#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225349.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_2225349_Fobs loop_ _publ_author_name 'Xia, Dao-Cheng' 'Yao, Ji-Huan' _publ_section_title ; 2-Phenylimidazole dihydrogen phosphate phosphoric acid ; _journal_coeditor_code PV2259 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o609 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.767 _cell_angle_gamma 90.000 _cell_length_a 17.1875 _cell_length_b 4.7220 _cell_length_c 17.7585 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file pv2259Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' xia in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 207.28 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 9078.89 8412.14 45.07 o 3 0 0 1903.41 2033.96 34.94 o 4 0 0 939.56 890.12 38.27 o 5 0 0 2177.40 2030.62 44.01 o 6 0 0 90.26 34.09 23.92 o 7 0 0 154.29 126.14 27.12 o 8 0 0 43.81 23.85 25.97 o 9 0 0 0.45 11.20 31.54 o 10 0 0 77.89 148.76 41.32 o 11 0 0 176.00 173.01 32.82 o 12 0 0 871.18 883.87 36.97 o 13 0 0 464.79 533.38 40.50 o 14 0 0 44.72 134.86 58.04 o 15 0 0 524.48 482.69 55.63 o 16 0 0 1303.75 1408.32 78.81 o 17 0 0 180.75 193.90 60.17 o 18 0 0 132.82 121.68 58.40 o 19 0 0 613.38 647.96 74.55 o 20 0 0 197.99 289.93 61.94 o 21 0 0 3.12 2.91 45.43 o 1 1 0 2111.74 1959.02 25.36 o 2 1 0 5.35 5.24 20.04 o 3 1 0 3279.20 3392.66 118.99 o 4 1 0 490.01 529.61 20.13 o 5 1 0 28.68 32.39 9.68 o 6 1 0 2978.21 2888.86 56.74 o 7 1 0 68.61 50.37 22.35 o 8 1 0 3811.87 4126.84 50.73 o 9 1 0 159.57 181.41 40.79 o 10 1 0 207.40 230.61 24.43 o 11 1 0 89.90 108.71 25.98 o 12 1 0 291.14 243.10 35.05 o 13 1 0 77.99 84.79 31.96 o 14 1 0 170.79 142.24 56.55 o 15 1 0 8.27 -3.19 62.51 o 16 1 0 82.29 65.91 57.55 o 17 1 0 34.58 38.05 30.42 o 18 1 0 3.35 30.45 30.92 o 19 1 0 27.79 24.22 28.33 o 20 1 0 136.16 86.18 70.59 o 0 2 0 1301.92 1206.48 37.99 o 1 2 0 52.26 52.23 19.99 o 2 2 0 2768.47 2927.48 56.34 o 3 2 0 4301.47 4500.05 48.46 o 4 2 0 216.27 222.13 9.51 o 5 2 0 2714.52 2551.52 69.38 o 6 2 0 5549.18 5546.01 42.84 o 7 2 0 14.62 36.03 20.15 o 8 2 0 98.95 126.72 21.74 o 9 2 0 770.59 749.98 28.07 o 10 2 0 77.99 76.07 25.28 o 11 2 0 273.76 221.76 43.41 o 12 2 0 0.49 -3.38 8.89 o 13 