#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:40:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181185 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226427.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_2226427_Fobs loop_ _publ_author_name 'Wang, Yao' 'Cao, Sheng-Li' 'Wan, Chong-Qing' 'Yuan, Jing-Li' _publ_section_title ; 1,1'-(Ethane-1,2-diyl)bis(indoline-2,3-dione) ; _journal_coeditor_code FB2183 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1569 _journal_page_last o1570 _journal_volume 66 _journal_year 2010 _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 115.747 _cell_angle_gamma 90.000 _cell_length_a 12.2572 _cell_length_b 5.2314 _cell_length_c 12.5122 _exptl_crystal_F_000 332.00 _reflns_d_resolution_high 0.7594 _cod_data_source_file fb2183Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.88 _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 0 584.34 578.28 6.98 o 2 0 0 2874.37 2749.69 63.62 o 3 0 0 484.40 511.62 4.64 o 4 0 0 105.26 112.32 1.13 o 5 0 0 5.18 4.50 0.17 o 6 0 0 1790.05 1805.54 11.72 o 7 0 0 37.04 35.72 0.55 o 8 0 0 301.84 311.08 2.68 o 9 0 0 64.17 65.27 1.09 o 10 0 0 157.78 161.98 2.05 o 11 0 0 110.03 107.55 1.64 o 12 0 0 21.28 23.05 0.74 o 13 0 0 0.51 0.66 0.38 o 14 0 0 8.65 11.63 1.28 o 1 1 0 151.85 143.78 1.01 o 2 1 0 6187.70 5952.40 49.21 o 3 1 0 14.26 16.06 0.18 o 4 1 0 531.19 522.28 2.59 o 5 1 0 31.91 26.28 0.27 o 6 1 0 87.42 86.98 0.60 o 7 1 0 29.69 35.66 0.41 o 8 1 0 3.23 3.61 0.19 o 9 1 0 87.24 88.50 0.95 o 10 1 0 25.33 22.50 0.49 o 11 1 0 2.48 2.57 0.27 o 12 1 0 8.62 9.08 0.41 o 13 1 0 9.54 10.24 0.62 o 14 1 0 6.11 7.68 0.80 o 0 2 0 183.63 173.18 1.81 o 1 2 0 18.54 18.40 0.25 o 2 2 0 664.88 656.66 3.41 o 3 2 0 38.66 41.84 0.39 o 4 2 0 146.62 142.58 0.84 o 5 2 0 14.68 21.54 0.24 o 6 2 0 111.10 107.41 0.88 o 7 2 0 93.90 92.39 0.94 o 8 2 0 196.46 180.61 1.51 o 9 2 0 7.92 7.53 0.29 o 10 2 0 1.53 1.79 0.18 o 11 2 0 4.28 3.39 0.23 o 12 2 0 3.05 3.42 0.38 o 13 2 0 0.25 1.34 0.56 o 1 3 0 125.14 130.42 0.94 o 2 3 0 508.78 507.75 2.78 o 3 3 0 491.57 497.34 2.74 o 4 3 0 106.98 