#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/26/2202665.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_2202665_Fobs loop_ _publ_author_name 'Yin, Caixia' 'Huo, Fangjun' 'Gao, Fei' 'Xue, Gang' 'Yang, Pin' _publ_section_title ; Methyl 5-carboxyl-1-methylpyrazole-3-carboxylate monohydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1994 _journal_page_last o1996 _journal_volume 59 _journal_year 2003 _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 104.622 _cell_angle_gamma 90.000 _cell_length_a 13.6407 _cell_length_b 7.3197 _cell_length_c 18.6603 _exptl_crystal_F_000 848.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file hg6007Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2C in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.06 _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 23446.88 22801.49 129.54 o 4 0 0 81.53 86.13 6.47 o 6 0 0 730.88 683.64 18.58 o 8 0 0 1492.13 1579.14 32.59 o 10 0 0 1061.97 1010.35 41.91 o 12 0 0 565.30 521.94 35.05 o 14 0 0 5326.04 5258.26 168.39 o 1 1 0 125.01 176.53 6.34 o 3 1 0 7367.87 7420.72 48.86 o 5 1 0 1243.30 1104.30 40.18 o 7 1 0 1014.96 1193.52 22.55 o 9 1 0 361.27 353.08 14.87 o 11 1 0 270.61 224.00 24.00 o 13 1 0 495.89 487.70 30.35 o 15 1 0 202.36 253.73 49.53 o 0 2 0 23316.44 24995.20 118.87 o 2 2 0 41501.53 43287.93 303.08 o 4 2 0 396.34 354.57 10.46 o 6 2 0 2660.79 3021.31 43.61 o 8 2 0 28.31 32.61 7.71 o 10 2 0 2.42 1.17 6.25 o 12 2 0 24.73 32.73 12.08 o 14 2 0 419.84 399.60 37.91 o 1 3 0 7888.67 8140.38 107.82 o 3 3 0 3070.21 3376.44 78.53 o 5 3 0 263.16 244.58 12.41 o 7 3 0 229.28 235.83 14.38 o 9 3 0 128.13 141.70 16.35 o 11 3 0 191.13 169.89 19.16 o 13 3 0 230.91 251.18 32.21 o 0 4 0 1019.34 910.54 31.24 o 2 4 0 25.99 25.57 5.64 o 4 4 0 4478.05 4858.39 57.79 o 6 4 0 176.36 172.40 12.97 o 8 4 0 521.43 518.18 31.78 o 10 4 0 17.39 10.48 8.99 o 12 4 0 134.44 122.36 25.01 o 1 5 0 755.61 713.46 22.35 o 3 5 0 1222.96 1154.45 35.18 o 5 5 0 2.12 15.33 9.91 o 7 5 0 26.88 19.49 10.13 o 9 5 0 98.45 143.92 19.20 o 11 5 0 2.69 10.53 10.04 o 0 6 0 89.98 77.72 25.14 o 2 6 0 0.08 -0.99 7.25 o 4 6 0 106.17 85.13 16.00 o 6 6 0 594.31 641.63 40.14 o 8 6 0 0.18 21.26 12.90 o 10 6 0 105.04 104.03 22.78 o 1 7 0 5.68 