#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:28:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181170 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/49/2224939.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_2224939_Fobs loop_ _publ_author_name 'Yang, Kai' 'Guo, Qiang' 'Wang, Shi-Fan' _publ_section_title ; Bis[2-(1,3-dioxoisoindolin-2-yl)ethyl] phthalate ; _journal_coeditor_code DN2524 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o337 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.125 _cell_angle_gamma 90.000 _cell_length_a 15.0212 _cell_length_b 12.3953 _cell_length_c 25.9545 _exptl_crystal_F_000 2128.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file dn2524Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 91204m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 425.53 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 10252.14 10097.90 141.66 o 4 0 0 302.28 321.31 12.04 o 6 0 0 7239.33 7623.11 117.99 o 8 0 0 21429.77 22750.18 325.78 o 10 0 0 220.78 274.71 27.01 o 12 0 0 3700.34 3694.45 106.02 o 14 0 0 2463.97 2507.76 129.97 o 16 0 0 97.11 98.22 24.66 o 18 0 0 561.19 598.79 54.79 o 1 1 0 7472.41 7199.60 72.43 o 3 1 0 3278.65 3046.99 35.43 o 5 1 0 21308.23 21636.37 214.34 o 7 1 0 2366.18 2520.34 49.90 o 9 1 0 141.25 145.29 10.62 o 11 1 0 1467.97 1397.28 39.92 o 13 1 0 2.33 7.91 9.53 o 15 1 0 232.96 227.82 24.83 o 17 1 0 84.74 80.36 17.42 o 0 2 0 52272.93 43557.89 766.38 o 2 2 0 6599.83 6174.53 65.74 o 4 2 0 5416.93 5541.77 62.30 o 6 2 0 9811.98 10079.93 108.22 o 8 2 0 3.58 18.18 5.23 o 10 2 0 293.06 248.56 18.56 o 12 2 0 137.40 151.52 21.93 o 14 2 0 2663.93 2519.87 63.68 o 16 2 0 196.80 183.31 21.62 o 18 2 0 112.33 115.88 20.26 o 1 3 0 21972.73 20349.67 202.17 o 3 3 0 439.70 438.48 12.78 o 5 3 0 6110.47 5849.75 68.34 o 7 3 0 201.79 204.49 11.04 o 9 3 0 603.17 583.79 19.29 o 11 3 0 18.56 16.02 8.75 o 13 3 0 144.92 129.80 16.81 o 15 3 0 640.16 636.26 38.29 o 17 3 0 297.12 338.90 29.48 o 0 4 0 420.17 262.07 9.42 o 2 4 0 6224.91 6423.11 72.06 o 4 4 0 7515.96 7700.52 86.71 o 6 4 0 31.55 32.46 6.27 o 8 4 0 713.68 707.69 19.69 o 10 4 0 2182.78 2080.29 64.40 o 12 4 0 1592.65 1473.04 44.38 o 14 4 0 6.21 28.66 12.12 o 16 4 0 20.68 45.03 14.71 o 1 5 0 1722.38 1614.05 30.02 o 3 5 0 15973.85 16357.05 187.31 o 5 5 0 425.67 580.05 16.38 o 7 5 0 3074.92 3305.07 49.18 o 9 5 0 1018.55 1051.93 27.96 o 11 5 0 164.57 195.43 18.64 o 13 5 0 95.62 90.28 19.69 o 15 5 0 1191.60 1201.89 45.35 o 17 5 0 126.94 183.40 23.83 o 2 6 0 756.44 705.57 19.00 o 4 6 0 1975.35 1770.27 30.45 o 6 6 0 302.43 274.81 13.73 o 8 6 0 112.43 117.28 12.35 o 10 6 0 93.13 90.42 12.54 o 12 6 0 1202.27 1142.73 39.60 o 14 6 0 95.07 