#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214184.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_2214184_Fobs loop_ _publ_author_name 'Wang, Min' 'Hu, Bo' 'Wang, Xiao-Yan' 'Wang, Cheng-Gang' 'Cao, Min-Na' _publ_section_title ; Pyridine-2-carboxamidrazonium hydrogenoxalate ; _journal_coeditor_code FB2050 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3215 _journal_volume 63 _journal_year 2007 _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 131.030 _cell_angle_gamma 90.000 _cell_length_a 26.6341 _cell_length_b 5.6454 _cell_length_c 18.3367 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fb2050Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070120gm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 303.58 _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 10741.39 10856.17 260.24 o 4 0 0 14238.79 15325.34 434.35 o 6 0 0 92163.19 95078.53 644.89 o 8 0 0 9482.24 10104.65 344.81 o 10 0 0 4563.53 4640.80 144.73 o 12 0 0 18448.58 19512.69 507.94 o 14 0 0 859.39 742.32 48.32 o 16 0 0 1673.21 1502.17 71.46 o 18 0 0 3953.03 3687.94 118.94 o 20 0 0 221.91 240.10 41.95 o 22 0 0 112.45 140.36 35.87 o 24 0 0 22.00 -13.52 21.98 o 1 1 0 6791.10 6834.10 161.40 o 3 1 0 11659.43 12140.15 317.57 o 5 1 0 7720.64 7813.86 149.67 o 7 1 0 3413.87 3306.48 75.79 o 9 1 0 1889.77 1948.19 45.52 o 11 1 0 839.01 886.53 29.03 o 13 1 0 1636.33 1596.87 41.77 o 15 1 0 59.74 72.66 15.96 o 17 1 0 24.95 28.59 15.61 o 19 1 0 9.61 16.76 13.13 o 21 1 0 449.29 471.51 41.73 o 23 1 0 2.47 25.70 18.36 o 25 1 0 49.40 45.56 21.34 o 0 2 0 15498.10 15835.70 506.75 o 2 2 0 4113.69 4105.57 67.09 o 4 2 0 8738.96 9393.00 164.47 o 6 2 0 24263.10 25886.08 434.66 o 8 2 0 1351.54 1054.16 113.85 o 10 2 0 393.43 432.88 24.54 o 12 2 0 3230.56 3085.74 69.94 o 14 2 0 247.93 274.40 24.61 o 16 2 0 20.42 36.99 13.90 o 18 2 0 3.95 -2.11 13.78 o 20 2 0 0.89 16.03 16.15 o 22 2 0 0.01 22.52 21.75 o 24 2 0 106.54 107.69 26.55 o 1 3 0 3484.58 3292.29 69.50 o 3 3 0 2085.60 2128.33 54.41 o 5 3 0 1223.24 1233.71 32.39 o 7 3 0 872.33 865.70 36.14 o 9 3 0 390.13 402.19 24.27 o 11 3 0 89.60 102.19 18.01 o 13 3 0 332.45 260.65 53.07 o 15 3 0 30.77 43.70 15.16 o 17 3 0 0.00 0.82 13.26 o 19 3 0 94.75 126.15 27.11 o 21 3 0 29.29 44.86 20.38 o 23 3 0 3.13 5.58 19.39 o 0 4 0 495.84 475.03 45.86 o 2 4 0 37.43 46.53 15.59 o 4 4 0 0.14 9.12 11.52 o 6 4 0 2315.44 2273.17 66.33 o 8 4 0 595.86 572.95 39.51 o 10 4 0 