#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:36 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181261 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/39/2233971.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_2233971_Fobs loop_ _publ_author_name 'Sun, Yongling' _publ_section_title ; Dimethyl 4,5-dichlorobenzene-1,2-dicarboxylate ; _journal_coeditor_code RK2334 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o834 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.779 _cell_angle_beta 109.040 _cell_angle_gamma 91.864 _cell_length_a 7.1906 _cell_length_b 7.8410 _cell_length_c 10.6205 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file rk2334Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 111108g in P-1 ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 84.54 _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 3 0 0 216.45 228.16 2.69 o 4 0 0 1351.92 1437.40 12.16 o 5 0 0 15.05 14.60 1.58 o 6 0 0 4.48 0.10 1.24 o 7 0 0 4.01 4.10 1.29 o 8 0 0 2.32 0.00 1.18 o -8 1 0 0.07 1.35 1.23 o -7 1 0 0.07 0.69 1.12 o -6 1 0 5.87 6.59 1.48 o -5 1 0 41.11 41.46 1.36 o -4 1 0 4.91 1.85 0.42 o -3 1 0 159.67 145.53 2.49 o -2 1 0 324.89 355.42 2.64 o -1 1 0 2718.51 2632.05 7.96 o 1 1 0 1322.27 1373.29 6.59 o 2 1 0 1746.34 1824.37 9.20 o 3 1 0 62.41 63.15 2.25 o 4 1 0 65.94 70.15 2.80 o 5 1 0 8.36 9.10 1.37 o 6 1 0 3.76 8.73 1.62 o 7 1 0 1.03 1.48 1.13 o -8 2 0 0.65 1.22 0.74 o -7 2 0 6.83 5.32 0.97 o -6 2 0 0.51 0.11 0.62 o -5 2 0 44.48 39.23 1.34 o -4 2 0 0.31 0.34 0.15 o -3 2 0 33.34 30.42 0.84 o -2 2 0 110.35 104.21 2.33 o -1 2 0 1095.77 1089.26 3.58 o 0 2 0 0.18 1.17 0.17 o 1 2 0 4043.08 4003.28 52.70 o 2 2 0 637.73 615.34 3.58 o 3 2 0 521.70 513.00 10.52 o 4 2 0 135.04 133.06 3.91 o 5 2 0 218.03 216.86 5.51 o 6 2 0 78.58 83.13 3.93 o 7 2 0 7.86 9.01 1.77 o -7 3 0 4.69 4.19 1.26 o -6 3 0 82.13 80.61 2.31 o -5 3 0 75.80 74.38 2.02 o -4 3 0 35.68 31.74 2.23 o -3 3 0 942.39 899.23 8.35 o -2 3 0 22.61 27.69 0.57 o -1 3 0 302.90 289.90 2.07 o 0 3 0 2663.38 2809.37 6.85 o 1 3 0 73.41 75.08 1.25 o 2 3 0 686.39 758.34 6.25 o 3 3 0 122.45 