137.94 19.55 o 16 6 0 54.85 46.59 18.84 o 1 7 0 143.57 97.76 12.13 o 3 7 0 6.36 4.06 5.88 o 5 7 0 846.00 796.84 24.37 o 7 7 0 904.78 945.31 28.33 o 9 7 0 21.64 -1.10 11.58 o 11 7 0 2.21 -0.57 12.11 o 13 7 0 2.80 1.74 17.16 o 15 7 0 12.55 39.18 16.73 o 0 8 0 12322.01 11486.78 650.00 o 2 8 0 141.99 147.19 15.77 o 4 8 0 1281.19 1275.96 51.83 o 6 8 0 220.01 218.52 16.35 o 8 8 0 27.35 31.72 10.38 o 10 8 0 76.09 75.69 18.85 o 12 8 0 193.12 203.18 26.06 o 14 8 0 369.11 435.89 38.14 o 1 9 0 1168.11 1097.14 42.83 o 3 9 0 843.50 806.74 32.13 o 5 9 0 123.35 148.13 17.73 o 7 9 0 697.37 659.79 44.13 o 9 9 0 937.31 976.51 38.92 o 11 9 0 442.94 410.38 61.11 o 13 9 0 35.01 15.62 46.74 o 0 10 0 0.28 39.74 17.57 o 2 10 0 1123.67 1026.49 38.51 o 4 10 0 3204.73 2883.57 67.98 o 6 10 0 388.52 406.87 39.20 o 8 10 0 639.50 636.23 39.95 o 10 10 0 122.00 150.34 24.54 o 12 10 0 0.11 18.91 20.37 o 14 10 0 5.66 19.85 48.56 o 1 11 0 341.86 379.13 29.26 o 3 11 0 711.97 675.38 37.16 o 5 11 0 226.52 199.18 22.50 o 7 11 0 201.82 154.38 22.29 o 9 11 0 82.50 108.78 19.78 o 11 11 0 7.76 19.82 19.69 o 0 12 0 4.94 2.60 23.69 o 2 12 0 24.12 22.92 19.80 o 4 12 0 38.31 43.90 18.33 o 6 12 0 122.36 116.54 19.37 o 8 12 0 0.25 -6.38 13.21 o 10 12 0 6.80 67.50 28.19 o 1 13 0 633.02 581.22 49.21 o 3 13 0 71.75 65.62 28.26 o 5 13 0 312.02 307.41 46.20 o 7 13 0 17.79 50.88 15.54 o 9 13 0 48.78 69.13 25.24 o 0 14 0 106.36 175.77 45.56 o 2 14 0 7.61 3.07 13.95 o 4 14 0 31.33 23.29 15.09 o 6 14 0 1.22 -8.14 13.76 o 1 15 0 112.79 100.07 23.59 o 3 15 0 37.18 87.77 19.04 o -17 1 1 9.79 7.82 13.00 o -15 1 1 2.74 4.75 11.30 o -13 1 1 718.66 687.98 29.93 o -11 1 1 46.88 40.32 13.90 o -9 1 1 23.29 22.11 5.84 o -7 1 1 1799.70 1859.54 29.56 o -5 1 1 4173.92 4002.90 52.04 o -3 1 1 1990.03 1751.53 24.79 o -1 1 1 4835.53 5003.24 51.31 o 1 1 1 4973.84 5301.18 54.32 o 3 1 1 15375.48 15556.92 153.96 o 5 1 1 1269.81 1248.54 19.88 o 7 1 1 3.71 3.71 3.84 o 9 1 1 878.11 874.62 19.68 o 11 1 1 177.47 183.73 19.74 o 13 1 1 0.20 1.97 9.00 o 15 1 1 0.23 3.40 11.69 o 17 1 1 11.79 7.20 13.24 o -18 2 1 59.73 53.83 16.25 o -16 2 1 112.68 97.73 17.32 o -14 2 1 252.29 233.97 21.59 o -12 2 1 2199.96 2197.20 54.30 o -10 2 1 56.02 77.66 12.00 o -8 2 1 793.50 801.49 19.29 o -6 2 1 3425.21 3372.19 44.18 o -4 2 1 3416.48 3681.16 44.25 o -2 2 1 46574.25 42574.84 409.35 o 0 2 1 15941.70 14806.33 178.09 o 2 2 1 1754.69 1560.53 21.26 o 4 2 1 11375.89 11811.53 121.85 o 6 2 1 98.50 128.89 7.97 o 8 2 1 108.81 147.17 14.39 o 10 2 1 1403.20 1408.65 39.17 o 12 2 1 20.43 27.04 14.43 o 14 2 1 53.78 53.13 14.04 o 16 2 1 0.33 3.03 11.71 o 18 2 1 31.40 47.99 14.98 o -17 3 1 1.16 -5.66 11.91 o -15 3 1 833.43 854.56 37.37 o -13 3 1 985.45 944.74 