#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:53:23 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181113 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/93/2219328.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_2219328_Fobs loop_ _publ_author_name 'Xu, Yun-Hua' 'Qu, Fanqi' _publ_section_title ; 4-Nitrophenyl methacrylate ; _journal_coeditor_code FL2212 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1751 _journal_volume 64 _journal_year 2008 _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 116.980 _cell_angle_gamma 90.000 _cell_length_a 24.4910 _cell_length_b 3.7530 _cell_length_c 23.4280 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7697 _cod_data_source_file fl2212Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k06316 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.48 _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 0 268.97 281.40 6.74 o 4 0 0 108.72 143.23 5.06 o 6 0 0 10174.34 10088.21 214.00 o 8 0 0 126.89 112.90 6.74 o 10 0 0 3806.50 3821.62 74.14 o 12 0 0 1313.87 1406.99 30.33 o 14 0 0 442.70 407.77 16.85 o 16 0 0 41.21 38.76 11.80 o 18 0 0 14491.34 15561.15 355.54 o 20 0 0 36.83 33.70 20.22 o 22 0 0 301.86 311.73 32.02 o 24 0 0 111.36 92.68 35.39 o 26 0 0 38.98 47.18 42.13 o 28 0 0 1004.98 1246.91 92.68 o 1 1 0 7163.12 6890.40 128.67 o 3 1 0 277.12 246.97 7.14 o 5 1 0 1713.43 1657.91 46.34 o 7 1 0 535.53 417.88 8.34 o 9 1 0 651.72 636.21 10.53 o 11 1 0 0.15 2.25 5.26 o 13 1 0 289.82 273.32 11.27 o 15 1 0 3.88 4.16 8.88 o 17 1 0 597.46 571.11 29.49 o 19 1 0 5117.62 5404.69 120.18 o 21 1 0 23.34 34.84 21.45 o 23 1 0 13.04 1.52 27.80 o 25 1 0 94.56 78.57 38.70 o 27 1 0 3.41 21.06 48.63 o 0 2 0 1649.87 1922.14 52.06 o 2 2 0 209.51 212.18 10.69 o 4 2 0 37.35 25.28 14.32 o 6 2 0 332.71 274.11 11.89 o 8 2 0 314.56 278.20 11.70 o 10 2 0 58.56 32.76 13.48 o 12 2 0 241.76 205.22 20.22 o 14 2 0 139.56 106.16 13.66 o 16 2 0 326.64 297.21 19.84 o 18 2 0 298.58 256.71 22.96 o 20 2 0 1.75 -30.96 43.81 o 22 2 0 96.32 96.05 58.98 o 24 2 0 5.10 -37.79 44.48 o 1 3 0 50.08 24.01 14.32 o 3 3 0 220.34 198.08 17.07 o 5 3 0 1459.41 1533.84 49.20 o 7 3 0 131.05 87.62 16.85 o 9 3 0 30.09 28.12 39.60 o 11 3 0 15.32 17.41 19.59 o 13 3 0 145.30 81.95 25.30 o 15 3 0 