#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011449.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_2011449_Fobs loop_ _publ_author_name 'Li, Yi-Zhi' 'Dai, Rong-Bin' 'Wu, An-Xin' 'Wang, Min' 'Li, Qin-Xi' 'Sun, Gang-Chun' 'Wang, Liu-Fang' 'Xia, Chun-Gu' _publ_section_title ; Diethyl trans-2,3-dibenzoyl-2-butenedioate ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e455 _journal_page_last e456 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 113.520 _cell_angle_beta 99.270 _cell_angle_gamma 83.530 _cell_length_a 8.8280 _cell_length_b 15.1740 _cell_length_c 16.4200 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file qa0371Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' QA0320- SHELXL-97' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.83 _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 1 0 0 2034.60 2047.49 12.33 o 2 0 0 636.79 650.66 3.32 o 3 0 0 87.67 98.94 1.17 o 4 0 0 207.76 209.92 1.24 o 5 0 0 58.07 63.87 0.64 o 6 0 0 132.70 117.49 0.84 o 7 0 0 140.45 150.18 1.11 o 8 0 0 12.15 11.58 0.35 o 9 0 0 0.78 0.86 0.64 o 10 0 0 7.57 7.43 0.82 o -10 1 0 0.58 0.74 0.04 o -9 1 0 3.73 3.90 0.04 o -8 1 0 63.59 66.50 0.77 o -7 1 0 272.46 284.05 1.79 o -6 1 0 60.87 62.16 0.77 o -5 1 0 14.39 15.96 0.47 o -4 1 0 716.34 694.05 5.40 o -3 1 0 341.79 329.70 1.51 o -2 1 0 31.95 31.95 0.44 o -1 1 0 114.81 123.19 0.82 o 1 1 0 4473.49 4465.48 23.69 o 2 1 0 5107.35 5032.97 29.46 o 3 1 0 263.56 281.54 2.95 o 4 1 0 1233.48 1271.78 9.01 o 5 1 0 351.31 328.14 2.26 o 6 1 0 30.52 27.28 0.60 o 7 1 0 27.99 29.11 0.29 o 8 1 0 83.10 80.87 0.82 o 9 1 0 11.75 12.94 0.57 o 10 1 0 3.74 3.89 0.04 o -10 2 0 14.81 15.01 0.47 o -9 2 0 14.47 13.78 0.78 o -8 2 0 85.13 88.10 0.93 o -7 2 0 1.04 1.38 0.58 o -6 2 0 20.90 22.60 0.47 o -5 2 0 73.23 68.97 0.75 o -4 2 0 817.85 794.44 4.38 o -3 2 0 2515.47 2518.93 15.89 o -2 2 0 0.44 1.17 0.04 o -1 2 0 2690.81 2677.57 13.72 o 0 2 0 2532.55 2609.55 15.16 o 1 2 0 4305.04 4312.71 22.93 o 2 2 0 221.39 220.72 1.22 o 3 2 0 157.30 150.32 1.28 o 4 2 0 236.14 218.57 1.97 o 5 2 0 33.24 27.69 0.40 o 6 2 