35.62 o -11 3 1 144.32 136.21 15.11 o -9 3 1 3182.39 3152.28 55.66 o -7 3 1 5916.33 5920.68 72.08 o -5 3 1 0.91 4.63 4.91 o -3 3 1 998.14 1025.75 17.81 o -1 3 1 47458.55 44613.68 538.25 o 1 3 1 18310.19 17505.44 174.63 o 3 3 1 1037.73 1074.65 21.92 o 5 3 1 984.23 937.19 19.03 o 7 3 1 8007.04 8403.16 95.47 o 9 3 1 2796.99 2980.15 45.35 o 11 3 1 76.71 67.11 11.84 o 13 3 1 611.59 593.95 31.93 o 15 3 1 340.60 347.04 27.68 o 17 3 1 5.56 6.41 12.31 o -16 4 1 336.84 418.03 31.26 o -14 4 1 148.86 145.85 18.92 o -12 4 1 1379.40 1362.33 42.41 o -10 4 1 909.06 908.00 24.08 o -8 4 1 2636.43 2566.55 41.20 o -6 4 1 6495.82 6663.73 79.43 o -4 4 1 19310.71 19506.20 198.60 o -2 4 1 7381.09 6906.55 76.55 o 0 4 1 9033.37 8595.83 112.87 o 2 4 1 6203.23 6122.78 85.44 o 4 4 1 4782.17 4947.02 60.43 o 6 4 1 2800.26 2843.46 41.92 o 8 4 1 643.87 639.35 18.90 o 10 4 1 3.95 7.99 8.28 o 12 4 1 86.71 92.05 14.97 o 14 4 1 42.43 55.62 14.40 o 16 4 1 92.27 123.10 22.00 o -17 5 1 4.50 25.54 17.51 o -15 5 1 36.77 38.89 14.70 o -13 5 1 131.71 125.70 17.76 o -11 5 1 63.05 62.95 13.45 o -9 5 1 97.33 115.04 10.88 o -7 5 1 1820.55 1756.20 32.53 o -5 5 1 1406.38 1445.62 27.00 o -3 5 1 27795.39 28649.18 286.01 o -1 5 1 1572.79 1579.65 43.77 o 1 5 1 2620.98 2309.64 31.82 o 3 5 1 3672.65 3529.79 46.80 o 5 5 1 7901.70 8110.11 94.12 o 7 5 1 1695.62 1727.18 32.22 o 9 5 1 11.98 12.35 7.09 o 11 5 1 315.09 294.13 22.39 o 13 5 1 3010.06 3123.04 73.15 o 15 5 1 588.76 674.35 36.96 o 17 5 1 24.31 36.01 18.19 o -16 6 1 29.94 37.77 18.23 o -14 6 1 4.88 -3.17 11.51 o -12 6 1 300.49 249.98 21.98 o -10 6 1 160.17 196.56 14.56 o -8 6 1 464.24 476.06 18.30 o -6 6 1 265.76 306.75 14.00 o -4 6 1 27.89 30.59 5.43 o -2 6 1 15949.61 16876.99 193.12 o 0 6 1 335.61 359.35 20.81 o 2 6 1 1178.15 1111.73 20.36 o 4 6 1 3203.34 3406.95 48.31 o 6 6 1 5181.41 5541.94 72.17 o 8 6 1 374.30 384.50 17.17 o 10 6 1 1387.79 1397.28 36.58 o 12 6 1 2.73 0.73 11.08 o 14 6 1 11.46 33.68 13.64 o 16 6 1 151.97 204.29 28.05 o -15 7 1 203.37 225.12 28.98 o -13 7 1 90.99 113.04 37.44 o -11 7 1 58.54 37.68 15.42 o -9 7 1 3068.50 3044.50 65.29 o -7 7 1 3840.42 3742.36 118.90 o -5 7 1 847.27 978.08 26.93 o -3 7 1 2320.61 2304.22 42.21 o -1 7 1 0.07 9.05 4.56 o 1 7 1 1110.45 1104.50 34.32 o 3 7 1 10671.50 11000.23 136.68 o 5 7 1 2649.32 2774.51 43.67 o 7 7 1 1020.69 1121.85 30.96 o 9 7 1 1.48 3.32 7.99 o 11 7 1 468.44 510.00 53.21 o 13 7 1 16.95 21.00 16.82 o 15 7 1 31.13 44.58 17.45 o -14 8 1 6.83 13.06 16.45 o -12 8 1 526.61 560.24 37.94 o -10 8 1 4.25 11.28 9.65 o -8 8 1 2.83 6.82 8.59 o -6 8 1 86.30 74.90 11.50 o -4 8 1 844.74 884.69 30.90 o -2 8 1 4578.97 4483.67 90.88 o 0 8 1 50.56 52.29 11.65 o 2 8 1 104.02 118.01 35.00 o 4 8 1 