121.15 2.53 o 4 3 0 244.66 263.66 9.32 o 5 3 0 0.91 0.42 0.80 o 6 3 0 5.15 3.77 1.24 o 7 3 0 0.00 0.34 0.97 o -7 4 0 7.41 7.19 1.52 o -6 4 0 7.74 9.51 1.42 o -5 4 0 19.28 18.99 1.08 o -4 4 0 51.02 49.29 1.69 o -3 4 0 16.15 17.59 0.94 o -2 4 0 30.81 32.23 0.78 o -1 4 0 21.65 23.11 0.73 o 0 4 0 470.87 515.98 3.44 o 1 4 0 5.94 6.77 0.61 o 2 4 0 488.46 522.16 5.05 o 3 4 0 129.85 124.74 4.14 o 4 4 0 49.72 48.81 1.91 o 5 4 0 56.58 59.64 3.27 o 6 4 0 0.68 0.29 0.81 o -7 5 0 0.62 0.00 0.68 o -6 5 0 0.24 0.45 0.53 o -5 5 0 12.33 12.44 1.01 o -4 5 0 0.61 0.49 0.44 o -3 5 0 25.22 22.62 1.02 o -2 5 0 31.07 28.91 0.88 o -1 5 0 141.44 158.32 3.58 o 0 5 0 9.71 8.12 0.66 o 1 5 0 11.44 17.22 1.19 o 2 5 0 143.93 141.63 2.87 o 3 5 0 22.71 22.90 1.32 o 4 5 0 13.59 12.03 1.09 o 5 5 0 4.79 2.94 0.75 o 6 5 0 5.95 5.78 1.33 o -6 6 0 7.15 10.78 1.13 o -5 6 0 3.41 2.62 0.75 o -4 6 0 45.90 48.52 1.86 o -3 6 0 34.99 37.49 1.55 o -2 6 0 154.78 154.02 2.95 o -1 6 0 0.49 0.56 0.49 o 0 6 0 28.72 29.23 2.15 o 1 6 0 0.85 1.01 0.53 o 2 6 0 25.92 28.74 1.43 o 3 6 0 16.96 17.15 1.23 o 4 6 0 1.60 1.19 0.60 o 5 6 0 0.48 0.65 1.47 o -5 7 0 4.69 1.49 0.54 o -4 7 0 1.70 1.71 0.58 o -3 7 0 21.42 22.75 1.55 o -2 7 0 26.11 24.09 1.36 o -1 7 0 34.99 37.92 1.63 o 0 7 0 125.63 124.43 4.76 o 1 7 0 8.00 7.45 0.85 o 2 7 0 99.20 102.33 2.89 o 3 7 0 2.20 1.68 0.70 o 4 7 0 15.01 18.41 1.49 o -4 8 0 0.37 3.69 1.18 o -3 8 0 14.35 10.74 1.71 o -2 8 0 2.74 5.65 1.27 o -1 8 0 42.27 38.85 2.91 o 0 8 0 7.16 9.82 1.63 o 1 8 0 4.47 4.13 1.00 o 2 8 0 0.27 0.00 0.99 o 3 8 0 0.14 0.00 1.30 o -2 9 0 0.39 0.00 1.06 o -1 9 0 12.26 9.04 1.66 o 0 9 0 0.07 1.03 0.85 o 1 9 0 17.05 15.51 2.13 o -1 -9 1 0.22 0.00 0.92 o 0 -9 1 4.46 5.98 1.52 o 1 -9 1 4.73 3.43 1.14 o 2 -9 1 17.39 15.90 2.17 o -3 -8 1 0.11 1.03 0.95 o -2 -8 1 12.23 11.02 1.77 o -1 -8 1 0.27 1.93 0.98 o 0 -8 1 5.16 6.48 1.46 o 1 -8 1 7.19 10.72 1.73 o 2 -8 1 0.45 1.50 1.09 o 3 -8 1 9.01 15.72 1.92 o 4 -8 1 0.68 2.55 1.08 o -5 -7 1 24.15 22.94 2.71 o -4 -7 1 11.25 10.09 1.84 o -3 -7 1 58.31 57.26 2.72 o -2 -7 1 5.73 4.69 0.73 o -1 -7 1 146.04 150.95 3.12 o 0 -7 1 69.52 