#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203628.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_2203628_Fobs loop_ _publ_author_name 'Haghiri, Alireza' 'Lerner, Hans-Wolfram' 'Wagner, Matthias' 'Bolte, Michael' _publ_section_title ; 3-Phenylpyrazolium nitrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o876 _journal_page_last o877 _journal_volume 60 _journal_year 2004 _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 95.211 _cell_angle_gamma 90.000 _cell_length_a 16.8447 _cell_length_b 13.3924 _cell_length_c 8.3779 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7739 _[local]_cod_data_source_file lh6205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa213 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.86 _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 4 0 0 9731.55 8731.82 273.98 o 6 0 0 713.12 573.60 46.87 o 8 0 0 939.68 1017.24 34.46 o 10 0 0 1.83 22.51 34.26 o 12 0 0 1440.10 1567.69 30.35 o 14 0 0 2016.66 1967.03 93.67 o 16 0 0 510.28 538.94 25.99 o 18 0 0 2.30 5.50 29.57 o 20 0 0 17.41 7.80 30.38 o 3 1 0 1426.80 1156.27 44.21 o 5 1 0 9.69 23.70 32.62 o 7 1 0 502.25 519.64 27.14 o 9 1 0 192.50 212.01 21.33 o 11 1 0 964.12 909.05 25.65 o 13 1 0 1908.19 1896.99 34.31 o 15 1 0 3049.77 3048.10 87.00 o 17 1 0 1338.48 1311.01 50.46 o 19 1 0 3.37 -0.93 21.25 o 21 1 0 13.58 15.34 20.04 o 2 2 0 8678.35 7945.05 319.81 o 4 2 0 300.96 243.33 35.72 o 6 2 0 1900.89 2024.82 37.40 o 8 2 0 479.39 541.25 22.97 o 10 2 0 167.44 178.13 19.42 o 12 2 0 1296.96 1225.69 31.10 o 14 2 0 114.45 102.45 22.85 o 16 2 0 1742.25 1724.65 33.94 o 18 2 0 34.12 18.88 19.80 o 20 2 0 613.80 621.74 19.54 o 1 3 0 17849.23 15819.38 1254.22 o 3 3 0 441.56 614.15 36.60 o 5 3 0 4865.06 4414.26 139.52 o 7 3 0 4253.19 4127.07 84.02 o 9 3 0 4447.76 4944.75 114.49 o 11 3 0 87.28 82.54 21.82 o 13 3 0 913.66 987.48 21.22 o 15 3 0 2.44 26.86 20.17 o 17 3 0 814.62 783.14 26.43 o 19 3 0 0.31 3.94 24.23 o 21 3 0 2.22 2.92 19.52 o 0 4 0 2669.50 2187.47 104.96 o 2 4 0 217.48 253.36 43.62 o 4 4 0 1463.39 1497.83 62.59 o 6 4 0 49.17 40.46 30.89 o 8 4 0 2320.85 2487.96 61.20 o 10 4 0 183.54 242.62 23.77 o 12 4 0 63.62 51.46 21.28 o 14 4 0 170.04 140.97 22.69 o 16 4 0 207.49 205.16 22.18 o 18 4 0 220.52 243.37 24.30 o 20 4 0 21.66 10.34 22.68 o 1 5 0 742.13 698.82 70.82 o 3 5 0 9414.04 8985.31 429.92 o 5 5 0 331.52 319.10 31.63 o 7 5 0 3373.57 3665.14 62.37 o 9 5 0 554.39 633.54 22.18 o 11 5 0 253.85 271.07 21.80 o 13 5 0 4.85 10.69 21.53 o 15 5 0 632.00 638.45 21.03 o 17 5 0 1575.62 1463.58 23.84 o 19 5 0 27.24 28.96 18.29 o 0 6 0 4322.40 4287.94 104.52 o 2 6 0 1456.64 1611.11 50.94 o 4 6 0 6836.19 6859.82 308.35 o 6 6 0 