#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2210564.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_2210564_Fobs loop_ _publ_author_name 'Weng, Yan-Bo' 'Wang, Jing-Kang' 'Wang, Yan-Fei' _publ_section_title ; N,N'-Bis(2,2,2-trifluoroacetyl)hexane-1,6-diamine ; _journal_coeditor_code CV2117 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4616 _journal_page_last o4617 _journal_volume 62 _journal_year 2006 _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 90.512 _cell_angle_gamma 90.000 _cell_length_a 7.2009 _cell_length_b 10.4976 _cell_length_c 8.9607 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file cv2117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.07 _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 2 0 0 435.15 459.75 10.39 o 3 0 0 60.07 79.70 0.95 o 4 0 0 292.11 264.08 4.92 o 5 0 0 69.68 66.70 0.92 o 6 0 0 386.23 345.36 8.70 o 7 0 0 95.46 79.18 2.99 o 8 0 0 1.95 3.49 0.90 o 1 1 0 1085.61 1218.69 27.39 o 2 1 0 10.04 9.47 0.09 o 3 1 0 813.26 783.50 16.03 o 4 1 0 107.03 126.76 1.29 o 5 1 0 232.08 201.83 2.76 o 6 1 0 28.37 28.29 0.57 o 7 1 0 50.47 49.99 1.19 o 8 1 0 7.20 7.51 0.29 o 0 2 0 19.47 32.78 1.72 o 1 2 0 2585.70 2665.14 84.22 o 2 2 0 1691.34 1644.17 44.21 o 3 2 0 445.99 463.65 7.74 o 4 2 0 95.66 86.89 3.20 o 5 2 0 2.33 3.36 0.15 o 6 2 0 76.04 82.41 1.44 o 7 2 0 2.17 3.50 0.22 o 8 2 0 6.91 7.23 0.31 o 1 3 0 61.72 73.32 0.88 o 2 3 0 11.70 18.70 0.43 o 3 3 0 0.02 0.10 0.08 o 4 3 0 33.82 34.76 0.41 o 5 3 0 8.51 5.67 0.27 o 6 3 0 61.55 65.35 1.49 o 7 3 0 3.40 2.96 0.21 o 8 3 0 0.14 0.09 0.23 o 0 4 0 948.81 939.05 60.30 o 1 4 0 4.53 1.94 0.21 o 2 4 0 126.03 147.48 1.87 o 3 4 0 21.34 27.43 0.33 o 4 4 0 98.65 97.09 1.71 o 5 4 0 105.03 111.07 1.57 o 6 4 0 128.95 131.36 2.24 o 7 4 0 1.01 0.37 0.18 o 8 4 0 0.11 0.24 0.19 o 1 5 0 737.33 681.52 13.39 o 2 5 0 21.24 23.90 0.35 o 3 5 0 176.88 193.64 2.67 o 4 5 0 2.83 1.65 0.12 o 5 5 0 304.68 346.22 5.90 o 6 5 0 1.07 1.16 0.19 o 7 5 0 20.82 23.31 0.63 o 8 5 0 1.48 1.60 0.32 o 0 6 0 748.85 836.10 26.60 o 1 6 0 0.21 0.41 0.08 o 2 6 0 