0.30 -8.14 29.85 o 17 3 0 592.63 553.23 46.29 o 19 3 0 10.60 95.78 77.51 o 21 3 0 33.75 85.85 46.42 o 0 4 0 48.83 116.27 64.03 o 2 4 0 67.17 123.65 28.78 o 4 4 0 20.74 -3.54 44.65 o 6 4 0 0.13 -18.39 29.93 o 8 4 0 60.82 20.50 58.13 o 10 4 0 129.33 166.18 73.30 o 12 4 0 2.28 -9.33 41.28 o 14 4 0 0.23 5.82 49.42 o 16 4 0 4.02 81.33 61.02 o -27 1 1 33.65 39.12 37.62 o -25 1 1 181.68 200.49 36.23 o -23 1 1 20.13 1.44 20.62 o -21 1 1 10.73 21.48 18.62 o -19 1 1 462.98 445.55 20.62 o -17 1 1 261.40 219.21 11.22 o -15 1 1 2351.11 2434.49 58.98 o -13 1 1 4391.19 4539.40 68.50 o -11 1 1 155.64 142.04 8.43 o -9 1 1 1103.16 1210.00 17.25 o -7 1 1 8132.69 8350.39 304.15 o -5 1 1 4213.64 4191.36 69.99 o -3 1 1 970.74 968.85 17.40 o -1 1 1 1599.77 1415.31 21.80 o 1 1 1 2090.48 1981.76 39.60 o 3 1 1 18600.41 17686.99 313.21 o 5 1 1 440.21 501.09 10.08 o 7 1 1 2164.60 2063.55 51.39 o 9 1 1 4405.05 4611.67 65.72 o 11 1 1 0.81 10.88 6.47 o 13 1 1 295.41 269.79 19.38 o 15 1 1 170.85 167.22 15.17 o 17 1 1 37.15 6.01 16.85 o 19 1 1 714.54 722.73 24.94 o 21 1 1 1182.70 1264.70 42.89 o 23 1 1 20.88 86.99 33.30 o 25 1 1 46.11 44.65 32.79 o 27 1 1 3.24 48.29 81.72 o -26 2 1 7.89 -21.67 46.61 o -24 2 1 12.44 -33.55 40.48 o -22 2 1 9.26 11.80 34.55 o -20 2 1 71.56 82.57 43.81 o -18 2 1 43.09 30.59 15.35 o -16 2 1 3425.32 3710.04 89.84 o -14 2 1 937.37 956.45 26.71 o -12 2 1 31.70 25.50 9.27 o -10 2 1 384.78 413.90 16.01 o -8 2 1 3493.78 3774.86 123.85 o -6 2 1 64.19 61.40 8.04 o -4 2 1 956.44 945.56 21.50 o -2 2 1 18.67 19.88 11.80 o 0 2 1 50.36 37.68 6.86 o 2 2 1 4942.87 5104.56 96.75 o 4 2 1 2262.14 2294.62 100.26 o 6 2 1 704.74 788.11 20.58 o 8 2 1 281.92 251.13 12.47 o 10 2 1 976.80 1056.04 27.18 o 12 2 1 19.45 19.38 8.34 o 14 2 1 2512.11 2582.05 62.31 o 16 2 1 109.32 83.03 18.48 o 18 2 1 311.37 302.73 42.97 o 20 2 1 2.13 52.70 47.18 o 22 2 1 110.59 73.39 42.10 o 24 2 1 106.56 28.68 95.20 o -21 3 1 38.67 7.77 59.43 o -19 3 1 3.64 -30.33 50.55 o -17 3 1 95.63 67.64 43.81 o -15 3 1 392.45 314.59 81.72 o -13 3 1 9.04 1.25 23.19 o -11 3 1 148.42 108.36 26.12 o -9 3 1 0.38 -17.32 19.90 o -7 3 1 264.11 251.59 17.47 o -5 3 1 6.73 -3.42 16.24 o -3 3 1 33.35 27.52 15.07 o -1 3 1 180.58 162.14 14.73 o 1 3 1 199.54 167.74 18.54 o 3 3 1 880.29 