#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/70/2237031.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_2237031_Fobs loop_ _publ_author_name 'Asiri, Abdullah M.' 'Arshad, Muhammad Nadeem' 'Zayed, Mohie E. M.' 'Alamry, Khalid A.' 'Shafiq, Muhammad' _publ_section_title ; Ethyl (Z)-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate ; _journal_coeditor_code SU2515 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3274 _journal_volume 68 _journal_year 2012 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.468 _cell_angle_gamma 90.000 _cell_length_a 4.7480 _cell_length_b 9.9256 _cell_length_c 13.3084 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7952 _[local]_cod_data_source_file su2515Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' exp_32' _shelx_refln_list_code 4 _shelx_f_calc_maximum 43.24 _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' 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 0 -12 0 0.02 0.29 0.19 o 1 -12 0 2.48 1.75 0.38 o 1 -11 0 3.51 2.94 0.45 o 2 -11 0 0.77 1.10 0.40 o 0 -10 0 5.51 5.72 1.06 o 1 -10 0 0.14 0.25 0.14 o 2 -10 0 1.48 1.01 0.19 o 3 -10 0 0.41 0.46 0.14 o 1 -9 0 19.30 18.88 1.01 o 2 -9 0 12.07 10.12 0.95 o 3 -9 0 2.87 1.95 0.54 o 4 -9 0 1.82 1.41 0.30 o 0 -8 0 17.08 20.40 1.64 o 1 -8 0 33.80 34.48 1.68 o 2 -8 0 22.95 22.42 2.22 o 3 -8 0 2.21 1.77 0.66 o 4 -8 0 0.31 0.39 0.15 o 1 -7 0 12.64 12.79 1.47 o 2 -7 0 20.65 17.66 1.19 o 3 -7 0 9.12 8.60 0.85 o 4 -7 0 1.49 1.92 0.52 o 0 -6 0 104.68 120.72 3.36 o 1 -6 0 114.33 129.06 2.30 o 2 -6 0 81.22 81.33 2.02 o 3 -6 0 7.28 4.31 0.43 o 4 -6 0 4.31 5.48 0.92 o 5 -6 0 0.55 0.29 0.19 o 1 -5 0 347.49 400.94 5.60 o 2 -5 0 150.80 162.82 4.45 o 3 -5 0 4.49 5.23 0.47 o 4 -5 0 4.42 4.42 0.89 o 5 -5 0 1.46 1.35 0.39 o 0 -4 0 1126.45 1205.73 5.10 o 1 -4 0 636.39 670.97 6.72 o 2 -4 0 172.20 189.38 4.50 o 3 -4 0 31.10 33.44 1.29 o 4 -4 0 2.60 1.91 0.61 o 5 -4 0 0.92 0.75 0.32 o 1 -3 0 959.11 1000.49 7.43 o 2 -3 0 57.16 51.76 2.23 o 3 -3 0 16.22 19.72 1.66 o 4 -3 0 1.21 0.49 0.41 o 5 -3 0 0.52 0.77 0.37 o 0 -2 0 839.82 812.89 3.75 o 2 -2 0 809.25 871.33 12.72 o 3 -2 0 76.10 75.83 3.16 o 4 -2 0 0.27 0.31 0.16 o 5 -2 0 0.28 0.16 0.24 o 1 -1 0 65.89 65.24 0.61 o 3 -1 0 14.77 13.31 0.86 o 4 -1 0 19.77 20.84 1.06 o 5 -1 0 8.15 9.35 1.13 o 1 0 0 45.43 37.19 0.55 o 2 0 0 241.53 205.86 3.94 o 3 0 0 76.71 71.05 1.95 o 4 0 0 20.45 21.66 1.04 o 