#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:26:07 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181236 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231455.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_2231455_Fobs loop_ _publ_author_name 'Zhou, Jing' 'Zheng, Shuai' 'Chen, Gang' 'Wang, Wenjing' 'Du, Zhenting' _publ_section_title ; Phenyl 3-methoxy-4-phenoxybenzoate ; _journal_coeditor_code CV5133 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2393 _journal_volume 67 _journal_year 2011 _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 97.842 _cell_angle_gamma 90.000 _cell_length_a 11.0261 _cell_length_b 11.9624 _cell_length_c 24.9605 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file cv5133Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 110626g in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 528.57 _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 0 336.10 236.73 9.58 o 4 0 0 1188.50 1085.39 22.71 o 6 0 0 498.64 510.34 45.02 o 8 0 0 198.01 239.52 36.27 o 10 0 0 23.34 16.58 17.95 o 12 0 0 282.68 329.32 56.41 o 1 1 0 6914.69 6887.61 164.26 o 3 1 0 0.17 -4.01 2.67 o 5 1 0 125.13 133.24 7.56 o 7 1 0 2102.75 2208.86 35.72 o 9 1 0 42.54 13.59 11.52 o 11 1 0 29.93 -1.03 15.34 o 0 2 0 38693.56 36160.04 502.64 o 2 2 0 1092.72 1044.24 36.68 o 4 2 0 1205.55 1178.69 21.38 o 6 2 0 102.65 82.56 9.24 o 8 2 0 2088.57 2129.29 36.76 o 10 2 0 27.18 12.72 14.44 o 12 2 0 150.27 184.83 26.61 o 1 3 0 7459.75 7413.31 80.12 o 3 3 0 1262.45 1220.75 23.41 o 5 3 0 3.56 -2.68 5.35 o 7 3 0 253.95 257.65 13.51 o 9 3 0 41.47 40.50 13.07 o 11 3 0 49.76 50.77 18.30 o 0 4 0 28155.78 28309.50 756.16 o 2 4 0 124.82 116.50 8.32 o 4 4 0 111.65 112.76 9.80 o 6 4 0 368.65 362.43 17.75 o 8 4 0 108.30 121.35 19.77 o 10 4 0 53.10 71.19 21.41 o 12 4 0 5.22 2.15 19.08 o 1 5 0 10547.47 10116.42 111.42 o 3 5 0 312.80 319.40 19.89 o 5 5 0 392.71 376.05 14.96 o 7 5 0 1126.21 1070.65 33.25 o 9 5 0 293.16 321.31 23.19 o 11 5 0 298.29 328.34 30.84 o 0 6 0 19539.02 18505.28 275.72 o 2 6 0 14.44 15.72 9.98 o 4 6 0 790.61 729.20 22.34 o 6 6 0 1164.70 1097.54 33.28 o 8 6 0 280.53 304.84 23.54 o 10 6 0 589.74 594.87 30.99 o 1 7 0 4588.63 4521.84 62.28 o 3 7 0 312.76 334.12 17.03 o 5 7 0 205.57 