103.03 0.80 o 5 3 0 28.55 29.35 0.49 o 6 3 0 89.89 81.41 0.96 o 7 3 0 14.57 13.36 0.33 o 8 3 0 25.69 21.51 0.42 o 9 3 0 10.82 9.83 0.37 o 10 3 0 20.95 18.97 0.45 o 11 3 0 1.20 1.55 0.29 o 12 3 0 8.16 11.66 0.74 o 13 3 0 1.23 4.10 1.09 o 0 4 0 30.16 29.08 0.60 o 1 4 0 54.49 52.00 0.61 o 2 4 0 82.48 81.30 0.76 o 3 4 0 0.00 0.07 0.11 o 4 4 0 2.62 2.19 0.21 o 5 4 0 33.68 32.07 0.68 o 6 4 0 1.24 1.76 0.23 o 7 4 0 32.82 33.51 0.74 o 8 4 0 39.81 38.36 0.88 o 9 4 0 5.77 6.54 0.51 o 10 4 0 15.51 15.91 0.90 o 11 4 0 26.73 27.65 1.37 o 1 5 0 37.20 37.98 0.59 o 2 5 0 90.96 87.05 1.15 o 3 5 0 50.68 47.59 0.95 o 4 5 0 0.29 0.15 0.23 o 5 5 0 12.47 11.28 0.51 o 6 5 0 23.36 22.89 0.81 o 7 5 0 1.06 1.36 0.32 o 8 5 0 0.04 0.13 0.31 o 9 5 0 0.03 0.26 0.41 o 10 5 0 1.14 0.77 0.92 o 0 6 0 264.02 269.59 8.20 o 1 6 0 9.18 9.40 0.53 o 2 6 0 2.00 1.83 0.32 o 3 6 0 1.10 1.24 0.31 o 4 6 0 7.28 6.75 0.51 o 5 6 0 2.52 2.87 0.50 o 6 6 0 7.46 8.15 0.73 o 7 6 0 2.64 2.63 0.51 o -14 1 1 10.84 10.27 0.53 o -13 1 1 6.24 7.15 0.66 o -12 1 1 51.77 51.41 0.86 o -11 1 1 0.00 0.16 0.15 o -10 1 1 7.17 8.14 0.29 o -9 1 1 28.37 28.24 0.48 o -8 1 1 0.01 0.19 0.08 o -7 1 1 19.28 20.99 0.27 o -6 1 1 353.17 378.56 1.88 o -5 1 1 15.16 14.71 0.19 o -4 1 1 230.84 225.15 1.24 o -3 1 1 4864.86 4675.25 42.58 o -2 1 1 1919.09 1753.83 10.52 o -1 1 1 2151.16 2039.92 14.88 o 0 1 1 159.12 141.86 1.13 o 1 1 1 0.61 0.27 0.03 o 2 1 1 8.65 7.80 0.13 o 3 1 1 940.33 952.35 5.19 o 4 1 1 16.13 13.02 0.19 o 5 1 1 7.21 4.83 0.12 o 6 1 1 184.06 194.25 1.19 o 7 1 1 68.07 68.38 0.66 o 8 1 1 4.58 5.68 0.21 o 9 1 1 6.53 6.76 0.26 o 10 1 1 54.88 53.35 0.89 o 11 1 1 106.92 108.94 1.41 o 12 1 1 14.38 14.66 0.56 o 13 1 1 0.04 0.63 0.39 o -14 2 1 13.72 15.70 0.71 o -13 2 1 1.53 1.27 0.28 o -12 2 1 8.15 7.63 0.40 o -11 2 1 3.04 2.72 0.23 o -10 2 1 5.04 3.90 0.24 o -9 2 1 4.23 4.66 0.23 o -8 2 1 9.55 8.99 0.27 o -7 2 1 32.17 32.53 0.46 o -6 2 1 29.49 33.17 0.36 o -5 2 1 224.19 228.69 1.21 o -4 2 1 854.68 871.88 4.15 o -3 2 1 985.00 1015.85 5.44 o -2 2 1 185.35 183.02 1.17 o -1 2 1 562.88 558.06 3.58 o 0 2 1 29.93 25.44 0.32 o 