62.70 3.42 o 1 -7 1 94.97 99.39 2.45 o 2 -7 1 104.78 106.24 2.56 o 3 -7 1 85.02 88.18 2.44 o 4 -7 1 145.37 143.02 5.22 o 5 -7 1 13.34 13.40 1.85 o -5 -6 1 4.86 4.27 0.86 o -4 -6 1 0.51 0.76 0.52 o -3 -6 1 7.01 7.55 0.83 o -2 -6 1 29.55 29.33 1.41 o -1 -6 1 4.34 4.46 0.58 o 0 -6 1 186.06 167.98 5.02 o 1 -6 1 7.12 9.36 0.74 o 2 -6 1 1.05 6.19 3.32 o 3 -6 1 64.09 72.22 2.08 o 4 -6 1 77.63 81.83 4.53 o 5 -6 1 19.67 20.34 1.38 o 6 -6 1 74.58 81.34 2.77 o -6 -5 1 0.89 0.57 0.79 o -5 -5 1 22.93 21.76 1.46 o -4 -5 1 2.64 5.01 1.38 o -3 -5 1 132.99 143.41 2.96 o -2 -5 1 115.85 113.30 2.41 o -1 -5 1 399.65 389.00 4.13 o 0 -5 1 538.08 520.56 4.52 o 1 -5 1 187.92 196.18 2.15 o 2 -5 1 402.49 411.74 5.33 o 3 -5 1 0.06 0.20 0.37 o 4 -5 1 66.31 67.27 2.07 o 5 -5 1 4.59 4.82 0.62 o 6 -5 1 1.63 0.59 0.82 o -7 -4 1 0.53 1.87 1.09 o -6 -4 1 12.69 14.26 1.81 o -5 -4 1 19.94 16.02 1.24 o -4 -4 1 111.43 115.76 3.75 o -3 -4 1 18.75 18.50 1.15 o -2 -4 1 58.38 60.38 1.74 o -1 -4 1 50.25 49.72 1.04 o 0 -4 1 357.43 384.03 2.78 o 1 -4 1 315.75 325.90 2.09 o 2 -4 1 0.60 0.44 0.18 o 3 -4 1 0.72 0.00 0.38 o 4 -4 1 3.91 2.87 0.73 o 5 -4 1 1.88 3.32 0.61 o 6 -4 1 0.10 0.56 0.74 o 7 -4 1 2.44 3.07 1.09 o -7 -3 1 0.01 1.42 0.90 o -6 -3 1 86.58 90.04 4.00 o -5 -3 1 1.01 0.86 0.79 o -4 -3 1 0.09 0.69 0.47 o -3 -3 1 395.39 372.34 4.19 o -2 -3 1 241.97 224.08 3.84 o -1 -3 1 52.26 52.32 1.03 o 0 -3 1 2461.27 2488.65 5.29 o 1 -3 1 4.36 4.89 0.26 o 2 -3 1 421.56 404.44 4.59 o 3 -3 1 43.94 40.96 1.82 o 4 -3 1 28.56 27.38 1.03 o 5 -3 1 0.10 0.44 0.40 o 6 -3 1 5.30 5.46 0.70 o 7 -3 1 0.34 0.70 0.68 o -7 -2 1 40.92 38.49 3.09 o -6 -2 1 103.74 107.26 4.40 o -5 -2 1 43.12 36.81 2.29 o -4 -2 1 345.81 350.07 5.93 o -3 -2 1 132.19 126.20 3.43 o -2 -2 1 97.31 97.86 1.92 o -1 -2 1 3032.30 3062.06 5.04 o 0 -2 1 958.86 962.56 2.30 o 1 -2 1 2698.57 2768.66 7.29 o 2 -2 1 575.28 568.72 6.69 o 3 -2 1 0.25 0.99 0.32 o 4 -2 1 64.41 63.19 1.98 o 5 -2 1 20.08 22.50 2.14 o 6 -2 1 19.25 21.73 2.17 o 7 -2 1 12.68 13.94 1.95 o -8 -1 1 8.35 6.56 1.66 o -7 -1 1 4.62 7.56 1.55 o -6 -1 1 2.78 3.79 1.17 o -5 -1 1 0.01 0.65 0.82 o -4 -1 1 79.92 75.96 2.80 o -3 -1 1 266.53 254.01 2.88 o -2 -1 1 152.46 156.84 1.18 o -1 -1 1 60.35 65.66 0.84 o 0 -1 1 2.18 2.45 0.29 o 1 -1 1 10.91 13.92 0.69 o 2 -1 1 1277.93 1306.44 5.82 o 3 -1 1 34.71 39.87 1.26 o 4 -1 1 169.02 180.62 3.00 o 5 -1 1 80.86 78.79 3.44 o 6 -1 1 49.78 54.68 3.22 o 7 -1 1 7.92 6.47 1.50 o -8 0 1 58.64 52.48 3.79 o -7 0 1 36.61 37.63 2.92 o -6 0 1 684.08 673.81 10.36 o -5 0 1 171.55 177.85 4.79 o -4 0 1 2018.88 2051.05 7.81 o -3 0 1 1123.73 1118.49 7.11 o -2 0 1 5878.23 6008.68 10.30 o 1 0 1 69.01 68.59 1.08 o 2 0 1 189.42 225.06 2.03 o 3 0 1 13.64 17.35 1.28 o 4 0 1 0.02 2.67 0.87 o 5 0 1 5.67 5.41 1.15 o 6 0 1 0.21 2.02 1.14 o 7 0 1 0.85 0.75 1.00 o -8 1 1 55.86 56.18 2.76 o -7 1 1 53.79 56.44 2.54 o -6 1 1 523.84 568.78 9.52 o -5 1 1 219.60 215.79 6.92 o -4 1 1 2651.97 2693.66 8.77 o -3 1 1 159.26 160.94 1.41 o -2 1 1 6143.74 5738.60 16.35 o -1 1 1 321.83 296.16 1.40 o 0 1 1 321.97 317.22 2.11 o 1 1 1 135.56 135.12 1.73 o 2 1 1 123.49 104.92 2.62 o 3 1 1 726.58 771.84 8.33 o 4 1 1 123.09 135.34 4.00 o 5 1 1 76.63 79.27 3.54 o 6 1 1 6.10 4.25 1.21 o 7 1 1 19.36 25.51 2.55 o -8 2 1 1.23 1.07 0.95 o -7 2 1 15.49 13.10 1.79 o -6 2 1 1.55 1.02 0.96 o -5 2 1 2.49 2.43 0.84 o -4 2 1 91.73 91.38 1.74 o -3 2 1 96.98 88.41 2.61 o -2 2 1 24.91 20.78 0.73 o -1 2 1 3810.19 3706.46 9.24 o 0 2 1 413.54 403.71 3.03 o 1 2 1 1463.50 1444.22 6.57 o 2 2 1 563.66 598.96 4.91 o 3 2 1 446.88 464.21 6.75 o 4 2 1 107.70 108.66 3.74 o 5 2 1 8.01 5.03 1.14 o 6 2 1 27.23 26.07 2.38 o 7 2 1 0.03 0.50 0.96 o -8 3 1 0.13 0.83 1.06 o -7 3 1 0.39 1.36 1.01 o -6 3 1 41.60 39.88 2.70 o -5 3 1 21.47 26.37 1.12 o -4 3 1 229.39 225.33 2.84 o -3 3 1 265.55 264.97 4.40 o -2 3 1 1563.47 1528.47 7.56 o -1 3 1 69.76 64.53 0.99 o 0 3 1 1472.62 1597.10 7.89 o 1 3 1 0.15 0.72 0.47 o 2 3 1 609.91 658.56 5.54 o 3 3 1 23.01 22.37 1.21 o 4 3 1 47.28 52.71 2.76 o 5 3 1 13.40 14.08 1.67 o 6 3 1 4.61 3.03 1.11 o 7 3 1 1.26 2.30 1.18 o -7 4 1 3.16 1.93 0.89 o -6 4 1 27.35 24.66 2.14 o -5 4 1 6.77 7.12 0.56 o -4 4 1 142.90 152.20 2.83 o -3 4 1 27.13 29.23 1.69 o -2 4 1 274.96 323.19 3.60 