240.36 28.15 o 7 7 0 209.32 217.42 30.78 o 9 7 0 214.79 267.66 35.35 o 11 7 0 39.80 43.76 41.52 o 0 8 0 1991.92 1888.37 51.92 o 2 8 0 143.41 142.57 15.71 o 4 8 0 55.02 58.44 12.42 o 6 8 0 9.99 -13.61 16.75 o 8 8 0 213.54 259.54 44.90 o 10 8 0 11.22 -13.85 23.64 o 1 9 0 3.90 11.34 10.79 o 3 9 0 192.20 204.87 19.63 o 5 9 0 133.46 179.23 33.53 o 7 9 0 430.74 460.39 38.75 o 9 9 0 79.41 47.99 31.56 o 0 10 0 19110.98 19142.40 301.57 o 2 10 0 1182.42 1157.53 37.58 o 4 10 0 5.24 -18.99 15.61 o 6 10 0 0.90 5.05 19.71 o 8 10 0 97.18 100.36 30.04 o 1 11 0 888.42 945.91 35.68 o 3 11 0 42.48 23.49 21.24 o 5 11 0 14.41 -13.91 20.46 o 7 11 0 97.00 68.36 28.01 o 0 12 0 3917.24 4058.38 139.64 o 2 12 0 22.31 8.71 16.33 o 4 12 0 0.08 -16.88 19.77 o 6 12 0 1.91 -12.00 24.54 o 1 13 0 2.26 -11.34 20.15 o 3 13 0 30.72 23.42 33.66 o 5 13 0 2.86 -14.97 24.75 o 0 14 0 7.40 16.13 32.12 o 2 14 0 104.29 79.68 39.84 o -13 1 1 28.68 46.19 27.01 o -11 1 1 51.89 44.24 17.08 o -9 1 1 320.59 317.50 18.49 o -7 1 1 1217.54 1137.49 20.92 o -5 1 1 300.51 304.36 11.66 o -3 1 1 2883.31 2837.56 63.94 o -1 1 1 2020.79 1780.70 54.08 o 1 1 1 79.14 98.19 11.66 o 3 1 1 6573.29 6490.58 77.42 o 5 1 1 1116.68 1067.40 16.97 o 7 1 1 227.21 230.22 13.08 o 9 1 1 6.43 -4.53 9.97 o 11 1 1 186.72 215.43 43.11 o -12 2 1 0.52 9.98 17.86 o -10 2 1 75.85 45.16 23.25 o -8 2 1 265.76 242.02 15.94 o -6 2 1 1293.50 1408.35 27.91 o -4 2 1 8026.28 8361.56 95.28 o -2 2 1 35532.62 33894.48 341.08 o 0 2 1 37.60 38.19 4.34 o 2 2 1 25013.63 25629.14 305.20 o 4 2 1 0.47 -3.76 3.84 o 6 2 1 182.72 170.29 13.23 o 8 2 1 0.59 -3.14 7.69 o 10 2 1 398.28 443.68 44.02 o 12 2 1 72.60 51.65 24.53 o -11 3 1 60.11 40.98 18.32 o -9 3 1 620.40 622.21 24.34 o -7 3 1 35.23 20.67 7.86 o -5 3 1 2404.39 2461.33 58.98 o -3 3 1 10480.22 10138.76 97.53 o -1 3 1 46033.88 43593.26 426.59 o 1 3 1 40736.57 40702.79 775.80 o 3 3 1 9273.09 9548.59 132.17 o 5 3 1 7294.28 7368.35 87.97 o 7 3 1 170.22 184.44 17.48 o 9 3 1 1202.23 1250.65 61.28 o 11 3 1 114.08 109.75 22.18 o -12 4 1 18.05 26.74 40.75 o -10 4 1 3.09 -21.56 15.86 o -8 4 1 230.65 218.19 18.55 o -6 4 1 463.63 447.43 25.08 o -4 4 1 475.42 492.72 10.62 o -2 4 1 696.35 703.78 20.63 o 0 4 1 7643.46 7577.37 84.40 o 2 4 1 562.06 446.22 14.64 o 4 4 