9.91 10.97 o 3 7 0 11.17 17.47 12.04 o 5 7 0 18.71 30.19 17.91 o 7 7 0 0.07 17.52 12.58 o 9 7 0 243.28 310.10 35.29 o 0 8 0 633.96 599.66 57.91 o 2 8 0 2.28 -7.87 9.87 o 4 8 0 39.16 32.00 23.62 o 6 8 0 55.44 75.43 23.62 o -15 1 1 71.02 83.82 32.76 o -13 1 1 176.15 205.04 32.00 o -11 1 1 45.77 49.57 10.78 o -9 1 1 277.21 281.66 13.54 o -7 1 1 330.54 299.28 10.03 o -5 1 1 1519.46 1497.24 39.26 o -3 1 1 10040.88 10735.47 88.84 o -1 1 1 4555.77 4672.18 28.74 o 1 1 1 132.33 168.68 6.57 o 3 1 1 330.88 348.41 9.23 o 5 1 1 74.24 57.87 5.28 o 7 1 1 262.66 244.65 10.53 o 9 1 1 732.07 607.74 21.15 o 11 1 1 305.31 289.83 22.73 o 13 1 1 597.48 608.79 40.95 o 15 1 1 4.32 3.14 17.14 o -14 2 1 75.10 68.30 20.74 o -12 2 1 27.95 33.61 11.53 o -10 2 1 3.08 8.58 6.81 o -8 2 1 93.57 98.26 10.60 o -6 2 1 1032.07 1211.84 24.35 o -4 2 1 8287.17 8799.78 156.95 o -2 2 1 103081.53 104597.42 207.97 o 0 2 1 1029.03 1039.55 20.58 o 2 2 1 2766.54 2677.65 73.42 o 4 2 1 739.54 775.59 19.20 o 6 2 1 9.30 30.16 5.17 o 8 2 1 86.50 75.30 9.76 o 10 2 1 1815.29 1701.38 39.44 o 12 2 1 4153.95 3919.02 78.23 o 14 2 1 1.54 0.76 19.81 o -13 3 1 62.10 76.01 21.24 o -11 3 1 179.51 164.99 25.05 o -9 3 1 13.90 2.51 7.37 o -7 3 1 1064.37 1068.83 26.62 o -5 3 1 748.43 831.35 21.46 o -3 3 1 22.76 16.88 5.07 o -1 3 1 335.99 337.88 11.82 o 1 3 1 1.50 0.67 3.92 o 3 3 1 319.00 313.04 15.34 o 5 3 1 235.25 326.19 22.65 o 7 3 1 1167.30 1203.82 30.15 o 9 3 1 2.04 10.21 6.75 o 11 3 1 140.32 122.90 17.34 o 13 3 1 28.00 34.31 16.97 o -14 4 1 2.88 19.49 15.62 o -12 4 1 36.65 38.05 16.06 o -10 4 1 3.46 11.93 8.60 o -8 4 1 68.06 80.32 14.35 o -6 4 1 601.46 599.53 21.33 o -4 4 1 4486.88 4349.74 53.43 o -2 4 1 1835.05 1912.39 41.15 o 0 4 1 1840.78 2029.58 62.10 o 2 4 1 1020.25 853.59 26.88 o 4 4 1 7.88 16.47 7.15 o 6 4 1 51.41 66.24 9.90 o 8 4 1 453.72 395.98 24.83 o 10 4 1 464.46 416.16 35.05 o 12 4 1 136.96 130.24 25.32 o -13 5 1 47.26 67.02 20.16 o -11 5 1 153.27 159.87 26.91 o -9 5 1 354.82 322.87 25.74 o -7 5 1 96.49 78.17 14.78 o -5 5 1 427.94 427.32 22.14 o -3 5 1 370.88 367.89 20.87 o -1 5 1 297.05 285.49 14.55 o 1 5 1 63.10 91.51 9.96 o 3 5 1 17.15 12.76 7.84 o 5 5 1 54.90 53.59 11.41 o 7 5 1 99.30 73.94 17.68 o 9 5 1 352.07 326.12 26.17 o 11 