5 0 0 0.12 0.00 0.14 o 2 1 0 348.27 339.93 6.26 o 3 1 0 17.01 16.73 1.27 o 4 1 0 21.16 22.54 1.29 o 4 2 0 0.68 0.68 0.36 o -1 -12 1 1.16 1.09 0.31 o 0 -12 1 1.54 1.05 0.25 o 1 -12 1 2.43 1.19 0.20 o -2 -11 1 6.28 5.95 0.80 o -1 -11 1 3.29 2.78 0.31 o 0 -11 1 1.72 1.79 0.51 o 1 -11 1 1.06 0.85 0.40 o 2 -11 1 6.47 5.23 0.36 o -3 -10 1 1.04 1.29 0.23 o -2 -10 1 0.28 0.17 0.10 o -1 -10 1 9.89 10.93 0.75 o 0 -10 1 7.16 7.39 0.63 o 1 -10 1 1.49 1.30 0.34 o 2 -10 1 6.04 5.66 0.64 o 3 -10 1 0.85 0.96 0.29 o -4 -9 1 1.35 0.90 0.24 o -3 -9 1 3.00 2.60 0.58 o -2 -9 1 1.98 1.94 0.42 o -1 -9 1 28.36 29.76 1.65 o 0 -9 1 3.09 3.00 0.43 o 1 -9 1 13.87 15.84 1.58 o 2 -9 1 2.73 1.94 0.45 o 3 -9 1 0.28 0.30 0.19 o 4 -9 1 2.56 2.20 0.36 o -4 -8 1 1.95 1.63 0.44 o -3 -8 1 0.04 -0.10 0.50 o -2 -8 1 11.02 12.59 1.66 o -1 -8 1 9.57 11.09 1.51 o 0 -8 1 7.88 9.14 0.86 o 1 -8 1 20.01 19.24 1.02 o 2 -8 1 16.36 18.00 1.32 o 3 -8 1 6.63 6.09 1.03 o 4 -8 1 0.35 0.30 0.22 o -4 -7 1 1.34 1.31 0.42 o -3 -7 1 3.88 3.64 0.46 o -2 -7 1 21.80 19.61 1.02 o -1 -7 1 7.35 7.95 1.17 o 0 -7 1 222.31 238.72 5.43 o 1 -7 1 23.54 26.97 1.72 o 2 -7 1 7.15 7.17 0.76 o 3 -7 1 56.79 53.73 4.75 o 4 -7 1 2.42 2.04 0.48 o -5 -6 1 0.33 0.24 0.18 o -4 -6 1 0.26 0.49 0.31 o -3 -6 1 5.08 4.68 0.53 o -2 -6 1 0.70 0.59 0.18 o -1 -6 1 77.11 79.29 1.89 o 0 -6 1 241.75 256.57 5.10 o 1 -6 1 103.62 100.88 2.90 o 2 -6 1 73.01 81.07 2.47 o 3 -6 1 37.41 33.78 1.38 o 4 -6 1 1.11 0.80 0.38 o 5 -6 1 0.41 0.18 0.23 o -5 -5 1 6.99 6.47 0.84 o -4 -5 1 2.37 3.25 0.73 o -3 -5 1 0.77 0.98 0.19 o -2 -5 1 14.69 16.45 1.41 o -1 -5 1 44.01 38.74 1.80 o 0 -5 1 82.89 78.71 1.43 o 1 -5 1 437.34 489.05 4.65 o 2 -5 1 160.14 183.47 4.69 o 3 -5 1 19.11 18.26 1.01 o 4 -5 1 2.51 2.08 0.64 o 5 -5 1 0.39 0.32 0.21 o -5 -4 1 1.82 1.50 0.46 o -4 -4 1 3.62 3.03 0.51 o -3 -4 1 6.56 5.86 0.47 o -2 -4 1 145.84 151.97 4.09 o -1 -4 1 485.22 508.10 5.94 o 0 -4 1 674.95 695.35 7.86 o 1 -4 1 60.06 68.24 1.59 o 2 -4 1 875.99 948.78 10.18 o 3 -4 1 132.99 130.30 3.35 o 4 -4 1 12.62 13.14 1.52 o 5 -4 1 1.23 0.84 0.36 o -5 -3 1 5.26 5.40 0.88 o -4 -3 1 20.46 22.81 1.95 o -3 -3 1 113.18 119.49 4.11 o -2 -3 1 14.66 17.56 1.29 o -1 -3 1 813.85 845.73 7.02 o 0 -3 1 75.96 71.94 0.83 o 1 -3 1 12.83 11.28 0.61 o 2 -3 1 205.60 245.28 4.91 o 3 -3 1 6.39 6.62 1.01 o 4 -3 1 2.81 4.06 0.88 o 5 -3 1 1.28 0.58 0.29 o -5 -2 1 8.04 8.38 1.08 o -4 -2 1 0.08 -0.09 