1 913.60 825.07 16.94 o 6 4 1 755.24 768.57 25.69 o 8 4 1 125.63 93.15 24.27 o 10 4 1 527.85 599.67 31.79 o 12 4 1 0.09 -9.87 17.77 o -11 5 1 4.18 29.33 23.99 o -9 5 1 27.16 1.98 18.38 o -7 5 1 76.08 104.13 15.25 o -5 5 1 823.31 935.26 20.78 o -3 5 1 391.73 367.51 11.45 o -1 5 1 296.00 278.94 11.31 o 1 5 1 228.58 213.92 9.89 o 3 5 1 485.30 443.00 23.36 o 5 5 1 145.24 127.64 8.58 o 7 5 1 192.13 212.58 18.45 o 9 5 1 92.26 68.09 17.41 o 11 5 1 3.30 -13.99 16.14 o -10 6 1 0.00 -5.23 21.74 o -8 6 1 162.16 182.30 32.29 o -6 6 1 316.47 337.42 21.19 o -4 6 1 391.58 344.71 16.02 o -2 6 1 409.49 433.26 21.77 o 0 6 1 812.42 768.03 20.04 o 2 6 1 283.31 258.78 11.60 o 4 6 1 244.79 226.79 16.41 o 6 6 1 150.41 142.39 20.17 o 8 6 1 10.64 1.79 13.91 o 10 6 1 134.46 240.03 26.25 o -11 7 1 0.93 -40.96 33.66 o -9 7 1 24.41 12.31 29.81 o -7 7 1 19.79 1.35 18.36 o -5 7 1 2233.59 2310.29 67.93 o -3 7 1 116.28 107.05 16.80 o -1 7 1 4389.78 4452.67 61.67 o 1 7 1 3078.29 3106.05 47.58 o 3 7 1 61.61 51.94 10.69 o 5 7 1 0.42 -18.58 12.39 o 7 7 1 23.70 14.33 19.66 o 9 7 1 357.55 407.72 26.85 o 11 7 1 277.13 222.86 43.57 o -10 8 1 7.63 7.39 24.34 o -8 8 1 305.83 329.31 52.62 o -6 8 1 639.57 601.64 39.88 o -4 8 1 80.78 56.39 17.36 o -2 8 1 1732.10 1681.18 33.99 o 0 8 1 273.04 238.62 14.92 o 2 8 1 4.92 -5.71 9.13 o 4 8 1 218.73 208.69 18.84 o 6 8 1 320.66 362.21 35.71 o 8 8 1 296.52 259.49 58.87 o 10 8 1 91.12 150.38 32.05 o -9 9 1 1.98 -12.66 21.95 o -7 9 1 176.31 173.55 30.02 o -5 9 1 20.11 11.12 23.64 o -3 9 1 533.15 503.65 24.22 o -1 9 1 290.40 305.24 17.45 o 1 9 1 263.39 251.79 20.47 o 3 9 1 1139.16 1093.71 34.20 o 5 9 1 60.30 24.42 19.97 o 7 9 1 35.82 23.25 30.16 o 9 9 1 157.89 164.56 33.09 o -8 10 1 22.03 -4.12 21.56 o -6 10 1 209.36 204.30 33.08 o -4 10 1 6.31 -4.49 17.43 o -2 10 1 381.94 400.83 24.94 o 0 10 1 192.88 557.05 182.40 o 2 10 1 109.17 108.61 20.79 o 4 10 1 174.45 163.25 29.60 o 6 10 1 230.39 259.14 66.72 o 8 10 1 29.62 8.67 29.39 o -7 11 1 3.43 -10.17 22.52 o -5 11 1 3.27 -12.93 19.23 o -3 11 1 42.26 18.97 16.15 o -1 11 1 452.66 531.46 34.33 o 1 11 1 429.18 418.15 25.75 o 3 11 1 80.77 78.74 25.58 o 5 11 1 2.24 -20.76 18.35 o 7 11 1 0.00 -11.55 22.95 o -6 12 1 51.15 12.43 36.12 o -4 12 1 176.66 186.45 33.28 o -2 12 1 