1 2 1 82.74 80.01 0.63 o 2 2 1 9.36 10.99 0.17 o 3 2 1 5.42 4.91 0.10 o 4 2 1 26.72 36.96 0.34 o 5 2 1 6.75 6.88 0.18 o 6 2 1 0.45 0.55 0.10 o 7 2 1 132.79 135.47 1.17 o 8 2 1 163.24 150.69 1.36 o 9 2 1 63.94 59.57 0.79 o 10 2 1 38.84 36.65 0.63 o 11 2 1 3.97 5.17 0.44 o 12 2 1 2.70 2.69 0.42 o 13 2 1 33.69 33.64 1.82 o -13 3 1 0.01 1.37 0.72 o -12 3 1 11.84 13.45 0.46 o -11 3 1 0.73 0.93 0.15 o -10 3 1 0.39 0.67 0.22 o -9 3 1 7.96 8.91 0.42 o -8 3 1 71.46 68.43 0.87 o -7 3 1 19.71 19.27 0.49 o -6 3 1 68.91 63.20 0.85 o -5 3 1 40.50 42.45 0.49 o -4 3 1 82.00 88.10 0.76 o -3 3 1 1.21 0.59 0.10 o -2 3 1 53.88 54.29 0.54 o -1 3 1 104.23 100.28 0.83 o 0 3 1 34.95 38.38 0.42 o 1 3 1 8.33 8.96 0.20 o 2 3 1 13.64 10.85 0.23 o 3 3 1 0.36 0.22 0.08 o 4 3 1 0.00 0.28 0.10 o 5 3 1 0.01 0.13 0.11 o 6 3 1 0.31 1.14 0.18 o 7 3 1 28.74 28.00 0.51 o 8 3 1 0.01 0.20 0.11 o 9 3 1 5.87 6.95 0.31 o 10 3 1 2.47 3.51 0.27 o 11 3 1 0.00 0.32 0.21 o 12 3 1 2.01 2.76 0.78 o -11 4 1 0.18 1.33 1.09 o -10 4 1 1.75 0.51 0.29 o -9 4 1 2.73 2.57 0.32 o -8 4 1 6.70 8.43 0.42 o -7 4 1 0.83 0.91 0.19 o -6 4 1 77.25 70.08 1.13 o -5 4 1 81.11 77.59 0.99 o -4 4 1 407.89 392.27 3.05 o -3 4 1 0.51 0.24 0.13 o -2 4 1 20.37 22.35 0.38 o -1 4 1 123.43 119.95 1.04 o 0 4 1 47.87 48.59 0.58 o 1 4 1 46.55 47.32 0.56 o 2 4 1 157.67 161.37 1.33 o 3 4 1 0.06 0.13 0.12 o 4 4 1 95.03 92.71 1.15 o 5 4 1 16.08 14.91 0.45 o 6 4 1 12.15 11.92 0.44 o 7 4 1 24.60 21.65 0.65 o 8 4 1 9.92 7.91 0.44 o 9 4 1 3.88 4.42 0.42 o 10 4 1 0.06 -0.47 0.50 o 11 4 1 1.26 0.93 0.52 o -10 5 1 0.00 0.26 0.47 o -9 5 1 2.20 2.75 0.57 o -8 5 1 0.04 0.41 0.24 o -7 5 1 0.05 0.08 0.16 o -6 5 1 54.24 51.66 1.04 o -5 5 1 2.05 1.70 0.25 o -4 5 1 1.39 1.50 0.22 o -3 5 1 135.19 133.78 1.53 o -2 5 1 19.29 19.62 0.46 o -1 5 1 15.91 15.34 0.37 o 0 5 1 82.47 83.49 0.89 o 1 5 1 0.01 0.47 0.26 o 2 5 1 23.12 23.17 0.65 o 3 5 1 89.77 88.58 1.19 o 4 5 1 1.68 1.11 0.22 o 5 5 1 3.56 3.54 0.43 o 6 5 1 0.84 0.44 0.21 o 7 5 1 5.22 5.16 0.44 o 8 5 1 4.96 5.79 0.64 o 9 5 1 9.96 10.72 0.83 o -7 6 1 0.17 -0.30 0.30 o -6 6 1 2.01 1.58 0.43 o -5 6 