5 1 39.74 63.96 15.35 o -10 6 1 14.23 32.50 11.70 o -8 6 1 211.45 196.46 27.46 o -6 6 1 600.01 585.88 38.21 o -4 6 1 21.80 19.87 9.30 o -2 6 1 1099.39 1113.07 37.84 o 0 6 1 124.01 133.99 15.91 o 2 6 1 786.78 838.08 33.79 o 4 6 1 112.61 102.78 15.57 o 6 6 1 133.61 164.98 23.54 o 8 6 1 48.76 46.14 15.60 o 10 6 1 6.62 29.00 17.91 o -9 7 1 13.67 32.94 13.67 o -7 7 1 374.01 336.61 35.26 o -5 7 1 514.46 472.37 36.09 o -3 7 1 24.07 26.67 11.54 o -1 7 1 116.68 105.72 21.15 o 1 7 1 17.85 16.33 12.36 o 3 7 1 25.09 38.10 14.83 o 5 7 1 6.82 5.25 9.87 o 7 7 1 50.46 50.83 16.68 o 9 7 1 17.73 18.35 17.14 o -6 8 1 12.83 76.96 22.86 o -4 8 1 25.64 38.86 27.43 o -2 8 1 69.52 55.44 17.76 o 0 8 1 24.64 23.00 13.91 o 2 8 1 4.39 4.34 11.16 o 4 8 1 145.23 151.63 39.62 o -16 0 2 86.21 76.20 28.95 o -14 0 2 11.50 8.38 12.19 o -12 0 2 530.09 527.27 35.81 o -10 0 2 3099.76 3216.98 76.20 o -8 0 2 2438.02 2919.93 41.22 o -6 0 2 2678.72 3137.92 112.77 o -4 0 2 16290.74 16496.31 256.02 o -2 0 2 33.50 26.25 3.10 o 0 0 2 4447.80 4358.39 48.77 o 2 0 2 13179.35 13102.59 75.43 o 4 0 2 6445.11 7306.72 54.07 o 6 0 2 4071.78 4520.84 50.71 o 8 0 2 3609.10 3728.51 93.72 o 10 0 2 3992.09 3832.64 80.01 o 12 0 2 1237.54 1133.03 75.43 o 14 0 2 312.18 369.55 56.38 o -15 1 2 44.33 44.55 20.20 o -13 1 2 90.73 112.69 15.35 o -11 1 2 141.30 141.63 15.06 o -9 1 2 203.76 209.29 13.27 o -7 1 2 402.25 403.22 15.10 o -5 1 2 966.05 1002.15 22.13 o -3 1 2 21423.84 23485.30 81.81 o -1 1 2 18782.82 19663.59 76.78 o 1 1 2 45.67 84.44 6.04 o 3 1 2 695.65 633.84 12.80 o 5 1 2 4390.49 4944.38 45.63 o 7 1 2 1.50 5.89 3.54 o 9 1 2 1120.45 1133.87 54.08 o 11 1 2 948.92 958.10 36.69 o 13 1 2 699.69 630.74 43.10 o 15 1 2 11.08 29.60 14.52 o -14 2 2 80.23 76.72 21.24 o -12 2 2 245.05 274.13 33.53 o -10 2 2 1272.79 1298.72 32.87 o -8 2 2 27.14 12.83 6.16 o -6 2 2 622.11 838.92 18.14 o -4 2 2 2708.49 2649.79 30.24 o -2 2 2 2357.28 2361.82 40.65 o 0 2 2 10447.95 10927.60 66.63 o 2 2 2 2442.69 2583.70 46.86 o 4 2 2 1541.34 1551.30 36.47 o 6 2 2 511.74 506.99 15.45 o 8 2 2 1336.81 1421.00 33.16 o 10 2 2 1044.73 985.60 30.76 o 12 2 2 34.87 23.50 11.95 o 14 2 2 22.29 15.24 17.52 o -15 3 2 12.84 26.81 15.18 o -13 3 2 429.49 429.52 51.43 o -11 3 2 33.21 32.74 15.60 