0.15 o -3 -2 1 29.10 27.16 1.30 o -2 -2 1 249.46 233.55 3.04 o -1 -2 1 71.06 71.14 1.54 o 0 -2 1 1437.41 1426.71 3.99 o 2 -2 1 62.49 69.01 2.10 o 3 -2 1 2.51 2.48 0.58 o 4 -2 1 14.92 13.34 1.43 o 5 -2 1 2.69 2.61 0.63 o -5 -1 1 13.01 13.63 1.32 o -4 -1 1 33.71 35.25 1.17 o -3 -1 1 14.04 15.11 0.93 o -2 -1 1 196.81 182.32 2.50 o -1 -1 1 1560.91 1420.02 4.83 o 0 -1 1 1006.59 973.54 4.28 o 1 -1 1 1127.58 1153.61 4.18 o 2 -1 1 2.54 1.47 0.20 o 3 -1 1 54.33 63.18 2.42 o 4 -1 1 1.19 1.66 0.30 o 5 -1 1 0.30 0.37 0.28 o -5 0 1 0.88 0.28 0.21 o -4 0 1 1.33 0.21 0.24 o -3 0 1 13.47 10.10 0.74 o -2 0 1 13.02 12.59 0.83 o -1 0 1 1235.77 1187.63 3.90 o 1 0 1 17.70 18.05 0.76 o 2 0 1 189.47 171.15 1.91 o 3 0 1 459.74 466.91 6.53 o 4 0 1 7.25 7.63 0.79 o 5 0 1 0.92 0.82 0.34 o -4 1 1 30.55 33.11 1.76 o -3 1 1 13.12 13.43 1.08 o -2 1 1 177.48 175.32 2.94 o 2 1 1 2.73 1.44 0.31 o 4 1 1 1.78 2.22 0.40 o -4 2 1 0.16 0.50 0.22 o -2 2 1 241.50 222.96 2.90 o 4 2 1 14.56 13.65 1.43 o -1 -12 2 0.30 0.12 0.13 o 0 -12 2 2.85 2.45 0.46 o 1 -12 2 0.02 -0.14 0.14 o -2 -11 2 3.23 2.67 0.33 o -1 -11 2 0.17 -0.02 0.15 o 0 -11 2 2.63 3.09 0.35 o 1 -11 2 0.20 0.23 0.23 o 2 -11 2 1.70 2.05 0.28 o -3 -10 2 0.81 0.44 0.13 o -2 -10 2 1.27 0.83 0.26 o -1 -10 2 11.62 12.55 0.79 o 0 -10 2 3.07 2.49 0.38 o 1 -10 2 1.06 1.25 0.30 o 2 -10 2 10.02 7.41 1.06 o 3 -10 2 1.15 1.43 0.36 o -4 -9 2 2.02 1.80 0.29 o -3 -9 2 3.00 2.83 0.57 o -2 -9 2 2.73 2.26 0.43 o -1 -9 2 12.85 16.04 0.96 o 0 -9 2 3.36 3.65 0.46 o 1 -9 2 13.44 16.23 0.96 o 2 -9 2 0.46 0.39 0.24 o 3 -9 2 1.57 0.74 0.37 o 4 -9 2 3.53 4.19 0.48 o -4 -8 2 1.76 2.15 0.30 o -3 -8 2 4.55 3.94 0.43 o -2 -8 2 6.86 9.42 0.93 o -1 -8 2 7.70 8.04 0.82 o 0 -8 2 13.84 15.06 0.76 o 1 -8 2 53.82 54.80 1.76 o 2 -8 2 14.72 14.79 1.21 o 3 -8 2 16.96 14.72 1.58 o 4 -8 2 7.39 7.02 0.83 o -4 -7 2 4.46 5.33 0.82 o -3 -7 2 14.67 15.54 1.89 o -2 -7 2 6.19 6.41 0.52 o -1 -7 2 24.53 24.99 1.06 o 0 -7 2 43.28 48.64 2.57 o 1 -7 2 9.75 11.22 0.81 o 2 -7 2 4.77 4.74 0.98 o 3 -7 2 4.24 5.03 0.81 o 4 -7 2 0.98 0.58 0.20 o -5 -6 2 3.34 4.50 0.58 o -4 -6 2 0.41 0.56 0.36 o -3 -6 2 25.80 27.16 1.33 o -2 -6 2 9.58 9.86 0.61 o -1 -6 2 88.95 90.35 3.08 o 0 -6 2 46.19 55.33 2.65 o 1 -6 2 79.28 74.97 1.95 o 2 -6 2 10.11 11.00 0.91 o 3 -6 2 132.93 132.09 4.35 o 4 -6 2 21.30 14.26 1.40 o 5 -6 2 0.55 0.74 0.15 o -5 -5 2 1.24 1.32 0.39 o -4 -5 2 11.92 12.17 1.48 o -3 -5 