259.72 286.13 29.69 o 8 6 0 10.44 20.74 25.62 o 10 6 0 0.12 4.92 21.12 o 12 6 0 129.04 128.18 19.48 o 14 6 0 742.44 682.24 23.76 o 16 6 0 3301.63 3265.28 94.19 o 18 6 0 238.69 266.25 20.73 o 20 6 0 45.36 47.82 22.36 o 1 7 0 348.23 363.67 60.65 o 3 7 0 172.25 259.68 50.14 o 5 7 0 1780.39 1761.99 56.82 o 7 7 0 142.35 121.07 25.50 o 9 7 0 11.00 15.91 22.45 o 11 7 0 4.57 10.22 19.63 o 13 7 0 648.67 635.48 23.45 o 15 7 0 38.09 59.23 20.30 o 17 7 0 314.19 302.03 20.45 o 19 7 0 98.24 103.25 19.74 o 0 8 0 4164.86 4291.35 91.16 o 2 8 0 808.26 970.38 59.35 o 4 8 0 1296.42 1296.50 46.62 o 6 8 0 189.55 164.67 25.82 o 8 8 0 59.48 84.71 22.82 o 10 8 0 1.12 -12.93 18.21 o 12 8 0 782.80 748.67 24.74 o 14 8 0 46.03 50.87 19.19 o 16 8 0 660.45 670.58 22.50 o 18 8 0 50.19 41.81 18.60 o 1 9 0 376.61 312.58 37.73 o 3 9 0 601.43 738.10 37.36 o 5 9 0 17.76 -25.04 42.74 o 7 9 0 9.29 16.93 25.45 o 9 9 0 310.88 310.90 22.31 o 11 9 0 250.36 239.62 21.56 o 13 9 0 179.76 184.38 21.24 o 15 9 0 770.79 739.42 37.52 o 17 9 0 399.62 423.20 24.47 o 0 10 0 111.25 99.47 43.50 o 2 10 0 208.37 195.58 27.86 o 4 10 0 176.22 157.78 34.11 o 6 10 0 204.71 179.01 44.61 o 8 10 0 11.32 38.06 22.16 o 10 10 0 499.43 492.37 24.81 o 12 10 0 5.65 13.15 22.93 o 14 10 0 66.77 56.31 17.86 o 16 10 0 11.83 37.75 21.36 o 1 11 0 2078.40 2040.24 69.26 o 3 11 0 49.97 32.37 25.83 o 5 11 0 7.46 8.95 25.31 o 7 11 0 678.06 690.35 29.55 o 9 11 0 27.86 54.60 26.48 o 11 11 0 81.33 89.72 21.30 o 13 11 0 1220.09 1214.52 42.41 o 15 11 0 53.52 65.57 23.15 o 0 12 0 4155.20 4221.28 68.44 o 2 12 0 842.63 934.45 31.19 o 4 12 0 734.60 703.65 29.73 o 6 12 0 110.75 129.46 28.58 o 8 12 0 21.76 26.49 23.57 o 10 12 0 1.48 6.68 22.49 o 12 12 0 585.87 572.43 25.48 o 14 12 0 216.62 201.65 26.65 o 1 13 0 20.05 31.07 24.45 o 3 13 0 1160.95 1200.07 39.57 o 5 13 0 572.37 542.20 29.24 o 7 13 0 422.34 437.68 24.99 o 9 13 0 73.93 52.81 22.99 o 11 13 0 0.16 3.99 24.12 o 13 13 0 87.72 114.03 30.41 o 0 14 0 1294.37 1248.28 34.47 o 2 14 0 346.64 319.37 31.13 o 4 14 0 274.30 261.92 27.30 o 6 14 0 9.94 41.45 27.09 o 8 14 0 14.63 15.16 26.93 o 10 14 0 18.68 15.18 23.07 o 12 14 0 87.65 97.48 22.77 o 1 15 0 963.80 936.26 31.63 o 3 15 0 133.26 109.51 30.83 o 5 15 0 56.57 105.38 26.23 o 7 15 0 48.09 53.58 23.30 o 9 15 0 188.09 210.66 24.62 o 0 16 0 0.48 -11.05 37.16 o 2 16 0 7.86 17.31 26.92 o 4 16 0 12.35 15.85 24.36 o 6 16 0 263.07 304.36 31.73 o 8 16 0 63.59 44.69 53.74 o 1 17 0 8.76 4.91 24.64 o 3 17 0 3.48 1.63 23.77 o -21 1 1 301.78 311.72 18.82 o -19 1 1 19.51 10.06 18.88 o -17 1 1 138.55 164.04 18.15 o -15 1 1 249.37 262.21 23.37 o -13 1 1 142.98 172.11 19.88 o -11 1 1 1958.15 1984.93 68.82 o -9 1 1 3919.42 3907.09 