0 1.74 1.59 0.04 o 7 2 0 128.50 123.70 0.82 o 8 2 0 7.13 8.39 0.04 o 9 2 0 0.34 0.51 0.93 o 10 2 0 4.04 3.94 0.84 o -10 3 0 28.63 29.56 0.89 o -9 3 0 2.63 3.01 0.38 o -8 3 0 2.30 2.83 0.55 o -7 3 0 23.07 24.87 0.31 o -6 3 0 7.71 6.66 0.38 o -5 3 0 60.56 59.69 0.84 o -4 3 0 1304.79 1316.05 7.59 o -3 3 0 191.06 194.50 1.33 o -2 3 0 498.33 494.73 2.17 o -1 3 0 569.56 561.85 2.37 o 0 3 0 791.20 816.82 5.51 o 1 3 0 5342.47 5330.85 28.40 o 2 3 0 522.81 528.52 2.37 o 3 3 0 545.18 544.58 4.40 o 4 3 0 3615.96 3692.43 23.95 o 5 3 0 59.83 59.72 0.66 o 6 3 0 547.32 566.48 3.25 o 7 3 0 530.76 544.78 3.12 o 8 3 0 1.11 1.62 0.04 o 9 3 0 14.23 13.83 0.71 o 10 3 0 11.62 12.42 0.71 o -9 4 0 6.50 6.18 0.04 o -8 4 0 56.06 56.86 0.75 o -7 4 0 14.14 14.20 0.69 o -6 4 0 185.53 188.53 1.33 o -5 4 0 393.42 392.27 2.28 o -4 4 0 11.33 12.91 0.47 o -3 4 0 24.08 22.90 0.38 o -2 4 0 1002.62 1009.51 5.78 o -1 4 0 8.21 8.60 0.33 o 0 4 0 20.63 33.02 0.77 o 1 4 0 522.86 553.77 3.39 o 2 4 0 1578.52 1544.06 9.05 o 3 4 0 520.94 533.72 3.39 o 5 4 0 95.45 90.88 0.82 o 6 4 0 387.24 398.63 2.83 o 7 4 0 27.76 26.43 0.33 o 8 4 0 214.72 213.28 1.61 o 9 4 0 13.48 12.59 0.60 o 10 4 0 3.26 3.36 0.40 o -9 5 0 5.10 5.04 2.21 o -8 5 0 0.86 0.83 0.04 o -7 5 0 0.01 0.30 0.04 o -6 5 0 0.56 0.67 1.11 o -5 5 0 255.65 254.12 1.75 o -4 5 0 38.04 35.82 0.55 o -3 5 0 62.55 61.98 0.47 o -2 5 0 29.13 32.68 0.57 o -1 5 0 569.65 559.31 3.25 o 0 5 0 145.95 160.47 1.28 o 1 5 0 222.22 205.54 1.50 o 2 5 0 193.79 198.40 0.71 o 3 5 0 714.66 726.47 3.17 o 5 5 0 35.12 33.66 0.47 o 6 5 0 51.84 53.42 0.86 o 7 5 0 1280.19 1283.52 5.84 o 8 5 0 68.16 71.02 1.22 o 9 5 0 93.53 93.70 0.91 o 10 5 0 33.68 33.15 0.47 o -9 6 0 1.44 1.80 0.35 o -8 6 0 14.09 13.37 0.44 o -7 6 0 654.53 659.03 5.33 o -6 6 0 5.81 6.22 0.60 o -5 6 0 6.02 7.52 0.57 o -4 6 0 16.87 15.08 0.29 o -3 6 0 147.12 145.70 1.08 o -2 6 0 168.94 172.83 1.39 o -1 6 0 0.58 1.56 0.16 o 0 6 0 8633.40 8824.61 56.89 o 1 6 0 2833.38 2869.22 15.23 o 2 6 0 38.99 36.68 0.44 o 3 6 0 594.30 578.14 4.67 o 5 6 0 3.00 2.70 0.24 o 6 6 0 28.30 27.65 0.75 o 7 6 0 0.89 0.82 