2 0 363.51 338.43 14.61 o 14 2 0 1831.37 1743.81 36.80 o 15 2 0 203.13 163.18 16.37 o 16 2 0 107.72 102.06 30.19 o 17 2 0 64.85 61.23 62.22 o 18 2 0 2.45 -25.37 54.92 o 19 2 0 58.98 61.37 71.08 o 1 3 0 681.01 698.21 26.72 o 2 3 0 582.72 619.22 25.78 o 3 3 0 681.28 588.22 45.14 o 4 3 0 166.46 167.56 17.15 o 5 3 0 12.37 4.01 10.23 o 6 3 0 262.36 234.45 33.67 o 7 3 0 16.09 22.62 18.76 o 8 3 0 1553.75 1597.26 31.50 o 9 3 0 782.86 820.58 32.35 o 10 3 0 5.35 7.95 26.05 o 11 3 0 3.66 5.69 26.04 o 12 3 0 21.73 21.81 26.84 o 13 3 0 0.01 4.05 27.40 o 14 3 0 102.86 70.73 67.04 o 15 3 0 0.61 -0.78 65.91 o 16 3 0 113.32 96.67 57.97 o 17 3 0 293.22 260.09 69.38 o 18 3 0 3.25 -25.44 71.37 o 0 4 0 890.54 878.57 42.31 o 1 4 0 128.70 129.13 24.37 o 2 4 0 13.00 4.58 23.42 o 3 4 0 590.70 611.73 27.34 o 4 4 0 10.15 14.48 15.46 o 5 4 0 203.16 203.00 11.25 o 6 4 0 24.49 13.04 45.57 o 7 4 0 34.44 33.95 18.89 o 8 4 0 48.39 24.59 47.06 o 9 4 0 29.09 22.39 53.93 o 10 4 0 18.77 36.00 57.97 o 11 4 0 0.23 0.92 54.85 o 12 4 0 27.99 8.93 53.51 o 13 4 0 2.71 14.53 64.42 o 14 4 0 65.44 68.81 63.07 o 15 4 0 15.20 16.16 60.74 o 1 5 0 169.21 200.41 23.82 o 2 5 0 141.19 153.29 38.69 o 3 5 0 721.15 807.91 49.89 o 4 5 0 40.93 44.29 41.25 o 5 5 0 25.17 30.76 40.54 o 6 5 0 318.06 315.94 49.33 o 7 5 0 60.43 50.81 48.12 o 8 5 0 250.07 276.18 53.93 o 9 5 0 173.33 212.47 55.14 o 10 5 0 8.75 31.18 54.29 o 11 5 0 46.30 43.87 55.28 o -21 1 1 107.58 141.88 69.38 o -20 1 1 20.48 33.80 66.55 o -19 1 1 88.40 110.89 32.46 o -18 1 1 483.59 498.04 36.16 o -17 1 1 101.92 91.12 30.15 o -16 1 1 1193.87 1216.83 73.63 o -15 1 1 146.41 234.08 68.03 o -14 1 1 5.15 28.77 47.27 o -13 1 1 2018.06 1966.92 44.70 o -12 1 1 594.40 557.82 25.12 o -11 1 1 338.14 337.31 21.49 o -10 1 1 209.96 205.09 19.94 o -9 1 1 435.29 511.95 21.27 o -8 1 1 1076.15 1048.99 21.95 o -7 1 1 279.82 330.08 15.94 o -6 1 1 371.22 435.80 15.29 o -5 1 1 1103.30 1274.77 16.88 o -4 1 1 4602.55 4612.69 57.48 o -3 1 1 6399.22 6145.30 58.05 o -2 1 1 1022.76 961.29 16.89 o -1 1 1 3666.35 3467.50 26.51 o 0 1 1 17.36 16.04 10.36 o 1 1 1 16012.60 13934.79 81.85 o 2 1 1 5921.29 5217.56 78.91 o 3 1 1 12959.50 12464.93 63.84 o 4 1 1 7496.87 7311.91 78.55 o 5 1 1 65.39 42.44 15.20 o 6 1 1 91.99 