#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/65/2216577.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_2216577_Fobs loop_ _publ_author_name 'Du, Hai-Tang' 'Du, Hai-Jun' 'Lu, Ming' 'Sun, Li-Li' _publ_section_title ; Bis(4-nitrophenyl) succinate ; _journal_coeditor_code HK2394 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4926 _journal_volume 63 _journal_year 2007 _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 116.609 _cell_angle_gamma 90.000 _cell_length_a 13.5392 _cell_length_b 9.0489 _cell_length_c 14.6616 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file hk2394Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70827B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 294.94 _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 5130.52 5504.87 233.61 o 4 0 0 1941.05 1856.21 106.06 o 6 0 0 5245.96 5823.41 186.88 o 8 0 0 4172.85 4514.47 177.58 o 10 0 0 196.05 171.83 31.80 o 12 0 0 23.54 -6.82 32.89 o 14 0 0 4.02 -19.93 61.10 o 1 1 0 1.93 -3.30 2.93 o 3 1 0 18.51 23.17 7.90 o 5 1 0 610.43 568.05 15.63 o 7 1 0 589.93 614.91 21.52 o 9 1 0 102.84 166.45 19.59 o 11 1 0 2.77 1.36 21.60 o 13 1 0 268.13 252.27 35.68 o 0 2 0 12124.27 11536.91 538.94 o 2 2 0 1280.02 1170.72 31.69 o 4 2 0 643.01 685.97 21.69 o 6 2 0 304.85 290.33 16.64 o 8 2 0 122.06 176.09 20.23 o 10 2 0 4.15 -33.83 23.14 o 12 2 0 0.00 -22.33 30.06 o 14 2 0 13.20 62.70 36.95 o 1 3 0 1342.49 1256.89 83.04 o 3 3 0 2107.89 1928.93 51.22 o 5 3 0 192.63 199.06 13.48 o 7 3 0 1081.63 992.20 33.15 o 9 3 0 105.09 161.49 25.24 o 11 3 0 51.82 131.16 29.62 o 13 3 0 322.15 379.32 49.98 o 0 4 0 3680.90 3563.21 171.78 o 2 4 0 11467.71 11638.93 303.96 o 4 4 0 1039.41 1227.46 35.25 o 6 4 0 138.90 183.44 16.77 o 8 4 0 184.16 264.20 22.73 o 10 4 0 1025.41 947.29 37.94 o 12 4 0 38.11 30.46 28.65 o 1 5 0 225.25 213.74 15.57 o 3 5 0 1.12 15.34 9.35 o 5 5 0 34.92 67.97 13.12 o 7 5 0 845.30 751.80 54.24 o 9 5 0 50.77 39.82 25.67 o 11 5 0 2.94 -23.60 26.84 o 0 6 0 0.04 -2.04 17.23 o 2 6 0 227.39 267.50 16.68 o 4 6 0 176.63 242.08 24.60 o 6 6 0 163.55 229.58 23.98 o 8 6 0 33.24 22.45 22.05 o 10 6 0 11.30 4.66 23.57 o 1 7 0 766.78 670.21 32.88 o 3 7 0 114.22 138.92 22.18 o 5 7 0 5.95 -5.90 19.59 o 7 7 0 0.00 -18.15 20.68 o 9 7 0 76.66 74.18 19.42 o 0 8 0 2331.46 2318.79 123.01 o 2 8 0 254.21 257.58 35.33 o 4 8 0 6.28 0.25 19.86 o 6 8 0 349.73 289.19 29.26 o 8 8 0 23.85 -6.33 28.43 o 1 9 0 27.73 -29.50 20.95 o 3 9 0 0.63 -32.55 21.70 o 5 9 0 29.84 27.35 29.45 o 7 9 0 69.07 35.69 55.79 o 0 10 0 24.46 16.66 35.69 o 2 10 0 7.83 2.73 26.53 o 4 10 0 19.04 -37.99 25.94 o -13 1 1 7.64 26.81 30.75 o -11 1 1 14.36 -0.82 19.78 o -9 1 1 447.83 396.89 21.70 o -7 1 1 159.89 182.46 12.85 o -5 1 1 745.89 742.09 18.48 o -3 1 1 5142.44 4805.66 110.16 o -1 1 1 1671.19 1333.92 40.72 o 1 1 1 13254.29 13930.08 416.14 o 3 1 1 1642.40 1765.12 41.97 o 5 1 1 2716.02 3274.49 76.50 o 7 1 1 0.81 -0.13 12.74 o 9 1 1 132.62 135.53 20.73 o 11 1 1 80.69 75.75 24.08 o 13 1 1 83.27 53.57 32.45 o -14 2 1 7.55 -19.78 43.34 o -12 2 1 0.37 -21.88 28.07 o -10 2 1 287.27 349.44 28.96 o -8 2 1 3.41 10.54 11.10 o -6 2 1 1071.07 1092.20 28.97 o -4 2 1 304.47 302.33 24.81 o -2 2 1 770.23 570.01 21.47 o 0 2 1 2364.32 2041.35 110.33 o 2 2 1 5811.63 5731.95 151.94 o 4 2 1 309.56 288.15 19.86 o 6 2 1 12.10 8.16 12.53 o 8 2 1 4.67 0.59 18.52 o 10 2 1 39.94 39.55 25.90 o 12 2 1 3.01 12.65 29.65 o -13 3 1 24.08 37.59 33.95 o -11 3 1 333.56 425.31 34.28 o -9 3 1 57.70 112.05 20.83 o -7 3 1 6.49 -4.67 9.73 o -5 3 1 1203.32 1160.75 33.85 o -3 3 1 390.25 350.70 12.52 o -1 3 1 249.06 239.79 9.60 o 1 3 1 14.45 17.14 5.86 o 3 3 1 6071.88 6251.66 159.41 o 5 3 1 256.65 297.56 16.58 o 7 3 1 192.64 256.91 21.62 o 9 3 1 954.97 886.26 35.89 o 11 3 1 1402.13 1226.24 46.61 o 13 3 1 28.35 -11.53 33.13 o -12 4 1 67.50 138.62 31.51 o -10 4 1 371.76 468.83 27.51 o -8 4 1 0.00 11.18 12.15 o -6 4 1 7.53 -17.70 12.93 o -4 4 1 350.38 350.32 13.07 o -2 4 1 436.94 414.71 20.04 o 0 4 1 30.81 26.24 6.60 o 2 4 1 1619.67 1630.82 46.60 o 4 4 1 201.15 300.03 30.88 o 6 4 1 67.73 85.60 15.66 o 8 4 1 19.40 35.49 20.14 o 10 4 1 147.98 176.22 27.68 o 12 4 1 13.74 -28.49 49.58 o -13 5 1 40.86 34.97 31.28 o -11 5 1 89.49 75.45 31.05 o -9 5 1 111.94 112.97 19.70 o -7 5 1 300.51 310.52 19.71 o -5 5 1 77.04 86.27 11.20 o -3 5 1 185.08 185.86 18.89 o -1 5 1 993.13 1088.87 42.05 o 1 5 1 175.96 137.02 11.29 o 3 5 1 2.94 12.23 9.74 o 5 5 1 72.11 138.26 20.47 o 7 5 1 754.19 732.64 