882.51 75.83 o 5 3 1 49.53 54.50 14.12 o 7 3 1 146.93 120.84 20.22 o 9 3 1 108.61 75.67 17.25 o 11 3 1 155.10 141.72 21.80 o 13 3 1 81.40 25.86 26.71 o 15 3 1 434.51 432.50 35.69 o 17 3 1 261.98 274.60 40.99 o 19 3 1 220.82 186.27 48.16 o 21 3 1 33.95 96.05 65.72 o -16 4 1 9.92 -48.35 51.03 o -14 4 1 76.97 84.55 48.07 o -12 4 1 56.82 67.18 35.44 o -10 4 1 517.71 554.29 39.47 o -8 4 1 143.69 155.83 55.61 o -6 4 1 3.02 -4.99 26.15 o -4 4 1 6.08 -25.28 25.28 o -2 4 1 675.93 715.40 62.35 o 0 4 1 44.91 52.24 23.59 o 2 4 1 48.90 50.03 25.77 o 4 4 1 86.50 57.01 48.87 o 6 4 1 53.61 50.93 26.80 o 8 4 1 142.96 151.55 32.84 o 10 4 1 36.00 -15.74 35.39 o 12 4 1 0.90 14.60 47.37 o 14 4 1 12.30 -9.99 83.41 o -28 0 2 22.63 72.46 53.92 o -26 0 2 147.37 124.69 40.44 o -24 0 2 38.63 5.06 33.70 o -22 0 2 128.53 85.94 30.33 o -20 0 2 4019.84 4222.66 116.27 o -18 0 2 6952.46 7184.92 192.09 o -16 0 2 346.35 323.52 16.85 o -14 0 2 600.97 635.25 20.22 o -12 0 2 5666.87 6182.34 109.53 o -10 0 2 1184.86 1337.91 26.96 o -8 0 2 4543.27 4531.02 84.25 o -6 0 2 1020.79 992.48 20.22 o -4 0 2 6381.12 7203.46 156.71 o -2 0 2 8794.14 9001.37 170.19 o 0 0 2 35.13 50.55 1.69 o 2 0 2 140.77 114.58 3.37 o 4 0 2 5809.28 5363.42 114.58 o 6 0 2 65.62 62.35 5.06 o 8 0 2 1669.09 1973.16 37.07 o 10 0 2 7549.00 7360.16 126.38 o 12 0 2 134.40 117.95 10.11 o 14 0 2 273.93 272.97 13.48 o 16 0 2 32.86 15.17 10.11 o 18 0 2 4784.93 5006.19 102.79 o 20 0 2 2133.56 2262.98 69.09 o 22 0 2 95.95 94.36 30.33 o 24 0 2 198.77 247.70 35.39 o 26 0 2 88.18 42.13 43.81 o -27 1 2 83.97 145.54 42.68 o -25 1 2 102.25 61.78 47.18 o -23 1 2 71.49 31.02 24.94 o -21 1 2 532.37 513.65 27.09 o -19 1 2 917.50 940.02 28.52 o -17 1 2 2863.43 2878.66 61.35 o -15 1 2 1185.92 1151.13 34.54 o -13 1 2 4769.20 5097.00 84.78 o -11 1 2 1222.12 1165.73 18.95 o -9 1 2 993.29 1049.30 16.01 o -7 1 2 45.62 58.73 5.90 o -5 1 2 257.93 321.11 20.22 o -3 1 2 26.01 22.66 2.80 o -1 1 2 62240.76 55589.74 1426.50 o 1 1 2 49685.71 48446.62 1326.23 o 3 1 2 4954.16 4880.33 132.27 o 5 1 2 3705.79 3530.08 143.23 o 7 1 2 7390.28 7600.74 197.99 o 9 1 2 1009.43 942.41 17.00 o 11 1 2 257.50 184.51 9.53 o 13 1 2 850.04 846.95 23.59 o 15 1 2 1061.86 1100.09 31.42 o 17 1 2 5917.80 6276.79 132.53 o 19 1 2 548.83 