2 28.87 26.69 1.08 o -2 -5 2 159.43 176.19 4.73 o -1 -5 2 103.37 105.70 3.07 o 0 -5 2 95.96 104.22 2.01 o 1 -5 2 69.58 79.81 1.90 o 2 -5 2 26.51 29.47 1.90 o 3 -5 2 5.27 3.90 0.56 o 4 -5 2 10.13 10.93 1.35 o 5 -5 2 1.17 1.24 0.23 o -5 -4 2 0.11 -0.03 0.19 o -4 -4 2 24.28 25.08 1.20 o -3 -4 2 16.36 16.20 0.77 o -2 -4 2 22.97 24.26 1.66 o -1 -4 2 6.43 4.96 0.61 o 0 -4 2 245.98 233.53 3.73 o 1 -4 2 253.33 250.42 2.65 o 2 -4 2 733.08 729.35 9.15 o 3 -4 2 4.02 5.45 0.65 o 4 -4 2 5.00 5.12 0.95 o 5 -4 2 0.90 0.93 0.39 o -5 -3 2 4.13 4.08 0.77 o -4 -3 2 88.29 94.08 2.30 o -3 -3 2 50.41 51.71 2.69 o -2 -3 2 41.10 32.45 1.79 o -1 -3 2 74.86 91.80 2.39 o 0 -3 2 394.48 326.61 27.80 o 1 -3 2 5.23 6.77 0.50 o 2 -3 2 1462.88 1547.73 11.99 o 3 -3 2 33.16 32.43 2.25 o 4 -3 2 5.02 4.26 0.87 o 5 -3 2 4.94 4.52 0.78 o -5 -2 2 19.30 21.32 1.67 o -4 -2 2 12.89 11.36 0.79 o -3 -2 2 14.04 14.26 0.96 o -2 -2 2 123.63 121.01 2.25 o -1 -2 2 60.06 57.06 1.14 o 0 -2 2 1869.74 1766.36 35.37 o 1 -2 2 1664.19 1562.87 9.17 o 2 -2 2 260.05 248.03 4.25 o 4 -2 2 64.46 68.48 3.41 o 5 -2 2 3.38 3.87 0.76 o -5 -1 2 28.81 31.00 2.58 o -4 -1 2 19.45 21.43 1.08 o -3 -1 2 149.67 160.35 3.94 o -2 -1 2 229.36 227.53 3.90 o -1 -1 2 154.90 148.51 1.36 o 1 -1 2 936.97 963.95 4.51 o 2 -1 2 247.63 249.84 2.28 o 4 -1 2 17.99 19.95 1.82 o 5 -1 2 1.39 1.46 0.50 o -5 0 2 3.42 4.46 0.85 o -4 0 2 0.02 0.03 0.13 o -3 0 2 15.60 13.62 0.87 o -2 0 2 32.55 35.97 0.98 o 0 0 2 71.04 58.68 2.21 o 2 0 2 965.43 934.49 5.18 o 3 0 2 23.35 21.72 1.33 o 4 0 2 4.06 3.23 1.39 o 5 0 2 1.35 1.46 0.50 o -5 1 2 30.05 35.26 2.26 o -4 1 2 15.91 16.60 1.19 o -2 1 2 234.12 232.77 2.48 o -1 1 2 147.50 144.85 1.74 o 2 1 2 248.58 248.38 4.36 o 3 1 2 135.82 142.47 2.58 o 4 1 2 19.98 21.07 1.74 o -4 2 2 12.92 11.99 1.00 o 1 2 2 1528.73 1541.45 5.78 o 3 2 2 114.81 115.54 3.52 o -4 3 2 97.08 97.91 3.68 o -3 4 2 18.22 17.43 1.51 o -3 5 2 33.63 29.57 2.08 o -1 -12 3 0.63 0.90 0.25 o 0 -12 3 0.66 0.42 0.24 o 1 -12 3 0.66 0.48 0.19 o -2 -11 3 0.70 0.66 0.20 o -1 -11 3 8.92 9.35 0.72 o 0 -11 3 0.73 0.57 0.13 o 1 -11 3 0.62 0.51 0.14 o 2 -11 3 0.94 0.98 0.20 o -3 -10 3 0.50 0.76 0.27 o -2 -10 3 0.04 -0.04 0.16 o -1 -10 3 32.16 34.77 1.69 o 0 -10 3 1.75 0.97 0.21 o 1 -10 3 4.41 4.01 0.55 o 2 -10 3 4.97 4.18 0.74 o 3 -10 3 0.65 0.54 0.24 o -4 -9 3 0.19 -0.11 0.11 o -3 -9 3 16.09 17.10 1.26 o -2 -9 3 2.62 1.75 0.40 o -1 -9 3 20.25 