#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:06:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181141 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222063.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_2222063_Fobs loop_ _publ_author_name 'Zhu, Kai' 'Wang, Yan-Hua' 'Liu, Hui' 'Han, Ping-Fang' 'Wei, Ping' _publ_section_title ; 4-Nitrobenzyl 2-chloroacetate ; _journal_coeditor_code HK2695 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1423 _journal_volume 65 _journal_year 2009 _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 108.302 _cell_angle_gamma 90.000 _cell_length_a 13.6360 _cell_length_b 8.1570 _cell_length_c 18.8779 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8321 _cod_data_source_file hk2695Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Z in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 366.68 _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 7541.88 6893.42 98.63 o 4 0 0 134453.52 106555.00 1668.11 o 6 0 0 4825.55 4807.18 144.57 o 8 0 0 565.94 589.46 60.74 o 10 0 0 357.76 502.47 54.60 o 12 0 0 88.30 150.02 45.93 o 14 0 0 583.98 917.42 95.30 o 1 1 0 393.24 332.67 9.39 o 3 1 0 1738.33 1659.25 51.87 o 5 1 0 99.88 92.11 20.07 o 7 1 0 2319.52 2979.47 86.19 o 9 1 0 69.86 39.82 26.38 o 11 1 0 170.99 260.41 42.34 o 13 1 0 47.99 24.24 42.42 o 15 1 0 0.41 0.00 47.81 o 0 2 0 784.04 870.07 27.10 o 2 2 0 974.61 910.62 11.10 o 4 2 0 5353.73 6438.09 95.56 o 6 2 0 82.87 96.47 19.81 o 8 2 0 4390.60 4663.41 111.17 o 10 2 0 1323.72 1287.29 69.01 o 12 2 0 15.63 29.03 25.46 o 14 2 0 99.64 125.01 37.00 o 1 3 0 0.20 6.55 9.23 o 3 3 0 1344.19 1548.90 46.38 o 5 3 0 0.94 12.87 12.87 o 7 3 0 2196.78 2087.54 69.30 o 9 3 0 246.57 201.07 30.07 o 11 3 0 87.98 83.22 23.77 o 13 3 0 38.74 22.33 20.73 o 0 4 0 767.78 742.09 33.47 o 2 4 0 203.19 233.58 21.44 o 4 4 0 733.29 684.60 37.65 o 6 4 0 1654.85 1637.91 60.05 o 8 4 0 526.72 440.33 39.94 o 10 4 0 1674.84 1617.48 73.47 o 12 4 0 37.58 35.82 23.76 o 14 4 0 334.55 317.53 44.78 o 1 5 0 163.84 198.19 20.62 o 3 5 0 595.51 645.76 37.60 o 5 5 0 1.08 1.91 12.74 o 7 5 0 75.11 83.28 22.08 o 9 5 0 53.79 42.02 20.70 o 11 5 0 12.65 20.94 24.21 o 13 5 0 0.17 29.44 24.31 o 0 6 0 4134.19 4232.97 96.07 o 2 6 0 19.03 18.08 15.07 o 