90.58 o -7 1 1 2985.89 2858.08 39.79 o -5 1 1 7293.51 7041.22 133.04 o -3 1 1 1.04 9.87 45.44 o 3 1 1 14966.28 14016.79 226.45 o 5 1 1 2317.11 2006.30 32.31 o 7 1 1 9843.63 10025.27 216.08 o 9 1 1 615.78 614.23 25.20 o 11 1 1 8.33 17.57 20.85 o 13 1 1 131.83 125.05 20.98 o 15 1 1 0.59 29.28 17.35 o 17 1 1 350.48 333.51 22.04 o 19 1 1 0.00 0.58 18.61 o 21 1 1 88.82 66.45 18.73 o -20 2 1 149.79 135.05 20.56 o -18 2 1 17.47 23.07 20.42 o -16 2 1 667.89 691.37 19.51 o -14 2 1 411.62 441.12 21.51 o -12 2 1 466.60 483.85 21.83 o -10 2 1 3343.12 3550.68 75.28 o -8 2 1 31.28 51.85 25.37 o -6 2 1 7422.91 7525.05 142.04 o -4 2 1 402.30 393.79 33.08 o -2 2 1 0.87 33.12 45.72 o 0 2 1 9134.95 7565.04 807.50 o 2 2 1 14857.85 13993.25 509.20 o 4 2 1 3170.81 2887.91 63.48 o 6 2 1 3521.17 3490.65 85.18 o 8 2 1 1368.54 1383.51 26.59 o 10 2 1 420.94 431.64 19.88 o 12 2 1 1.61 24.22 20.95 o 14 2 1 521.89 510.33 21.02 o 16 2 1 4.58 2.60 19.08 o 18 2 1 633.77 593.39 24.44 o 20 2 1 308.92 343.41 20.89 o -21 3 1 147.50 162.54 22.63 o -19 3 1 2.33 0.91 22.15 o -17 3 1 1098.84 1080.47 20.10 o -15 3 1 206.73 220.90 21.24 o -13 3 1 169.59 189.22 19.92 o -11 3 1 32.81 35.71 19.97 o -9 3 1 59.97 81.60 20.55 o -7 3 1 417.43 475.91 25.07 o -5 3 1 867.95 724.85 36.08 o -3 3 1 128.92 140.82 37.64 o -1 3 1 2.67 6.13 55.96 o 1 3 1 1534.63 1396.89 55.86 o 3 3 1 50.93 90.74 41.21 o 5 3 1 711.67 654.18 31.19 o 7 3 1 2289.78 2454.18 96.12 o 9 3 1 22.82 42.74 25.48 o 11 3 1 143.27 143.20 23.85 o 13 3 1 1177.89 1127.50 22.11 o 15 3 1 32.79 39.21 19.86 o 17 3 1 167.27 174.26 21.01 o 19 3 1 99.22 110.40 21.95 o -20 4 1 0.04 -3.20 23.53 o -18 4 1 63.73 41.31 21.33 o -16 4 1 132.15 132.17 19.33 o -14 4 1 316.13 366.23 17.90 o -12 4 1 137.92 142.31 20.21 o -10 4 1 1308.41 1378.14 45.35 o -8 4 1 221.31 209.15 25.07 o -6 4 1 120.66 127.66 27.79 o -4 4 1 1764.92 1559.07 35.11 o -2 4 1 1357.63 1393.30 76.77 o 0 4 1 5226.28 5133.37 125.82 o 2 4 1 3289.40 2875.70 51.93 o 4 4 1 3655.85 4020.93 54.97 o 6 4 1 1520.17 1622.43 27.85 o 8 4 1 188.18 228.89 26.00 o 10 4 1 1792.23 1891.77 27.66 o 12 4 1 389.39 360.03 22.05 o 14 4 1 246.30 232.27 20.69 o 16 4 1 124.92 108.92 17.23 o 18 4 1 152.83 181.00 19.62 o 20 4 1 458.71 472.28 22.49 o -19 5 1 7.92 16.97 20.76 o -17 5 1 165.50 153.44 21.33 o -15 5 1 1451.13 1396.69 31.80 o -13 5 1 1320.52 1388.82 27.38 o -11 5 1 1.94 34.83 22.34 o -9 5 1 420.76 381.41 24.70 o -7 5 1 4812.95 4790.41 88.98 o -5 5 1 255.15 208.00 33.40 o -3 5 1 1910.60 1852.08 78.53 o -1 5 1 4567.30 4864.57 87.74 o 1 5 1 34.23 58.31 59.33 o 3 5 1 2068.50 2195.45 89.21 o 5 5 1 1495.28 1474.83 65.04 o 7 5 1 2081.53 2082.62 29.65 o 9 5 1 667.44 712.11 25.76 o 11 5 1 