#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/06/2010662.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_2010662_Fobs loop_ _publ_author_name 'Kabak, Mehmet' 'Elerman, Yal\,cin' '\"Unaleroglu, Canan' 'Mert, Y\"uksel' 'Durlu, T. Nuri' _publ_section_title ; N,N,N',N'-Tetramethylethylenediammonium dichloride ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e66 _journal_page_last e67 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 101.930 _cell_angle_beta 108.275 _cell_angle_gamma 76.653 _cell_length_a 6.1467 _cell_length_b 8.0746 _cell_length_c 5.7699 _exptl_crystal_F_000 106.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file qa0205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ka1340 (TRIKLINIK No:2 P-1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 52.49 _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, -z' 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 0 155.14 145.32 3.60 o 2 0 0 880.42 803.02 19.26 o 3 0 0 1.38 1.80 0.19 o 4 0 0 0.08 0.38 0.25 o 5 0 0 53.47 52.56 2.09 o 6 0 0 2.16 2.25 0.37 o 7 0 0 21.33 21.18 1.24 o -7 1 0 3.76 3.09 0.46 o -6 1 0 13.60 12.94 0.84 o -5 1 0 86.75 87.02 3.01 o -4 1 0 20.20 18.73 1.04 o -3 1 0 412.32 404.68 10.13 o -2 1 0 186.98 167.57 4.37 o -1 1 0 61.17 42.08 1.21 o 0 1 0 158.80 195.26 11.50 o 1 1 0 20.46 24.98 0.76 o 2 1 0 121.30 109.32 2.91 o 3 1 0 346.35 343.53 8.61 o 4 1 0 71.49 69.48 2.28 o 5 1 0 246.86 242.00 6.69 o 6 1 0 5.45 4.65 0.42 o 7 1 0 18.48 19.76 1.15 o -7 2 0 5.73 5.65 0.57 o -6 2 0 0.95 1.50 0.37 o -5 2 0 22.53 24.78 1.44 o -4 2 0 28.85 31.77 1.46 o -3 2 0 110.87 102.78 3.02 o -2 2 0 309.20 289.14 7.32 o -1 2 0 161.69 163.42 4.19 o 0 2 0 1949.54 1967.79 130.48 o 1 2 0 0.00 0.09 0.24 o 2 2 0 553.91 540.63 13.19 o 3 2 0 8.91 8.60 0.57 o 4 2 0 62.92 63.35 2.14 o 5 2 0 4.75 5.08 0.41 o 6 2 0 3.77 2.26 0.38 o 7 2 0 10.66 11.37 0.76 o -6 3 0 14.04 14.64 0.99 o -5 3 0 34.25 33.70 1.79 o -4 3 0 45.98 45.02 1.87 o -3 3 0 57.13 57.46 2.00 o -2 3 0 27.29 23.06 1.03 o -1 3 0 77.69 56.50 1.76 o 0 3 0 1.37 2.54 0.14 o 1 3 0 388.11 360.04 8.91 o 2 3 0 8.33 9.27 0.58 o 3 3 0 312.67 303.19 7.75 o 5 3 0 95.81 90.89 3.08 o 6 3 0 12.23 11.40 0.69 o 7 3 0 19.23 18.48 1.11 o -5 4 0 31.87 29.92 1.77 o -4 4 0 0.61 0.96 0.65 o -3 4 0 48.50 46.01 1.79 o -2 4 0 88.93 88.16 2.71 o -1 4 0 46.50 44.33 1.56 o 0 4 0 575.88 688.95 50.15 o 1 4 0 42.38 38.70 1.37 o 2 4 