4 6 0 1852.26 1982.50 68.85 o 6 6 0 260.17 217.25 29.55 o 8 6 0 61.67 54.63 16.79 o 10 6 0 249.86 234.02 32.46 o 12 6 0 2.20 49.37 19.82 o 1 7 0 1023.83 971.40 68.37 o 3 7 0 478.04 579.97 47.24 o 5 7 0 474.88 510.63 43.37 o 7 7 0 146.51 174.92 27.59 o 9 7 0 1.07 6.15 19.06 o 0 8 0 198.12 209.21 31.35 o 2 8 0 0.99 9.17 22.38 o 4 8 0 53.79 35.29 23.74 o 6 8 0 3.08 15.08 20.73 o 8 8 0 0.94 3.14 17.89 o 1 9 0 90.79 88.94 31.62 o 3 9 0 341.51 408.85 55.68 o 5 9 0 1.57 25.79 28.53 o -15 1 1 0.07 27.69 37.79 o -13 1 1 20.27 16.54 32.60 o -11 1 1 297.69 277.53 44.11 o -9 1 1 311.82 293.74 34.87 o -7 1 1 120.08 148.33 20.49 o -5 1 1 1671.38 2001.76 53.85 o -3 1 1 11078.25 13199.46 105.16 o -1 1 1 290.60 344.91 14.76 o 1 1 1 933.62 1123.40 25.47 o 3 1 1 2504.39 3006.06 56.47 o 5 1 1 9.77 1.48 15.23 o 7 1 1 1823.03 2072.31 71.10 o 9 1 1 1285.40 1404.53 71.45 o 11 1 1 26.11 48.22 30.25 o 13 1 1 248.58 282.27 53.56 o 15 1 1 5.41 24.46 32.42 o -14 2 1 170.73 154.53 46.36 o -12 2 1 0.19 10.88 27.21 o -10 2 1 35.29 73.11 24.22 o -8 2 1 446.91 404.56 36.81 o -6 2 1 545.30 599.23 32.82 o -4 2 1 12040.76 12374.84 121.20 o -2 2 1 101.61 81.16 11.12 o 0 2 1 23143.37 23209.86 1006.94 o 2 2 1 14565.12 14254.31 8.90 o 4 2 1 2507.06 2908.96 64.52 o 6 2 1 5265.57 5596.52 104.53 o 8 2 1 573.61 537.44 43.84 o 10 2 1 617.21 599.33 49.52 o 12 2 1 82.22 76.98 25.95 o 14 2 1 158.39 163.51 45.73 o -15 3 1 19.04 34.82 37.42 o -13 3 1 0.23 16.93 26.08 o -11 3 1 336.81 387.20 41.08 o -9 3 1 81.49 88.19 23.60 o -7 3 1 2394.30 2609.56 75.83 o -5 3 1 407.73 339.54 26.47 o -3 3 1 1074.12 1180.97 37.67 o -1 3 1 3502.24 3868.84 63.22 o 1 3 1 455.78 521.30 25.53 o 3 3 1 601.12 849.72 36.02 o 5 3 1 415.47 392.01 29.46 o 7 3 1 1385.20 1531.61 61.17 o 9 3 1 82.12 75.29 23.34 o 11 3 1 47.18 54.89 22.26 o 13 3 1 31.17 69.00 24.72 o -14 4 1 15.93 9.97 39.92 o -12 4 1 11.68 15.04 25.47 o -10 4 1 290.42 344.40 39.99 o -8 4 1 1159.58 1025.71 56.86 o -6 4 1 4.00 1.63 12.12 o -4 4 1 2276.40 2150.75 57.66 o -2 4 1 3.90 3.50 10.50 o 0 4 1 483.85 375.02 17.61 o 2 4 1 0.14 5.50 10.32 o 4 4 1 2881.47 3263.36 76.18 o 6 4 1 1327.11 1486.06 58.47 o 8 4 1 1085.92 1031.53 56.84 o 10 4 1 996.48 885.84 60.27 o 12 4 1 3.54 13.35 23.81 o -13 5 1 63.24 128.36 35.13 o -11 5 