.73 55.22 1.55 o 3 5 1 21.11 24.39 0.92 o 4 5 1 2.68 1.64 0.11 o 5 5 1 84.58 74.16 2.08 o 6 5 1 2.37 1.86 0.31 o -6 6 1 0.08 0.25 0.20 o -5 6 1 26.49 28.19 1.33 o -4 6 1 121.21 119.15 3.57 o -3 6 1 0.24 0.77 0.10 o -2 6 1 348.15 380.36 3.53 o -1 6 1 651.91 686.36 5.08 o 0 6 1 11.07 11.46 0.41 o 1 6 1 30.55 36.49 1.47 o 2 6 1 90.17 76.51 3.09 o 3 6 1 1.25 1.81 0.10 o 4 6 1 3.71 4.60 0.27 o 5 6 1 37.50 30.24 1.85 o 6 6 1 31.99 30.13 1.24 o -6 7 1 0.07 0.72 0.71 o -5 7 1 111.20 103.86 3.38 o -4 7 1 2.17 5.61 0.32 o -3 7 1 1.05 1.64 0.11 o -2 7 1 7.77 4.62 0.16 o -1 7 1 663.98 712.30 5.84 o 0 7 1 0.76 0.93 0.19 o 1 7 1 377.99 384.37 4.85 o 2 7 1 0.22 1.43 0.13 o 3 7 1 25.31 25.22 0.76 o 4 7 1 7.08 7.09 0.46 o 5 7 1 1.55 0.98 0.17 o 6 7 1 3.81 4.02 0.40 o -6 8 1 0.10 0.45 0.23 o -5 8 1 5.14 2.32 0.21 o -4 8 1 6.02 5.28 0.26 o -3 8 1 1.64 0.85 0.06 o -2 8 1 4.49 5.10 0.31 o -1 8 1 193.49 208.46 5.94 o 0 8 1 0.22 1.44 0.62 o 1 8 1 43.20 38.75 1.19 o 2 8 1 9.81 11.45 0.75 o 3 8 1 8.69 9.46 0.40 o 4 8 1 7.56 7.81 0.37 o 5 8 1 26.36 25.46 0.77 o -6 9 1 6.05 6.18 0.45 o -5 9 1 11.68 10.21 0.49 o -4 9 1 10.29 7.37 0.55 o -3 9 1 252.46 218.19 5.79 o -2 9 1 1.05 0.71 0.19 o -1 9 1 10.63 11.45 0.46 o 0 9 1 2.32 3.49 0.27 o 1 9 1 1.07 2.10 0.15 o 2 9 1 79.55 83.85 2.63 o 3 9 1 8.32 10.06 0.42 o 4 9 1 4.37 3.88 0.20 o 5 9 1 78.02 73.43 2.18 o -5 10 1 21.93 18.58 1.01 o -4 10 1 65.10 53.60 1.85 o -3 10 1 1.36 4.49 0.28 o -2 10 1 218.81 206.42 8.69 o -1 10 1 151.25 152.87 4.63 o 0 10 1 3.39 3.83 0.18 o 1 10 1 36.76 26.45 0.83 o 2 10 1 23.88 24.00 0.65 o 3 10 1 0.00 0.11 0.13 o 4 10 1 79.07 80.61 2.07 o 5 10 1 0.14 0.77 0.17 o -5 11 1 12.99 12.89 0.67 o -4 11 1 1.51 1.78 0.21 o -3 11 1 63.68 58.72 1.35 o -2 11 1 16.05 17.14 0.63 o -1 11 1 83.08 80.49 2.40 o 0 11 1 132.70 125.84 2.62 o 1 11 1 385.79 372.01 13.54 o 2 11 1 76.76 73.22 2.09 o 3 11 1 4.37 3.44 0.19 o 4 11 1 34.87 36.52 1.00 o 5 11 1 0.00 0.66 0.32 o -5 12 1 13.90 19.69 0.73 o -4 12 1 28.24 30.86 1.03 o -3 12 1 32.12 30.40 0.84 o -2 12 1 33.83 31.03 1.25 o -1 12 1 18.32 18.58 0.57 o 0 12 1 4.87 4.82 0.19 o 1 12 1 443.43 434.50 11.40 o 2 12 1 13.44 14.95 0.50 o 3 12 1 60.57 59.73 1.35 o 4 12 1 9.77 9.56 0.45 o -4 13 1 1.42 1.42 0.23 o -3 13 1 13.79 11.84 0.42 o -2 13 1 3.65 4.89 0.36 o -1 13 1 38.02 36.28 0.85 o 0 13 1 251.87 277.87 5.57 o 1 13 1 16.34 15.96 0.45 o 2 13 1 40.59 38.78 0.85 o 3 13 1 15.52 14.28 0.57 o 4 13 1 0.15 0.37 0.19 o -4 14 1 9.72 9.39 0.40 o -3 14 1 0.50 0.78 0.28 o -2 14 1 70.45 69.61 2.29 o -1 14 1 285.77 286.08 5.16 o 0 14 1 77.05 76.28 1.46 o 1 14 1 25.81 27.63 1.25 o 2 14 1 