1 0.53 0.32 0.32 o -4 6 1 1.11 1.60 0.29 o -3 6 1 2.49 2.58 0.31 o -2 6 1 10.25 10.76 0.57 o -1 6 1 0.58 1.11 0.39 o 0 6 1 2.50 2.59 0.41 o 1 6 1 19.45 20.08 0.84 o 2 6 1 3.53 5.16 0.50 o 3 6 1 1.25 1.10 0.40 o 4 6 1 0.25 0.25 0.32 o 5 6 1 0.44 0.39 0.35 o 6 6 1 0.67 1.01 0.42 o -15 0 2 3.66 4.43 0.65 o -14 0 2 73.56 78.42 1.96 o -13 0 2 47.34 51.24 1.70 o -12 0 2 2.74 3.63 0.34 o -11 0 2 0.74 1.30 0.25 o -10 0 2 13.98 14.34 0.45 o -9 0 2 106.50 109.97 1.25 o -8 0 2 105.97 111.42 1.16 o -7 0 2 57.14 51.39 0.60 o -6 0 2 30.30 28.53 0.40 o -5 0 2 410.94 406.17 2.82 o -4 0 2 2204.10 2081.93 15.25 o -3 0 2 499.93 488.89 3.76 o -2 0 2 5723.16 5908.65 52.47 o -1 0 2 179.82 149.42 1.51 o 0 0 2 4203.08 4509.53 41.47 o 1 0 2 8.75 9.69 0.21 o 2 0 2 1821.88 1881.37 14.06 o 3 0 2 17.00 19.54 0.27 o 4 0 2 122.19 123.59 1.06 o 5 0 2 253.45 267.42 2.12 o 6 0 2 9.64 12.01 0.31 o 7 0 2 12.83 14.23 0.41 o 8 0 2 8.43 9.44 0.45 o 9 0 2 288.52 292.83 3.14 o 10 0 2 13.57 13.12 0.54 o 11 0 2 35.27 35.88 1.26 o 12 0 2 0.21 1.05 0.54 o 13 0 2 0.97 3.10 1.05 o -15 1 2 0.25 0.27 0.35 o -14 1 2 0.19 1.22 0.40 o -13 1 2 0.31 0.34 0.30 o -12 1 2 69.22 69.67 1.01 o -11 1 2 21.72 21.20 0.48 o -10 1 2 128.19 125.28 1.21 o -9 1 2 4.85 5.46 0.22 o -8 1 2 176.59 169.04 1.13 o -7 1 2 103.95 113.74 0.75 o -6 1 2 110.64 112.90 0.72 o -5 1 2 114.66 118.56 0.77 o -4 1 2 4483.56 4314.87 46.91 o -3 1 2 279.96 299.90 1.62 o -2 1 2 9385.61 9318.83 156.30 o -1 1 2 193.00 198.76 1.30 o 0 1 2 35.73 31.12 0.26 o 1 1 2 147.62 164.94 1.00 o 2 1 2 580.59 589.59 3.29 o 3 1 2 333.80 322.80 1.76 o 4 1 2 1351.15 1371.23 6.54 o 5 1 2 274.19 291.05 1.48 o 6 1 2 180.98 187.54 1.33 o 7 1 2 42.35 42.30 0.55 o 8 1 2 12.11 11.48 0.32 o 9 1 2 22.40 22.01 0.54 o 10 1 2 11.97 12.21 0.45 o 11 1 2 23.01 24.25 0.63 o 12 1 2 7.20 8.56 0.70 o 13 1 2 0.55 0.72 0.44 o -14 2 2 0.02 0.24 0.26 o -13 2 2 2.16 2.17 0.36 o -12 2 2 33.55 29.84 0.72 o -11 2 2 7.98 8.10 0.32 o -10 2 2 0.00 0.18 0.12 o -9 2 2 54.01 53.68 0.73 o -8 2 2 0.82 0.91 0.13 o -7 2 2 16.46 17.57 0.29 o -6 2 2 525.51 522.99 2.85 o -5 2 2 13.99 9.78 0.18 