31.59 25.56 0.55 o 3 6 0 51.69 67.79 1.41 o 4 6 0 169.22 177.45 2.57 o 5 6 0 43.00 32.85 0.78 o 6 6 0 50.07 52.15 1.19 o 7 6 0 0.41 0.23 0.20 o 1 7 0 34.38 18.39 0.36 o 2 7 0 0.63 0.24 0.05 o 3 7 0 27.23 28.80 0.41 o 4 7 0 231.40 222.81 3.58 o 5 7 0 4.52 7.45 0.29 o 6 7 0 13.22 8.89 1.43 o 7 7 0 3.17 3.49 0.28 o 0 8 0 243.58 234.45 5.17 o 1 8 0 0.56 0.98 0.12 o 2 8 0 27.88 31.29 0.67 o 3 8 0 51.57 42.66 0.90 o 4 8 0 135.72 149.59 3.05 o 5 8 0 17.79 16.51 0.48 o 6 8 0 10.95 12.04 0.71 o 1 9 0 1.37 0.34 0.09 o 2 9 0 1.01 0.99 0.23 o 3 9 0 1.66 1.95 0.26 o 4 9 0 15.76 12.90 0.49 o 5 9 0 1.11 1.96 0.31 o 6 9 0 0.72 0.53 0.32 o 0 10 0 0.31 0.12 0.11 o 1 10 0 9.38 6.21 0.49 o 2 10 0 97.80 106.90 2.15 o 3 10 0 0.02 0.01 0.20 o 4 10 0 15.74 16.32 0.71 o 5 10 0 0.72 0.83 0.22 o 1 11 0 2.80 1.99 0.25 o 2 11 0 2.56 4.39 0.36 o 3 11 0 2.39 3.14 0.35 o 4 11 0 0.11 0.00 0.28 o 0 12 0 6.89 5.30 1.01 o 1 12 0 10.03 10.15 1.26 o 2 12 0 0.84 0.71 0.35 o -8 1 1 9.37 10.53 0.85 o -7 1 1 55.23 60.70 1.16 o -6 1 1 88.17 81.30 1.34 o -5 1 1 112.05 103.73 1.57 o -4 1 1 128.85 115.71 1.99 o -3 1 1 763.77 852.19 22.22 o -2 1 1 761.64 752.07 20.95 o -1 1 1 590.42 496.80 9.57 o 1 1 1 16.91 9.03 0.11 o 2 1 1 1491.04 1592.44 39.49 o 3 1 1 798.99 843.18 16.78 o 4 1 1 28.29 19.72 0.25 o 5 1 1 0.07 1.88 0.14 o 6 1 1 61.98 59.13 0.71 o 7 1 1 17.58 22.32 0.48 o 8 1 1 3.94 5.18 0.66 o -8 2 1 36.34 40.01 0.89 o -7 2 1 15.51 14.39 0.36 o -6 2 1 7.24 8.20 0.31 o -5 2 1 200.95 184.12 3.95 o -4 2 1 23.81 23.49 0.40 o -3 2 1 65.08 86.54 2.26 o -2 2 1 1398.21 1379.66 34.52 o -1 2 1 4919.20 4532.28 473.74 o 0 2 1 249.51 219.72 4.85 o 1 2 1 9193.93 9030.93 782.42 o 2 2 1 452.72 442.08 6.70 o 3 2 1 245.95 248.46 3.21 o 4 2 1 174.43 162.94 1.87 o 5 2 1 52.00 37.76 0.48 o 6 2 1 213.58 203.86 3.21 o 7 2 1 96.21 92.64 2.24 o 8 2 1 4.38 5.74 0.46 o -8 3 1 9.71 9.98 0.37 o -7 3 1 2.24 1.54 0.23 o -6 3 1 146.01 147.24 3.56 o -5 3 1 0.08 0.15 0.13 o -4 3 1 84.31 89.44 1.43 o -3 3 1 1137.74 1159.68 28.36 o -2 3 1 2752.81 2824.82 106.98 o -1 3 1 496.65 470.39 10.54 o 0 3 1 227.10 