o -9 3 2 122.65 105.54 14.90 o -7 3 2 5.06 16.24 5.03 o -5 3 2 1710.62 1692.83 35.26 o -3 3 2 2284.27 2470.97 34.86 o -1 3 2 3049.11 2788.28 74.67 o 1 3 2 1120.84 1372.40 54.86 o 3 3 2 467.17 581.24 20.87 o 5 3 2 1394.62 1293.57 28.79 o 7 3 2 58.60 54.82 7.55 o 9 3 2 23.31 29.26 8.95 o 11 3 2 90.13 91.06 15.80 o 13 3 2 149.42 118.87 38.10 o -14 4 2 0.80 14.83 13.88 o -12 4 2 15.11 31.62 16.16 o -10 4 2 0.43 2.30 7.15 o -8 4 2 0.03 4.11 7.67 o -6 4 2 2737.19 2764.40 58.00 o -4 4 2 26618.98 28250.49 137.29 o -2 4 2 16.88 28.42 5.49 o 0 4 2 452.34 411.96 16.76 o 2 4 2 86.57 82.76 25.53 o 4 4 2 133.33 84.21 14.86 o 6 4 2 948.61 958.04 37.24 o 8 4 2 1695.79 1593.14 48.07 o 10 4 2 3394.62 3152.52 71.09 o 12 4 2 58.48 58.19 18.83 o -13 5 2 0.16 37.16 13.73 o -11 5 2 96.18 124.39 19.12 o -9 5 2 297.72 309.69 26.20 o -7 5 2 323.00 342.97 25.62 o -5 5 2 15.38 17.83 7.06 o -3 5 2 64.32 76.64 11.95 o -1 5 2 1905.57 1825.93 42.58 o 1 5 2 573.07 587.86 21.01 o 3 5 2 117.41 157.51 20.57 o 5 5 2 25.59 34.07 9.70 o 7 5 2 17.33 23.21 11.35 o 9 5 2 88.32 102.56 21.28 o 11 5 2 9.00 18.25 10.12 o -10 6 2 9.21 25.40 10.81 o -8 6 2 44.57 58.48 14.29 o -6 6 2 1788.57 1683.66 62.75 o -4 6 2 481.40 473.92 25.36 o -2 6 2 1088.82 1065.88 37.72 o 0 6 2 2.40 8.92 8.03 o 2 6 2 92.99 100.77 15.22 o 4 6 2 78.50 92.73 14.99 o 6 6 2 567.04 481.47 39.62 o 8 6 2 202.78 186.62 28.54 o 10 6 2 227.99 247.85 31.99 o -9 7 2 4.27 28.16 14.21 o -7 7 2 35.58 66.33 18.22 o -5 7 2 353.61 339.95 32.27 o -3 7 2 137.58 130.53 17.74 o -1 7 2 262.64 282.81 43.05 o 1 7 2 49.92 49.38 16.37 o 3 7 2 1.95 5.99 11.50 o 5 7 2 0.04 10.67 12.95 o 7 7 2 3.41 20.66 12.11 o -6 8 2 40.17 96.27 20.83 o -4 8 2 1.27 -12.19 14.48 o -2 8 2 100.26 108.43 22.32 o 0 8 2 252.85 249.82 30.95 o 2 8 2 118.73 119.52 23.40 o 4 8 2 490.21 449.55 54.86 o -15 1 3 76.45 100.90 23.69 o -13 1 3 379.38 383.61 24.17 o -11 1 3 43.67 66.10 11.57 o -9 1 3 345.64 287.22 14.73 o -7 1 3 65.08 64.82 7.39 o -5 1 3 7.31 20.51 4.04 o -3 1 3 2715.16 2989.26 21.33 o -1 1 3 4122.55 4185.81 58.64 o 1 1 3 35.02 42.66 5.49 o 3 1 3 53.40 55.05 5.52 o 5 1 3 128.42 151.22 7.07 o 7 1 3 395.72 362.86 12.01 o 9 1 3 282.56 304.58 16.34 o 11 1 3 423.08 392.30 32.43 o 13 1 3 281.78 320.61 34.72 