1 19.17 10.26 28.49 o -9 5 1 58.57 59.72 21.16 o -7 5 1 158.05 162.49 24.69 o -5 5 1 619.56 591.25 35.50 o -3 5 1 16.66 10.69 10.69 o -1 5 1 1243.14 1242.24 45.33 o 1 5 1 661.47 770.91 41.85 o 3 5 1 273.29 282.94 26.03 o 5 5 1 229.96 286.01 26.82 o 7 5 1 120.44 82.56 23.87 o 9 5 1 93.76 110.41 26.61 o 11 5 1 1.21 0.00 23.44 o 13 5 1 3.95 3.89 25.43 o -12 6 1 16.26 8.31 28.88 o -10 6 1 18.24 15.88 26.22 o -8 6 1 402.68 377.54 42.16 o -6 6 1 0.34 25.64 13.66 o -4 6 1 109.52 80.99 20.63 o -2 6 1 72.44 46.67 15.22 o 0 6 1 481.99 361.21 28.22 o 2 6 1 55.26 38.81 18.04 o 4 6 1 136.27 168.20 24.90 o 6 6 1 286.80 322.82 35.28 o 8 6 1 8.22 18.99 21.29 o 10 6 1 409.23 449.15 44.42 o 12 6 1 2.69 11.28 21.53 o -11 7 1 0.95 23.82 23.82 o -9 7 1 5.72 27.22 25.35 o -7 7 1 460.32 419.38 40.45 o -5 7 1 172.96 170.10 26.90 o -3 7 1 772.19 610.83 40.28 o -1 7 1 1913.42 1964.53 75.02 o 1 7 1 146.99 151.24 29.80 o 3 7 1 1508.45 1830.70 75.79 o 5 7 1 1.54 10.95 20.87 o 7 7 1 76.55 106.97 28.17 o 9 7 1 0.19 13.42 23.82 o -8 8 1 16.69 5.96 24.70 o -6 8 1 136.46 109.52 26.50 o -4 8 1 199.78 195.24 25.66 o -2 8 1 226.38 221.69 25.91 o 0 8 1 214.08 286.19 26.59 o 2 8 1 4.98 35.00 25.70 o 4 8 1 168.72 229.63 34.07 o 6 8 1 124.14 166.45 36.15 o 8 8 1 47.03 26.46 24.69 o -5 9 1 0.46 4.80 15.33 o -3 9 1 35.33 8.88 17.08 o -1 9 1 0.23 23.60 20.52 o 1 9 1 3.10 17.00 26.38 o 3 9 1 0.66 8.16 39.18 o 5 9 1 42.05 111.70 37.10 o -14 0 2 502.49 373.48 49.18 o -12 0 2 69.50 32.56 28.98 o -10 0 2 3957.85 3538.66 103.41 o -8 0 2 7390.45 8522.94 137.73 o -6 0 2 25846.54 28479.47 216.86 o -4 0 2 32829.90 32794.15 804.98 o -2 0 2 770.58 699.22 34.33 o 0 0 2 426.70 540.27 27.49 o 2 0 2 29659.25 27164.19 617.44 o 4 0 2 859.93 1115.02 45.77 o 6 0 2 606.18 635.06 57.92 o 8 0 2 132.94 129.17 31.24 o 10 0 2 171.33 209.49 43.15 o 12 0 2 16.10 5.27 32.90 o 14 0 2 10.45 21.02 60.99 o -15 1 2 0.06 57.08 30.81 o -13 1 2 113.79 70.19 35.79 o -11 1 2 180.85 232.06 37.06 o -9 1 2 0.09 13.76 20.21 o -7 1 2 2216.12 2340.62 67.87 o -5 1 2 96.27 120.26 16.15 o -3 1 2 14210.27 14848.61 109.20 o -1 1 2 4315.04 4963.41 49.80 o 1 1 2 12535.14 12255.31 87.16 o 3 1 2 1085.80 1441.31 39.20 o 5 1 2 2.99 5.92 12.75 o 7 1 2 185.83 285.63 30.85 o 9 1 2 828.11 1003.49 62.72 o 11 