561.87 23.74 o 21 1 2 108.83 90.48 20.22 o 23 1 2 3.51 -8.13 25.85 o 25 1 2 61.62 31.52 33.93 o -26 2 2 221.68 116.40 61.97 o -24 2 2 49.02 57.79 40.30 o -22 2 2 54.39 4.33 40.03 o -20 2 2 117.94 127.96 34.90 o -18 2 2 2162.16 2261.74 62.25 o -16 2 2 740.85 772.54 27.42 o -14 2 2 68.63 39.14 21.06 o -12 2 2 304.45 299.47 12.76 o -10 2 2 938.80 894.44 38.76 o -8 2 2 0.06 15.55 8.08 o -6 2 2 1125.73 1155.53 25.77 o -4 2 2 8.08 4.54 6.16 o -2 2 2 1032.33 1115.25 21.43 o 0 2 2 2088.24 2068.68 39.01 o 2 2 2 5371.44 5515.30 184.51 o 4 2 2 1889.71 1908.26 37.93 o 6 2 2 2283.42 2416.33 80.88 o 8 2 2 1458.37 1501.56 37.07 o 10 2 2 337.02 301.13 12.84 o 12 2 2 2279.24 2362.93 56.83 o 14 2 2 73.06 64.00 12.13 o 16 2 2 191.62 119.66 20.88 o 18 2 2 733.19 655.48 34.54 o 20 2 2 109.34 65.79 38.05 o 22 2 2 254.56 270.91 52.57 o 24 2 2 42.77 71.50 50.46 o -23 3 2 4.85 39.32 104.47 o -21 3 2 16.85 22.21 67.40 o -19 3 2 7.44 10.85 64.93 o -17 3 2 100.67 40.44 47.18 o -15 3 2 465.37 421.74 85.09 o -13 3 2 35.82 9.36 23.61 o -11 3 2 65.24 133.75 21.10 o -9 3 2 133.64 123.90 18.36 o -7 3 2 180.40 148.98 15.17 o -5 3 2 112.97 76.97 16.97 o -3 3 2 204.25 215.51 16.85 o -1 3 2 46.33 68.72 17.69 o 1 3 2 102.25 99.72 31.17 o 3 3 2 233.71 213.66 17.17 o 5 3 2 56.62 27.13 31.17 o 7 3 2 18.03 37.07 20.22 o 9 3 2 39.26 48.64 15.80 o 11 3 2 70.90 68.49 19.84 o 13 3 2 15.67 33.62 23.47 o 15 3 2 32.28 18.54 29.79 o 17 3 2 20.03 43.81 101.10 o 19 3 2 149.29 193.91 43.48 o 21 3 2 19.36 16.95 49.44 o -16 4 2 30.03 59.11 47.20 o -14 4 2 173.73 150.80 41.71 o -12 4 2 15.24 -0.91 32.72 o -10 4 2 1.66 33.43 27.54 o -8 4 2 44.67 45.99 30.14 o -6 4 2 0.08 36.66 27.66 o -4 4 2 1.45 33.26 42.13 o -2 4 2 403.07 425.18 28.65 o 0 4 2 79.92 53.92 26.96 o 2 4 2 225.76 233.17 32.02 o 4 4 2 1.77 22.04 32.02 o 6 4 2 0.31 36.43 55.61 o 8 4 2 1.84 15.76 38.52 o 10 4 2 1.49 57.29 50.55 o 12 4 2 0.20 -40.13 42.70 o 14 4 2 10.34 -11.98 52.93 o -29 1 3 831.94 933.56 146.60 o -27 1 3 10.36 -8.60 34.41 o -25 1 3 6.13 3.20 23.47 o -23 1 3 676.67 691.72 32.79 o -21 1 3 93.42 104.67 32.86 o -19 1 3 256.81 243.47 21.06 o -17 1 3 1975.15 2036.10 46.29 o -15 1 3 475.45 430.27 36.23 o -13 1 3 1000.47 1088.97 20.62 o -11 1 3 5718.20 6338.90 123.85 o -9 1 3 1142.23 1257.17 