#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:32:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181250 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/28/2232855.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_2232855_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Jansrisewangwong, Patcharaporn' 'Karalai, Chatchanok' 'Chantrapromma, Suchada' _publ_section_title ; (1E,2E)-1,2-Bis[1-(3-chlorophenyl)ethylidene]hydrazine ; _journal_coeditor_code LH5380 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3424 _journal_volume 67 _journal_year 2011 _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 121.540 _cell_angle_gamma 90.000 _cell_length_a 10.7796 _cell_length_b 5.2725 _cell_length_c 15.3427 _exptl_crystal_F_000 316.00 _reflns_d_resolution_high 0.7333 _cod_data_source_file lh5380Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_pj19_0m in P2(1)/c (RT)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.73 _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 0 116.67 109.42 7.44 o 2 0 0 125.06 125.64 2.88 o 3 0 0 2621.01 2797.14 56.33 o 4 0 0 581.64 604.10 10.41 o 5 0 0 488.10 544.59 9.58 o 6 0 0 2292.68 2700.31 44.93 o 7 0 0 107.83 109.69 2.73 o 8 0 0 55.48 58.76 2.72 o 9 0 0 46.07 52.54 3.76 o 10 0 0 78.79 101.11 2.93 o 11 0 0 23.49 28.88 1.80 o 12 0 0 3.11 3.73 1.23 o 1 1 0 120.03 140.49 1.77 o 2 1 0 764.58 888.53 11.42 o 3 1 0 41.09 40.52 0.92 o 4 1 0 1.82 3.04 0.30 o 5 1 0 7.55 12.44 0.58 o 6 1 0 0.88 1.33 0.37 o 7 1 0 4.11 3.96 0.53 o 8 1 0 62.71 68.45 1.65 o 9 1 0 2.91 3.42 0.61 o 10 1 0 1.74 1.26 0.57 o 11 1 0 1.77 1.71 0.66 o 12 1 0 2.15 2.02 0.71 o 0 2 0 1747.88 1847.30 30.43 o 1 2 0 1964.42 2207.84 34.50 o 2 2 0 185.51 189.16 4.23 o 3 2 0 1837.41 2063.50 26.35 o 4 2 0 451.07 513.52 6.36 o 5 2 0 656.62 675.72 9.22 o 6 2 0 109.24 112.18 3.25 o 7 2 0 136.53 153.78 3.07 o 8 2 0 52.65 57.33 1.52 o 9 2 0 44.92 52.89 1.53 o 10 2 0 29.08 31.86 1.89 o 11 2 0 21.99 27.94 1.64 o 12 2 0 1.72 2.77 1.34 o 1 3 0 132.89 184.16 3.28 o 2 3 0 102.25 126.11 1.88 o 3 3 0 21.07 20.66 0.67 o 4 3 0 63.44 57.15 1.25 o 5 3 0 280.96 