o -1 4 1 9.58 8.50 0.62 o 0 4 1 13.87 7.58 1.40 o 1 4 1 56.83 39.71 1.82 o 2 4 1 16.78 11.81 1.48 o 3 4 1 32.28 33.62 1.58 o 4 4 1 54.73 57.69 2.19 o 5 4 1 0.60 0.00 1.09 o 6 4 1 1.05 1.31 1.03 o -7 5 1 6.18 6.36 1.37 o -6 5 1 5.32 4.44 0.76 o -5 5 1 8.83 8.77 0.88 o -4 5 1 139.71 135.83 2.84 o -3 5 1 0.13 0.57 0.27 o -2 5 1 190.28 185.36 3.04 o -1 5 1 449.72 434.56 8.68 o 0 5 1 266.94 274.13 3.82 o 1 5 1 256.45 259.95 3.87 o 2 5 1 0.01 0.36 0.47 o 3 5 1 88.36 91.47 3.27 o 4 5 1 1.67 1.17 0.62 o 5 5 1 7.34 5.51 1.29 o 6 5 1 0.53 0.00 0.96 o -6 6 1 1.52 1.00 0.56 o -5 6 1 11.11 12.18 1.20 o -4 6 1 2.96 2.12 0.97 o -3 6 1 9.45 9.98 0.89 o -2 6 1 0.77 0.00 0.42 o -1 6 1 5.95 4.11 0.79 o 0 6 1 4.28 4.93 1.05 o 1 6 1 8.04 6.13 0.73 o 2 6 1 68.13 61.65 2.19 o 3 6 1 24.87 28.71 1.66 o 4 6 1 87.75 92.16 3.05 o 5 6 1 31.63 33.55 2.74 o -5 7 1 0.39 0.00 0.55 o -4 7 1 4.16 5.62 0.80 o -3 7 1 10.13 9.68 0.92 o -2 7 1 18.06 23.28 1.38 o -1 7 1 3.22 3.79 0.99 o 0 7 1 1.14 0.00 1.01 o 1 7 1 23.04 25.10 1.52 o 2 7 1 13.60 11.70 1.17 o 3 7 1 4.02 4.82 0.91 o 4 7 1 61.88 64.46 2.70 o -4 8 1 9.41 8.13 1.56 o -3 8 1 2.70 3.36 0.69 o -2 8 1 11.45 10.75 1.07 o -1 8 1 6.67 4.53 0.80 o 0 8 1 16.04 15.97 1.25 o 1 8 1 4.32 3.68 1.05 o 2 8 1 1.11 1.44 0.66 o 3 8 1 2.80 1.48 0.65 o -2 9 1 0.25 0.63 0.93 o -1 9 1 57.79 62.64 3.91 o 0 9 1 2.01 2.13 1.08 o -1 -9 2 0.38 0.64 0.76 o 0 -9 2 16.26 16.52 2.15 o 1 -9 2 0.86 0.00 1.07 o 2 -9 2 0.67 0.00 0.88 o -4 -8 2 2.38 0.99 1.18 o -3 -8 2 63.61 72.93 4.29 o -2 -8 2 7.11 8.60 1.61 o -1 -8 2 147.78 159.65 5.98 o 0 -8 2 38.84 46.88 3.23 o 1 -8 2 106.30 103.21 4.82 o 2 -8 2 16.44 21.95 2.28 o 3 -8 2 1.11 1.74 1.02 o 4 -8 2 4.70 5.26 1.45 o -5 -7 2 11.95 8.92 1.77 o -4 -7 2 0.65 0.65 0.99 o -3 -7 2 71.36 71.41 3.91 o -2 -7 2 21.80 21.06 1.19 o -1 -7 2 29.94 31.50 1.35 o 0 -7 2 76.02 74.10 3.68 o 1 -7 2 26.54 24.08 2.20 o 2 -7 2 251.79 267.34 6.92 o 3 -7 2 1.97 0.69 0.88 o 4 -7 2 135.84 131.87 5.15 o 5 -7 2 2.72 3.43 1.28 o -6 -6 2 2.01 1.81 1.09 o -5 -6 2 0.88 0.21 0.53 o -4 -6 2 58.98 60.41 2.69 o -3 -6 2 0.15 0.41 0.48 o -2 -6 2 412.42 428.97 4.71 