18.99 o -7 1 3 6633.91 6680.13 105.86 o -5 1 3 5960.27 5837.79 98.57 o -3 1 3 1549.44 1637.38 27.80 o -1 1 3 23478.71 22598.93 381.66 o 1 1 3 23478.24 23029.02 720.35 o 3 1 3 288.36 253.87 6.86 o 5 1 3 302.37 340.40 15.17 o 7 1 3 0.04 -1.69 2.80 o 9 1 3 1102.92 1236.21 20.26 o 11 1 3 678.66 649.63 15.49 o 13 1 3 199.58 177.22 15.35 o 15 1 3 136.72 83.06 14.15 o 17 1 3 1888.06 1966.83 50.12 o 19 1 3 80.95 44.97 17.25 o 21 1 3 714.30 696.57 35.63 o 23 1 3 77.39 44.53 28.31 o 25 1 3 7.95 -37.18 37.18 o -26 2 3 63.40 97.78 40.04 o -24 2 3 24.91 5.13 47.95 o -22 2 3 32.77 39.86 34.49 o -20 2 3 0.20 16.07 22.13 o -18 2 3 795.43 799.45 50.55 o -16 2 3 424.34 370.41 53.08 o -14 2 3 1994.74 2005.71 47.37 o -12 2 3 444.39 472.67 21.91 o -10 2 3 389.86 338.85 11.48 o -8 2 3 0.85 0.95 4.93 o -6 2 3 193.26 154.00 12.64 o -4 2 3 170.31 161.11 8.43 o -2 2 3 10.56 12.71 5.85 o 0 2 3 38.21 28.74 8.43 o 2 2 3 5011.00 4994.45 100.19 o 4 2 3 5197.64 5365.39 90.29 o 6 2 3 225.95 221.27 15.17 o 8 2 3 1224.67 1290.22 37.07 o 10 2 3 135.49 132.86 14.32 o 12 2 3 24.53 11.39 17.69 o 14 2 3 90.17 92.68 20.22 o 16 2 3 42.54 59.07 19.90 o 18 2 3 97.89 97.06 30.33 o 20 2 3 853.91 882.36 68.24 o 22 2 3 183.50 179.45 55.86 o 24 2 3 90.67 135.18 57.47 o -23 3 3 0.46 90.15 76.26 o -21 3 3 36.59 2.73 53.92 o -19 3 3 0.61 38.46 43.88 o -17 3 3 382.83 336.36 150.81 o -15 3 3 485.68 450.42 64.87 o -13 3 3 371.20 340.98 32.07 o -11 3 3 4.29 -20.22 20.22 o -9 3 3 534.88 626.79 33.70 o -7 3 3 0.95 12.84 12.64 o -5 3 3 25.31 11.80 23.59 o -3 3 3 583.81 588.10 40.44 o -1 3 3 507.82 495.82 66.56 o 1 3 3 596.89 587.18 29.65 o 3 3 3 16.33 -9.82 12.60 o 5 3 3 2035.40 2134.01 62.87 o 7 3 3 231.78 212.84 49.71 o 9 3 3 39.96 17.49 25.28 o 11 3 3 7.24 5.77 18.99 o 13 3 3 20.38 22.28 23.89 o 15 3 3 224.22 171.43 31.58 o 17 3 3 14.03 -31.69 43.18 o 19 3 3 16.14 71.29 48.24 o -16 4 3 1.41 59.86 42.87 o -14 4 3 283.17 266.02 43.22 o -12 4 3 135.79 130.24 53.92 o -10 4 3 17.28 15.17 32.02 o -8 4 3 11.09 -29.77 29.77 o -6 4 3 93.07 119.15 69.93 o -4 4 3 98.14 69.70 41.28 o -2 4 3 29.45 40.44 23.59 o 0 4 3 46.04 10.11 28.65 o 2 4 3 65.22 43.98 34.54 o 4 4 3 12.68 25.72 27.95 o 6 4 3 276.75 299.33 47.30 o 8 4 3 286.52 335.34 46.24 o 10 4 3 269.07 203.50 44.13 o 12 4 3 