o -14 2 3 282.66 295.14 34.75 o -12 2 3 1051.45 1019.80 51.72 o -10 2 3 319.50 338.44 31.62 o -8 2 3 1260.58 1341.40 46.07 o -6 2 3 11265.69 12288.18 237.04 o -4 2 3 88.82 82.60 4.83 o -2 2 3 386.60 323.31 14.07 o 0 2 3 1923.84 1882.54 27.34 o 2 2 3 976.78 1219.01 25.61 o 4 2 3 404.11 449.16 13.62 o 6 2 3 4693.03 4869.89 48.26 o 8 2 3 4991.12 4660.46 60.86 o 10 2 3 460.71 425.61 21.71 o 12 2 3 289.68 312.20 32.57 o 14 2 3 113.17 96.77 34.29 o -15 3 3 143.77 145.67 28.02 o -13 3 3 1.24 7.37 13.13 o -11 3 3 684.02 596.77 39.33 o -9 3 3 7.07 8.69 8.30 o -7 3 3 22.36 19.01 8.20 o -5 3 3 3472.74 3859.34 43.55 o -3 3 3 963.12 929.64 24.98 o -1 3 3 374.22 355.38 15.91 o 1 3 3 12.75 6.01 4.95 o 3 3 3 34.10 47.02 8.31 o 5 3 3 350.73 325.02 15.84 o 7 3 3 237.41 263.70 13.30 o 9 3 3 1235.54 1148.51 33.58 o 11 3 3 43.47 38.46 10.98 o 13 3 3 37.39 42.67 24.38 o -14 4 3 34.83 57.30 27.05 o -12 4 3 362.31 312.13 34.43 o -10 4 3 382.06 362.15 26.10 o -8 4 3 6.59 7.06 7.95 o -6 4 3 15.91 5.60 7.28 o -4 4 3 184.66 208.73 16.35 o -2 4 3 493.28 417.51 24.76 o 0 4 3 153.02 187.06 11.31 o 2 4 3 1136.61 1146.85 31.62 o 4 4 3 1014.80 892.25 29.65 o 6 4 3 267.16 279.11 18.81 o 8 4 3 124.03 111.67 16.87 o 10 4 3 11.78 23.56 10.93 o 12 4 3 21.22 30.83 16.06 o -13 5 3 65.38 113.83 28.19 o -11 5 3 8.45 22.34 9.64 o -9 5 3 181.17 205.05 21.71 o -7 5 3 2972.59 2792.89 69.22 o -5 5 3 71.80 65.74 10.33 o -3 5 3 97.32 79.48 11.95 o -1 5 3 23.47 40.71 9.69 o 1 5 3 74.16 83.06 10.24 o 3 5 3 48.29 65.02 11.98 o 5 5 3 244.02 209.23 18.69 o 7 5 3 593.16 562.93 36.83 o 9 5 3 50.67 55.55 17.21 o 11 5 3 109.16 113.93 23.61 o -10 6 3 197.16 178.65 22.55 o -8 6 3 1573.07 1444.81 51.10 o -6 6 3 1520.76 1545.87 61.67 o -4 6 3 225.75 234.39 22.86 o -2 6 3 422.81 424.87 24.34 o 0 6 3 212.15 173.10 17.91 o 2 6 3 1004.66 981.54 45.22 o 4 6 3 90.26 97.67 15.22 o 6 6 3 780.27 776.05 52.19 o 8 6 3 999.27 1006.03 53.14 o 10 6 3 0.36 28.06 12.25 o -9 7 3 463.75 449.55 39.06 o -7 7 3 1.65 21.14 12.57 o -5 7 3 290.67 312.44 32.27 o -3 7 3 448.73 463.47 38.48 o -1 7 3 281.52 257.70 28.86 o 1 7 3 0.50 -1.97 10.50 o 3 7 3 12.27 24.94 13.54 o 5 7 3 4.55 -0.76 13.72 o 7 7 3 85.81 115.24 24.17 o -6 8 3 53.75 82.64 18.22 o -4 8 3 8.90 11.43 21.33 o -2 8 3 98.18 124.50 24.23 o 0 8 3 203.25 193.31 27.74 o 2 8 3 15.39 11.14 12.65 o 4 8 3 63.21 55.62 24.38 o -16 0 4 370.48 443.46 61.72 o -14 0 4 399.52 416.03 36.57 o -12 0 4 74.97 92.20 19.81 o -10 0 4 970.29 1051.50 44.19 o -8 0 4 10035.58 11126.08 124.20 o -6 0 4 536.06 500.82 15.78 o -4 0 4 537.43 522.18 15.18 o -2 0 4 7.87 14.48 6.10 o 0 0 4 1.93 9.14 3.81 o 2 0 4 208.34 335.26 15.24 o 4 0 4 17799.57 18668.54 92.86 o 6 0 4 11640.62 12145.10 99.05 o 8 0 4 85.00 106.08 11.90 o 10 0 4 1046.52 1008.07 67.05 o 12 0 4 1019.88 858.72 67.81 o 14 0 4 14.58 38.86 24.38 o -15 1 4 142.01 176.09 32.38 o -13 1 4 914.02 847.48 44.96 o -11 1 4 119.19 158.59 15.35 o -9 1 4 129.09 143.46 14.94 o -7 1 4 1346.36 1205.91 24.88 o -5 1 4 8150.80 8622.09 61.03 o -3 1 4 3452.09 3575.96 108.32 o -1 1 4 64.01 59.83 4.76 o 1 1 4 2886.30 3079.91 35.37 o 3 1 4 889.27 761.09 18.12 o 5 1 4 0.76 4.28 2.87 o 7 1 4 289.54 351.78 12.10 o 9 1 4 300.76 293.14 16.95 o 11 1 4 197.95 207.86 27.71 o 13 1 4 173.08 157.56 26.92 o -14 2 4 14.78 20.75 11.53 o -12 2 4 164.57 144.09 23.94 o -10 2 4 35.22 27.07 13.00 o -8 2 4 733.15 846.21 23.14 o -6 2 4 472.12 586.99 16.28 o -4 2 4 2779.87 3132.30 33.82 o -2 2 4 1985.02 1935.40 26.56 o 0 2 4 505.46 442.90 11.98 o 2 2 4 1598.24 1558.64 30.48 o 4 2 4 586.01 528.88 17.25 o 6 2 4 3039.90 2863.25 37.83 o 8 2 4 67.42 79.91 8.76 o 10 2 4 18.22 35.61 9.56 o 12 2 4 0.03 4.97 11.16 o 14 2 4 538.38 610.88 45.10 o -15 3 4 4.58 7.75 11.54 o -13 3 4 103.91 116.49 24.51 o -11 3 4 218.46 230.90 28.28 o -9 3 4 1405.86 1288.81 39.75 o -7 3 4 1091.88 1120.47 34.33 o -5 3 4 2393.68 2676.26 71.00 o -3 3 4 231.30 298.68 13.07 o -1 3 4 66.36 67.73 6.49 o 1 3 4 3645.62 3953.71 50.53 o 3 3 4 40.99 17.07 6.59 o 5 3 4 2923.85 2961.00 52.12 o 7 3 4 741.07 757.65 21.96 o 9 3 4 531.18 552.42 24.62 o 11 3 4 604.88 607.72 38.87 o 13 3 4 12.00 12.95 20.57 o -14 4 4 659.87 650.26 65.15 o -12 4 4 117.54 86.85 22.01 o -10 4 4 716.44 630.81 31.75 o -8 4 4 205.47 212.83 19.77 o -6 4 4 324.76 322.84 20.74 o -4 4 4 111.47 143.82 12.05 o -2 4 4 63.37 41.70 7.35 o 0 4 4 6126.17 6436.57 68.39 o 2 4 4 1403.32 1523.26 38.86 o 4 4 4 1366.23 1371.19 37.50 o 6 4 4 1555.44 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