1 2 18.95 25.76 28.73 o 13 1 2 96.27 85.89 39.03 o -14 2 2 12.77 32.27 32.27 o -12 2 2 1.65 10.13 19.80 o -10 2 2 15.36 38.86 25.63 o -8 2 2 517.82 452.31 36.90 o -6 2 2 769.73 739.94 37.30 o -4 2 2 11.54 23.82 12.66 o -2 2 2 373.99 448.23 21.53 o 0 2 2 2692.31 3589.74 99.07 o 2 2 2 6257.88 6684.97 79.32 o 4 2 2 74.96 122.38 15.68 o 6 2 2 157.84 146.36 23.38 o 8 2 2 45.01 22.50 18.82 o 10 2 2 730.25 776.65 54.70 o 12 2 2 4.61 7.36 26.39 o 14 2 2 9.77 14.15 27.37 o -15 3 2 24.22 43.17 43.17 o -13 3 2 66.08 53.05 31.92 o -11 3 2 0.65 24.53 18.81 o -9 3 2 27.49 4.57 19.04 o -7 3 2 34.41 43.92 12.96 o -5 3 2 220.89 253.15 21.20 o -3 3 2 470.43 479.70 24.81 o -1 3 2 1597.58 1646.45 42.70 o 1 3 2 4985.24 4074.55 10.62 o 3 3 2 126.65 84.20 9.16 o 5 3 2 487.53 422.89 36.49 o 7 3 2 835.27 857.54 46.90 o 9 3 2 290.35 296.71 35.87 o 11 3 2 0.62 29.85 29.85 o 13 3 2 4.29 0.00 27.12 o -14 4 2 8.18 9.91 39.20 o -12 4 2 105.52 85.04 28.35 o -10 4 2 4.77 22.23 22.99 o -8 4 2 650.23 610.92 41.35 o -6 4 2 104.46 72.90 15.88 o -4 4 2 1440.10 1282.10 46.95 o -2 4 2 1890.57 1941.15 52.78 o 0 4 2 6083.61 7022.46 320.38 o 2 4 2 2635.16 2267.45 11.89 o 4 4 2 5162.57 5690.14 101.66 o 6 4 2 126.57 188.32 25.36 o 8 4 2 529.13 484.43 40.22 o 10 4 2 147.23 139.52 31.96 o 12 4 2 0.52 3.65 24.52 o -13 5 2 117.53 206.29 42.57 o -11 5 2 12.24 30.86 24.30 o -9 5 2 158.25 222.04 30.13 o -7 5 2 242.13 250.70 30.67 o -5 5 2 102.87 92.00 20.22 o -3 5 2 780.62 806.60 38.66 o -1 5 2 1117.64 1384.07 51.03 o 1 5 2 29.30 0.00 16.29 o 3 5 2 198.56 166.33 22.33 o 5 5 2 0.66 17.29 17.29 o 7 5 2 52.68 98.71 24.50 o 9 5 2 61.20 88.82 25.03 o 11 5 2 66.02 56.71 30.46 o -12 6 2 1.81 21.64 30.22 o -10 6 2 442.88 407.71 47.13 o -8 6 2 81.44 65.89 26.42 o -6 6 2 230.98 188.77 27.75 o -4 6 2 107.03 127.18 21.11 o -2 6 2 170.84 201.39 23.17 o 0 6 2 162.98 135.49 15.57 o 2 6 2 445.21 511.97 38.02 o 4 6 2 497.61 542.63 41.72 o 6 6 2 178.19 178.02 28.87 o 8 6 2 56.27 60.88 19.61 o 10 6 2 1.79 0.00 25.04 o -11 7 2 6.07 12.56 33.12 o -9 7 2 347.73 354.12 46.71 o -7 7 2 16.75 25.31 24.43 o -5 7 2 315.46 274.94 31.36 o -3 7 2 571.56 508.40 41.08 o -1 7 2 308.41 255.62 37.08 o 1 7 2 476.06 528.28 48.88 o 3 7 2 178.81 247.60 37.60 o 5 7 2 0.05 20.47 20.47 o 7 7 2 21.66 