1667.23 1638.82 46.65 o 13 5 1 504.59 474.48 18.60 o 15 5 1 6.46 38.72 19.78 o 17 5 1 208.48 211.02 19.16 o 19 5 1 112.96 112.55 20.24 o -20 6 1 3.51 12.01 18.15 o -18 6 1 137.55 139.29 20.45 o -16 6 1 468.05 474.71 20.47 o -14 6 1 18.44 20.13 23.06 o -12 6 1 245.37 257.16 24.32 o -10 6 1 129.73 111.60 23.23 o -8 6 1 103.17 92.58 23.48 o -6 6 1 814.00 845.75 31.70 o -4 6 1 74.28 84.48 35.61 o -2 6 1 3107.42 3598.23 93.66 o 0 6 1 984.96 1218.30 48.06 o 2 6 1 272.02 285.67 36.31 o 4 6 1 581.66 660.82 39.46 o 6 6 1 788.64 875.98 35.49 o 8 6 1 455.26 555.62 26.98 o 10 6 1 463.34 505.14 23.33 o 12 6 1 454.05 405.92 22.65 o 14 6 1 753.57 666.51 19.66 o 16 6 1 16.40 10.62 19.23 o 18 6 1 10.91 16.73 16.79 o -19 7 1 0.41 8.46 21.12 o -17 7 1 444.41 408.57 22.67 o -15 7 1 47.63 39.52 22.09 o -13 7 1 78.39 103.68 20.43 o -11 7 1 685.99 737.87 22.04 o -9 7 1 4332.52 4624.64 60.21 o -7 7 1 258.27 186.28 24.18 o -5 7 1 818.30 877.26 35.96 o -3 7 1 53.70 121.84 31.55 o -1 7 1 2475.87 2946.36 54.00 o 1 7 1 2927.36 3259.12 95.61 o 3 7 1 491.38 563.97 34.11 o 5 7 1 2049.58 2146.95 92.31 o 7 7 1 7092.67 7402.11 221.51 o 9 7 1 408.24 421.30 23.68 o 11 7 1 376.12 343.62 22.25 o 13 7 1 0.20 -20.80 20.80 o 15 7 1 513.66 478.22 20.99 o 17 7 1 37.15 47.05 18.29 o 19 7 1 288.31 272.45 19.28 o -18 8 1 72.79 59.83 18.84 o -16 8 1 11.53 13.12 21.64 o -14 8 1 62.45 75.22 23.32 o -12 8 1 2.68 13.08 16.98 o -10 8 1 5271.90 5507.73 59.28 o -8 8 1 270.20 264.32 25.46 o -6 8 1 56.51 78.76 31.43 o -4 8 1 979.20 1077.98 38.53 o -2 8 1 552.62 652.72 53.10 o 0 8 1 1277.19 1197.08 53.49 o 2 8 1 168.07 155.26 27.89 o 4 8 1 1381.88 1281.32 44.74 o 6 8 1 3732.62 3972.88 230.51 o 8 8 1 89.99 102.26 25.07 o 10 8 1 3.86 19.67 20.01 o 12 8 1 410.83 431.09 20.82 o 14 8 1 912.74 832.89 20.98 o 16 8 1 249.42 205.59 21.19 o 18 8 1 229.21 264.39 21.15 o -17 9 1 98.88 81.51 21.97 o -15 9 1 15.59 15.29 19.95 o -13 9 1 780.81 787.55 31.26 o -11 9 1 57.44 90.54 23.21 o -9 9 1 22.82 41.01 31.33 o -7 9 1 846.50 837.46 37.24 o -5 9 1 7.46 8.83 28.40 o -3 9 1 175.27 181.73 31.01 o -1 9 1 125.33 184.16 45.60 o 1 9 1 87.67 90.45 28.51 o 3 9 1 73.67 86.53 34.55 o 5 9 1 3503.47 3362.78 148.36 o 7 9 1 7055.02 6596.90 268.09 o 9 9 1 707.81 700.31 23.60 o 11 9 1 291.12 272.75 20.36 o 13 9 1 12.18 3.85 18.62 o 15 9 1 119.62 127.06 19.61 o 17 9 1 11.16 32.07 17.42 o -16 10 1 182.63 199.79 19.87 o -14 10 1 103.81 107.87 19.81 o -12 10 1 16.78 22.64 25.29 o -10 10 1 4837.55 4905.94 49.69 o -8 10 1 3780.19 3855.90 77.14 o -6 10 1 751.07 797.99 47.17 o -4 10 1 1932.82 1905.29 94.35 o -2 10 1 330.48 344.36 34.59 o 0 10 1 445.39 422.82 45.25 o 2 10 1 1759.09 1709.15 86.11 o 4 10 1 527.04 535.68 