o -4 2 2 421.12 426.71 2.36 o -3 2 2 56.66 54.18 0.49 o -2 2 2 87.63 101.58 0.86 o -1 2 2 788.43 777.90 4.51 o 0 2 2 680.24 696.97 4.24 o 1 2 2 4.43 3.90 0.12 o 2 2 2 323.66 317.56 1.73 o 3 2 2 469.69 527.31 2.63 o 4 2 2 69.69 67.53 0.56 o 5 2 2 15.28 17.66 0.31 o 6 2 2 11.32 11.38 0.28 o 7 2 2 37.74 35.38 0.53 o 8 2 2 19.18 16.43 0.39 o 9 2 2 0.86 0.11 0.13 o 10 2 2 2.54 1.60 0.21 o 11 2 2 10.63 11.99 0.58 o 12 2 2 2.62 2.87 0.38 o -13 3 2 0.80 1.86 0.24 o -12 3 2 0.71 1.19 0.21 o -11 3 2 4.58 4.07 0.23 o -10 3 2 77.66 76.07 1.00 o -9 3 2 53.29 49.29 0.69 o -8 3 2 15.63 12.58 0.32 o -7 3 2 271.92 253.52 2.39 o -6 3 2 20.83 21.75 0.47 o -5 3 2 59.71 61.25 0.66 o -4 3 2 181.31 172.35 1.27 o -3 3 2 45.88 40.06 0.48 o -2 3 2 2.08 3.05 0.16 o -1 3 2 2.76 4.22 0.16 o 0 3 2 308.04 316.16 1.95 o 1 3 2 417.88 447.88 2.54 o 2 3 2 73.67 70.38 0.65 o 3 3 2 12.50 12.57 0.31 o 4 3 2 4.37 3.19 0.21 o 5 3 2 223.72 226.51 1.96 o 6 3 2 16.68 15.17 0.36 o 7 3 2 160.95 144.05 1.28 o 8 3 2 3.35 4.17 0.23 o 9 3 2 7.51 7.11 0.43 o 10 3 2 5.52 4.47 0.29 o 11 3 2 0.87 0.93 0.20 o 12 3 2 0.12 0.84 0.44 o -12 4 2 27.25 28.55 1.41 o -11 4 2 3.91 3.78 0.65 o -10 4 2 0.02 0.15 0.26 o -9 4 2 0.67 0.49 0.21 o -8 4 2 4.00 3.82 0.34 o -7 4 2 7.71 5.84 0.37 o -6 4 2 80.71 75.15 1.06 o -5 4 2 61.19 57.79 0.88 o -4 4 2 34.34 32.15 0.54 o -3 4 2 3.91 3.32 0.22 o -2 4 2 58.34 56.72 0.66 o -1 4 2 52.30 52.49 0.63 o 0 4 2 39.57 41.43 0.59 o 1 4 2 2.41 3.03 0.18 o 2 4 2 7.69 8.41 0.32 o 3 4 2 44.19 46.00 0.80 o 4 4 2 74.75 78.16 1.12 o 5 4 2 0.00 0.09 0.17 o 6 4 2 1.62 2.60 0.27 o 7 4 2 0.02 0.05 0.18 o 8 4 2 1.42 2.61 0.29 o 9 4 2 5.78 5.00 0.41 o 10 4 2 0.56 0.50 0.31 o -10 5 2 11.07 12.07 0.97 o -9 5 2 0.00 0.42 0.40 o -8 5 2 0.42 0.73 0.25 o -7 5 2 2.53 2.71 0.34 o -6 5 2 8.52 6.56 0.40 o -5 5 2 13.71 11.87 0.43 o -4 5 2 18.14 18.59 0.58 o -3 5 2 24.76 23.31 0.58 o -2 5 2 58.25 64.87 0.92 o -1 5 2 15.01 14.56 0.43 o 0 5 2 3.14 3.09 0.28 o 1 5 2 29.71 29.23 0.71 o 2 5 2 38.76 38.73 0.75 o 3 5 2 54.83 57.20 0.99 o 4 5 2 2.58 3.07 0.31 o 5 5 2 4.55 5.31 0.39 o 6 5 2 1.65 1.66 0.45 o 7 