312.61 4.70 o 6 3 0 0.77 -0.02 0.45 o 7 3 0 3.10 3.36 0.71 o 8 3 0 0.03 -0.39 0.64 o 9 3 0 0.73 1.89 0.76 o 10 3 0 0.16 0.16 0.88 o 11 3 0 3.89 3.21 1.31 o 0 4 0 173.83 183.81 3.85 o 1 4 0 23.44 21.57 0.70 o 2 4 0 179.97 205.88 2.95 o 3 4 0 371.86 424.26 6.85 o 4 4 0 244.37 277.09 4.34 o 5 4 0 24.36 35.60 1.39 o 6 4 0 56.78 72.58 2.47 o 7 4 0 80.30 91.32 2.93 o 8 4 0 6.23 5.66 1.32 o 9 4 0 5.88 6.19 1.44 o 10 4 0 9.64 10.32 1.71 o 1 5 0 0.50 -0.18 0.44 o 2 5 0 0.01 -0.21 0.49 o 3 5 0 0.07 -0.02 0.53 o 4 5 0 4.35 3.93 0.82 o 5 5 0 2.06 2.73 0.80 o 6 5 0 2.73 2.20 1.30 o 7 5 0 7.07 9.01 1.83 o 8 5 0 3.72 2.62 1.32 o 9 5 0 2.14 3.45 1.35 o 0 6 0 12.27 11.47 2.00 o 1 6 0 11.19 14.10 2.32 o 2 6 0 9.80 12.12 1.47 o 3 6 0 9.04 8.10 1.32 o 4 6 0 0.00 -0.07 0.70 o 5 6 0 2.91 2.73 0.93 o 6 6 0 2.63 2.24 0.92 o 1 7 0 1.21 1.22 1.51 o 2 7 0 0.50 0.13 1.41 o -12 1 1 10.85 9.06 0.93 o -11 1 1 3.01 1.87 0.71 o -10 1 1 0.66 0.61 0.47 o -9 1 1 6.99 7.84 0.71 o -8 1 1 0.02 -0.44 0.41 o -7 1 1 3.26 1.86 0.46 o -6 1 1 133.44 158.37 2.59 o -5 1 1 179.42 219.98 2.98 o -4 1 1 231.67 227.98 2.92 o -3 1 1 308.39 307.53 3.72 o -2 1 1 44.96 41.71 0.78 o -1 1 1 182.13 180.91 2.24 o 0 1 1 4828.86 4620.92 58.73 o 1 1 1 4813.37 4440.90 172.58 o 2 1 1 76.24 84.01 1.12 o 3 1 1 47.41 38.38 0.80 o 4 1 1 10.55 13.90 0.59 o 5 1 1 26.69 26.39 0.90 o 6 1 1 102.13 107.98 2.20 o 7 1 1 78.60 82.76 1.81 o 8 1 1 1.23 1.20 0.44 o 9 1 1 0.03 -0.21 0.49 o 10 1 1 0.40 0.12 0.55 o 11 1 1 0.42 -0.33 0.62 o 12 1 1 0.40 -0.42 0.64 o -12 2 1 0.02 -0.30 1.61 o -11 2 1 1.23 1.96 0.79 o -10 2 1 0.59 1.23 0.81 o -9 2 1 0.26 -0.68 0.60 o -8 2 1 1.48 1.46 0.53 o -7 2 1 57.78 54.50 1.43 o -6 2 1 20.97 17.59 1.13 o -5 2 1 1.45 2.72 0.32 o -4 2 1 0.24 -0.13 0.17 o -3 2 1 5.84 5.02 0.32 o -2 2 1 143.85 132.21 2.20 o -1 2 1 91.18 86.10 1.28 o 0 2 1 10.08 9.26 0.40 o 1 2 1 77.61 87.70 1.78 o 2 2 1 12.59 13.48 0.63 o 3 2 1 12.72 15.22 0.63 o 4 2 1 93.55 85.15 1.76 o 5 2 1 277.58 248.55 3.73 o 6 2 1 28.90 24.82 0.73 o 7 2 1 6.61 6.78 0.60 o 8 2 1 1.39 0.75 0.44 o 9 2 1 1.19 0.57 0.49 o 10 2 1 1.70 0.95 0.71 o 11 2 1 4.60 