#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:34:53 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181256 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/34/2233429.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_2233429_Fobs loop_ _publ_author_name 'Zeng, Tao' 'Hou, Yu-Ping' 'Ren, Wan-Zhong' 'Xu, Wen-You' _publ_section_title ; Diethyl 2,2-bis(3,5-di-tert-butyl-4-hydroxybenzyl)malonate ; _journal_coeditor_code FB2240 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o448 _journal_volume 68 _journal_year 2012 _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 111.344 _cell_angle_gamma 90.000 _cell_length_a 20.0060 _cell_length_b 13.6097 _cell_length_c 14.2525 _exptl_crystal_F_000 1304.00 _reflns_d_resolution_high 0.8332 _cod_data_source_file fb2240Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70601C IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.77 _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 1630.72 1739.83 40.77 o 4 0 0 12010.52 11864.75 167.96 o 6 0 0 5844.64 5590.59 90.40 o 8 0 0 1794.74 1773.39 58.58 o 10 0 0 10.11 4.84 13.09 o 12 0 0 4355.00 4056.56 116.93 o 14 0 0 121.18 160.04 27.66 o 16 0 0 272.20 282.89 40.30 o 18 0 0 1431.40 1476.56 76.01 o 20 0 0 14.59 11.95 33.54 o 22 0 0 39.28 19.48 37.75 o 1 1 0 466.02 440.33 18.01 o 3 1 0 13467.85 13329.97 150.90 o 5 1 0 4242.18 4019.96 66.68 o 7 1 0 882.52 829.34 26.47 o 9 1 0 2552.97 2700.05 51.65 o 11 1 0 786.30 802.86 24.99 o 13 1 0 93.26 88.70 15.82 o 15 1 0 9.90 2.28 14.97 o 17 1 0 0.90 1.41 18.83 o 19 1 0 3.08 2.98 30.89 o 21 1 0 99.05 73.68 29.86 o 0 2 0 498.08 417.31 11.15 o 2 2 0 2138.72 2063.23 33.10 o 4 2 0 14673.40 14135.94 232.15 o 6 2 0 4712.75 4728.11 64.84 o 8 2 0 174.57 279.11 13.28 o 10 2 0 57.01 64.13 10.01 o 12 2 0 1776.15 1740.37 39.82 o 14 2 0 324.99 295.35 20.81 o 16 2 0 531.49 491.37 31.26 o 18 2 0 401.89 403.78 34.72 o 20 2 0 194.37 233.85 31.66 o 22 2 0 59.39 76.80 31.67 o 1 3 0 6.23 4.93 4.40 o 3 3 0 98.99 94.12 4.85 o 5 3 0 46.75 46.44 5.15 o 7 3 0 1374.30 1458.16 24.09 o 9 3 0 3508.35 4219.21 65.01 o 11 3 0 2596.76 2710.09 50.85 o 13 3 0 36.52 42.59 12.39 o 15 3 0 815.21 774.74 30.12 o 17 3 0 0.68 21.20 19.62 o 19 3 0 217.72 274.23 31.50 o 21 3 0 69.86 86.99 29.24 o 0 4 0 