6.11 5.25 0.22 o 3 14 1 14.12 17.34 0.51 o 4 14 1 19.79 21.38 0.74 o -4 15 1 0.54 0.89 0.26 o -3 15 1 68.20 71.55 1.95 o -2 15 1 0.02 0.24 0.18 o -1 15 1 47.02 48.24 1.18 o 0 15 1 3.25 2.84 0.20 o 1 15 1 141.92 144.71 3.00 o 2 15 1 7.49 9.04 0.44 o 3 15 1 124.97 139.04 3.36 o -3 16 1 6.41 8.36 0.34 o -2 16 1 30.89 32.10 0.89 o -1 16 1 6.11 6.60 0.23 o 0 16 1 102.78 99.62 1.73 o 1 16 1 206.53 200.92 5.18 o 2 16 1 17.12 16.17 0.50 o 3 16 1 1.79 2.59 0.25 o -2 17 1 3.72 3.83 0.30 o -1 17 1 53.66 52.90 1.55 o 0 17 1 38.57 34.22 1.01 o 1 17 1 63.44 62.56 2.03 o 2 17 1 25.77 29.35 1.04 o -1 18 1 2.49 2.68 0.21 o 0 18 1 1.07 1.05 0.14 o 1 18 1 19.53 20.80 0.61 o -6 0 2 1047.02 1080.34 29.90 o -4 0 2 14.07 14.21 0.57 o -2 0 2 780.97 764.31 4.20 o 0 0 2 691.00 664.25 3.29 o 2 0 2 119.09 124.61 7.80 o 4 0 2 337.91 341.72 18.33 o 6 0 2 3.42 2.06 0.22 o -7 1 2 50.78 55.06 2.68 o -6 1 2 86.64 86.32 3.97 o -5 1 2 189.68 195.06 3.94 o -4 1 2 170.65 164.20 3.20 o -3 1 2 65.42 62.57 1.53 o -2 1 2 468.16 466.83 2.12 o -1 1 2 47.58 48.10 0.96 o 0 1 2 16.77 17.22 0.39 o 1 1 2 13.96 8.83 0.19 o 2 1 2 213.66 219.00 2.42 o 3 1 2 18.31 20.32 0.62 o 4 1 2 151.11 157.14 4.03 o 5 1 2 29.60 35.69 0.78 o 6 1 2 0.12 0.50 0.33 o -7 2 2 19.20 23.14 1.05 o -6 2 2 35.06 34.50 1.65 o -5 2 2 185.38 202.06 4.50 o -4 2 2 55.79 53.51 1.03 o -3 2 2 95.83 98.34 1.99 o -2 2 2 76.01 80.24 1.37 o -1 2 2 8.64 10.68 0.25 o 0 2 2 3524.75 3383.49 18.54 o 1 2 2 1455.58 1485.05 5.97 o 2 2 2 11.33 11.95 0.37 o 3 2 2 300.24 324.55 7.62 o 4 2 2 49.34 51.01 1.34 o 5 2 2 39.90 39.35 1.80 o 6 2 2 40.04 39.71 1.78 o -6 3 2 7.70 7.26 0.56 o -5 3 2 11.31 11.12 0.30 o -4 3 2 44.42 53.03 1.05 o -3 3 2 76.32 70.26 1.58 o -2 3 2 147.90 148.86 2.20 o -1 3 2 266.27 239.99 1.50 o 0 3 2 655.74 653.53 5.47 o 1 3 2 61.49 63.31 2.01 o 2 3 2 161.02 160.81 2.26 o 3 3 2 51.42 55.95 2.21 o 4 3 2 2.12 2.51 0.21 o 5 3 2 1.27 1.34 0.28 o 6 3 2 49.49 53.50 2.27 o -6 4 2 21.22 19.14 1.21 o -5 4 2 23.86 22.06 0.61 o -4 4 2 284.60 317.27 7.28 o -3 4 2 172.66 197.58 4.10 o -2 4 2 2.62 2.38 0.08 o -1 4 2 113.29 108.53 1.90 o 0 4 2 7.08 5.96 0.17 o 1 4 2 578.79 607.83 6.79 o 2 4 2 1082.26 1206.25 15.12 o 3 4 2 139.04 146.81 5.06 o 4 4 2 19.70 18.04 0.47 o 5 4 2 0.95 0.95 0.31 o 6 4 2 9.35 8.47 0.54 o -6 5 2 21.13 23.08 1.86 o -5 5 2 29.39 29.96 0.76 o -4 5 2 50.35 54.63 1.24 o -3 5 2 61.80 68.35 1.35 o -2 5 2 170.28 180.74 2.90 o -1 5 2 316.21 327.18 3.32 o 0 5 2 833.42 898.27 6.74 o 1 5 2 1200.41 1273.88 18.51 o 2 5 2 1896.61 2022.74 31.85 o 3 5 2 45.82 53.91 1.62 o 4 5 2 0.00 0.29 0.18 o 5 5 2 26.72 24.90 2.15 o 6 5 2 14.95 