3.00 0.90 o -11 3 1 7.53 7.52 1.58 o -10 3 1 13.19 12.08 1.68 o -9 3 1 1.10 0.10 0.83 o -8 3 1 4.33 3.67 0.67 o -7 3 1 81.30 72.34 1.96 o -6 3 1 1.17 0.81 0.43 o -5 3 1 86.55 80.91 1.69 o -4 3 1 304.47 286.08 4.70 o -2 3 1 38.56 37.11 0.77 o -1 3 1 223.69 233.01 3.14 o 0 3 1 88.72 86.43 1.78 o 1 3 1 5.85 7.10 0.39 o 2 3 1 62.72 56.75 1.09 o 3 3 1 23.64 19.15 0.68 o 4 3 1 2.02 1.02 0.33 o 5 3 1 240.03 225.95 3.66 o 6 3 1 99.72 97.49 2.36 o 7 3 1 8.42 10.15 1.37 o 8 3 1 12.38 10.15 1.16 o 9 3 1 0.10 -0.12 0.69 o 10 3 1 0.12 1.07 1.01 o 11 3 1 1.96 0.87 1.12 o -10 4 1 4.25 3.39 1.27 o -9 4 1 4.43 3.30 1.50 o -8 4 1 0.44 0.69 0.72 o -7 4 1 4.87 4.28 0.88 o -6 4 1 0.95 1.51 0.66 o -5 4 1 79.15 82.94 2.77 o -4 4 1 164.45 154.17 3.56 o -3 4 1 6.98 8.97 0.62 o -2 4 1 67.49 70.58 1.28 o -1 4 1 25.58 27.52 0.78 o 0 4 1 47.62 54.49 1.17 o 1 4 1 82.12 85.96 1.54 o 2 4 1 11.80 12.86 0.75 o 3 4 1 39.18 40.96 1.25 o 4 4 1 22.88 22.16 0.99 o 5 4 1 19.55 21.19 1.37 o 6 4 1 11.34 10.48 0.95 o 7 4 1 0.05 -0.66 0.86 o 8 4 1 33.79 30.05 2.46 o 9 4 1 2.11 3.63 1.87 o 10 4 1 0.83 0.35 1.04 o -9 5 1 0.40 1.78 1.22 o -8 5 1 6.59 9.85 1.32 o -7 5 1 10.01 14.17 1.46 o -6 5 1 1.05 1.27 1.27 o -5 5 1 10.89 13.47 1.30 o -4 5 1 20.19 18.37 1.37 o -3 5 1 4.35 6.50 1.06 o -2 5 1 37.22 38.74 1.42 o -1 5 1 11.07 15.51 0.78 o 0 5 1 10.19 11.74 0.88 o 1 5 1 6.32 6.15 0.70 o 2 5 1 24.56 22.61 1.21 o 3 5 1 0.91 1.01 0.51 o 4 5 1 0.65 0.85 0.65 o 5 5 1 3.32 4.35 0.89 o 6 5 1 0.07 -0.23 0.83 o 7 5 1 0.56 1.33 1.72 o 8 5 1 0.00 0.24 1.02 o -7 6 1 0.13 0.07 0.78 o -6 6 1 0.00 0.02 1.05 o -5 6 1 0.08 1.00 0.76 o -4 6 1 0.21 0.45 1.09 o -3 6 1 0.17 -0.03 1.27 o -2 6 1 9.80 12.74 2.24 o -1 6 1 0.29 -1.25 0.73 o 0 6 1 0.03 1.02 1.60 o 1 6 1 1.81 2.02 0.68 o 2 6 1 4.99 6.91 1.24 o 3 6 1 6.15 9.78 1.44 o 4 6 1 1.92 1.10 0.94 o 5 6 1 2.06 1.37 1.03 o 6 6 1 0.42 -0.38 1.08 o -3 7 1 0.64 1.37 1.64 o -2 7 1 0.32 2.40 1.73 o -1 7 1 1.90 2.14 1.61 o 0 7 1 0.70 0.70 1.43 o 1 7 1 0.08 1.48 1.48 o 2 7 1 0.42 1.08 1.50 o -13 0 2 1.25 0.22 1.23 o -12 0 2 4.58 6.60 1.10 o -11 0 2 44.22 41.90 1.91 o -10 0 2 0.37 0.74 1.18 