0 182.88 191.27 5.07 o 3 4 0 0.76 0.51 0.37 o 4 4 0 41.96 46.71 1.84 o 5 4 0 7.13 7.41 0.47 o 6 4 0 25.40 24.93 1.56 o 7 4 0 1.85 1.68 1.05 o -5 5 0 1.84 1.62 0.81 o -3 5 0 58.42 61.07 2.29 o -2 5 0 32.64 31.46 1.45 o -1 5 0 98.98 96.82 2.98 o 0 5 0 154.53 206.61 17.53 o 1 5 0 32.97 28.23 1.25 o 2 5 0 28.52 24.45 1.16 o 3 5 0 74.83 75.65 2.51 o 4 5 0 1.33 1.15 0.29 o 5 5 0 88.22 85.79 3.08 o 6 5 0 1.27 1.95 0.39 o 7 5 0 15.63 16.56 1.11 o -5 6 0 17.18 18.06 1.16 o -4 6 0 2.04 2.36 0.41 o -3 6 0 88.02 82.43 3.02 o -2 6 0 0.18 0.27 0.62 o -1 6 0 19.53 22.16 1.27 o 0 6 0 23.43 26.47 3.13 o 1 6 0 17.99 20.24 1.14 o 2 6 0 164.74 169.16 4.83 o 3 6 0 1.66 0.50 0.60 o 4 6 0 75.51 74.25 2.74 o 5 6 0 11.99 10.91 0.68 o 6 6 0 4.56 3.75 0.49 o -3 7 0 4.45 3.53 0.45 o -2 7 0 0.62 0.64 0.69 o -1 7 0 49.14 53.78 2.22 o 0 7 0 63.51 84.51 6.61 o 1 7 0 36.56 38.79 1.80 o 2 7 0 100.63 96.19 3.26 o 3 7 0 2.87 3.77 0.38 o 4 7 0 0.96 1.24 0.34 o 5 7 0 9.54 8.38 0.57 o 6 7 0 9.89 9.54 0.66 o -3 8 0 13.82 12.88 0.84 o -1 8 0 10.92 12.21 0.80 o 0 8 0 7.75 9.21 1.00 o 1 8 0 0.15 0.99 0.55 o 2 8 0 23.38 25.30 1.48 o 3 8 0 0.01 0.75 0.60 o 4 8 0 28.25 28.03 1.76 o 5 8 0 3.61 3.88 0.51 o -2 9 0 6.55 5.64 0.57 o 0 9 0 24.34 27.66 1.28 o 1 9 0 0.05 0.90 0.70 o 2 9 0 9.01 7.43 0.56 o 3 9 0 3.64 4.12 0.45 o 0 10 0 2.17 2.93 0.35 o 1 10 0 0.06 0.75 0.64 o 2 10 0 15.11 16.20 1.04 o 3 10 0 5.31 4.32 0.55 o -3 -10 1 1.58 2.17 0.42 o -1 -10 1 14.03 14.01 0.86 o 0 -10 1 0.07 1.17 0.73 o -5 -9 1 2.54 1.41 0.99 o -4 -9 1 12.53 11.70 0.79 o -3 -9 1 0.31 0.44 0.73 o -2 -9 1 12.49 11.80 0.76 o 0 -9 1 1.88 2.12 0.37 o 1 -9 1 0.51 0.63 0.82 o 2 -9 1 1.73 2.30 0.40 o -5 -8 1 5.43 4.23 0.52 o -3 -8 1 45.58 41.99 2.00 o -2 -8 1 10.73 8.74 0.61 o -1 -8 1 50.51 54.57 2.35 o 0 -8 1 5.31 5.39 0.66 o 1 -8 1 14.93 15.06 0.93 o 2 -8 1 1.54 2.06 0.41 o 3 -8 1 3.01 2.49 0.49 o -6 -7 1 35.98 37.82 2.17 o -5 -7 1 50.88 45.41 2.21 o -4 -7 1 20.05 19.80 1.37 o -3 -7 1 31.80 30.95 1.61 o -2 -7 1 0.53 0.24 0.76 o -1 -7 1 17.29 18.16 1.17 o 0 -7 1 14.29 18.24 1.11 o 1 -7 1 14.33 15.13 0.84 o 2 -7 1 56.28 53.17 2.32 o 3 -7 1 0.55 0.61 0.74 o 4 -7 1 13.72 14.61 0.99 o -7 -6 1 0.10 0.83 0.81 o -6 -6 1 13.11 12.35 0.77 o -4 -6 1 0.31 0.51 0.61 o -3 -6 1 82.64 72.03 2.53 o -2 -6 1 8.43 8.16 0.57 o -1 -6 1 347.34 396.27 10.12 o 0 -6 1 91.09 96.17 9.55 o 1 -6 1 63.51 63.66 2.34 o 2 -6 1 5.12 4.06 0.40 o 3 -6 1 0.30 