19.76 20.76 o 9 7 2 5.16 11.13 31.56 o -8 8 2 2.87 0.00 23.52 o -6 8 2 124.75 104.99 26.31 o -4 8 2 12.33 7.23 18.75 o -2 8 2 50.20 57.17 24.55 o 0 8 2 61.43 91.65 18.66 o 2 8 2 8.61 12.63 25.63 o 4 8 2 16.05 24.61 34.62 o 6 8 2 0.78 3.86 27.78 o 8 8 2 13.04 12.66 32.98 o -5 9 2 65.42 51.52 24.41 o -3 9 2 38.85 8.92 26.19 o -1 9 2 12.96 59.44 26.51 o 1 9 2 8.57 29.18 29.18 o 3 9 2 0.12 0.95 26.55 o 5 9 2 79.84 32.45 45.69 o -15 1 3 24.73 19.36 35.32 o -13 1 3 11.66 18.40 26.93 o -11 1 3 613.37 466.99 48.37 o -9 1 3 655.25 683.13 46.79 o -7 1 3 1713.91 1648.77 56.67 o -5 1 3 1474.11 1578.45 45.86 o -3 1 3 18431.11 19378.71 129.98 o -1 1 3 5051.69 4607.17 7.77 o 1 1 3 33001.20 24051.25 566.13 o 3 1 3 10688.52 10692.76 107.04 o 5 1 3 172.01 178.90 21.37 o 7 1 3 2415.62 2675.32 82.16 o 9 1 3 602.58 592.34 47.99 o 11 1 3 225.63 258.67 43.03 o 13 1 3 3.82 28.87 23.30 o -14 2 3 720.34 777.60 66.21 o -12 2 3 130.86 122.88 29.31 o -10 2 3 2199.03 1980.61 78.70 o -8 2 3 668.28 562.96 38.47 o -6 2 3 5583.91 5517.49 94.37 o -4 2 3 20043.28 18468.25 146.89 o -2 2 3 206.40 333.40 20.49 o 0 2 3 33657.41 23235.39 14281.31 o 2 2 3 4782.83 4912.24 71.01 o 4 2 3 2961.27 2617.74 61.38 o 6 2 3 2064.93 2238.93 67.67 o 8 2 3 504.34 452.21 40.25 o 10 2 3 866.10 947.54 61.95 o 12 2 3 144.44 150.23 37.46 o 14 2 3 145.73 62.73 46.03 o -15 3 3 54.40 37.51 44.01 o -13 3 3 128.02 75.67 39.18 o -11 3 3 66.21 69.04 23.15 o -9 3 3 142.20 145.54 26.47 o -7 3 3 2852.37 2638.28 74.94 o -5 3 3 3322.56 3430.56 72.42 o -3 3 3 374.59 314.61 22.01 o -1 3 3 19875.96 17251.90 135.99 o 1 3 3 1123.78 931.45 11.22 o 3 3 3 5461.41 5631.05 87.66 o 5 3 3 665.83 632.23 36.02 o 7 3 3 583.37 544.01 41.07 o 9 3 3 533.26 495.08 46.53 o 11 3 3 240.17 224.87 35.83 o 13 3 3 27.45 93.39 31.13 o -14 4 3 233.77 251.61 45.87 o -12 4 3 13.72 3.78 26.84 o -10 4 3 725.57 702.64 52.81 o -8 4 3 919.82 788.78 45.54 o -6 4 3 58.28 82.11 17.08 o -4 4 3 1438.17 1293.17 47.53 o -2 4 3 329.96 400.19 28.23 o 0 4 3 602.07 655.29 24.87 o 2 4 3 320.26 221.19 31.34 o 4 4 3 273.83 234.65 23.30 o 6 4 3 416.79 381.77 34.27 o 8 4 3 0.71 7.35 18.19 o 10 4 3 202.13 215.94 34.02 o 12 4 3 0.05 18.17 27.06 o -13 5 3 260.88 314.48 56.82 o -11 5 3 139.85 184.02 33.96 o -9 5 3 317.65 377.68 