88.65 17.58 o 7 1 1 3320.29 3449.62 44.14 o 8 1 1 229.44 269.86 21.00 o 9 1 1 799.40 870.88 26.19 o 10 1 1 30.50 35.28 24.30 o 11 1 1 3.89 4.04 22.60 o 12 1 1 3911.58 4065.06 85.92 o 13 1 1 716.52 741.49 33.00 o 14 1 1 123.89 140.28 38.15 o 15 1 1 631.28 592.25 44.31 o 16 1 1 8.13 28.91 64.07 o 17 1 1 158.75 169.31 65.55 o 18 1 1 358.92 389.35 34.58 o 19 1 1 0.99 20.18 30.61 o 20 1 1 10.52 32.39 69.52 o -20 2 1 7.91 -18.43 71.72 o -19 2 1 7.06 -0.50 62.93 o -18 2 1 12.10 22.32 65.06 o -17 2 1 45.56 62.58 63.36 o -16 2 1 73.11 70.57 19.60 o -15 2 1 20.48 15.25 15.79 o -14 2 1 142.28 128.33 15.37 o -13 2 1 53.73 69.34 13.34 o -12 2 1 23.76 22.13 11.44 o -11 2 1 151.92 144.73 10.46 o -10 2 1 1025.93 1038.82 32.53 o -9 2 1 639.63 739.09 29.78 o -8 2 1 56.81 54.39 21.53 o -7 2 1 1032.19 1123.10 27.94 o -6 2 1 0.30 14.59 28.56 o -5 2 1 4116.89 3978.12 102.53 o -4 2 1 452.15 491.76 15.35 o -3 2 1 158.76 165.40 15.16 o -2 2 1 1139.90 1106.85 26.40 o -1 2 1 99.50 148.68 28.56 o 0 2 1 17.45 39.81 19.09 o 1 2 1 2.23 0.01 16.51 o 2 2 1 15.23 20.84 37.77 o 3 2 1 346.29 376.71 28.96 o 4 2 1 1268.03 1257.64 21.09 o 5 2 1 13.00 11.66 14.93 o 6 2 1 1413.89 1472.86 26.59 o 7 2 1 3259.21 3413.23 37.81 o 8 2 1 0.05 1.16 20.02 o 9 2 1 392.36 412.55 24.62 o 10 2 1 2047.04 2057.71 43.54 o 11 2 1 5.54 18.53 28.07 o 12 2 1 330.98 311.34 9.32 o 13 2 1 216.52 201.34 10.42 o 14 2 1 37.14 40.52 8.96 o 15 2 1 0.14 6.47 13.11 o 16 2 1 0.22 6.95 52.87 o 17 2 1 11.18 20.41 56.20 o 18 2 1 60.65 69.74 66.12 o 19 2 1 8.41 12.12 71.58 o -18 3 1 78.73 122.11 70.37 o -17 3 1 40.44 28.28 59.18 o -16 3 1 90.74 126.43 69.38 o -15 3 1 87.78 65.41 53.22 o -14 3 1 11.69 14.46 64.14 o -13 3 1 213.01 196.15 31.87 o -12 3 1 133.12 88.65 28.30 o -11 3 1 663.34 691.99 35.47 o -10 3 1 1288.69 1227.03 39.15 o -9 3 1 56.78 38.17 25.98 o -8 3 1 70.29 111.42 23.05 o -7 3 1 399.25 433.69 37.11 o -6 3 1 228.81 194.63 9.72 o -5 3 1 5.81 5.47 13.33 o -4 3 1 968.31 982.79 22.10 o -3 3 1 0.01 -5.39 34.66 o -2 3 1 1476.65 1385.61 49.86 o -1 3 1 170.36 157.17 22.16 o 0 3 1 457.28 464.18 23.89 o 1 3 1 65.93 90.95 20.60 o 2 3 1 140.89 110.64 18.66 o 3 3 1 619.83 654.12 22.14 o 4 3 1 384.14 405.00 18.01 o 5 3 1 312.54 297.44 18.47 o 6 3 1 204.12 193.48 