5 2 1.09 0.47 0.38 o 8 5 2 0.41 0.05 0.35 o -7 6 2 6.17 6.82 0.70 o -6 6 2 3.57 3.54 0.52 o -5 6 2 0.37 0.43 0.27 o -4 6 2 11.45 11.26 0.67 o -3 6 2 0.12 0.00 0.33 o -2 6 2 29.27 31.41 1.09 o -1 6 2 25.20 25.42 0.97 o 0 6 2 37.79 37.10 1.03 o 1 6 2 21.18 22.20 0.81 o 2 6 2 13.40 15.97 0.71 o 3 6 2 2.90 2.81 0.47 o 4 6 2 11.40 10.84 0.91 o 5 6 2 0.26 -0.02 0.41 o 6 6 2 0.01 -0.14 0.41 o -15 1 3 2.20 2.53 0.42 o -14 1 3 12.24 11.66 0.57 o -13 1 3 7.25 8.06 0.47 o -12 1 3 27.20 28.16 0.71 o -11 1 3 5.58 5.69 0.28 o -10 1 3 11.56 12.03 0.33 o -9 1 3 113.83 114.67 0.94 o -8 1 3 30.44 31.70 0.38 o -7 1 3 227.44 221.49 1.25 o -6 1 3 85.56 87.74 0.60 o -5 1 3 98.05 99.91 0.66 o -4 1 3 188.63 202.99 1.12 o -3 1 3 6900.05 7094.58 71.21 o -2 1 3 113.22 109.63 0.72 o -1 1 3 414.00 397.31 2.91 o 0 1 3 462.04 459.34 2.46 o 1 1 3 3.52 4.45 0.10 o 2 1 3 27.60 30.14 0.29 o 3 1 3 87.97 95.14 0.60 o 4 1 3 7.10 9.58 0.15 o 5 1 3 33.99 32.61 0.37 o 6 1 3 11.81 12.44 0.27 o 7 1 3 70.34 69.46 0.79 o 8 1 3 32.32 28.38 0.57 o 9 1 3 93.28 91.57 1.22 o 10 1 3 3.21 3.66 0.38 o 11 1 3 26.72 29.81 1.11 o 12 1 3 4.90 5.52 0.81 o -14 2 3 0.04 -0.03 0.29 o -13 2 3 1.00 0.85 0.22 o -12 2 3 7.13 6.43 0.33 o -11 2 3 8.74 8.63 0.35 o -10 2 3 156.97 147.18 1.50 o -9 2 3 0.10 0.19 0.11 o -8 2 3 2.76 2.49 0.15 o -7 2 3 9.12 8.72 0.22 o -6 2 3 781.28 808.24 4.12 o -5 2 3 2648.89 2714.68 18.17 o -4 2 3 235.84 249.15 1.36 o -3 2 3 11.67 14.64 0.24 o -2 2 3 197.43 208.62 1.43 o -1 2 3 324.78 339.14 2.28 o 0 2 3 348.19 344.40 2.24 o 1 2 3 676.57 678.01 3.62 o 2 2 3 18.41 16.86 0.20 o 3 2 3 1.72 0.84 0.07 o 4 2 3 23.24 22.02 0.34 o 5 2 3 393.78 386.99 2.72 o 6 2 3 161.10 153.61 1.33 o 7 2 3 0.87 0.26 0.11 o 8 2 3 12.95 11.53 0.35 o 9 2 3 9.89 8.71 0.35 o 10 2 3 7.88 7.28 0.42 o 11 2 3 37.52 38.15 0.96 o 12 2 3 11.27 10.99 0.60 o -14 3 3 4.63 6.81 0.46 o -13 3 3 0.06 0.86 0.49 o -12 3 3 0.86 1.19 0.21 o -11 3 3 1.19 1.97 0.31 o -10 3 3 3.97 4.31 0.23 o -9 3 3 3.07 4.31 0.27 o -8 3 3 41.70 37.56 0.54 o -7 3 3 19.88 22.37 0.51 o -6 3 3 6.11 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