0.03 8.84 o 4 -6 1 13.61 14.49 0.97 o 5 -6 1 1.54 0.90 0.93 o -7 -5 1 19.43 19.48 1.17 o -6 -5 1 12.83 12.54 0.87 o -5 -5 1 39.48 37.70 1.83 o -4 -5 1 68.45 63.66 2.34 o -3 -5 1 64.07 66.30 2.27 o -2 -5 1 32.14 30.11 1.26 o -1 -5 1 9.13 7.98 0.48 o 0 -5 1 19.35 19.38 1.27 o 1 -5 1 2.88 5.60 0.36 o 2 -5 1 98.02 101.34 3.20 o 3 -5 1 0.33 0.84 0.48 o 4 -5 1 68.84 66.38 2.71 o 5 -5 1 0.87 1.19 0.75 o -7 -4 1 0.00 0.51 0.75 o -6 -4 1 12.88 11.45 0.68 o -5 -4 1 11.23 10.82 0.69 o -4 -4 1 79.47 78.22 2.60 o -3 -4 1 75.60 80.84 2.51 o -2 -4 1 217.01 221.90 5.76 o -1 -4 1 308.37 353.49 8.83 o 0 -4 1 114.81 113.89 9.01 o 1 -4 1 191.48 190.26 5.06 o 2 -4 1 1.81 1.82 0.25 o 3 -4 1 48.19 52.67 2.06 o 4 -4 1 1.74 1.64 0.34 o 5 -4 1 5.44 4.50 0.49 o 6 -4 1 2.28 1.61 0.94 o -7 -3 1 26.44 23.58 1.26 o -6 -3 1 17.57 15.69 0.89 o -5 -3 1 106.59 101.74 3.26 o -4 -3 1 41.84 41.01 1.57 o -3 -3 1 67.03 76.29 2.35 o -2 -3 1 71.62 63.93 1.92 o -1 -3 1 0.45 0.25 0.26 o 0 -3 1 293.58 292.57 22.50 o 1 -3 1 81.27 71.45 2.15 o 2 -3 1 219.40 213.60 5.65 o 3 -3 1 24.65 26.02 1.27 o 4 -3 1 66.27 64.17 2.43 o 5 -3 1 0.03 0.50 0.71 o 6 -3 1 17.36 15.59 1.04 o -7 -2 1 0.00 1.02 0.62 o -6 -2 1 65.60 64.76 2.56 o -5 -2 1 8.80 8.91 0.60 o -4 -2 1 113.24 117.50 3.45 o -3 -2 1 17.03 17.06 0.79 o -2 -2 1 425.80 446.64 10.96 o -1 -2 1 983.31 1049.70 25.03 o 0 -2 1 558.67 487.58 43.58 o 1 -2 1 528.30 493.82 12.06 o 2 -2 1 25.33 26.70 1.06 o 3 -2 1 83.55 87.80 2.70 o 4 -2 1 2.27 1.97 0.28 o 5 -2 1 27.66 28.91 1.60 o 6 -2 1 0.26 0.64 0.75 o -7 -1 1 14.11 15.56 0.95 o -6 -1 1 1.02 0.81 0.69 o -5 -1 1 20.96 19.37 1.14 o -4 -1 1 229.18 220.22 5.88 o -3 -1 1 279.12 270.65 6.92 o -2 -1 1 416.23 405.37 9.85 o -1 -1 1 1475.37 1506.05 35.87 o 0 -1 1 41.65 54.19 4.04 o 1 -1 1 408.29 366.85 8.99 o 2 -1 1 63.61 57.09 1.77 o 3 -1 1 6.06 6.88 0.45 o 4 -1 1 191.38 192.08 5.35 o 5 -1 1 2.12 3.97 0.35 o 6 -1 1 47.67 42.82 2.30 o -7 0 1 0.43 0.53 0.43 o -6 0 1 69.71 69.85 2.70 o -5 0 1 8.82 8.44 0.58 o -4 0 1 354.73 341.36 8.76 o -3 0 1 183.41 162.92 4.37 o -2 0 1 243.81 247.05 6.15 o -1 0 1 277.41 287.72 6.97 o 0 0 1 23.14 38.12 1.60 o 1 0 1 2754.90 2374.67 56.48 o 2 0 1 141.69 145.56 3.84 o 3 0 1 302.95 305.32 7.78 o 4 0 1 72.27 73.79 2.48 o 5 0 1 5.36 5.51 0.39 o 6 0 1 0.97 0.37 0.77 o 7 0 1 4.02 5.02 0.49 o -7 1 1 16.08 18.90 1.08 o -5 1 1 37.49 35.02 1.65 o -4 1 1 32.58 33.10 1.44 o -3 1 1 89.53 