16.76 o 7 3 1 1835.16 1852.95 30.04 o 8 3 1 40.88 37.75 21.42 o 9 3 1 220.70 233.92 25.34 o 10 3 1 76.67 75.63 24.22 o 11 3 1 63.44 73.89 26.01 o 12 3 1 190.55 200.42 27.14 o 13 3 1 0.79 -14.10 52.23 o 14 3 1 6.21 -6.09 52.87 o 15 3 1 3.84 12.47 59.74 o 16 3 1 1.42 -10.70 66.33 o 17 3 1 5.29 53.58 72.00 o 18 3 1 13.33 15.24 71.22 o -15 4 1 80.02 121.47 66.83 o -14 4 1 20.52 27.07 56.84 o -13 4 1 3.62 -17.08 61.51 o -12 4 1 1.06 -2.69 53.65 o -11 4 1 169.78 243.51 61.73 o -10 4 1 198.10 247.48 55.70 o -9 4 1 3.16 1.42 52.66 o -8 4 1 158.26 178.96 24.01 o -7 4 1 382.08 400.70 53.08 o -6 4 1 4.09 1.98 9.89 o -5 4 1 270.64 290.44 20.03 o -4 4 1 748.67 752.44 22.60 o -3 4 1 187.76 197.97 25.51 o -2 4 1 17.32 9.48 22.67 o -1 4 1 150.26 152.62 23.77 o 0 4 1 990.63 1004.40 63.04 o 1 4 1 1260.25 1318.64 32.52 o 2 4 1 482.75 466.74 31.54 o 3 4 1 435.00 427.46 22.39 o 4 4 1 2854.35 2797.36 28.10 o 5 4 1 50.11 51.06 6.95 o 6 4 1 517.97 514.32 21.13 o 7 4 1 0.48 3.24 9.29 o 8 4 1 39.04 26.15 53.29 o 9 4 1 52.07 57.05 56.41 o 10 4 1 172.21 210.06 60.88 o 11 4 1 57.29 41.03 58.61 o 12 4 1 194.89 240.18 59.18 o 13 4 1 0.13 7.94 54.57 o 14 4 1 7.68 12.26 64.85 o 15 4 1 119.24 127.21 72.64 o -11 5 1 66.42 63.07 53.36 o -10 5 1 49.01 46.63 50.67 o -9 5 1 26.74 34.73 49.75 o -8 5 1 22.95 -7.09 47.84 o -7 5 1 3.99 15.73 44.29 o -6 5 1 4.42 -16.16 43.51 o -5 5 1 19.88 17.93 42.73 o -4 5 1 16.34 9.35 38.91 o -3 5 1 20.38 21.33 35.93 o -2 5 1 41.98 57.86 23.34 o -1 5 1 37.97 32.42 22.43 o 0 5 1 8.10 1.14 21.70 o 1 5 1 38.43 40.54 37.77 o 2 5 1 9.39 9.78 37.84 o 3 5 1 0.03 10.49 39.69 o 4 5 1 0.14 6.66 40.96 o 5 5 1 0.04 -8.08 43.30 o 6 5 1 2.66 1.91 44.79 o 7 5 1 1.60 -20.98 46.77 o 8 5 1 0.00 -6.52 49.47 o 9 5 1 24.01 29.62 51.95 o 10 5 1 23.51 27.99 57.26 o 11 5 1 0.37 -26.72 58.89 o -21 0 2 40.25 25.44 45.71 o -20 0 2 243.22 250.59 51.59 o -19 0 2 0.24 27.71 44.08 o -18 0 2 148.65 172.14 47.06 o -17 0 2 0.06 -8.72 44.29 o -16 0 2 11.53 42.03 57.05 o -15 0 2 1375.12 1458.64 78.81 o -14 0 2 2097.65 2145.72 85.19 o -13 0 2 15.37 21.49 33.50 o -12 0 2 242.07 303.63 32.10 o -11 0 2 182.45 214.27 33.45 o -10 0 2 528.78 515.65 47.27 o -9 0 2 51.65 40.54 35.51 o -8 0 2 344.98 462.92 43.37 o -7 0 2 41.08 38.48 36.92 