0.31 o 8 6 0 26.02 25.39 1.44 o 9 6 0 2.01 1.99 0.66 o -9 7 0 0.10 0.08 0.04 o -8 7 0 80.52 79.79 1.00 o -7 7 0 144.22 142.94 1.62 o -6 7 0 142.46 138.81 1.04 o -5 7 0 1.44 2.03 1.22 o -4 7 0 130.29 129.61 1.13 o -3 7 0 651.18 651.88 4.03 o -2 7 0 115.15 109.36 0.66 o -1 7 0 387.37 367.72 2.15 o 0 7 0 225.35 231.94 1.06 o 1 7 0 247.34 265.85 1.99 o 2 7 0 76.76 65.02 0.64 o 3 7 0 20.93 24.85 0.04 o 5 7 0 0.03 0.11 0.04 o 6 7 0 192.59 195.00 1.82 o 7 7 0 73.54 73.67 0.77 o 8 7 0 5.59 5.45 0.57 o 9 7 0 12.00 11.60 0.04 o -8 8 0 1.98 1.79 7.22 o -7 8 0 8.37 8.06 0.46 o -6 8 0 1.64 1.84 0.04 o -5 8 0 221.78 223.41 1.82 o -4 8 0 379.26 381.60 2.23 o -3 8 0 220.40 217.84 1.08 o -2 8 0 5.23 4.73 0.33 o -1 8 0 185.55 189.15 1.46 o 0 8 0 30.25 24.19 0.20 o 1 8 0 612.76 555.44 3.06 o 2 8 0 151.27 168.53 1.37 o 3 8 0 293.83 300.00 1.97 o 5 8 0 35.70 35.78 0.66 o 6 8 0 110.71 109.82 0.91 o 7 8 0 50.26 50.73 0.75 o 8 8 0 5.43 5.62 0.55 o 9 8 0 3.38 3.29 1.11 o -8 9 0 2.80 2.83 0.71 o -7 9 0 33.93 33.26 0.53 o -6 9 0 48.07 48.40 0.93 o -5 9 0 49.75 52.08 0.86 o -4 9 0 368.21 366.24 2.23 o -3 9 0 213.27 215.81 1.33 o -2 9 0 83.74 82.66 0.84 o -1 9 0 248.03 260.36 1.37 o 0 9 0 470.70 430.13 2.04 o 1 9 0 968.77 1007.80 4.51 o 2 9 0 184.65 188.57 1.81 o 3 9 0 2.56 4.32 0.40 o 4 9 0 4.33 3.36 0.04 o 5 9 0 8.11 7.24 0.04 o 6 9 0 374.66 372.72 2.86 o 7 9 0 70.22 71.00 0.86 o 8 9 0 0.63 0.56 0.04 o -7 10 0 0.14 0.19 1.22 o -6 10 0 4.86 5.13 0.66 o -5 10 0 98.08 95.03 0.80 o -4 10 0 92.88 92.87 0.86 o -3 10 0 7.72 7.33 0.75 o -2 10 0 106.20 102.21 1.00 o -1 10 0 1.16 2.47 0.24 o 0 10 0 0.11 0.79 0.49 o 1 10 0 38.95 40.58 0.82 o 2 10 0 0.90 2.02 0.53 o 3 10 0 125.35 131.96 1.06 o 4 10 0 67.46 69.61 0.84 o 5 10 0 40.38 37.56 0.78 o 6 10 0 0.04 0.31 0.64 o 7 10 0 36.44 36.04 0.86 o 8 10 0 1.92 2.00 0.67 o -7 11 0 5.70 5.66 0.33 o -6 11 0 85.15 84.77 1.08 o -5 11 0 53.94 54.25 0.75 o -4 11 0 85.40 85.64 0.78 o -3 11 0 86.23 86.38 0.77 o -2 11 0 22.97 25.43 0.57 o -1 11 0 1.05 1.56 0.04 o 0 11 0 94.19 95.98 0.67 o 1 11 0 0.45 0.21 0.04 o 2 11 0 151.54 143.66 1.15 o 