35.97 o 9 5 1 233.88 205.19 32.75 o 11 5 1 0.64 -1.41 26.46 o -12 6 1 7.00 -16.34 28.62 o -10 6 1 58.32 34.47 40.39 o -8 6 1 47.36 43.42 17.35 o -6 6 1 13.20 2.09 17.97 o -4 6 1 13.91 24.00 12.49 o -2 6 1 405.54 391.61 22.65 o 0 6 1 70.19 78.20 14.56 o 2 6 1 43.07 46.78 11.95 o 4 6 1 95.24 136.88 19.83 o 6 6 1 232.16 233.59 27.90 o 8 6 1 11.48 14.20 29.20 o 10 6 1 4.07 -8.40 22.18 o -11 7 1 0.69 -50.60 33.73 o -9 7 1 9.96 -3.98 19.66 o -7 7 1 0.38 -29.34 20.31 o -5 7 1 77.72 110.74 28.02 o -3 7 1 641.12 651.90 33.58 o -1 7 1 640.07 682.14 34.19 o 1 7 1 266.56 261.30 21.78 o 3 7 1 271.14 284.46 24.23 o 5 7 1 231.09 229.02 27.55 o 7 7 1 63.45 31.96 18.59 o 9 7 1 13.80 -21.16 22.44 o -10 8 1 0.02 -12.17 28.43 o -8 8 1 2.36 -15.67 21.90 o -6 8 1 41.68 24.32 24.76 o -4 8 1 364.27 319.33 26.66 o -2 8 1 103.51 157.20 24.42 o 0 8 1 130.63 165.04 23.51 o 2 8 1 28.05 21.95 19.28 o 4 8 1 350.45 305.66 27.37 o 6 8 1 30.42 -11.07 29.49 o 8 8 1 4.21 -6.79 21.48 o -7 9 1 27.60 9.53 44.84 o -5 9 1 1.11 -20.11 25.40 o -3 9 1 3.82 -17.92 29.00 o -1 9 1 30.96 -2.29 21.17 o 1 9 1 1.49 -8.97 21.83 o 3 9 1 0.09 -29.58 21.33 o 5 9 1 0.06 -17.92 29.41 o 7 9 1 9.31 -11.24 22.90 o -4 10 1 28.58 25.15 42.11 o -2 10 1 9.20 -9.67 24.77 o 0 10 1 13.58 10.36 26.08 o 2 10 1 7.90 6.86 27.23 o 4 10 1 2.73 -12.23 31.00 o -14 0 2 176.04 177.98 57.50 o -12 0 2 23.70 52.19 30.67 o -10 0 2 825.79 768.37 38.37 o -8 0 2 2128.72 2050.59 71.54 o -6 0 2 3079.96 3072.63 82.60 o -4 0 2 23298.78 22618.33 1186.06 o -2 0 2 1999.19 1548.93 71.55 o 0 0 2 585.20 517.62 24.75 o 2 0 2 18.54 -17.72 16.74 o 4 0 2 0.33 2.23 11.63 o 6 0 2 5944.18 6773.59 218.65 o 8 0 2 194.42 184.75 29.15 o 10 0 2 86.99 78.86 32.00 o 12 0 2 492.47 387.84 91.20 o -15 1 2 22.88 49.71 45.08 o -13 1 2 4.28 10.04 35.49 o -11 1 2 147.44 143.47 20.82 o -9 1 2 98.75 121.81 15.95 o -7 1 2 789.77 894.35 22.80 o -5 1 2 717.40 685.80 18.81 o -3 1 2 16983.56 15445.87 386.98 o -1 1 2 2524.35 2139.21 54.68 o 1 1 2 29714.27 33244.32 1619.17 o 3 1 2 1671.57 2168.27 51.33 o 5 1 2 1095.82 1344.35 35.79 o 7 1 2 1603.71 1613.83 44.03 o 9 1 2 1.59 -28.50 19.00 o 11 1 2 0.01 -18.58 22.66 o 13 1 2 3.77 -14.48 32.26 o -14 2 2 3.56 4.08 40.75 o -12 2 2 100.20 86.29 28.07 o -10 2 2 