o -9 0 2 0.79 1.69 0.69 o -8 0 2 0.72 0.32 0.56 o -7 0 2 79.99 87.27 2.28 o -6 0 2 66.06 81.96 3.93 o -5 0 2 1263.17 1278.84 26.28 o -4 0 2 54.16 50.70 1.25 o -3 0 2 85.07 81.85 1.67 o -2 0 2 45.95 20.91 1.08 o -1 0 2 706.76 639.15 10.61 o 0 0 2 335.39 315.51 5.35 o 1 0 2 11162.46 10106.92 212.36 o 2 0 2 10.87 13.32 0.75 o 3 0 2 264.31 258.37 5.73 o 4 0 2 55.59 41.21 1.83 o 5 0 2 0.26 -0.41 0.38 o 6 0 2 45.02 45.06 1.79 o 7 0 2 175.06 178.75 3.99 o 8 0 2 0.38 1.18 0.66 o 9 0 2 22.77 19.44 2.30 o 10 0 2 1.98 1.37 0.87 o 11 0 2 2.54 -1.57 0.95 o -13 1 2 12.95 10.45 1.00 o -12 1 2 17.45 15.45 1.08 o -11 1 2 2.48 3.98 0.62 o -10 1 2 82.56 80.81 1.76 o -9 1 2 271.24 264.43 4.23 o -8 1 2 227.52 231.50 3.71 o -7 1 2 261.43 238.21 3.68 o -6 1 2 417.43 378.09 4.87 o -5 1 2 2485.46 2525.32 32.30 o -4 1 2 834.50 767.47 11.25 o -3 1 2 1015.97 957.63 21.31 o -2 1 2 6165.53 5686.42 81.01 o -1 1 2 341.53 346.71 4.16 o 0 1 2 858.70 792.41 11.43 o 1 1 2 15310.03 13354.51 258.96 o 2 1 2 766.74 711.75 10.35 o 3 1 2 1.05 2.57 0.28 o 4 1 2 825.96 757.26 10.08 o 5 1 2 196.31 188.88 2.99 o 6 1 2 319.39 316.86 5.67 o 7 1 2 197.40 196.70 3.02 o 8 1 2 23.06 23.05 1.00 o 9 1 2 6.41 8.99 0.82 o 10 1 2 7.60 8.14 0.83 o 11 1 2 6.59 7.53 0.88 o -12 2 2 10.28 9.14 1.33 o -11 2 2 1.83 1.57 1.57 o -10 2 2 0.01 -0.72 0.67 o -9 2 2 0.00 -0.15 0.47 o -8 2 2 9.98 11.97 0.79 o -7 2 2 0.63 1.16 0.56 o -6 2 2 11.81 18.11 0.99 o -5 2 2 56.56 67.40 1.40 o -4 2 2 74.17 71.34 1.26 o -3 2 2 48.08 42.82 0.80 o -2 2 2 231.03 227.68 3.19 o -1 2 2 100.61 98.87 2.80 o 1 2 2 505.83 523.74 6.88 o 2 2 2 111.17 106.80 2.06 o 3 2 2 335.93 345.61 6.69 o 4 2 2 7.11 6.72 0.45 o 5 2 2 11.08 8.87 0.43 o 6 2 2 325.44 311.16 4.64 o 7 2 2 4.92 7.21 0.68 o 8 2 2 0.01 -0.45 0.89 o 9 2 2 12.54 9.96 0.94 o 10 2 2 1.70 0.45 0.70 o 11 2 2 0.03 -1.04 0.74 o -12 3 2 24.36 19.43 2.24 o -11 3 2 18.75 17.61 2.07 o -10 3 2 30.68 32.59 2.54 o -9 3 2 65.13 61.10 2.56 o -8 3 2 30.69 29.17 1.66 o -7 3 2 12.51 11.07 0.75 o -6 3 2 456.20 449.48 6.46 o -5 3 2 197.11 197.07 3.16 o -4 3 2 514.36 451.95 6.88 o -3 3 2 250.58 244.23 3.64 o -2 3 