3 11 0 61.41 59.14 0.66 o 4 11 0 137.09 135.67 1.19 o 5 11 0 35.61 36.71 0.69 o 6 11 0 39.41 39.65 0.82 o 7 11 0 11.51 10.69 0.49 o 8 11 0 9.65 9.79 0.38 o -6 12 0 0.95 0.97 0.04 o -5 12 0 0.38 0.46 0.38 o -4 12 0 35.76 35.58 0.71 o -3 12 0 425.67 427.84 2.90 o -2 12 0 10.31 9.94 0.58 o -1 12 0 15.32 15.19 0.38 o 0 12 0 111.62 106.80 1.11 o 1 12 0 65.90 72.41 0.97 o 2 12 0 70.65 72.59 0.84 o 3 12 0 137.66 136.95 1.53 o 4 12 0 15.72 15.66 0.66 o 5 12 0 17.52 17.88 0.75 o 6 12 0 3.65 3.72 3.16 o 7 12 0 34.96 33.11 4.07 o -5 13 0 20.96 20.85 0.64 o -4 13 0 202.57 198.92 1.64 o -3 13 0 18.36 18.40 2.50 o -2 13 0 25.97 25.85 0.38 o -1 13 0 24.81 23.17 0.73 o 0 13 0 41.80 45.24 0.86 o 1 13 0 74.55 76.45 0.84 o 2 13 0 30.06 28.75 0.60 o 3 13 0 138.35 135.22 1.11 o 4 13 0 1.88 1.92 1.11 o 5 13 0 0.05 0.06 0.04 o 6 13 0 0.05 0.12 0.33 o -5 14 0 5.25 5.55 0.64 o -4 14 0 1.70 1.63 0.04 o -3 14 0 72.79 71.69 0.91 o -2 14 0 0.10 0.24 0.84 o -1 14 0 13.72 14.60 0.33 o 0 14 0 4.70 4.72 0.38 o 1 14 0 0.31 0.26 0.04 o 2 14 0 14.22 13.57 1.93 o 3 14 0 0.09 0.14 0.04 o 4 14 0 40.28 39.75 0.78 o 5 14 0 9.99 9.79 0.38 o -3 15 0 1.09 1.40 0.29 o -2 15 0 1.32 1.56 0.29 o -1 15 0 10.88 10.64 0.42 o 0 15 0 1.62 1.79 0.29 o 1 15 0 41.43 39.99 0.86 o 2 15 0 12.51 12.65 0.69 o 3 15 0 7.99 7.78 0.04 o 4 15 0 2.21 2.08 0.38 o -2 16 0 0.23 0.24 2.21 o -1 16 0 21.78 21.99 0.80 o 0 16 0 27.21 27.81 0.78 o 1 16 0 5.03 4.61 2.21 o 2 16 0 23.67 23.50 0.55 o 3 16 0 1.94 2.37 0.53 o -3 -16 1 6.34 6.33 0.04 o -2 -16 1 0.78 0.91 0.04 o -1 -16 1 16.82 16.74 0.64 o 0 -16 1 2.45 2.79 0.33 o 1 -16 1 39.62 39.10 0.78 o 2 -16 1 19.92 19.54 0.38 o -5 -15 1 3.32 3.52 0.42 o -4 -15 1 15.13 14.69 0.53 o -3 -15 1 0.45 0.63 0.29 o -2 -15 1 13.67 13.78 0.71 o -1 -15 1 4.35 4.84 0.38 o 0 -15 1 4.15 4.23 2.97 o 1 -15 1 19.81 20.72 0.71 o 2 -15 1 136.36 131.99 1.08 o 3 -15 1 1.59 1.68 0.04 o 4 -15 1 7.60 7.50 0.46 o -6 -14 1 5.84 5.24 0.66 o -5 -14 1 39.76 39.13 0.66 o -4 -14 1 0.09 0.10 0.04 o -3 -14 1 2.87 3.23 0.46 o -2 -14 1 108.09 106.03 0.95 o -1 -14 1 17.40 17.18 0.47 o 0 -14 1 2.46 2.27 