o -1 -6 2 10.03 7.49 0.57 o 0 -6 2 1055.63 1078.49 6.49 o 1 -6 2 0.43 0.19 0.32 o 2 -6 2 821.83 838.51 6.66 o 3 -6 2 48.87 43.77 1.65 o 4 -6 2 242.66 259.57 10.73 o 5 -6 2 43.33 42.94 1.93 o 6 -6 2 40.77 43.50 3.30 o -6 -5 2 38.20 37.81 2.60 o -5 -5 2 4.33 3.83 0.73 o -4 -5 2 167.72 160.26 3.29 o -3 -5 2 88.26 87.01 2.16 o -2 -5 2 383.35 374.89 4.01 o -1 -5 2 160.85 153.61 1.80 o 0 -5 2 0.05 0.14 0.27 o 1 -5 2 178.11 187.50 1.63 o 2 -5 2 3.20 4.94 0.54 o 3 -5 2 2.67 1.45 0.39 o 4 -5 2 12.70 11.69 2.33 o 5 -5 2 0.71 0.98 0.49 o 6 -5 2 0.45 0.92 1.34 o -7 -4 2 25.15 29.68 2.57 o -6 -4 2 11.30 8.47 1.44 o -5 -4 2 27.59 28.24 1.51 o -4 -4 2 28.03 31.85 4.05 o -3 -4 2 99.44 94.60 2.11 o -2 -4 2 30.33 25.20 0.97 o -1 -4 2 60.96 62.21 0.99 o 0 -4 2 49.51 45.28 0.98 o 1 -4 2 0.35 1.62 0.21 o 2 -4 2 488.13 474.64 4.10 o 3 -4 2 30.46 28.80 1.55 o 4 -4 2 352.58 327.86 5.82 o 5 -4 2 111.17 120.39 5.22 o 6 -4 2 110.12 112.64 3.05 o 7 -4 2 23.41 21.33 2.28 o -7 -3 2 1.51 0.88 0.99 o -6 -3 2 8.24 7.78 1.37 o -5 -3 2 17.28 20.84 1.24 o -4 -3 2 35.33 32.70 1.37 o -3 -3 2 119.11 106.59 2.04 o -2 -3 2 35.30 40.14 0.92 o -1 -3 2 156.20 147.26 1.55 o 0 -3 2 16.52 15.54 0.68 o 1 -3 2 66.88 62.59 0.80 o 2 -3 2 111.00 127.06 1.63 o 3 -3 2 138.39 127.63 1.93 o 4 -3 2 121.74 128.05 2.72 o 5 -3 2 10.14 11.02 1.02 o 6 -3 2 77.61 65.57 2.41 o 7 -3 2 1.53 1.23 0.81 o -8 -2 2 0.43 0.89 1.06 o -7 -2 2 12.87 16.14 1.96 o -6 -2 2 88.70 89.86 3.79 o -5 -2 2 176.54 172.92 4.59 o -4 -2 2 332.05 334.81 3.92 o -3 -2 2 58.57 54.62 1.10 o -2 -2 2 812.87 801.09 3.57 o -1 -2 2 343.78 369.80 9.53 o 0 -2 2 517.73 533.12 3.15 o 1 -2 2 5.94 6.26 0.37 o 2 -2 2 43.78 43.09 1.34 o 3 -2 2 310.84 302.03 3.67 o 4 -2 2 66.09 69.08 2.03 o 5 -2 2 7.49 5.73 1.22 o 6 -2 2 1.42 1.37 0.93 o 7 -2 2 3.34 4.60 1.40 o -8 -1 2 4.21 8.08 1.75 o -7 -1 2 25.91 28.71 2.47 o -6 -1 2 10.50 12.74 1.64 o -5 -1 2 40.37 42.41 2.37 o -4 -1 2 360.23 335.94 5.54 o -3 -1 2 116.82 121.36 1.19 o -2 -1 2 880.83 917.42 2.97 o -1 -1 2 1517.99 1536.46 3.48 o 0 -1 2 1070.41 1118.65 2.95 o 1 -1 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