10.12 -5.46 24.34 o 0 12 1 710.78 775.97 42.23 o 2 12 1 72.39 59.90 25.06 o 4 12 1 116.15 116.07 57.24 o 6 12 1 13.49 -18.28 23.64 o -5 13 1 83.36 80.76 29.88 o -3 13 1 4.06 -12.20 29.17 o -1 13 1 389.66 378.64 40.07 o 1 13 1 1.62 -8.61 20.02 o 3 13 1 29.01 35.41 40.82 o 5 13 1 118.64 134.19 33.96 o -2 14 1 169.01 120.37 43.91 o 0 14 1 0.41 -8.85 21.21 o 2 14 1 13.17 -6.59 31.42 o -12 0 2 21.22 27.49 30.72 o -10 0 2 1.18 -16.85 15.84 o -8 0 2 1327.35 1391.87 46.59 o -6 0 2 53.49 60.44 12.34 o -4 0 2 21458.90 22513.66 462.52 o -2 0 2 1712.13 1438.45 40.46 o 2 0 2 5328.57 4903.96 182.46 o 4 0 2 3141.01 2896.80 45.19 o 6 0 2 3423.17 3533.81 57.72 o 8 0 2 2377.32 2270.53 63.79 o 10 0 2 663.09 726.17 57.29 o 12 0 2 135.09 196.12 47.28 o -13 1 2 1.99 -2.04 22.27 o -11 1 2 121.18 136.84 21.99 o -9 1 2 15.77 -2.00 9.94 o -7 1 2 172.49 155.44 12.90 o -5 1 2 1714.84 1837.27 30.98 o -3 1 2 50.50 44.87 11.07 o -1 1 2 4875.34 4535.00 69.01 o 1 1 2 9903.50 10367.68 277.57 o 3 1 2 10638.50 10670.67 146.07 o 5 1 2 3918.81 3945.48 42.84 o 7 1 2 296.51 299.92 13.17 o 9 1 2 287.47 294.83 22.74 o 11 1 2 27.95 24.61 20.53 o -12 2 2 304.92 402.44 31.43 o -10 2 2 38.45 2.77 13.94 o -8 2 2 22.10 11.35 9.29 o -6 2 2 77.13 57.57 8.63 o -4 2 2 918.79 861.71 17.99 o -2 2 2 23126.16 22235.85 240.78 o 0 2 2 24607.81 23423.83 349.41 o 2 2 2 19139.88 18984.72 229.61 o 4 2 2 4607.41 4424.71 55.78 o 6 2 2 471.34 422.03 13.73 o 8 2 2 769.20 704.74 23.40 o 10 2 2 18.45 14.16 15.61 o 12 2 2 76.76 108.19 27.76 o -11 3 2 4.54 16.10 16.16 o -9 3 2 39.79 31.76 14.01 o -7 3 2 9.56 -5.60 6.22 o -5 3 2 1841.68 1964.47 47.00 o -3 3 2 727.46 756.09 24.94 o -1 3 2 478.17 460.24 11.09 o 1 3 2 13.64 9.35 4.81 o 3 3 2 3325.51 3387.88 53.96 o 5 3 2 640.56 605.83 15.50 o 7 3 2 238.42 258.04 18.88 o 9 3 2 0.35 -3.17 12.73 o 11 3 2 769.06 786.28 37.79 o -12 4 2 196.43 169.73 34.36 o -10 4 2 428.18 419.00 32.67 o -8 4 2 146.29 119.21 15.79 o -6 4 2 22.70 16.06 7.63 o -4 4 2 5090.89 5036.32 54.61 o -2 4 2 2840.89 2759.16 37.08 o 0 4 2 5101.92 5303.19 62.47 o 2 4 2 7796.55 7979.76 103.82 o 4 4 2 933.39 1017.06 18.97 o 6 4 2 128.49 152.14 15.35 o 8 4 2 2.05 -2.64 16.06 o 10 4 2 3580.80 3647.97 173.54 o 12 4 2 1.45 -13.63 17.91 o -11 5 2 100.47 70.05 26.50 o -9 