251.36 6.45 o 1 3 1 1387.92 1406.17 44.60 o 2 3 1 12.48 30.35 0.32 o 3 3 1 573.37 576.34 10.10 o 4 3 1 300.35 297.37 4.31 o 5 3 1 0.32 0.22 0.08 o 6 3 1 198.02 192.74 2.99 o 7 3 1 1.98 3.12 0.26 o 8 3 1 4.21 5.12 0.29 o -8 4 1 0.41 0.22 0.19 o -7 4 1 1.46 0.60 0.18 o -6 4 1 27.71 30.64 1.01 o -5 4 1 20.23 22.68 0.60 o -4 4 1 44.43 38.13 0.84 o -3 4 1 161.48 181.37 2.76 o -2 4 1 28.63 39.52 0.62 o -1 4 1 15.93 10.21 0.34 o 0 4 1 172.36 160.63 2.45 o 1 4 1 378.15 364.23 7.14 o 2 4 1 372.33 409.26 7.79 o 3 4 1 42.31 37.99 0.71 o 4 4 1 0.48 0.18 0.08 o 5 4 1 91.51 88.27 1.14 o 6 4 1 40.11 39.42 0.95 o 7 4 1 20.46 19.76 0.54 o 8 4 1 3.41 4.00 0.37 o -7 5 1 7.90 11.93 0.62 o -6 5 1 16.11 17.92 0.65 o -5 5 1 155.99 141.60 2.60 o -4 5 1 8.52 13.08 0.23 o -3 5 1 0.73 0.23 0.10 o -2 5 1 79.70 88.85 1.24 o -1 5 1 60.18 54.39 1.40 o 0 5 1 14.09 22.60 0.45 o 1 5 1 91.72 111.67 1.81 o 2 5 1 495.71 543.51 12.90 o 3 5 1 24.31 27.49 0.56 o 4 5 1 14.00 16.05 0.38 o 5 5 1 157.12 149.73 2.03 o 6 5 1 2.61 1.79 0.09 o 7 5 1 0.10 0.73 0.21 o -7 6 1 15.92 16.32 0.67 o -6 6 1 9.70 8.04 0.69 o -5 6 1 17.87 23.89 0.48 o -4 6 1 6.51 3.90 0.14 o -3 6 1 216.48 221.81 5.06 o -2 6 1 64.74 55.90 1.56 o -1 6 1 249.90 199.29 4.40 o 0 6 1 125.19 110.11 1.69 o 1 6 1 288.63 266.50 5.18 o 2 6 1 40.90 56.07 0.94 o 3 6 1 56.20 67.64 1.11 o 4 6 1 4.21 4.53 0.22 o 5 6 1 45.64 60.37 0.97 o 6 6 1 0.11 0.07 0.08 o 7 6 1 7.28 8.47 0.42 o -7 7 1 2.12 2.13 0.33 o -6 7 1 6.63 9.12 0.75 o -5 7 1 17.53 22.16 0.37 o -4 7 1 167.55 172.22 3.05 o -3 7 1 226.53 214.36 4.07 o -2 7 1 0.73 1.17 0.16 o -1 7 1 48.48 51.58 0.85 o 0 7 1 420.85 435.09 9.43 o 1 7 1 15.21 15.77 0.67 o 2 7 1 67.42 65.47 1.15 o 3 7 1 7.79 10.55 0.39 o 4 7 1 59.83 69.33 1.34 o 5 7 1 1.92 2.13 0.23 o 6 7 1 15.26 15.24 0.32 o 7 7 1 1.30 1.36 0.31 o -6 8 1 0.94 0.85 0.24 o -5 8 1 0.21 0.67 0.27 o -4 8 1 0.01 0.38 0.14 o -3 8 1 144.36 143.95 3.09 o -2 8 1 37.51 38.98 1.35 o -1 8 1 59.23 39.91 0.87 o 0 8 1 11.66 13.03 0.58 o 1 8 1 10.93 14.44 0.40 o 2 8 1 18.19 19.40 0.48 o 3 8 1 213.47 244.42 5.15 o 4 8 1 11.04 