2.66 o 1 -14 1 15.08 13.43 0.31 o 2 -14 1 248.64 244.14 1.68 o 3 -14 1 8.36 8.16 0.33 o 4 -14 1 0.16 0.25 0.66 o 5 -14 1 47.45 47.36 0.88 o -7 -13 1 3.10 3.26 0.04 o -6 -13 1 3.67 3.74 0.04 o -5 -13 1 0.08 0.22 0.60 o -4 -13 1 0.03 0.43 0.46 o -3 -13 1 60.14 59.79 0.95 o -2 -13 1 58.67 57.24 0.67 o -1 -13 1 19.05 18.68 0.75 o 0 -13 1 0.26 0.66 0.26 o 1 -13 1 67.41 71.52 0.86 o 2 -13 1 107.70 108.86 1.42 o 3 -13 1 32.31 32.18 0.66 o 4 -13 1 50.17 48.82 0.67 o 5 -13 1 23.14 22.93 0.67 o 6 -13 1 19.85 20.54 0.82 o -7 -12 1 1.04 1.10 0.67 o -6 -12 1 6.59 7.06 0.47 o -5 -12 1 2.08 1.99 1.02 o -4 -12 1 0.75 1.10 0.57 o -3 -12 1 52.69 52.30 0.84 o -2 -12 1 7.41 6.88 0.29 o -1 -12 1 245.80 238.76 1.99 o 0 -12 1 56.44 59.47 0.67 o 1 -12 1 350.60 344.87 2.15 o 2 -12 1 14.28 15.69 0.75 o 3 -12 1 4.03 4.44 6.71 o 4 -12 1 0.22 0.29 1.81 o 5 -12 1 96.82 96.65 1.09 o 6 -12 1 1.07 1.07 0.75 o -8 -11 1 5.34 5.29 0.75 o -7 -11 1 0.01 0.05 0.04 o -6 -11 1 49.20 49.22 0.89 o -5 -11 1 269.23 269.06 1.77 o -4 -11 1 194.50 194.98 1.17 o -3 -11 1 11.87 12.58 0.29 o -2 -11 1 1253.38 1220.40 6.95 o -1 -11 1 25.39 29.24 0.29 o 0 -11 1 124.66 121.09 0.84 o 1 -11 1 19.85 22.25 0.26 o 2 -11 1 26.96 30.46 0.64 o 3 -11 1 59.03 57.47 0.67 o 4 -11 1 169.58 166.95 1.50 o 5 -11 1 2.97 2.89 0.38 o 6 -11 1 20.38 19.78 0.78 o 7 -11 1 1.34 1.64 0.38 o -8 -10 1 6.96 6.97 0.04 o -7 -10 1 28.50 28.56 0.78 o -6 -10 1 78.86 79.18 0.98 o -5 -10 1 153.57 155.98 1.02 o -4 -10 1 34.28 33.64 0.66 o -3 -10 1 7.05 5.62 0.29 o -2 -10 1 356.90 369.07 1.95 o -1 -10 1 51.03 50.48 0.49 o 0 -10 1 65.05 59.28 0.71 o 1 -10 1 131.00 140.20 0.95 o 2 -10 1 1.89 2.69 0.47 o 3 -10 1 24.02 24.62 0.53 o 4 -10 1 275.39 276.62 2.04 o 5 -10 1 0.03 0.28 0.60 o 6 -10 1 30.51 30.90 0.75 o 7 -10 1 0.27 0.30 0.33 o -9 -9 1 0.11 0.18 1.11 o -8 -9 1 18.77 19.96 0.86 o -7 -9 1 5.88 5.90 0.84 o -6 -9 1 2.10 2.85 0.57 o -5 -9 1 0.30 0.44 0.04 o -4 -9 1 45.79 47.93 0.67 o -3 -9 1 13.49 15.19 0.55 o -2 -9 1 31.44 33.67 0.75 o -1 -9 1 441.20 413.18 2.19 o 0 -9 1 9.21 13.77 0.04 o 1 -9 1 184.49 195.98 1.40 o 2 -9 1 189.51 