80.01 2.41 o -2 1 1 278.40 280.39 7.04 o -1 1 1 1161.64 1221.12 29.05 o 0 1 1 0.71 0.25 0.08 o 1 1 1 1295.12 1120.90 26.85 o 3 1 1 40.56 39.40 1.47 o 4 1 1 95.66 90.43 2.88 o 5 1 1 1.34 1.33 0.29 o 6 1 1 90.81 90.10 3.34 o 7 1 1 0.07 0.34 0.67 o -7 2 1 2.81 2.50 0.47 o -6 2 1 33.52 29.28 1.72 o -5 2 1 32.30 29.92 1.58 o -4 2 1 94.12 95.90 3.02 o -3 2 1 6.99 6.52 0.45 o -2 2 1 289.02 286.23 7.28 o -1 2 1 396.19 445.09 10.83 o 0 2 1 363.13 331.56 7.30 o 1 2 1 697.79 610.53 14.74 o 2 2 1 166.16 156.49 4.16 o 3 2 1 125.56 140.24 3.88 o 4 2 1 44.00 46.57 1.80 o 5 2 1 26.42 24.81 1.41 o 6 2 1 14.02 15.52 0.94 o 7 2 1 5.25 4.20 0.52 o -5 3 1 13.50 15.17 0.86 o -4 3 1 18.39 18.92 1.17 o -3 3 1 160.70 157.41 4.42 o -2 3 1 0.70 0.75 0.41 o -1 3 1 646.89 761.44 18.49 o 0 3 1 149.49 186.66 4.68 o 1 3 1 233.91 201.14 5.20 o 2 3 1 19.43 22.95 0.98 o 3 3 1 49.77 54.64 1.92 o 4 3 1 124.67 118.40 3.62 o 5 3 1 17.66 18.73 1.23 o 6 3 1 45.75 46.64 2.20 o 7 3 1 1.25 0.67 0.87 o -6 4 1 12.56 13.89 0.98 o -5 4 1 10.04 9.36 0.64 o -4 4 1 91.19 88.30 3.12 o -3 4 1 38.04 32.15 1.50 o -2 4 1 92.08 84.44 2.70 o -1 4 1 23.06 25.69 1.12 o 0 4 1 38.23 25.47 0.93 o 1 4 1 269.39 269.84 6.99 o 2 4 1 162.69 156.13 4.34 o 3 4 1 43.50 45.84 1.75 o 4 4 1 78.67 74.38 2.61 o 5 4 1 1.98 1.44 0.74 o 6 4 1 6.77 6.57 0.51 o -5 5 1 7.18 7.51 0.55 o -4 5 1 5.94 5.64 0.45 o -3 5 1 3.25 3.97 0.36 o -2 5 1 1.77 1.96 0.29 o -1 5 1 105.40 141.86 4.08 o 0 5 1 0.97 1.08 0.21 o 1 5 1 276.50 277.20 7.25 o 2 5 1 0.03 0.44 0.41 o 3 5 1 68.46 68.87 2.44 o 4 5 1 17.80 18.44 1.22 o 5 5 1 3.90 4.03 0.42 o 6 5 1 34.18 36.09 2.03 o -5 6 1 1.15 0.51 0.88 o -4 6 1 19.84 21.70 1.12 o -2 6 1 133.28 137.13 4.30 o -1 6 1 2.85 2.45 0.34 o 0 6 1 79.68 87.78 2.57 o 1 6 1 1.48 1.46 0.27 o 2 6 1 6.64 5.68 0.40 o 3 6 1 15.89 16.86 1.18 o 4 6 1 17.84 17.69 0.97 o 5 6 1 17.09 14.48 0.99 o 6 6 1 24.23 26.12 1.82 o -4 7 1 4.20 4.44 0.48 o -3 7 1 1.59 2.19 0.41 o -2 7 1 6.70 8.38 0.58 o -1 7 1 4.67 5.19 0.47 o 0 7 1 0.41 0.49 0.50 o 1 7 1 55.91 53.67 2.22 o 2 7 1 9.66 9.93 0.69 o 3 7 1 89.76 86.11 3.13 o 4 7 1 1.07 1.12 0.77 o 5 7 1 15.25 14.36 0.96 o -3 8 1 4.11 4.17 0.47 o -2 8 1 21.76 20.02 1.14 o -1 8 1 3.83 3.59 0.44 o 0 8 1 13.01 12.35 0.60 o 2 8 1 5.93 6.38 0.47 o 3 8 1 0.18 1.12 0.74 o 4 8 1 4.89 4.73 0.47 o 5 8 1 2.59 3.77 0.47 o -2 9 1 0.36 0.80 0.82 o -1 9 1 4.71 6.17 0.55 o 1 9 1 39.79 36.98 2.11 o 2 9 1 2.52 