14.08 0.48 o 5 8 1 4.73 5.86 0.27 o 6 8 1 11.30 11.01 0.43 o -6 9 1 0.17 0.00 0.41 o -5 9 1 5.46 3.53 0.28 o -4 9 1 1.24 2.37 0.22 o -3 9 1 101.91 108.45 1.67 o -2 9 1 183.59 190.15 3.73 o -1 9 1 32.86 34.00 1.08 o 0 9 1 1.27 0.62 0.17 o 1 9 1 2.02 0.42 0.20 o 2 9 1 15.57 21.56 0.64 o 3 9 1 9.42 10.94 0.41 o 4 9 1 0.69 1.02 0.21 o 5 9 1 1.15 0.60 0.20 o 6 9 1 1.67 1.63 0.43 o -5 10 1 4.03 3.72 0.36 o -4 10 1 0.83 0.50 0.21 o -3 10 1 1.54 2.02 0.27 o -2 10 1 38.71 40.11 1.33 o -1 10 1 1.69 0.91 0.15 o 0 10 1 1.20 1.94 0.23 o 1 10 1 2.76 1.92 0.29 o 2 10 1 42.55 40.34 1.07 o 3 10 1 0.46 0.01 0.17 o 4 10 1 1.41 1.44 0.26 o 5 10 1 9.47 5.81 0.31 o -4 11 1 0.94 1.11 0.38 o -3 11 1 0.01 0.00 0.43 o -2 11 1 11.89 13.01 0.71 o -1 11 1 11.76 14.69 0.42 o 0 11 1 25.23 23.90 0.64 o 1 11 1 7.78 8.95 0.52 o 2 11 1 2.68 3.25 0.31 o 3 11 1 2.92 5.06 0.38 o 4 11 1 2.38 2.40 0.37 o -2 12 1 0.00 0.15 0.39 o -1 12 1 5.30 5.56 0.69 o 0 12 1 0.80 0.98 0.19 o 1 12 1 6.25 6.50 0.40 o 2 12 1 0.63 0.59 0.24 o -8 0 2 10.12 13.36 1.35 o -7 0 2 29.97 26.39 1.69 o -6 0 2 9.46 7.64 0.72 o -5 0 2 518.87 502.77 16.10 o -4 0 2 1075.42 1141.61 39.21 o -3 0 2 877.50 964.11 30.19 o -2 0 2 1245.02 1179.47 48.32 o -1 0 2 962.52 1203.83 71.10 o 0 0 2 11463.49 12383.39 30028.43 o 1 0 2 192.35 164.52 3.37 o 2 0 2 422.33 446.72 10.61 o 3 0 2 75.49 74.38 1.13 o 4 0 2 121.56 102.22 2.28 o 5 0 2 29.48 39.12 0.87 o 6 0 2 42.19 44.65 1.06 o 7 0 2 315.33 301.65 6.89 o 8 0 2 34.24 36.20 1.63 o -8 1 2 0.33 0.00 0.40 o -7 1 2 42.98 41.59 1.59 o -6 1 2 31.49 34.21 0.66 o -5 1 2 14.93 20.04 0.47 o -4 1 2 30.45 33.77 0.68 o -3 1 2 99.89 111.68 1.26 o -2 1 2 2518.50 2368.35 90.27 o -1 1 2 446.14 446.98 8.87 o 0 1 2 1431.39 1336.57 40.22 o 1 1 2 241.77 258.92 4.33 o 2 1 2 129.53 137.16 1.64 o 3 1 2 124.65 132.62 1.68 o 4 1 2 528.11 557.41 10.03 o 5 1 2 3.54 2.73 0.43 o 6 1 2 3.70 2.95 0.17 o 7 1 2 0.85 0.58 0.13 o 8 1 2 0.00 0.13 0.10 o -8 2 2 0.61 0.69 0.74 o -7 2 2 1.31 1.02 0.19 o -6 2 2 102.24 103.84 2.16 o -5 2 2 56.47 70.32 1.45 o -4 2 2 62.21 71.23 1.03 o -3 2 2 1459.51 