5 2 159.94 180.78 28.36 o -7 5 2 95.19 85.93 14.42 o -5 5 2 15667.83 17127.48 164.07 o -3 5 2 19.16 5.04 4.90 o -1 5 2 150.94 163.50 9.81 o 1 5 2 4.73 -1.94 4.62 o 3 5 2 35147.33 37680.62 679.47 o 5 5 2 811.87 758.31 25.44 o 7 5 2 11.58 4.37 11.06 o 9 5 2 31.07 21.73 13.70 o 11 5 2 151.41 201.75 26.98 o -10 6 2 68.49 31.54 28.13 o -8 6 2 539.49 518.15 26.06 o -6 6 2 3446.87 3537.53 66.81 o -4 6 2 0.50 -8.23 5.49 o -2 6 2 2489.63 2619.17 40.26 o 0 6 2 1414.45 1437.79 29.28 o 2 6 2 5504.77 6044.30 73.75 o 4 6 2 3541.01 3625.98 92.21 o 6 6 2 485.92 446.42 22.42 o 8 6 2 321.34 289.25 22.87 o 10 6 2 1896.45 1899.63 95.80 o -11 7 2 2.70 -26.33 21.67 o -9 7 2 0.11 -17.97 31.91 o -7 7 2 8.58 -2.27 16.55 o -5 7 2 2627.87 2694.98 62.77 o -3 7 2 16.11 11.45 7.83 o -1 7 2 94.12 95.53 11.50 o 1 7 2 54.99 49.07 9.35 o 3 7 2 2342.82 2396.84 48.03 o 5 7 2 155.13 105.84 22.19 o 7 7 2 428.19 400.05 35.36 o 9 7 2 23.71 13.65 15.87 o 11 7 2 272.47 343.83 57.95 o -10 8 2 35.59 36.68 26.41 o -8 8 2 0.50 -16.29 20.06 o -6 8 2 0.38 3.33 18.16 o -4 8 2 13.75 -3.55 9.70 o -2 8 2 1001.45 930.36 24.66 o 0 8 2 128.99 115.51 14.28 o 2 8 2 0.04 -6.61 8.42 o 4 8 2 19.30 9.21 15.24 o 6 8 2 72.44 56.48 20.36 o 8 8 2 593.10 644.41 50.68 o 10 8 2 264.55 294.41 38.73 o -9 9 2 49.86 14.08 25.28 o -7 9 2 1.05 -12.83 19.98 o -5 9 2 130.39 178.37 28.82 o -3 9 2 644.87 583.44 25.75 o -1 9 2 97.22 102.11 13.49 o 1 9 2 14.29 25.37 11.79 o 3 9 2 42.69 37.97 12.85 o 5 9 2 114.72 85.49 24.09 o 7 9 2 130.89 115.98 27.34 o 9 9 2 2.26 -25.85 20.52 o -8 10 2 237.57 289.91 40.12 o -6 10 2 35.31 31.20 22.55 o -4 10 2 886.73 890.19 45.61 o -2 10 2 718.98 714.31 30.53 o 0 10 2 2711.43 2777.35 59.68 o 2 10 2 87.09 80.90 16.93 o 4 10 2 18.25 1.69 18.54 o 6 10 2 202.12 133.49 28.57 o 8 10 2 169.04 147.54 32.74 o -7 11 2 61.53 72.55 28.12 o -5 11 2 130.93 108.90 34.58 o -3 11 2 486.02 499.10 27.15 o -1 11 2 57.20 98.29 22.77 o 1 11 2 53.30 28.86 14.92 o 3 11 2 90.44 103.46 47.77 o 5 11 2 414.67 491.34 45.56 o 7 11 2 0.05 -28.21 22.44 o -6 12 2 28.56 2.74 24.66 o -4 12 2 62.67 84.32 33.67 o -2 12 2 114.20 89.66 28.27 o 0 12 2 250.19 204.98 29.50 o 2 12 2 83.77 102.61 25.21 o 4 12 2 18.25 -17.80 20.48 o 6 12 2 29.26 12.79 25.45 o -5 13 2 13.80 8.95 25.82 o -3 13 