22.57 1.15 o 0 -9 3 19.63 19.55 0.89 o 1 -9 3 5.25 6.15 0.61 o 2 -9 3 3.07 4.79 0.66 o 3 -9 3 1.32 0.83 0.37 o -4 -8 3 0.84 1.27 0.32 o -3 -8 3 6.48 5.31 0.51 o -2 -8 3 15.74 13.52 1.15 o -1 -8 3 1.53 1.03 0.21 o 0 -8 3 33.84 37.60 1.23 o 1 -8 3 17.15 17.39 1.01 o 2 -8 3 9.05 8.91 0.94 o 3 -8 3 5.02 4.57 0.88 o 4 -8 3 14.75 16.30 1.21 o -4 -7 3 7.53 9.46 1.08 o -3 -7 3 18.03 14.10 0.96 o -2 -7 3 20.46 22.39 0.99 o -1 -7 3 72.67 69.66 1.42 o 0 -7 3 96.12 103.54 2.75 o 1 -7 3 28.06 31.81 1.12 o 2 -7 3 4.99 5.65 0.73 o 3 -7 3 0.36 1.31 0.55 o 4 -7 3 2.80 2.57 0.37 o -5 -6 3 1.71 1.74 0.35 o -4 -6 3 0.31 0.22 0.25 o -3 -6 3 53.05 45.95 1.73 o -2 -6 3 18.45 20.05 0.90 o -1 -6 3 42.17 53.56 2.52 o 0 -6 3 41.05 40.24 1.49 o 1 -6 3 29.82 26.86 1.98 o 2 -6 3 37.37 35.77 1.64 o 3 -6 3 91.77 88.49 3.50 o 4 -6 3 5.74 4.06 0.52 o 5 -6 3 0.10 0.01 0.07 o -5 -5 3 2.04 2.27 0.50 o -4 -5 3 2.05 1.79 0.32 o -3 -5 3 131.89 129.42 2.38 o -2 -5 3 181.76 175.10 4.79 o -1 -5 3 40.98 36.78 1.95 o 0 -5 3 33.57 34.71 1.71 o 1 -5 3 119.38 124.03 2.44 o 2 -5 3 43.15 44.00 2.38 o 3 -5 3 97.58 89.97 2.65 o 4 -5 3 4.59 3.41 0.73 o 5 -5 3 0.07 0.21 0.19 o -5 -4 3 0.12 0.17 0.21 o -4 -4 3 59.83 65.17 1.93 o -3 -4 3 5.28 5.75 0.48 o -2 -4 3 65.72 72.15 2.91 o -1 -4 3 35.06 40.87 1.85 o 0 -4 3 47.88 49.92 1.15 o 1 -4 3 85.80 67.11 1.83 o 2 -4 3 256.53 266.79 5.74 o 3 -4 3 79.46 79.39 2.49 o 4 -4 3 7.21 7.57 1.16 o 5 -4 3 13.80 13.29 1.21 o -5 -3 3 1.57 1.70 0.50 o -4 -3 3 103.97 107.60 2.99 o -3 -3 3 57.53 58.35 3.61 o -2 -3 3 245.74 247.86 3.15 o -1 -3 3 348.11 364.73 3.50 o 0 -3 3 528.03 478.16 3.75 o 1 -3 3 153.86 152.98 2.44 o 2 -3 3 82.81 85.50 2.94 o 3 -3 3 28.07 29.86 2.01 o 4 -3 3 1.80 1.93 0.64 o 5 -3 3 1.96 2.60 0.60 o -5 -2 3 0.24 0.33 0.25 o -4 -2 3 12.55 12.87 1.07 o -3 -2 3 32.88 32.77 1.48 o -2 -2 3 0.23 0.10 0.07 o -1 -2 3 48.59 46.67 0.71 o 0 -2 3 468.62 471.15 3.43 o 1 -2 3 417.77 409.15 4.91 o 2 -2 3 174.97 172.23 3.83 o 4 -2 3 11.04 12.37 1.46 o 5 -2 3 3.22 3.50 0.70 o -5 -1 3 49.75 53.82 3.25 o -4 -1 3 5.26 5.82 0.57 o -3 -1 3 198.79 204.53 3.52 o -2 -1 3 361.93 367.48 4.41 o -1 -1 3 637.84 630.11 3.15 o 0 -1 3 15.93 19.02 0.48 o 1 -1 3 138.96 134.29 1.82 o 2 -1 3 2.82 1.31 0.36 o 4 -1 3 32.85 37.50 2.51 o 5 -1 3 0.66 0.66 0.32 o -5 0 3 9.15 11.00 1.30 o -4 0 3 6.76 6.63 0.59 o -3 0 3 40.15 38.82 1.52 o 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