o -6 0 2 267.21 269.23 28.99 o -5 0 2 50.12 97.16 35.01 o -4 0 2 42966.93 35516.26 361.28 o -3 0 2 7242.94 7184.29 75.30 o -2 0 2 1757.14 1935.02 28.77 o -1 0 2 4494.86 4897.01 35.65 o 0 0 2 1772.00 1986.40 21.69 o 1 0 2 1.22 5.95 10.40 o 2 0 2 8155.89 7801.53 54.99 o 3 0 2 1761.59 1924.40 28.71 o 4 0 2 11412.79 11709.42 289.47 o 5 0 2 8385.40 8426.47 57.15 o 6 0 2 2762.70 2857.23 51.42 o 7 0 2 1163.21 1336.23 34.15 o 8 0 2 1829.54 1921.76 41.26 o 9 0 2 555.27 553.28 45.78 o 10 0 2 2671.80 2530.47 68.39 o 11 0 2 1391.77 1287.82 43.06 o 12 0 2 1608.73 1588.62 48.66 o 13 0 2 594.77 655.12 64.70 o 14 0 2 65.78 107.72 58.89 o 15 0 2 3211.71 3052.63 93.05 o 16 0 2 1197.86 1253.47 70.73 o 17 0 2 349.75 336.91 62.44 o 18 0 2 6.97 37.56 60.52 o 19 0 2 22.92 44.93 59.39 o 20 0 2 7.24 17.50 54.92 o -21 1 2 19.47 16.73 71.93 o -20 1 2 0.00 -14.60 54.14 o -19 1 2 8.48 8.85 31.18 o -18 1 2 10.39 43.76 30.04 o -17 1 2 175.83 144.97 29.52 o -16 1 2 133.06 159.71 44.97 o -15 1 2 668.90 713.09 73.42 o -14 1 2 123.38 108.57 61.80 o -13 1 2 0.18 2.08 22.40 o -12 1 2 91.72 99.31 18.74 o -11 1 2 95.27 81.52 17.85 o -10 1 2 33.86 33.23 17.22 o -9 1 2 4.93 5.87 14.31 o -8 1 2 274.58 245.19 18.81 o -7 1 2 183.12 246.56 16.13 o -6 1 2 175.84 148.05 14.94 o -5 1 2 365.26 313.70 14.25 o -4 1 2 79.60 76.23 11.50 o -3 1 2 4203.79 4397.78 27.61 o -2 1 2 522.03 477.21 13.78 o -1 1 2 3417.67 3269.55 27.85 o 0 1 2 872.86 980.91 29.84 o 1 1 2 518.57 493.11 20.55 o 2 1 2 2175.08 2402.33 44.23 o 3 1 2 1539.33 1603.99 25.18 o 4 1 2 3031.09 2971.98 32.28 o 5 1 2 39.58 36.03 10.65 o 6 1 2 38.86 32.63 17.03 o 7 1 2 5847.43 5985.39 43.21 o 8 1 2 1776.77 1791.19 29.97 o 9 1 2 4.18 7.53 17.63 o 10 1 2 594.95 629.84 29.77 o 11 1 2 50.85 57.07 25.67 o 12 1 2 1.46 -3.09 26.74 o 13 1 2 80.14 67.21 28.08 o 14 1 2 305.32 329.49 39.02 o 15 1 2 9.83 23.78 34.21 o 16 1 2 136.33 128.37 37.51 o 17 1 2 17.12 54.51 37.67 o 18 1 2 16.40 18.85 55.70 o 19 1 2 72.26 46.28 64.14 o 20 1 2 0.06 57.76 69.45 o -20 2 2 149.55 181.07 74.77 o -19 2 2 10.32 31.11 59.46 o -18 2 2 76.49 148.97 68.11 o -17 2 2 8.85 1.42 63.07 o -16 2 2 115.70 112.71 19.21 o -15 2 2 187.54 208.75 20.31 o -14 2 2 252.86 280.21 19.90 o -13 2 2 388.87 400.21 24.42 o -12 2 2 676.08 