1409.44 1241.32 41.35 o 6 8 1 1476.92 1389.10 42.01 o 8 8 1 756.75 800.23 28.54 o 10 8 1 268.44 253.92 22.49 o 12 8 1 21.05 43.99 20.45 o 14 8 1 158.51 148.34 29.86 o -13 9 1 245.35 235.52 36.35 o -11 9 1 738.94 755.86 50.76 o -9 9 1 468.08 406.39 29.08 o -7 9 1 1679.35 1624.28 48.00 o -5 9 1 127.28 139.03 17.61 o -3 9 1 169.86 172.19 18.25 o -1 9 1 298.73 251.52 21.01 o 1 9 1 61.00 62.58 13.59 o 3 9 1 4.87 17.08 9.83 o 5 9 1 408.08 386.10 26.91 o 7 9 1 0.13 1.90 10.76 o 9 9 1 1.93 2.07 12.11 o 11 9 1 72.22 72.69 44.53 o 13 9 1 251.02 299.29 42.63 o -14 10 1 56.54 117.65 46.90 o -12 10 1 9.06 0.53 17.58 o -10 10 1 158.02 125.79 34.07 o -8 10 1 363.50 295.14 26.13 o -6 10 1 26.30 27.64 13.54 o -4 10 1 33.78 33.72 13.33 o -2 10 1 680.16 631.17 33.83 o 0 10 1 4501.65 4198.72 85.34 o 2 10 1 997.04 991.78 44.76 o 4 10 1 3610.24 3369.15 74.68 o 6 10 1 673.53 663.11 34.25 o 8 10 1 22.78 28.26 14.05 o 10 10 1 1615.20 1584.35 86.89 o 12 10 1 37.26 25.39 22.35 o 14 10 1 35.86 66.78 27.54 o -11 11 1 6.97 29.18 28.03 o -9 11 1 97.76 86.79 18.26 o -7 11 1 65.19 46.90 15.99 o -5 11 1 585.29 539.04 34.69 o -3 11 1 271.15 237.41 23.87 o -1 11 1 8.40 22.54 13.06 o 1 11 1 164.29 166.75 21.56 o 3 11 1 2347.43 2294.86 62.21 o 5 11 1 387.07 409.28 30.58 o 7 11 1 162.19 135.86 23.42 o 9 11 1 239.93 298.34 28.43 o 11 11 1 275.37 384.05 46.08 o -10 12 1 78.08 70.22 30.61 o -8 12 1 1.41 32.08 16.36 o -6 12 1 916.58 830.31 43.66 o -4 12 1 734.42 819.79 46.36 o -2 12 1 308.67 385.72 31.45 o 0 12 1 129.28 168.09 29.43 o 2 12 1 1.85 -4.80 10.78 o 4 12 1 152.88 153.64 21.19 o 6 12 1 23.83 65.40 15.83 o 8 12 1 150.92 194.09 24.33 o 10 12 1 0.43 27.73 17.19 o -9 13 1 19.48 15.51 18.37 o -7 13 1 468.95 501.58 37.52 o -5 13 1 3.32 29.79 14.46 o -3 13 1 157.80 174.42 32.71 o -1 13 1 15.94 24.19 13.88 o 1 13 1 83.82 93.22 17.94 o 3 13 1 0.20 -1.79 12.10 o 5 13 1 718.30 726.84 43.16 o 7 13 1 768.20 844.38 52.93 o 9 13 1 10.72 19.38 23.57 o -6 14 1 40.22 40.74 23.57 o -4 14 1 176.49 166.74 24.21 o -2 14 1 35.03 64.53 21.61 o 0 14 1 10.05 19.96 16.78 o 2 14 1 3.85 16.00 15.11 o 4 14 1 11.21 20.27 16.14 o 6 14 1 17.03 12.90 19.98 o -3 15 1 4.61 -11.86 22.54 o -1 15 1 69.59 89.14 27.58 o 1 15 1 0.21 25.43 16.63 o 3 15 1 52.82 78.01 18.25 o -18 0 2 246.78 344.11 62.85 o -16 0 2 410.25 489.64 45.78 o -14 0 2 154.29 178.70 52.67 o -12 0 2 32.80 44.17 44.06 o -10 0 2 71.82 78.13 12.11 o -8 0 2 377.97 431.40 46.11 o -6 0 2 7886.11 8049.13 124.60 o -4 0 2 67340.25 63672.54 860.93 o -2 0 2 4606.84 5052.35 77.37 o 0 0 2 22744.01 20138.19 280.37 o 2 0 2 53103.18 46120.27 1687.61 o 4 0 2 45707.23 45598.33 626.83 o 6 0 2 1925.50 2144.72 40.99 o 8 0 2 6599.54 6753.12 120.86 o 10 0 2 2140.92 