1474.45 87.45 o -2 2 2 977.30 982.18 26.96 o -1 2 2 182.43 175.89 2.68 o 0 2 2 240.49 224.29 3.71 o 1 2 2 892.29 906.25 24.13 o 2 2 2 1065.83 980.14 24.46 o 3 2 2 28.65 21.80 0.38 o 4 2 2 0.83 0.10 0.09 o 5 2 2 2.78 0.25 0.11 o 6 2 2 95.94 104.40 1.49 o 7 2 2 13.55 15.07 0.35 o 8 2 2 18.38 18.44 0.57 o -8 3 2 0.24 0.62 0.19 o -7 3 2 12.23 10.57 0.44 o -6 3 2 26.30 18.46 0.53 o -5 3 2 3.75 2.82 0.23 o -4 3 2 14.54 10.71 0.34 o -3 3 2 31.71 34.42 0.38 o -2 3 2 416.94 406.91 7.91 o -1 3 2 62.12 66.65 1.54 o 0 3 2 22.44 23.92 0.42 o 1 3 2 735.23 747.48 21.91 o 2 3 2 175.01 174.47 2.60 o 3 3 2 5.01 0.36 0.09 o 4 3 2 156.32 183.10 3.56 o 5 3 2 21.28 21.10 0.44 o 6 3 2 0.03 0.00 0.07 o 7 3 2 0.77 0.77 0.15 o 8 3 2 5.84 6.65 0.55 o -8 4 2 4.51 4.07 0.38 o -7 4 2 1.22 3.32 0.40 o -6 4 2 5.19 7.13 0.37 o -5 4 2 7.13 4.43 0.22 o -4 4 2 71.68 68.23 1.37 o -3 4 2 282.71 230.13 4.88 o -2 4 2 1233.16 1217.95 33.79 o -1 4 2 1049.80 1030.25 38.75 o 0 4 2 488.46 483.29 11.95 o 1 4 2 494.82 489.43 12.78 o 2 4 2 46.29 49.22 0.57 o 3 4 2 612.99 607.04 12.01 o 4 4 2 14.20 14.53 0.32 o 5 4 2 74.94 86.55 2.72 o 6 4 2 14.33 14.75 0.29 o 7 4 2 7.26 8.89 0.31 o 8 4 2 0.83 0.14 0.24 o -7 5 2 0.81 2.19 0.43 o -6 5 2 0.92 0.74 0.28 o -5 5 2 7.15 8.67 0.29 o -4 5 2 0.98 0.27 0.07 o -3 5 2 29.48 46.59 1.07 o -2 5 2 340.21 331.63 6.92 o -1 5 2 16.64 23.22 0.48 o 0 5 2 179.90 162.03 3.60 o 1 5 2 147.69 177.15 3.18 o 2 5 2 153.47 150.03 5.34 o 3 5 2 106.34 131.90 2.73 o 4 5 2 502.79 503.64 11.26 o 5 5 2 5.64 9.43 0.30 o 6 5 2 9.11 10.28 0.37 o 7 5 2 7.52 6.38 0.36 o -7 6 2 6.05 6.21 0.75 o -6 6 2 0.31 0.00 0.18 o -5 6 2 23.35 27.95 0.61 o -4 6 2 13.87 14.22 0.43 o -3 6 2 9.19 12.54 0.49 o -2 6 2 28.73 30.72 0.80 o -1 6 2 160.66 158.97 3.10 o 0 6 2 0.19 0.65 0.14 o 1 6 2 211.62 203.20 3.78 o 2 6 2 147.25 148.11 2.65 o 3 6 2 181.45 189.97 3.59 o 4 6 2 88.40 90.49 1.45 o 5 6 2 2.51 3.05 0.24 o 6 6 2 11.61 8.93 0.29 o 7 6 2 4.42 2.22 0.35 o -7 7 2 0.18 0.18 0.31 o -6 7 2 1.16 3.44 0.81 o -5 7 2 0.00 0.19 0.15 o -4 7 2 163.15 154.14 2.74 o -3 7 2 73.55 70.61 