611.51 22.52 o -11 2 2 18.21 7.68 10.61 o -10 2 2 1854.02 1743.66 22.25 o -9 2 2 4348.55 4192.58 89.26 o -8 2 2 0.37 3.79 10.15 o -7 2 2 1443.91 1542.86 58.61 o -6 2 2 3163.55 3029.57 40.65 o -5 2 2 119.04 133.49 13.19 o -4 2 2 1989.76 1931.20 23.93 o -3 2 2 454.73 527.53 18.11 o -2 2 2 128.24 165.04 20.13 o -1 2 2 1647.87 1646.39 38.13 o 0 2 2 131.07 132.67 19.35 o 1 2 2 659.51 606.12 26.68 o 2 2 2 2116.82 2096.66 83.09 o 3 2 2 61.27 55.10 13.09 o 4 2 2 813.16 877.61 23.68 o 5 2 2 50.66 73.51 13.22 o 6 2 2 5.00 -7.31 15.51 o 7 2 2 1027.46 945.27 25.33 o 8 2 2 448.85 483.49 24.04 o 9 2 2 225.50 208.14 22.14 o 10 2 2 4008.53 3951.44 55.50 o 11 2 2 1635.78 1550.12 43.06 o 12 2 2 0.04 3.17 5.60 o 13 2 2 46.03 31.61 7.37 o 14 2 2 144.79 132.22 9.50 o 15 2 2 107.18 109.95 14.75 o 16 2 2 466.61 536.48 74.13 o 17 2 2 1.21 -17.43 66.12 o 18 2 2 58.77 47.77 70.16 o 19 2 2 75.71 58.18 73.70 o -18 3 2 0.94 24.17 56.13 o -17 3 2 71.24 135.22 69.95 o -16 3 2 0.00 18.50 60.45 o -15 3 2 28.81 57.33 59.18 o -14 3 2 42.43 49.25 62.37 o -13 3 2 255.65 250.02 31.41 o -12 3 2 935.66 870.85 46.60 o -11 3 2 21.61 9.25 27.49 o -10 3 2 2.11 8.46 27.57 o -9 3 2 248.90 256.23 30.13 o -8 3 2 87.28 65.30 31.63 o -7 3 2 1300.39 1110.42 87.97 o -6 3 2 461.50 435.14 19.38 o -5 3 2 24.58 18.33 14.93 o -4 3 2 71.31 74.10 16.86 o -3 3 2 250.41 253.71 18.14 o -2 3 2 129.32 135.64 28.77 o -1 3 2 0.94 2.43 20.34 o 0 3 2 7.67 8.35 19.21 o 1 3 2 332.50 328.31 20.16 o 2 3 2 1661.70 1584.62 23.56 o 3 3 2 171.45 181.01 13.16 o 4 3 2 775.99 699.55 38.05 o 5 3 2 21.77 20.00 8.98 o 6 3 2 61.39 62.14 12.14 o 7 3 2 279.13 281.16 15.96 o 8 3 2 867.12 920.62 25.97 o 9 3 2 0.23 4.65 20.21 o 10 3 2 863.23 839.29 31.11 o 11 3 2 2.26 -6.49 23.04 o 12 3 2 8.92 10.34 24.82 o 13 3 2 927.47 946.68 81.57 o 14 3 2 81.26 70.52 70.66 o 15 3 2 16.10 26.22 68.32 o 16 3 2 112.12 116.44 74.34 o 17 3 2 9.48 -4.96 72.00 o -15 4 2 197.11 218.92 59.03 o -14 4 2 106.76 125.08 61.37 o -13 4 2 4.15 33.73 59.74 o -12 4 2 26.85 27.00 51.73 o -11 4 2 32.93 -1.28 53.72 o -10 4 2 51.73 84.33 56.41 o -9 4 2 95.11 97.52 50.18 o -8 4 2 142.42 132.53 49.40 o -7 4 2 193.61 178.23 28.06 o -6 4 2 12.52 24.79 13.65 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