38.37 o -7 5 3 826.57 770.08 46.24 o -5 5 3 344.03 337.35 28.78 o -3 5 3 20.94 13.67 15.33 o -1 5 3 494.53 452.86 30.78 o 1 5 3 89.95 120.24 20.04 o 3 5 3 3.42 15.26 15.26 o 5 5 3 3.20 24.97 15.18 o 7 5 3 19.05 9.65 20.32 o 9 5 3 3.99 43.80 15.07 o 11 5 3 31.90 70.41 24.79 o -12 6 3 0.02 13.16 29.70 o -10 6 3 12.46 37.27 32.80 o -8 6 3 493.71 470.28 41.42 o -6 6 3 14.85 17.25 18.80 o -4 6 3 2861.65 2507.12 78.26 o -2 6 3 120.73 123.55 24.71 o 0 6 3 2520.92 2527.07 123.00 o 2 6 3 92.66 79.33 16.13 o 4 6 3 253.72 280.97 31.18 o 6 6 3 27.21 34.73 22.80 o 8 6 3 1.66 18.50 26.33 o 10 6 3 0.83 57.87 24.59 o -11 7 3 219.27 219.20 54.19 o -9 7 3 82.83 68.05 30.48 o -7 7 3 790.24 886.12 59.31 o -5 7 3 1105.40 1274.12 58.66 o -3 7 3 1298.10 1463.34 68.61 o -1 7 3 134.60 116.31 28.19 o 1 7 3 158.32 168.45 26.76 o 3 7 3 274.92 286.10 36.70 o 5 7 3 1.01 25.32 25.32 o 7 7 3 175.28 220.30 35.48 o 9 7 3 24.76 30.94 30.94 o -8 8 3 71.76 56.42 34.19 o -6 8 3 55.79 59.68 23.56 o -4 8 3 162.93 177.83 31.63 o -2 8 3 21.66 35.85 22.50 o 0 8 3 292.27 345.86 26.02 o 2 8 3 7.79 27.64 27.64 o 4 8 3 184.33 291.08 43.53 o 6 8 3 52.10 76.46 37.02 o 8 8 3 0.10 26.83 32.93 o -5 9 3 10.12 3.60 25.83 o -3 9 3 0.55 19.17 25.93 o -1 9 3 0.26 25.49 25.49 o 1 9 3 15.43 44.38 29.14 o 3 9 3 28.18 8.47 34.72 o 5 9 3 35.96 4.83 49.16 o -16 0 4 54.09 59.65 28.25 o -14 0 4 178.35 161.92 39.53 o -12 0 4 3227.81 2760.78 98.05 o -10 0 4 682.88 605.35 44.14 o -8 0 4 32824.86 32461.70 260.28 o -6 0 4 2935.48 3694.90 82.06 o -4 0 4 77693.52 65125.48 1218.39 o -2 0 4 31.42 61.96 10.25 o 0 0 4 14847.53 16150.22 81.97 o 2 0 4 15651.60 15472.48 129.01 o 4 0 4 3741.60 4103.76 83.03 o 6 0 4 9065.62 10367.00 159.00 o 8 0 4 3172.94 4066.12 121.76 o 10 0 4 3578.27 4704.50 151.68 o 12 0 4 247.22 381.73 51.78 o 14 0 4 384.29 628.25 85.56 o -15 1 4 0.28 34.17 34.17 o -13 1 4 32.25 6.99 27.98 o -11 1 4 34.15 8.38 23.05 o -9 1 4 208.23 209.03 27.05 o -7 1 4 2924.33 3029.11 76.50 o -5 1 4 5636.83 6187.53 91.21 o -3 1 4 5740.41 6607.96 79.91 o -1 1 4 7292.49 7181.51 73.36 o 1 1 4 1092.99 1310.81 36.50 o 3 1 4 1762.69 1601.70 44.29 o 5 1 4 931.56 916.92 42.38 o 7 1 4 98.53 121.94 24.39 o 9 1 4 16.17 17.02 21.84 o 11 1 4 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