2771.97 2772.79 43.30 o 2 4 0 1.38 5.82 2.69 o 4 4 0 4861.43 4841.84 48.24 o 6 4 0 772.65 748.58 22.06 o 8 4 0 21.26 44.06 7.12 o 10 4 0 240.84 260.96 16.64 o 12 4 0 474.20 463.60 28.62 o 14 4 0 238.92 213.82 18.80 o 16 4 0 680.78 716.16 39.21 o 18 4 0 630.10 617.90 31.31 o 20 4 0 249.76 304.88 36.14 o 1 5 0 1726.39 1938.41 22.10 o 3 5 0 889.75 932.20 14.26 o 5 5 0 1885.55 2092.06 26.57 o 7 5 0 694.30 636.47 18.73 o 9 5 0 228.19 279.87 12.59 o 11 5 0 499.33 491.78 30.34 o 13 5 0 209.94 199.22 18.36 o 15 5 0 0.01 26.33 15.37 o 17 5 0 109.89 141.61 21.19 o 19 5 0 78.75 78.12 33.88 o 21 5 0 2.52 0.00 27.27 o 0 6 0 48296.71 50263.23 651.90 o 2 6 0 70.91 101.31 7.34 o 4 6 0 4120.31 3918.69 42.12 o 6 6 0 1084.24 1114.24 18.74 o 8 6 0 169.06 183.97 9.96 o 10 6 0 601.39 663.49 19.10 o 12 6 0 527.17 513.56 22.75 o 14 6 0 75.55 70.59 15.66 o 16 6 0 15.08 18.14 15.65 o 18 6 0 33.55 11.14 18.83 o 20 6 0 55.47 46.18 23.78 o 1 7 0 1115.69 1347.06 18.47 o 3 7 0 439.62 307.67 9.22 o 5 7 0 221.81 227.76 9.23 o 7 7 0 165.43 137.62 8.20 o 9 7 0 393.40 355.50 13.01 o 11 7 0 2273.00 2329.21 40.38 o 13 7 0 41.57 39.15 14.39 o 15 7 0 0.13 0.00 15.44 o 17 7 0 71.58 59.10 18.87 o 19 7 0 44.40 20.36 21.76 o 0 8 0 13.47 9.39 6.85 o 2 8 0 1173.99 1067.61 17.07 o 4 8 0 308.22 286.53 10.96 o 6 8 0 778.68 673.53 15.27 o 8 8 0 490.44 484.99 14.55 o 10 8 0 1313.89 1306.63 25.43 o 12 8 0 333.96 326.66 18.03 o 14 8 0 15.28 5.88 12.06 o 16 8 0 7.81 0.00 14.29 o 18 8 0 2.32 6.14 20.17 o 1 9 0 363.08 436.45 17.84 o 3 9 0 736.31 777.71 23.67 o 5 9 0 40.09 55.79 10.71 o 7 9 0 33.56 35.16 10.71 o 9 9 0 959.73 940.34 24.60 o 11 9 0 148.74 226.10 18.86 o 13 9 0 202.61 158.07 24.36 o 15 9 0 43.10 39.78 21.82 o 17 9 0 1.13 31.33 36.36 o 0 10 0 575.72 448.04 24.81 o 2 10 0 7.67 0.00 8.38 o 4 10 0 0.45 9.28 10.14 o 6 10 0 229.44 274.94 36.18 o 8 10 0 174.34 154.03 20.49 o 10 10 0 146.86 139.28 23.41 o 12 10 0 36.67 39.14 18.08 o 14 10 0 19.75 51.72 20.11 o 16 10 0 56.58 68.06 24.39 o 1 11 0 3.60 0.00 9.54 o 3 11 0 160.96 201.60 15.60 o 5 11 0 3.19 7.75 11.68 o 7 11 0 296.59 345.53 27.23 o 9 11 0 783.79 826.47 43.01 o 11 11 0 297.35 316.93 29.52 o 13 11 0 0.26 37.29 21.04 o 15 11 0 80.46 82.00 24.18 o 0 12 0 58.04 32.61 15.39 o 2 12 0 1.49 0.00 13.34 o 4 12 