2 942.96 919.97 10.22 o -1 3 2 537.60 538.67 6.68 o 0 3 2 15.32 8.49 0.49 o 1 3 2 384.86 340.06 4.03 o 2 3 2 591.85 588.44 7.28 o 3 3 2 94.22 88.65 1.77 o 4 3 2 385.38 155.20 6.29 o 5 3 2 290.46 267.36 4.71 o 6 3 2 20.30 19.83 1.61 o 7 3 2 22.71 22.02 1.51 o 8 3 2 18.36 20.14 1.58 o 9 3 2 14.54 12.55 1.57 o 10 3 2 10.37 9.51 1.93 o -11 4 2 0.31 0.58 1.03 o -10 4 2 6.27 6.75 1.47 o -9 4 2 3.62 5.11 1.03 o -8 4 2 0.14 1.28 0.73 o -7 4 2 4.36 4.74 0.90 o -6 4 2 26.34 24.33 1.55 o -5 4 2 1.45 0.95 0.59 o -4 4 2 157.38 163.10 3.66 o -3 4 2 68.35 69.38 1.41 o -2 4 2 84.60 77.37 1.35 o -1 4 2 14.88 14.87 0.62 o 0 4 2 0.73 0.73 0.42 o 1 4 2 0.48 0.48 0.36 o 2 4 2 28.66 32.86 1.10 o 3 4 2 76.66 78.45 1.80 o 4 4 2 17.58 16.48 0.93 o 5 4 2 10.09 9.87 0.89 o 6 4 2 1.93 2.69 1.29 o 7 4 2 9.06 6.50 1.36 o 8 4 2 0.07 -1.52 0.87 o 9 4 2 0.28 -0.22 1.03 o -9 5 2 7.49 6.87 1.22 o -8 5 2 5.47 6.50 1.16 o -7 5 2 26.91 24.68 1.79 o -6 5 2 38.84 37.62 1.97 o -5 5 2 37.67 39.04 3.20 o -4 5 2 12.09 11.53 2.83 o -3 5 2 88.76 89.49 2.65 o -2 5 2 99.90 94.96 1.84 o -1 5 2 37.55 33.35 1.17 o 0 5 2 30.88 29.76 1.20 o 1 5 2 30.65 27.20 1.12 o 2 5 2 5.42 5.96 0.66 o 3 5 2 33.59 34.21 2.03 o 4 5 2 43.23 45.25 2.19 o 5 5 2 0.85 0.74 1.28 o 6 5 2 3.05 1.87 1.05 o 7 5 2 3.10 3.19 1.23 o 8 5 2 9.89 7.25 1.59 o -7 6 2 2.15 2.19 0.95 o -6 6 2 13.51 13.52 1.43 o -5 6 2 0.44 -0.12 0.67 o -4 6 2 5.53 5.31 1.16 o -3 6 2 4.40 1.42 1.32 o -2 6 2 6.95 8.28 1.58 o -1 6 2 7.49 4.96 1.36 o 0 6 2 4.17 4.66 0.83 o 1 6 2 0.19 0.83 0.65 o 2 6 2 0.20 -0.11 0.71 o 3 6 2 0.48 0.81 0.82 o 4 6 2 3.46 3.37 1.13 o 5 6 2 4.24 6.16 1.75 o 6 6 2 0.37 0.01 1.25 o -3 7 2 0.41 1.85 1.64 o -2 7 2 11.09 10.56 2.44 o -1 7 2 0.00 0.96 1.58 o 0 7 2 0.84 1.63 1.53 o 1 7 2 1.56 0.55 1.54 o -13 1 3 0.64 -0.35 0.65 o -12 1 3 6.87 7.34 0.94 o -11 1 3 24.70 23.20 1.06 o -10 1 3 0.99 0.89 0.50 o -9 1 3 0.01 -0.57 0.43 o -8 1 3 4.77 3.47 0.53 o -7 1 3 1.33 1.78 0.37 o -6 1 3 91.75 95.30 1.57 o -5 1 3 136.42 176.79 2.65 o -4 1 3 564.39 592.20 7.09 o -3 1 3 87.33 86.26 1.39 o -2 1 3 77.78 69.81 1.50 o -1 1 3 22.75 23.85 1.13 o 0 1 3 0.16 