505.67 527.12 43.07 o -8 2 2 664.45 619.29 21.40 o -6 2 2 4206.33 4205.19 95.86 o -4 2 2 3139.87 2870.83 65.37 o -2 2 2 213.72 195.98 10.46 o 0 2 2 971.42 875.13 30.58 o 2 2 2 3365.87 3683.62 95.07 o 4 2 2 594.44 643.12 28.53 o 6 2 2 443.30 382.72 20.23 o 8 2 2 0.46 -26.04 19.08 o 10 2 2 47.62 49.26 26.35 o 12 2 2 0.56 -18.98 29.81 o -13 3 2 0.34 103.90 33.06 o -11 3 2 61.71 117.54 24.86 o -9 3 2 59.95 71.84 14.73 o -7 3 2 12.33 -5.11 9.52 o -5 3 2 30.50 33.58 9.52 o -3 3 2 549.22 462.85 21.79 o -1 3 2 335.16 273.99 14.79 o 1 3 2 3141.40 2992.46 96.89 o 3 3 2 2012.79 2230.73 59.88 o 5 3 2 41.41 49.17 13.29 o 7 3 2 322.35 329.08 21.78 o 9 3 2 354.90 387.24 29.08 o 11 3 2 0.66 -25.35 33.31 o -14 4 2 392.87 426.50 53.76 o -12 4 2 1710.07 1695.72 56.31 o -10 4 2 587.32 584.09 41.52 o -8 4 2 17.83 18.83 12.59 o -6 4 2 5676.91 5685.62 146.60 o -4 4 2 1.42 5.27 7.00 o -2 4 2 1273.84 1181.41 34.42 o 0 4 2 1259.31 1370.42 39.16 o 2 4 2 3026.22 3038.10 99.92 o 4 4 2 346.28 369.15 21.77 o 6 4 2 178.36 251.68 21.24 o 8 4 2 4244.92 3659.63 129.37 o 10 4 2 630.20 627.24 37.75 o 12 4 2 6.59 -17.55 26.50 o -13 5 2 25.35 29.06 38.92 o -11 5 2 13.01 3.11 29.99 o -9 5 2 218.73 244.41 25.55 o -7 5 2 107.71 135.06 14.75 o -5 5 2 21.87 23.22 9.77 o -3 5 2 187.63 162.77 20.20 o -1 5 2 184.30 186.97 11.61 o 1 5 2 672.65 579.27 21.23 o 3 5 2 568.74 599.23 28.91 o 5 5 2 272.86 255.50 22.92 o 7 5 2 1062.15 877.47 42.35 o 9 5 2 42.43 40.00 36.88 o 11 5 2 3.38 19.93 32.35 o -12 6 2 5.01 12.42 69.47 o -10 6 2 87.39 49.03 35.53 o -8 6 2 454.07 400.45 22.82 o -6 6 2 613.40 696.82 33.07 o -4 6 2 167.94 202.76 18.77 o -2 6 2 10.52 13.99 13.19 o 0 6 2 146.92 190.36 14.51 o 2 6 2 93.86 127.24 14.91 o 4 6 2 0.07 5.22 14.07 o 6 6 2 17.86 0.09 22.34 o 8 6 2 8.10 -36.06 24.57 o 10 6 2 4.55 -13.47 22.86 o -11 7 2 24.75 -20.99 31.86 o -9 7 2 126.74 108.39 26.43 o -7 7 2 18.37 4.93 40.15 o -5 7 2 601.92 597.88 47.99 o -3 7 2 0.03 13.59 17.23 o -1 7 2 1.20 22.70 16.33 o 1 7 2 184.86 192.09 21.56 o 3 7 2 50.36 25.03 19.00 o 5 7 2 8.88 -7.72 17.42 o 7 7 2 182.47 170.14 28.51 o 9 7 2 38.21 -3.76 25.82 o -10 8 2 104.73 51.85 59.83 o -8 8 2 0.67 -6.24 22.88 o -6 8 2 138.81 154.10 44.97 o -4 8 2 292.23 303.17 26.95 o -2 8 2 27.80 52.26 