1.98 0.45 o 3 9 1 17.33 15.94 1.09 o -4 -10 2 0.68 0.13 3.06 o -3 -10 2 13.40 12.73 0.80 o -1 -10 2 3.06 2.61 0.47 o 0 -10 2 1.97 1.77 0.41 o -4 -9 2 7.94 7.23 0.58 o -3 -9 2 1.32 0.49 0.40 o -2 -9 2 0.78 0.87 0.49 o -1 -9 2 6.84 7.51 0.54 o 0 -9 2 4.22 3.91 0.32 o 1 -9 2 3.83 3.33 0.54 o -6 -8 2 8.13 8.77 0.64 o -5 -8 2 4.17 3.59 0.48 o -4 -8 2 0.85 0.97 0.36 o -3 -8 2 6.55 6.21 0.46 o -2 -8 2 19.94 19.63 1.34 o -1 -8 2 28.98 26.09 1.57 o 0 -8 2 20.06 18.91 1.17 o 1 -8 2 12.21 10.45 0.71 o 2 -8 2 3.82 4.32 0.46 o 3 -8 2 0.07 1.07 0.79 o -6 -7 2 4.10 3.80 0.47 o -5 -7 2 22.01 23.06 1.46 o -4 -7 2 65.76 61.95 2.46 o -3 -7 2 12.15 11.32 0.72 o -2 -7 2 104.13 120.06 3.80 o -1 -7 2 12.14 8.94 0.57 o 0 -7 2 11.53 12.42 1.74 o 1 -7 2 0.03 0.95 0.64 o 2 -7 2 0.37 0.85 0.65 o 3 -7 2 18.98 18.14 1.12 o -7 -6 2 13.65 14.33 0.85 o -6 -6 2 8.59 8.97 0.62 o -5 -6 2 46.70 44.50 2.02 o -4 -6 2 32.95 30.32 1.56 o -3 -6 2 20.88 22.09 1.31 o -2 -6 2 7.64 7.61 0.46 o -1 -6 2 18.34 17.54 1.02 o 0 -6 2 130.32 142.31 14.53 o 1 -6 2 68.82 72.24 2.62 o 2 -6 2 28.47 27.90 1.60 o 3 -6 2 24.80 23.49 1.56 o -7 -5 2 0.77 0.77 0.84 o -6 -5 2 35.40 37.28 1.91 o -5 -5 2 0.47 0.19 0.84 o -4 -5 2 85.73 85.66 2.85 o -3 -5 2 2.43 1.65 0.26 o -2 -5 2 153.17 191.68 5.21 o -1 -5 2 16.38 18.42 1.01 o 0 -5 2 102.31 97.87 9.18 o 1 -5 2 0.54 0.43 0.57 o 2 -5 2 18.17 19.16 1.22 o 3 -5 2 20.51 20.35 1.35 o 4 -5 2 3.28 3.75 0.45 o 5 -5 2 23.01 21.77 1.25 o -7 -4 2 14.10 14.27 0.96 o -6 -4 2 49.47 48.56 2.18 o -5 -4 2 17.60 18.82 1.17 o -4 -4 2 21.97 25.87 1.27 o -3 -4 2 76.73 73.20 2.30 o -2 -4 2 74.09 88.62 2.62 o -1 -4 2 325.44 289.38 7.40 o 0 -4 2 126.89 150.15 16.20 o 1 -4 2 213.15 220.37 5.88 o 2 -4 2 16.74 17.83 1.03 o 3 -4 2 29.87 32.10 1.55 o 4 -4 2 3.49 3.19 0.40 o 5 -4 2 4.26 3.82 0.49 o -7 -3 2 5.40 5.82 0.52 o -6 -3 2 24.70 22.76 1.40 o -5 -3 2 2.49 1.40 0.27 o -4 -3 2 200.49 196.79 5.35 o -3 -3 2 8.76 21.58 1.00 o -2 -3 2 347.04 430.77 10.66 o -1 -3 2 348.40 342.54 8.51 o 0 -3 2 92.89 69.81 6.07 o 2 -3 2 75.61 75.35 2.42 o 3 -3 2 60.23 60.73 2.25 o 4 -3 2 49.00 52.10 2.22 o 5 -3 2 24.79 24.06 1.61 o -7 -2 2 9.05 8.77 0.62 o -6 -2 2 28.62 26.82 1.57 o -5 -2 2 93.84 86.20 2.91 o -4 -2 2 173.33 170.62 4.73 o -3 -2 2 189.86 206.79 5.42 o -2 -2 2 7.47 12.06 0.63 o -1 -2 2 478.51 441.08 10.78 o 0 -2 2 217.38 241.64 19.57 o 1 -2 2 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