2 49.43 1.82 31.14 o -1 13 2 14.40 33.59 22.21 o 1 13 2 78.10 67.10 23.70 o 3 13 2 5.79 -29.23 19.49 o 5 13 2 4.80 -34.27 22.85 o -2 14 2 40.46 2.10 34.65 o 0 14 2 20.52 12.66 22.23 o 2 14 2 191.26 333.48 55.28 o -13 1 3 34.78 24.66 25.14 o -11 1 3 78.93 88.59 19.00 o -9 1 3 0.36 -13.46 8.97 o -7 1 3 403.41 349.41 15.29 o -5 1 3 1616.17 1604.65 35.52 o -3 1 3 18611.52 18173.65 389.80 o -1 1 3 1301.06 1203.05 20.41 o 1 1 3 2281.84 2062.33 26.48 o 3 1 3 1928.39 1821.48 24.51 o 5 1 3 2453.99 2518.61 35.25 o 7 1 3 262.00 247.93 12.27 o 9 1 3 749.50 758.93 32.26 o 11 1 3 7.09 -7.45 18.92 o -12 2 3 798.95 838.95 43.29 o -10 2 3 27.29 10.14 14.69 o -8 2 3 341.99 339.47 16.07 o -6 2 3 1070.33 1151.36 25.25 o -4 2 3 530.02 490.88 19.88 o -2 2 3 792.43 893.24 52.01 o 0 2 3 45756.89 42467.31 1557.65 o 2 2 3 394.58 405.74 36.46 o 4 2 3 4565.08 4555.77 57.44 o 6 2 3 20.04 9.72 5.99 o 8 2 3 480.38 486.84 24.67 o 10 2 3 956.25 968.87 44.04 o 12 2 3 97.21 117.08 28.59 o -11 3 3 343.39 389.63 42.49 o -9 3 3 31.82 16.29 12.79 o -7 3 3 16.86 13.27 8.17 o -5 3 3 4250.84 4407.59 57.09 o -3 3 3 2638.20 2651.46 31.30 o -1 3 3 8775.54 8720.00 93.13 o 1 3 3 5324.72 5347.22 107.82 o 3 3 3 3515.21 3381.03 54.21 o 5 3 3 967.70 971.43 20.26 o 7 3 3 1.88 -10.59 7.06 o 9 3 3 558.05 553.22 28.88 o 11 3 3 371.09 438.09 31.70 o -12 4 3 274.67 292.84 40.33 o -10 4 3 256.13 293.58 24.57 o -8 4 3 151.97 142.75 23.30 o -6 4 3 439.39 427.44 15.32 o -4 4 3 625.22 595.20 35.01 o -2 4 3 1579.72 1596.11 25.57 o 0 4 3 3918.04 3883.59 48.58 o 2 4 3 4565.78 4706.04 67.30 o 4 4 3 2280.51 2185.47 43.04 o 6 4 3 2140.56 2086.39 45.83 o 8 4 3 1180.04 1163.70 32.02 o 10 4 3 518.37 598.14 31.54 o 12 4 3 10.84 -15.17 17.43 o -11 5 3 0.99 1.54 35.49 o -9 5 3 41.96 27.32 14.12 o -7 5 3 204.07 198.51 17.14 o -5 5 3 156.87 301.14 29.36 o -3 5 3 132.96 134.32 8.45 o -1 5 3 78.14 95.91 9.01 o 1 5 3 96.15 92.01 9.19 o 3 5 3 1093.64 1155.05 40.23 o 5 5 3 437.11 381.79 18.60 o 7 5 3 658.11 623.57 26.14 o 9 5 3 10.65 5.93 17.11 o 11 5 3 31.59 24.68 18.74 o -10 6 3 46.79 46.40 24.99 o -8 6 3 100.20 81.72 23.81 o -6 6 3 25.32 59.81 15.53 o -4 6 3 3.36 0.57 6.58 o -2 6 3 1.80 -0.40 5.47 o 0 6 3 454.86 466.49 17.05 o 2 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