20.27 o 0 8 2 36.46 32.38 33.33 o 2 8 2 15.30 6.86 18.88 o 4 8 2 49.96 44.39 27.94 o 6 8 2 61.35 44.14 24.12 o 8 8 2 1.20 -6.92 21.51 o -7 9 2 31.64 7.84 24.44 o -5 9 2 2.91 5.43 23.51 o -3 9 2 23.87 15.49 21.87 o -1 9 2 3.85 -27.59 20.51 o 1 9 2 97.88 88.39 23.65 o 3 9 2 14.72 -10.76 22.69 o 5 9 2 68.87 28.74 55.30 o -4 10 2 29.19 15.42 37.49 o -2 10 2 4.17 -33.50 22.33 o 0 10 2 0.55 -5.66 24.41 o 2 10 2 9.33 -34.87 24.67 o 4 10 2 0.00 -35.41 27.24 o -15 1 3 23.17 90.00 41.27 o -13 1 3 28.66 -14.70 47.78 o -11 1 3 243.27 215.65 25.15 o -9 1 3 21.69 18.54 10.41 o -7 1 3 1337.87 1303.50 29.99 o -5 1 3 1631.16 1489.88 35.76 o -3 1 3 18305.15 15729.88 395.11 o -1 1 3 193.24 220.09 9.79 o 1 1 3 1773.12 1967.51 46.83 o 3 1 3 29.00 34.57 8.55 o 5 1 3 0.17 11.35 29.01 o 7 1 3 69.95 103.06 17.82 o 9 1 3 19.36 4.08 20.49 o 11 1 3 65.34 51.70 35.27 o -14 2 3 8.42 33.93 37.16 o -12 2 3 75.38 88.91 25.86 o -10 2 3 31.35 0.45 18.56 o -8 2 3 3.41 -18.71 12.47 o -6 2 3 89.21 121.25 12.52 o -4 2 3 3694.00 3318.19 87.16 o -2 2 3 103.89 95.80 5.22 o 0 2 3 2339.38 2189.56 54.40 o 2 2 3 185.43 195.16 17.53 o 4 2 3 358.15 305.93 17.64 o 6 2 3 6.71 -2.49 15.68 o 8 2 3 428.08 436.57 35.98 o 10 2 3 16.88 1.98 33.13 o 12 2 3 4.08 14.64 28.32 o -13 3 3 1000.41 913.22 89.36 o -11 3 3 233.33 306.40 28.16 o -9 3 3 161.65 209.65 22.51 o -7 3 3 2090.85 1991.18 48.46 o -5 3 3 511.98 439.45 12.97 o -3 3 3 222.53 206.10 7.68 o -1 3 3 204.63 231.47 10.88 o 1 3 3 782.23 811.45 30.79 o 3 3 3 2053.18 2039.88 48.84 o 5 3 3 1.37 15.65 13.76 o 7 3 3 0.17 -0.73 18.88 o 9 3 3 316.20 381.37 45.65 o 11 3 3 51.01 28.66 27.09 o -14 4 3 20.97 163.23 46.06 o -12 4 3 132.27 247.49 46.94 o -10 4 3 23.15 23.61 16.55 o -8 4 3 24.27 7.36 16.20 o -6 4 3 195.65 198.97 11.41 o -4 4 3 306.08 245.57 10.23 o -2 4 3 15.69 -0.83 6.65 o 0 4 3 1334.35 1427.19 41.22 o 2 4 3 20.38 19.43 11.88 o 4 4 3 286.58 318.24 22.35 o 6 4 3 4.59 6.14 16.12 o 8 4 3 633.24 623.32 53.79 o 10 4 3 25.46 21.34 35.69 o -13 5 3 78.62 48.39 35.48 o -11 5 3 141.86 154.01 46.18 o -9 5 3 207.64 206.43 18.28 o -7 5 3 279.28 275.59 14.03 o -5 5 3 87.33 94.73 10.74 o -3 5 3 25.87 13.54 8.84 o -1 5 3 1270.24 1313.16 38.84 o 1 5 3 197.36 212.76 18.13 o 3 5 3 35.25 44.63 17.21 