0 26.00 20.20 16.58 o 6 12 0 33.85 0.00 11.97 o 8 12 0 111.52 97.91 16.78 o 10 12 0 253.44 266.99 28.08 o 12 12 0 11.68 0.00 25.50 o 14 12 0 33.61 24.88 23.42 o 1 13 0 127.70 197.10 26.00 o 3 13 0 217.26 199.26 17.48 o 5 13 0 14.34 32.98 13.48 o 7 13 0 74.35 77.68 16.53 o 9 13 0 36.01 0.00 14.46 o 11 13 0 177.39 142.77 29.36 o 13 13 0 122.77 44.21 25.59 o 0 14 0 8.77 32.69 21.10 o 2 14 0 116.24 101.02 17.12 o 4 14 0 75.95 106.03 17.10 o 6 14 0 18.90 34.32 22.71 o 8 14 0 14.36 0.00 15.25 o 10 14 0 66.86 67.15 20.42 o 1 15 0 510.79 612.42 119.05 o 3 15 0 17.38 30.08 24.72 o 5 15 0 0.00 0.00 23.14 o 7 15 0 52.65 58.02 25.06 o 0 16 0 375.39 451.18 64.14 o 2 16 0 200.50 207.29 34.43 o 4 16 0 0.24 9.04 27.22 o -21 1 1 3.87 0.00 26.51 o -19 1 1 93.47 81.21 23.39 o -17 1 1 0.11 0.00 16.95 o -15 1 1 59.57 36.06 16.79 o -13 1 1 271.41 297.59 22.85 o -11 1 1 3604.29 3804.18 77.65 o -9 1 1 940.81 1121.08 28.82 o -7 1 1 2780.21 2822.33 43.48 o -5 1 1 3055.66 3038.13 73.65 o -3 1 1 31552.69 31020.19 508.42 o -1 1 1 45291.61 39719.69 1338.55 o 1 1 1 2354.54 2542.49 39.62 o 3 1 1 26338.16 26186.99 531.15 o 5 1 1 1693.28 1445.02 26.91 o 7 1 1 71.02 56.36 7.80 o 9 1 1 203.83 246.81 15.52 o 11 1 1 0.71 2.64 9.21 o 13 1 1 53.76 43.18 12.48 o 15 1 1 0.19 0.00 14.62 o 17 1 1 2271.37 2211.93 66.63 o 19 1 1 26.68 5.43 24.52 o 21 1 1 13.06 2.63 25.18 o -22 2 1 45.78 71.52 27.10 o -20 2 1 313.32 342.00 34.36 o -18 2 1 306.21 354.85 31.14 o -16 2 1 606.38 662.74 34.56 o -14 2 1 53.99 9.97 18.54 o -12 2 1 94.74 125.39 13.23 o -10 2 1 32.74 15.77 16.40 o -8 2 1 685.54 723.10 19.86 o -6 2 1 2058.99 1738.41 28.41 o -4 2 1 46.64 52.61 4.31 o -2 2 1 2933.76 2818.54 30.64 o 0 2 1 4808.85 4455.92 66.20 o 2 2 1 2318.23 2068.55 30.12 o 4 2 1 1549.07 1459.13 25.95 o 6 2 1 213.65 252.24 11.81 o 8 2 1 334.82 394.84 16.42 o 10 2 1 90.78 74.58 10.75 o 12 2 1 1601.84 1480.73 48.45 o 14 2 1 2018.23 2030.58 48.09 o 16 2 1 4.41 0.00 17.73 o 18 2 1 1.01 0.00 20.83 o 20 2 1 20.76 0.00 23.99 o -21 3 1 32.31 12.41 25.15 o -19 3 1 803.23 913.37 53.37 o -17 3 1 21.03 4.70 17.80 o -15 3 1 748.25 582.35 26.54 o -13 3 1 1163.64 1231.81 33.50 o -11 3 1 399.75 437.67 18.75 o -9 3 1 884.70 951.44 24.13 o -7 3 1 1939.39 1980.68 29.00 o -5 3 1 3702.47 3956.83 45.62 o -3 3 1 15556.24 15158.69 155.37 o -1 3 1 4595.69 4492.42 68.07 o 1 3 1 5615.85 5133.90 53.80 o 3 3 1 2756.29 2548.48 32.19 o 5 3 1 3696.88 3705.52 53.43 o 7 3 1 270.02 196.54 12.45 o 9 3 1 1885.40 1910.37 39.51 o 11 3 1 100.61 134.48 21.78 o 13 3 1 715.99 692.66 26.92 o 15 3 1 884.53 914.22 33.98 o 17 3 1 412.01 412.40 28.34 o 19 3 1 644.56 625.69 83.58 o 21 3 1 31.34 39.17 33.85 o -22 4 1 19.59 37.95 50.01 o -20 4 1 39.43 0.00 22.55 o -18 4 1 207.40 190.87 26.22 o -16 4 1 19.19 6.13 14.17 o -14 4 1 190.40 165.08 17.70 o -12 4 1 4127.21 4191.24 70.75 o -10 4 1 253.53 223.10 14.00 o -8 4 1 500.39 493.17 13.94 o -6 4 1 889.53 851.35 15.09 o -4 4 1 1349.99 1272.36 17.30 o -2 4 1 170.95 252.81 6.20 o 0 4 1 7600.66 7980.27 142.45 o 2 4 1 5698.76 5866.65 61.59 o 4 4 1 1198.98 1106.26 18.79 o 6 4 1 7244.11 7620.56 83.40 o 8 4 1 10790.10 11835.34 125.39 o 10 4 1 733.68 847.90 22.44 o 12 4 1 330.82 349.98 20.66 o 14 4 1 619.90 620.96 26.78 o 16 4 1 135.55 167.98 21.00 o 18 4 1 0.10 9.79 18.43 o 20 4 1 4.94 11.07 27.92 o -21 5 1 60.37 101.26 29.08 o -19 5 1 161.72 125.43 24.65 o -17 5 1 175.19 172.27 21.16 o -15 5 1 109.85 95.68 15.83 o -13 5 1 403.72 409.62 20.79 o -11 5 1 107.13 59.59 9.12 o -9 5 1 1128.50 1153.17 23.64 o -7 5 1 752.55 770.00 17.39 o -5 5 1 107.53 120.71 7.72 o -3 5 1 4278.78 4603.06 45.89 o -1 5 1 164.43 74.22 7.43 o 1 5 1 438.49 373.46 9.09 o 3 5 1 2904.99 2908.92 32.19 o 5 5 1 2417.41 2487.35 32.67 o 7 5 1 226.15 200.02 10.58 o 9 5 1 1202.39 1344.44 26.25 o 11 5 1 57.59 103.04 13.45 o 13 5 1 0.77 0.00 15.63 o 15 5 1 303.67 303.80 23.59 o 17 5 1 148.51 148.27 22.41 o 19 5 1 96.58 62.88 23.14 o -20 6 1 4.51 24.48 24.94 o -18 6 1 1.42 0.00 22.61 o -16 6 1 2.91 1.17 14.24 o -14 6 1 90.83 62.34 14.80 o -12 6 1 13.19 11.37 11.04 o -10 6 1 2340.95 2229.32 33.05 o -8 6 1 323.79 323.86 11.49 o -6 6 1 2281.86 2253.43 29.25 o -4 6 1 1055.63 1131.07 27.90 o -2 6 1 4245.33 4923.88 48.95 o 0 6 1 14.98 14.61 4.88 o 2 6 1 60.68 55.29 4.38 o 4 6 1 102.48 143.44 10.40 o 6 6 1 17.83 18.37 5.49 o 8 6 1 185.10 205.94 12.26 o 10 6 1 123.24 120.93 15.14 o 12 6 1 58.25 58.35 13.77 o 14 6 1 222.33 229.47 21.70 o 16 6 1 97.49 89.14 18.82 o 18 6 1 0.36 0.00 19.41 o 20 6 1 1.59 4.34 29.16 o -19 7 1 18.64 24.54 20.33 o -17 7 1 