191.77 1.22 o 3 -9 1 33.55 33.33 0.53 o 4 -9 1 33.74 33.04 0.67 o 5 -9 1 18.67 17.70 0.67 o 6 -9 1 307.03 306.75 2.12 o 7 -9 1 4.52 4.79 0.64 o 8 -9 1 24.60 23.98 0.66 o -9 -8 1 45.07 43.36 0.97 o -8 -8 1 20.54 19.63 0.53 o -7 -8 1 4.59 4.61 0.31 o -6 -8 1 34.77 34.29 0.91 o -5 -8 1 321.73 319.02 1.22 o -3 -8 1 22.76 23.11 0.57 o -2 -8 1 53.51 61.15 0.93 o -1 -8 1 81.16 71.17 0.64 o 0 -8 1 391.29 408.80 1.99 o 1 -8 1 339.43 346.28 2.21 o 2 -8 1 102.63 106.20 1.08 o 3 -8 1 119.44 117.45 0.93 o 4 -8 1 482.42 483.40 2.97 o 5 -8 1 324.52 326.21 2.04 o 6 -8 1 2.14 2.36 0.44 o 7 -8 1 41.72 40.58 0.71 o 8 -8 1 2.55 2.31 0.04 o -9 -7 1 26.80 25.57 0.47 o -8 -7 1 5.56 6.35 0.67 o -7 -7 1 13.76 13.73 0.53 o -6 -7 1 93.88 96.44 0.78 o -5 -7 1 117.85 118.43 1.11 o -3 -7 1 129.22 132.26 1.00 o -2 -7 1 5.29 9.83 0.40 o -1 -7 1 2400.89 2443.38 13.61 o 0 -7 1 740.47 749.03 4.32 o 1 -7 1 1551.92 1601.38 8.63 o 2 -7 1 72.50 70.15 0.95 o 3 -7 1 4.72 4.61 0.38 o 4 -7 1 4.52 4.55 0.27 o 5 -7 1 4.99 5.21 0.66 o 6 -7 1 428.75 431.14 2.77 o 7 -7 1 50.99 51.11 0.93 o 8 -7 1 20.19 19.95 0.38 o 9 -7 1 6.75 6.79 0.78 o -9 -6 1 2.18 2.09 0.04 o -8 -6 1 2.22 2.83 0.66 o -7 -6 1 0.72 0.53 0.62 o -6 -6 1 344.50 339.13 2.79 o -5 -6 1 17.61 17.59 0.55 o -3 -6 1 1494.68 1489.07 8.81 o -2 -6 1 736.64 734.37 4.45 o -1 -6 1 7419.57 7488.67 47.79 o 0 -6 1 1369.35 1332.32 7.41 o 1 -6 1 19.10 22.33 0.20 o 2 -6 1 5154.54 5171.09 29.64 o 3 -6 1 50.28 49.15 0.38 o 4 -6 1 88.28 88.13 0.93 o 5 -6 1 18.29 19.43 0.53 o 6 -6 1 109.07 109.16 0.97 o 7 -6 1 242.20 243.42 1.82 o 8 -6 1 151.76 149.74 1.22 o 9 -6 1 10.86 11.14 0.75 o -10 -5 1 0.05 0.05 0.04 o -9 -5 1 73.63 74.38 0.91 o -8 -5 1 9.53 8.71 0.57 o -7 -5 1 14.89 15.23 0.40 o -6 -5 1 338.81 345.19 2.79 o -5 -5 1 131.03 138.51 0.86 o -3 -5 1 56.71 59.63 0.38 o -2 -5 1 6353.06 6358.42 35.39 o -1 -5 1 1547.31 1510.10 9.23 o 0 -5 1 818.60 825.86 4.58 o 1 -5 1 223.07 219.12 2.17 o 2 -5 1 1389.84 1385.44 7.73 o 3 -5 1 118.19 113.55 1.08 o 4 -5 1 89.14 88.99 0.64 o 5 -5 1 50.63 50.42 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