o 5 5 3 17.00 25.99 20.73 o 7 5 3 0.56 21.29 24.73 o 9 5 3 16.82 10.73 26.24 o 11 5 3 0.61 0.69 28.54 o -12 6 3 12.03 16.84 31.56 o -10 6 3 82.45 88.05 31.11 o -8 6 3 51.51 61.80 14.92 o -6 6 3 89.15 103.84 20.20 o -4 6 3 53.68 56.98 12.41 o -2 6 3 349.26 286.82 15.10 o 0 6 3 221.62 256.16 22.03 o 2 6 3 177.93 200.84 17.12 o 4 6 3 26.75 74.76 30.43 o 6 6 3 45.90 38.20 24.26 o 8 6 3 23.22 16.86 26.31 o 10 6 3 78.16 22.13 47.62 o -11 7 3 77.74 5.64 33.73 o -9 7 3 121.76 100.83 83.11 o -7 7 3 135.57 137.27 25.10 o -5 7 3 114.08 136.05 23.68 o -3 7 3 1171.58 1137.52 48.37 o -1 7 3 467.08 476.30 27.77 o 1 7 3 219.36 234.54 31.90 o 3 7 3 2.92 -17.73 15.26 o 5 7 3 57.41 67.26 29.49 o 7 7 3 0.15 -21.40 27.28 o 9 7 3 2.66 -3.86 25.13 o -10 8 3 23.48 8.40 23.35 o -8 8 3 35.10 23.42 28.34 o -6 8 3 95.72 46.47 38.10 o -4 8 3 369.48 378.32 28.56 o -2 8 3 213.36 254.26 25.61 o 0 8 3 91.82 90.36 20.65 o 2 8 3 44.09 30.96 20.03 o 4 8 3 157.99 182.44 31.00 o 6 8 3 0.33 -8.55 22.50 o 8 8 3 0.91 -17.02 31.77 o -7 9 3 11.50 -10.56 23.64 o -5 9 3 6.28 -3.34 24.33 o -3 9 3 0.54 -17.85 19.67 o -1 9 3 18.86 -22.47 20.26 o 1 9 3 3.08 -5.57 21.08 o 3 9 3 0.76 -19.53 23.25 o 5 9 3 48.37 36.72 26.34 o -4 10 3 6.31 -18.89 22.64 o -2 10 3 8.08 -9.92 19.45 o 0 10 3 7.07 -10.29 34.80 o 2 10 3 20.93 26.71 26.57 o -14 0 4 139.66 103.41 46.72 o -12 0 4 365.18 352.54 46.40 o -10 0 4 1449.89 1277.01 66.98 o -8 0 4 802.96 755.77 26.09 o -6 0 4 1749.77 1917.41 64.96 o -4 0 4 76762.30 69699.51 2170.97 o -2 0 4 86992.54 80791.79 2509.21 o 0 0 4 3262.84 3495.14 93.45 o 2 0 4 16966.70 21845.58 686.07 o 4 0 4 2617.50 3719.65 123.78 o 6 0 4 665.79 864.03 40.85 o 8 0 4 82.92 132.37 30.51 o 10 0 4 45.11 62.47 33.05 o 12 0 4 26.76 90.83 39.60 o -15 1 4 40.01 -3.63 37.69 o -13 1 4 46.58 52.73 29.70 o -11 1 4 340.79 326.10 42.07 o -9 1 4 22.89 21.36 11.15 o -7 1 4 1140.43 1071.59 28.24 o -5 1 4 1205.83 1147.73 28.42 o -3 1 4 5133.97 4776.08 121.86 o -1 1 4 9491.26 9062.46 268.36 o 1 1 4 7142.96 7679.35 270.11 o 3 1 4 789.03 867.61 22.36 o 5 1 4 44.44 43.43 13.03 o 7 1 4 249.12 331.75 27.95 o 9 1 4 676.94 500.53 30.79 o 11 1 4 0.42 32.80 28.59 o -14 2 4 83.55 67.22 35.41 o -12 2 4 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