8.77 9.75 16.99 o -15 7 1 209.36 177.95 33.55 o -13 7 1 332.23 334.09 18.32 o -11 7 1 0.17 0.00 7.78 o -9 7 1 461.41 442.25 13.74 o -7 7 1 1.09 6.69 5.71 o -5 7 1 8833.81 9258.87 88.47 o -3 7 1 647.41 781.43 13.70 o -1 7 1 3164.82 3766.56 46.50 o 1 7 1 1103.07 1311.75 20.82 o 3 7 1 217.82 297.59 9.09 o 5 7 1 111.41 104.38 7.42 o 7 7 1 443.73 449.40 13.17 o 9 7 1 228.41 220.04 11.83 o 11 7 1 0.02 0.00 11.81 o 13 7 1 165.86 188.52 21.59 o 15 7 1 143.35 123.73 22.47 o 17 7 1 156.24 127.30 22.21 o 19 7 1 57.56 91.26 24.65 o -18 8 1 5.38 0.00 16.19 o -16 8 1 22.50 9.64 13.57 o -14 8 1 234.76 247.19 24.30 o -12 8 1 453.03 451.76 21.03 o -10 8 1 279.55 290.95 13.69 o -8 8 1 28.29 15.72 7.17 o -6 8 1 1694.22 1758.94 26.07 o -4 8 1 702.19 651.63 13.61 o -2 8 1 51.85 58.03 8.94 o 0 8 1 108.72 73.54 7.24 o 2 8 1 9.51 0.00 6.31 o 4 8 1 90.57 131.22 9.57 o 6 8 1 24.59 26.32 6.85 o 8 8 1 1476.43 1425.15 25.12 o 10 8 1 1000.96 897.96 23.84 o 12 8 1 213.97 222.46 16.44 o 14 8 1 48.48 74.91 14.90 o 16 8 1 2.76 0.00 18.73 o 18 8 1 16.40 23.43 22.53 o -19 9 1 57.38 56.33 28.23 o -17 9 1 87.08 133.69 35.67 o -15 9 1 7.13 28.39 24.72 o -13 9 1 0.82 0.00 24.29 o -11 9 1 730.08 748.39 22.76 o -9 9 1 250.65 258.78 18.51 o -7 9 1 136.59 170.96 14.89 o -5 9 1 1014.61 1006.45 33.56 o -3 9 1 2402.76 2249.77 47.40 o -1 9 1 4.74 27.26 9.66 o 1 9 1 153.75 163.94 11.96 o 3 9 1 26.76 23.31 8.24 o 5 9 1 285.56 309.13 27.97 o 7 9 1 2009.87 2019.06 42.04 o 9 9 1 88.28 97.43 15.68 o 11 9 1 433.56 434.46 23.86 o 13 9 1 13.25 14.36 14.75 o 15 9 1 1.98 0.00 21.11 o 17 9 1 10.08 11.86 24.99 o -18 10 1 39.37 43.88 29.02 o -16 10 1 79.98 117.08 25.67 o -14 10 1 72.64 75.61 33.27 o -12 10 1 154.99 133.66 21.84 o -10 10 1 143.53 150.30 17.16 o -8 10 1 163.95 144.28 16.09 o -6 10 1 18.25 25.52 10.97 o -4 10 1 90.36 122.05 15.63 o -2 10 1 3.73 32.32 12.52 o 0 10 1 25.49 45.06 9.85 o 2 10 1 229.91 314.65 16.16 o 4 10 1 10.77 0.00 9.05 o 6 10 1 378.76 418.50 18.84 o 8 10 1 2207.46 2204.96 46.78 o 10 10 1 505.99 471.07 28.39 o 12 10 1 108.89 80.56 20.52 o 14 10 1 70.24 75.48 21.63 o 16 10 1 7.52 22.38 33.85 o -15 11 1 13.33 0.00 20.23 o -13 11 1 46.52 38.68 20.41 o -11 11 1 1101.06 1134.85 41.79 o -9 11 1 101.33 90.84 15.79 o -7 11 1 36.05 72.97 31.25 o -5 