3.32 0.52 o 2 1 3 1268.76 1265.32 16.35 o 3 1 3 21.14 25.69 0.67 o 4 1 3 1.73 1.24 0.29 o 5 1 3 3.16 3.05 0.44 o 6 1 3 28.90 27.90 0.94 o 7 1 3 68.92 70.05 1.53 o 8 1 3 5.24 4.74 0.68 o 9 1 3 1.14 0.47 0.64 o 10 1 3 0.13 0.69 0.58 o 11 1 3 0.01 -0.20 0.63 o -13 2 3 0.00 -1.69 0.85 o -12 2 3 38.70 39.36 2.94 o -11 2 3 9.15 8.99 3.42 o -10 2 3 30.28 28.73 1.46 o -9 2 3 4.72 5.06 0.63 o -8 2 3 12.88 11.52 0.78 o -7 2 3 0.15 0.31 0.35 o -6 2 3 309.82 309.39 5.05 o -5 2 3 108.74 131.10 2.41 o -4 2 3 40.83 56.06 1.40 o -3 2 3 205.70 227.20 2.94 o -2 2 3 133.40 134.54 2.01 o -1 2 3 5.36 3.27 0.23 o 0 2 3 598.12 669.94 8.04 o 1 2 3 115.89 108.24 1.82 o 2 2 3 933.38 958.72 16.31 o 3 2 3 38.95 36.21 1.17 o 4 2 3 0.08 0.28 0.22 o 5 2 3 0.48 0.86 0.37 o 6 2 3 230.38 217.31 3.53 o 7 2 3 15.15 15.79 0.96 o 8 2 3 29.38 30.62 1.19 o 9 2 3 0.40 -0.21 0.66 o 10 2 3 0.16 0.57 0.71 o -12 3 3 11.64 7.48 1.88 o -11 3 3 0.75 0.75 1.03 o -10 3 3 4.12 3.37 0.86 o -9 3 3 0.02 -0.39 0.53 o -8 3 3 2.39 2.58 0.59 o -7 3 3 11.06 14.16 0.98 o -6 3 3 11.16 12.85 0.88 o -5 3 3 0.75 0.16 0.33 o -4 3 3 1.69 2.88 0.37 o -3 3 3 14.62 14.07 0.56 o -2 3 3 26.03 30.89 0.75 o -1 3 3 148.49 146.26 3.36 o 0 3 3 95.39 119.01 1.82 o 1 3 3 75.33 80.91 1.38 o 2 3 3 0.47 0.33 0.33 o 3 3 3 13.44 11.97 1.35 o 4 3 3 25.74 24.94 1.13 o 5 3 3 14.25 11.67 1.10 o 6 3 3 16.34 19.13 1.40 o 7 3 3 23.95 21.91 1.58 o 8 3 3 0.79 0.82 0.72 o 9 3 3 1.48 2.07 1.26 o 10 3 3 0.84 -0.37 0.80 o -11 4 3 0.61 0.86 1.08 o -10 4 3 0.65 0.83 0.94 o -9 4 3 23.88 25.33 1.81 o -8 4 3 16.84 18.80 2.07 o -7 4 3 15.52 15.81 1.31 o -6 4 3 4.90 6.41 1.24 o -5 4 3 4.55 5.00 0.72 o -4 4 3 36.56 32.62 1.29 o -3 4 3 135.75 140.06 2.27 o -2 4 3 24.59 24.08 0.83 o -1 4 3 16.33 17.06 0.75 o 0 4 3 0.62 0.95 0.37 o 1 4 3 0.18 0.25 0.36 o 2 4 3 0.00 0.13 0.38 o 3 4 3 0.67 0.39 0.41 o 4 4 3 0.14 -0.48 0.38 o 5 4 3 0.12 -0.50 0.57 o 6 4 3 2.64 2.80 0.82 o 7 4 3 0.00 -1.06 0.61 o 8 4 3 1.19 2.04 1.18 o 9 4 3 5.09 2.55 1.21 o -9 5 3 7.05 7.23 1.43 o -8 5 3 3.30 2.56 0.94 o -7 5 3 31.25 36.61 2.12 o 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