2091.64 96.96 o 12 0 2 1041.18 967.75 48.91 o 14 0 2 81.51 92.23 22.52 o 16 0 2 176.18 197.37 31.85 o 18 0 2 372.55 457.13 49.88 o -17 1 2 366.03 375.04 30.15 o -15 1 2 516.19 493.74 31.21 o -13 1 2 169.28 154.33 17.73 o -11 1 2 141.54 170.62 21.15 o -9 1 2 86.28 134.76 9.96 o -7 1 2 2107.19 2257.29 35.10 o -5 1 2 1927.05 1944.78 30.18 o -3 1 2 64979.95 59866.75 571.89 o -1 1 2 32345.21 30284.94 291.78 o 1 1 2 2144.25 2166.47 24.81 o 3 1 2 45587.34 43545.62 419.11 o 5 1 2 8969.87 8967.07 94.59 o 7 1 2 25.52 56.44 5.32 o 9 1 2 118.71 155.80 12.74 o 11 1 2 65.14 64.89 11.33 o 13 1 2 837.66 752.47 31.92 o 15 1 2 22.21 20.88 12.38 o 17 1 2 16.94 15.41 13.17 o -18 2 2 124.21 147.25 25.98 o -16 2 2 51.53 65.03 15.68 o -14 2 2 371.99 361.13 26.58 o -12 2 2 588.75 581.30 27.66 o -10 2 2 962.19 953.26 35.65 o -8 2 2 1150.72 1254.21 26.31 o -6 2 2 3004.39 2980.73 40.41 o -4 2 2 7362.50 7358.72 79.51 o -2 2 2 3990.17 3992.88 44.70 o 0 2 2 38204.03 35209.65 339.95 o 2 2 2 4.33 3.41 3.44 o 4 2 2 13599.65 13294.74 135.78 o 6 2 2 128.72 123.88 7.49 o 8 2 2 4124.40 4002.54 52.50 o 10 2 2 379.16 402.39 23.21 o 12 2 2 2545.30 2456.79 59.14 o 14 2 2 456.82 490.79 30.82 o 16 2 2 27.02 24.61 12.29 o 18 2 2 15.70 9.82 13.50 o -17 3 2 56.39 71.39 19.52 o -15 3 2 166.04 180.04 21.00 o -13 3 2 790.70 790.75 35.79 o -11 3 2 301.68 350.39 23.80 o -9 3 2 827.79 870.44 21.99 o -7 3 2 601.09 583.05 16.40 o -5 3 2 10752.74 10964.07 116.86 o -3 3 2 2205.51 2257.70 30.71 o -1 3 2 5382.10 5629.54 61.78 o 1 3 2 2078.38 1986.49 26.25 o 3 3 2 1251.74 1153.86 19.60 o 5 3 2 918.46 879.67 18.41 o 7 3 2 1473.98 1650.54 28.80 o 9 3 2 25.21 24.14 6.87 o 11 3 2 576.05 595.61 29.23 o 13 3 2 637.00 651.69 31.21 o 15 3 2 126.08 145.90 19.23 o 17 3 2 35.06 12.48 13.50 o -16 4 2 538.35 604.31 37.05 o -14 4 2 2.91 8.20 11.74 o -12 4 2 11.41 7.22 9.52 o -10 4 2 775.88 735.16 26.75 o -8 4 2 257.66 267.92 13.66 o -6 4 2 9075.06 9589.87 107.51 o -4 4 2 183.33 198.29 9.46 o -2 4 2 405.60 375.00 15.00 o 0 4 2 0.08 6.45 6.74 o 2 4 2 1601.76 1731.38 26.06 o 4 4 2 767.38 747.81 17.06 o 6 4 2 1447.50 1392.54 26.63 o 8 4 2 6814.63 6990.19 85.20 o 10 4 2 765.82 794.66 33.58 o 12 4 2 516.92 574.34 30.59 o 14 4 2 207.45 193.48 21.76 o 16 4 2 310.46 305.46 59.04 o -17 5 2 200.49 220.12 29.13 o -15 5 2 1.50 -2.10 11.88 o -13 5 2 39.46 65.86 14.29 o -11 5 2 1040.13 952.67 29.83 o -9 5 2 87.18 98.51 10.49 o -7 5 2 4215.46 4225.19 58.41 o -5 5 2 2572.96 2897.33 42.42 o -3 5 2 132.84 147.14 8.62 o -1 5 2 87.85 113.16 7.68 o 1 5 2 9329.42 9251.84 101.26 o 3 5 2 2332.60 2548.13 37.03 o 5 5 2 1572.73 1574.69 28.86 o 7 5 2 197.68 160.68 11.27 o 9 5 2 180.61 169.88 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