2.50 o -2 7 2 14.73 12.53 0.37 o -1 7 2 67.57 51.30 0.92 o 0 7 2 30.46 46.80 0.73 o 1 7 2 0.08 0.12 0.14 o 2 7 2 0.17 0.24 0.20 o 3 7 2 49.72 40.28 0.82 o 4 7 2 3.03 3.45 0.30 o 5 7 2 10.40 17.60 0.43 o 6 7 2 9.03 6.16 0.31 o 7 7 2 0.53 1.16 0.37 o -6 8 2 1.20 1.26 0.26 o -5 8 2 1.72 1.85 0.26 o -4 8 2 36.01 41.03 1.20 o -3 8 2 2.99 2.31 0.29 o -2 8 2 138.09 139.19 5.60 o -1 8 2 0.07 0.00 0.16 o 0 8 2 79.17 75.84 1.47 o 1 8 2 12.87 11.84 0.50 o 2 8 2 7.69 7.91 0.37 o 3 8 2 27.45 20.44 0.58 o 4 8 2 74.98 78.63 2.40 o 5 8 2 7.36 6.56 0.41 o 6 8 2 0.47 0.31 0.14 o -5 9 2 19.98 17.23 0.47 o -4 9 2 0.94 0.92 0.20 o -3 9 2 39.06 41.70 1.66 o -2 9 2 65.86 70.20 1.94 o -1 9 2 0.70 0.34 0.21 o 0 9 2 1.60 2.40 0.24 o 1 9 2 34.17 38.02 0.94 o 2 9 2 0.01 0.50 0.21 o 3 9 2 12.28 8.28 0.40 o 4 9 2 1.04 2.00 0.27 o 5 9 2 0.22 0.76 0.19 o -5 10 2 5.79 6.23 0.94 o -4 10 2 10.11 10.14 0.45 o -3 10 2 0.16 0.21 0.18 o -2 10 2 34.93 29.49 0.79 o -1 10 2 13.63 14.56 0.62 o 0 10 2 41.11 39.08 1.17 o 1 10 2 0.32 0.26 0.28 o 2 10 2 45.08 51.60 1.27 o 3 10 2 1.28 2.37 0.30 o 4 10 2 4.20 4.48 0.34 o 5 10 2 9.61 8.24 0.71 o -4 11 2 1.34 1.83 0.27 o -3 11 2 0.30 0.85 0.44 o -2 11 2 2.98 1.84 0.26 o -1 11 2 5.09 4.93 0.32 o 0 11 2 5.42 9.87 0.66 o 1 11 2 8.92 10.27 0.56 o 2 11 2 12.74 14.85 0.60 o 3 11 2 1.52 1.91 0.32 o 4 11 2 4.58 3.58 0.37 o -2 12 2 0.70 0.25 0.46 o -1 12 2 3.08 5.36 0.45 o 0 12 2 1.65 2.33 0.31 o 1 12 2 4.08 3.58 0.47 o 2 12 2 0.14 0.07 0.20 o -8 1 3 18.93 21.64 1.38 o -7 1 3 35.56 32.09 0.60 o -6 1 3 13.76 16.79 0.45 o -5 1 3 31.40 30.18 0.82 o -4 1 3 173.05 153.11 2.05 o -3 1 3 61.55 69.96 1.02 o -2 1 3 762.11 743.09 18.73 o -1 1 3 92.96 67.12 0.92 o 0 1 3 9.09 16.84 0.42 o 1 1 3 155.93 143.66 2.85 o 2 1 3 8.44 18.29 0.40 o 3 1 3 285.42 333.17 5.53 o 4 1 3 252.76 250.99 4.06 o 5 1 3 3.53 6.75 0.25 o 6 1 3 12.87 8.81 0.25 o 7 1 3 0.01 0.06 0.14 o 8 1 3 1.41 1.23 0.24 o -8 2 3 1.90 3.20 0.97 o -7 2 3 15.51 18.92 0.58 o -6 2 3 8.53 8.44 0.35 o -5 2 3 0.00 0.16 0.17 o -4 2 3 20.18 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