12.75 0.74 o -6 6 2 0.59 1.38 0.21 o -5 6 2 28.66 29.10 0.65 o -4 6 2 16.80 14.08 0.36 o -3 6 2 0.90 1.31 0.11 o -2 6 2 116.04 130.53 2.10 o -1 6 2 27.12 32.32 1.17 o 0 6 2 79.29 86.42 1.86 o 1 6 2 149.35 175.68 14.39 o 2 6 2 67.12 74.90 4.75 o 3 6 2 18.22 17.92 0.53 o 4 6 2 16.13 16.24 0.73 o 5 6 2 29.19 18.64 1.30 o 6 6 2 4.25 4.01 0.65 o -6 7 2 0.11 0.65 0.23 o -5 7 2 1.12 0.98 0.17 o -4 7 2 0.01 0.49 0.11 o -3 7 2 11.99 11.49 0.41 o -2 7 2 624.03 669.54 7.19 o -1 7 2 224.86 227.27 3.14 o 0 7 2 69.04 74.14 1.65 o 1 7 2 43.72 44.58 3.62 o 2 7 2 0.13 0.46 0.17 o 3 7 2 16.16 17.47 0.83 o 4 7 2 3.29 2.40 0.11 o 5 7 2 9.05 7.39 0.69 o -6 8 2 1.05 1.16 0.25 o -5 8 2 11.47 10.74 0.57 o -4 8 2 1.21 2.50 0.17 o -3 8 2 1.36 1.06 0.13 o -2 8 2 195.48 211.18 3.96 o -1 8 2 24.95 24.99 0.64 o 0 8 2 767.85 826.59 10.92 o 1 8 2 148.60 149.91 5.21 o 2 8 2 40.87 36.66 1.37 o 3 8 2 25.33 25.28 0.86 o 4 8 2 11.29 11.09 0.31 o 5 8 2 19.22 18.65 1.22 o -6 9 2 12.87 15.93 0.67 o -5 9 2 15.97 15.01 1.23 o -4 9 2 16.94 11.17 0.47 o -3 9 2 110.89 87.82 2.06 o -2 9 2 35.20 32.22 0.88 o -1 9 2 297.71 318.80 6.88 o 0 9 2 14.98 17.50 0.60 o 1 9 2 16.74 11.80 0.41 o 2 9 2 763.80 803.76 13.43 o 3 9 2 10.74 10.71 0.34 o 4 9 2 13.53 11.76 0.35 o 5 9 2 21.63 19.41 1.45 o -5 10 2 0.05 0.28 0.22 o -4 10 2 62.87 48.26 2.62 o -3 10 2 0.69 1.63 0.27 o -2 10 2 2.30 2.05 0.13 o -1 10 2 11.78 9.53 0.39 o 0 10 2 178.22 173.39 7.00 o 1 10 2 21.91 24.55 0.74 o 2 10 2 112.99 104.85 3.17 o 3 10 2 41.08 41.93 1.44 o 4 10 2 1.48 1.21 0.14 o 5 10 2 0.19 0.74 0.35 o -5 11 2 0.17 0.91 0.55 o -4 11 2 2.03 1.00 0.27 o -3 11 2 0.41 0.81 0.19 o -2 11 2 94.42 84.71 2.99 o -1 11 2 0.16 0.32 0.21 o 0 11 2 251.60 238.59 8.95 o 1 11 2 320.91 299.18 7.68 o 2 11 2 23.18 21.39 0.84 o 3 11 2 4.10 5.01 0.33 o 4 11 2 0.27 0.44 0.15 o 5 11 2 4.37 4.00 0.57 o -5 12 2 48.71 54.52 2.08 o -4 12 2 141.13 138.19 4.12 o -3 12 2 77.30 66.10 2.40 o -2 12 2 0.00 0.51 0.19 o -1 12 2 66.61 60.99 1.96 o 0 12 2 287.41 292.85 6.69 o 1 12 2 225.30 219.71 5.66 o 2 12 2 104.79 112.64 3.77 o 3 12 2 21.99 23.87 0.71 o 4 12 2 30.43 35.14 1.42 o -5 13 2 55.77 69.70 2.12 o -4 13 2 0.79 0.53 0.21 o -3 13 2 0.06 0.73 0.23 o -2 13 2 97.52 97.84 2.46 o -1 13 2 0.11 0.46 0.18 o 0 13 2 29.60 29.01 0.81 o 1 13 2 0.11 0.46 0.15 o 2 13 2 0.14 0.34 0.18 o 3 13 2 0.66 0.96 0.17 o 4 13 2 19.81 27.46 0.86 o -4 14 2 0.51 0.96 0.81 o -3 14 2 3.12 2.87 0.19 o -2 14 2 3.46 4.22 0.55 o -1 14 2 64.97 62.21 1.28 o 0 14 2 2.44 2.16 0.16 o 1 14 2 0.03 0.45 0.20 o 2 14 2 9.11 7.14 0.48 o 3 14 2 48.80 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