1.70 -11.55 40.44 o 14 4 3 81.46 0.51 61.02 o -30 0 4 771.82 884.64 114.58 o -28 0 4 23.54 25.28 45.50 o -26 0 4 264.38 249.38 38.76 o -24 0 4 8.31 -33.70 38.76 o -22 0 4 859.98 864.41 40.44 o -20 0 4 2870.56 3122.34 104.47 o -18 0 4 36.80 30.33 13.48 o -16 0 4 221.59 202.20 15.17 o -14 0 4 78.32 38.76 8.43 o -12 0 4 5268.99 6568.21 114.58 o -10 0 4 9070.04 10661.12 207.26 o -8 0 4 39007.50 46612.69 894.75 o -6 0 4 3870.09 4381.05 74.14 o -4 0 4 4147.04 4509.11 75.83 o -2 0 4 13481.02 12464.09 225.79 o 2 0 4 3013.89 2660.65 52.24 o 4 0 4 4247.97 3648.07 72.46 o 6 0 4 6174.34 5905.99 109.53 o 8 0 4 11080.48 11429.49 203.89 o 10 0 4 3212.15 3275.68 62.35 o 12 0 4 102.44 111.21 11.80 o 14 0 4 805.06 827.34 23.59 o 16 0 4 576.12 522.36 21.91 o 18 0 4 7105.06 7798.27 188.72 o 20 0 4 2036.07 2163.56 67.40 o 22 0 4 232.68 276.34 38.76 o 24 0 4 549.08 596.50 50.55 o 26 0 4 262.55 345.43 62.35 o -29 1 4 347.71 363.96 65.72 o -27 1 4 44.44 40.14 33.11 o -25 1 4 19.52 -16.60 23.74 o -23 1 4 1.84 0.82 18.44 o -21 1 4 21.33 30.14 15.79 o -19 1 4 3267.41 3558.59 92.65 o -17 1 4 434.24 429.47 41.28 o -15 1 4 35.06 57.27 10.11 o -13 1 4 573.12 678.09 15.35 o -11 1 4 6980.91 8013.81 272.97 o -9 1 4 3.84 6.74 3.57 o -7 1 4 2.20 6.74 5.06 o -5 1 4 154.19 147.83 7.58 o -3 1 4 7551.14 7500.15 141.54 o -1 1 4 7811.70 7333.26 90.46 o 1 1 4 3610.35 3537.41 120.48 o 3 1 4 0.10 7.70 4.04 o 5 1 4 1458.92 1500.79 29.49 o 7 1 4 1318.96 1538.07 23.74 o 9 1 4 1442.62 1462.03 25.43 o 11 1 4 109.75 87.88 8.88 o 13 1 4 1.50 -5.90 9.31 o 15 1 4 239.11 244.62 21.91 o 17 1 4 147.51 97.09 20.22 o 19 1 4 2285.66 2377.35 59.74 o 21 1 4 51.53 -6.91 29.53 o 23 1 4 17.22 31.69 30.91 o 25 1 4 50.73 73.10 41.68 o -26 2 4 13.32 -13.59 41.59 o -24 2 4 2.45 -31.58 52.24 o -22 2 4 65.53 85.84 43.81 o -20 2 4 66.53 38.42 23.59 o -18 2 4 730.24 704.34 55.61 o -16 2 4 1185.49 1299.15 32.35 o -14 2 4 618.39 590.43 20.15 o -12 2 4 122.96 81.65 21.06 o -10 2 4 230.19 197.68 21.06 o -8 2 4 30.81 5.39 17.69 o -6 2 4 102.39 110.89 14.32 o -4 2 4 50.39 40.18 6.33 o -2 2 4 873.65 825.62 17.75 o 0 2 4 7437.10 8057.87 156.87 o 2 2 4 941.31 971.63 22.96 o 4 2 4 117.40 110.17 9.95 o 6 2 4 14.34 33.84 10.99 o 8 2 4 9.67 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