40.31 o 6 10 1 294.48 272.97 28.15 o 8 10 1 356.09 394.75 28.31 o 10 10 1 1.25 -15.12 23.88 o 12 10 1 0.00 6.91 20.53 o 14 10 1 1.43 2.94 21.04 o 16 10 1 69.59 64.54 22.89 o -15 11 1 7.30 28.59 22.17 o -13 11 1 61.39 69.34 24.14 o -11 11 1 7.13 8.62 23.12 o -9 11 1 18.10 20.57 24.46 o -7 11 1 1161.83 1135.48 34.48 o -5 11 1 1219.73 1193.95 49.73 o -3 11 1 1588.47 1615.07 35.64 o -1 11 1 1302.11 1215.56 46.46 o 1 11 1 2371.48 2520.93 55.15 o 3 11 1 335.07 366.69 55.99 o 5 11 1 1919.52 1820.75 188.62 o 7 11 1 5605.64 5070.64 159.08 o 9 11 1 350.61 336.71 24.58 o 11 11 1 1.75 1.64 22.43 o 13 11 1 242.01 237.29 21.23 o 15 11 1 3.14 2.46 19.68 o -14 12 1 237.64 232.07 24.56 o -12 12 1 26.16 39.88 19.83 o -10 12 1 163.30 181.85 21.46 o -8 12 1 977.73 933.18 23.89 o -6 12 1 10.16 -2.58 32.07 o -4 12 1 259.46 294.12 22.88 o -2 12 1 407.52 367.32 25.58 o 0 12 1 762.33 665.55 36.76 o 2 12 1 2.14 34.84 32.04 o 4 12 1 1.15 33.31 32.91 o 6 12 1 3.50 17.68 57.98 o 8 12 1 576.19 637.46 44.17 o 10 12 1 272.01 247.73 24.14 o 12 12 1 10.97 13.75 21.47 o 14 12 1 255.66 318.89 23.02 o -13 13 1 79.17 90.80 19.96 o -11 13 1 1009.29 1048.81 29.69 o -9 13 1 94.99 67.80 21.28 o -7 13 1 125.77 154.50 22.99 o -5 13 1 639.92 611.90 28.51 o -3 13 1 3.67 45.26 27.57 o -1 13 1 538.11 385.09 50.61 o 1 13 1 1181.05 1142.57 26.18 o 3 13 1 731.54 641.40 47.11 o 5 13 1 356.96 346.24 32.62 o 7 13 1 613.76 644.57 33.76 o 9 13 1 169.58 195.25 75.72 o 11 13 1 129.89 127.08 30.45 o 13 13 1 17.23 15.63 22.32 o -12 14 1 48.13 75.31 22.15 o -10 14 1 396.24 442.50 24.60 o -8 14 1 6.07 31.10 23.00 o -6 14 1 95.57 71.27 26.89 o -4 14 1 1265.87 1101.62 32.76 o -2 14 1 113.81 113.26 26.03 o 0 14 1 279.63 298.31 24.00 o 2 14 1 80.30 86.85 25.90 o 4 14 1 83.87 104.44 31.82 o 6 14 1 187.01 161.47 34.97 o 8 14 1 208.99 174.49 27.54 o 10 14 1 245.89 237.56 26.24 o 12 14 1 72.62 76.85 38.01 o -9 15 1 15.26 14.74 26.06 o -7 15 1 20.27 35.22 27.67 o -5 15 1 40.25 58.32 24.92 o -3 15 1 21.21 -0.53 25.47 o -1 15 1 38.53 31.73 24.19 o 1 15 1 151.33 124.87 19.21 o 3 15 1 18.41 19.64 31.82 o 5 15 1 123.43 121.92 26.91 o 7 15 1 95.67 163.10 26.05 o 9 15 1 6.58 19.87 29.75 o -6 16 1 9.94 8.98 27.32 o -4 16 1 28.69 51.83 26.23 o -2 16 1 72.24 43.22 20.78 o 0 16 1 172.40 198.68 22.36 o 2 16 1 21.31 -3.84 30.33 o 4 16 1 56.70 105.17 30.23 o 6 16 1 43.64 60.32 27.43 o -3 17 1 17.52 58.37 45.95 o -1 17 1 0.22 12.01 23.55 o 1 17 1 0.02 1.10 24.15 o 3 17 1 96.20 107.94 28.03 o -20 0 2 350.75 352.30 28.43 o -18 0 2 1469.65 1513.22 28.53 o -16 0 2 2682.69 2765.25 36.47 o -14 0 2 682.24 689.61 35.27 o -12 0 2 0.81 7.18 34.17 o -10 0 2 2.13 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