11 1 37.12 17.37 11.76 o -3 11 1 74.75 75.75 13.25 o -1 11 1 575.63 672.38 22.61 o 1 11 1 53.55 42.50 11.10 o 3 11 1 8.87 0.00 12.35 o 5 11 1 243.37 217.95 16.26 o 7 11 1 2208.02 2285.88 43.33 o 9 11 1 5.73 3.13 16.06 o 11 11 1 97.73 110.90 21.37 o 13 11 1 0.19 0.00 18.62 o 15 11 1 10.08 15.31 23.17 o -14 12 1 109.42 124.61 24.59 o -12 12 1 366.10 434.93 32.85 o -10 12 1 13.62 40.67 17.02 o -8 12 1 122.98 114.78 17.19 o -6 12 1 273.93 269.80 20.96 o -4 12 1 26.94 3.35 10.58 o -2 12 1 833.36 634.12 23.13 o 0 12 1 24.50 24.29 11.63 o 2 12 1 2.20 0.00 10.56 o 4 12 1 197.19 173.83 15.89 o 6 12 1 134.00 123.37 15.08 o 8 12 1 836.01 864.16 27.56 o 10 12 1 377.73 433.53 33.63 o 12 12 1 59.10 53.10 19.22 o 14 12 1 0.03 0.00 22.08 o -13 13 1 0.98 14.20 22.25 o -11 13 1 11.87 3.36 21.03 o -9 13 1 0.08 0.00 19.65 o -7 13 1 0.00 0.00 13.69 o -5 13 1 4.08 0.00 12.79 o -3 13 1 71.25 59.85 14.13 o -1 13 1 41.81 68.06 14.43 o 1 13 1 417.14 441.07 30.20 o 3 13 1 9.25 13.53 13.08 o 5 13 1 49.38 47.63 14.04 o 7 13 1 0.03 0.00 13.28 o 9 13 1 5.06 51.30 24.71 o 11 13 1 5.48 1.60 35.70 o -10 14 1 86.43 146.26 26.53 o -8 14 1 86.22 80.99 19.10 o -6 14 1 9.10 9.70 16.78 o -4 14 1 489.37 505.45 29.83 o -2 14 1 527.61 535.61 30.96 o 0 14 1 742.81 745.42 33.22 o 2 14 1 0.58 0.00 16.71 o 4 14 1 30.43 19.88 18.04 o 6 14 1 24.13 52.02 19.14 o 8 14 1 8.00 15.18 24.17 o 10 14 1 85.55 60.08 28.57 o -9 15 1 3.21 0.00 18.61 o -7 15 1 12.37 0.00 18.85 o -5 15 1 0.99 0.00 19.62 o -3 15 1 59.24 34.28 20.25 o -1 15 1 141.89 153.30 22.88 o 1 15 1 0.29 16.97 20.10 o 3 15 1 11.48 10.97 19.43 o 5 15 1 15.92 3.02 19.99 o 7 15 1 69.92 140.44 24.75 o -4 16 1 8.24 9.59 26.54 o -2 16 1 10.01 33.87 26.44 o 0 16 1 9.78 2.02 27.22 o 2 16 1 0.58 13.94 44.20 o -22 0 2 9.57 0.00 32.36 o -20 0 2 241.48 297.91 43.11 o -18 0 2 172.24 194.36 38.94 o -16 0 2 255.01 215.68 32.80 o -14 0 2 2478.00 2348.82 83.02 o -12 0 2 1825.99 1992.81 69.91 o -10 0 2 0.34 0.63 11.07 o -8 0 2 2354.27 2314.78 65.37 o -6 0 2 20497.94 22044.62 426.83 o -2 0 2 6887.18 6769.45 136.18 o 0 0 2 11331.70 10417.16 204.66 o 2 0 2 13474.76 14711.64 282.68 o 4 0 2 8077.06 8765.45 183.75 o 6 0 2 65.04 57.73 19.72 o 8 0 2 247.20 195.97 18.81 o 10 0 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