1090.37 951.71 55.05 o 12 4 0 48.79 55.04 21.17 o 14 4 0 43.75 29.01 20.17 o 16 4 0 1.25 10.19 16.54 o 18 4 0 38.64 86.36 25.43 o 20 4 0 0.19 -22.81 26.52 o 22 4 0 114.32 104.26 43.64 o 1 5 0 956.99 832.57 43.44 o 3 5 0 120.84 103.95 22.48 o 5 5 0 1333.10 1323.95 57.87 o 7 5 0 1548.82 1443.76 72.17 o 9 5 0 646.31 582.06 90.47 o 11 5 0 994.17 1007.89 67.02 o 13 5 0 1.08 6.56 19.63 o 15 5 0 126.72 100.91 29.94 o 17 5 0 97.29 134.96 31.20 o 19 5 0 296.96 287.63 64.34 o 0 6 0 911.65 875.49 76.55 o 2 6 0 135.17 158.57 28.88 o 4 6 0 201.48 242.98 34.65 o 6 6 0 188.75 207.39 36.75 o 8 6 0 55.51 93.94 27.23 o 10 6 0 2.36 17.49 19.43 o 12 6 0 48.17 68.60 25.27 o 14 6 0 52.56 80.58 24.42 o 1 7 0 981.96 1075.45 79.83 o 3 7 0 19.08 20.70 21.19 o 5 7 0 1334.26 1314.17 81.21 o 7 7 0 247.73 385.37 70.93 o 9 7 0 5.94 -21.72 34.43 o -27 1 1 21.51 40.05 31.10 o -25 1 1 1.29 -1.30 17.07 o -23 1 1 68.57 58.09 21.00 o -21 1 1 97.94 106.61 24.42 o -19 1 1 46.71 49.41 15.33 o -17 1 1 68.28 83.53 17.19 o -15 1 1 6.45 14.00 9.69 o -13 1 1 313.96 334.32 22.75 o -11 1 1 198.75 219.95 17.31 o -9 1 1 3050.10 3105.82 72.39 o -7 1 1 781.89 558.36 76.89 o -5 1 1 3322.10 3038.22 76.94 o -3 1 1 7830.97 7515.18 159.79 o -1 1 1 242.63 190.98 9.41 o 1 1 1 347.33 430.39 11.87 o 3 1 1 26788.48 25475.01 693.94 o 5 1 1 65.96 46.05 11.12 o 7 1 1 471.00 434.96 19.16 o 9 1 1 6084.76 6270.16 124.99 o 11 1 1 43.65 67.72 12.54 o 13 1 1 3.78 14.93 10.43 o 15 1 1 437.49 476.94 35.38 o 17 1 1 432.82 476.87 38.40 o 19 1 1 1.88 11.13 14.05 o 21 1 1 78.61 109.09 22.19 o 23 1 1 16.46 18.79 22.52 o 25 1 1 46.66 90.58 52.61 o -26 2 1 1.10 10.29 18.34 o -24 2 1 39.68 19.05 19.94 o -22 2 1 513.20 438.69 46.09 o -20 2 1 49.17 60.94 20.73 o -18 2 1 174.74 187.01 28.65 o -16 2 1 953.83 882.68 36.27 o -14 2 1 2266.49 2187.56 51.80 o -12 2 1 2463.42 2482.22 56.17 o -10 2 1 300.23 207.40 24.95 o -8 2 1 512.06 576.31 20.98 o -6 2 1 54.25 35.68 7.89 o -4 2 1 10603.80 10854.03 293.11 o -2 2 1 2.94 -5.12 6.49 o 0 2 1 719.66 654.19 34.91 o 2 2 1 109.07 153.73 11.73 o 4 2 1 28.25 38.26 8.18 o 6 2 1 199.62 186.67 23.02 o 8 2 1 2709.02 2635.75 71.53 o 10 2 1 19.21 17.41 9.07 o 12 2 1 9.88 16.86 10.24 o 14 2 1 0.27 2.41 10.16 o 16 2 1 271.72 302.96 31.06 o 18 2 1 220.92 192.56 29.99 o 20 2 1 24.81 28.41 19.14 o 22 2 1 18.10 27.83 21.12 o 24 2 1 47.72 49.80 28.16 o -25 3 1 9.11 16.09 23.84 o -23 3 1 31.69 41.18 21.22 o -21 3 1 124.81 96.78 25.46 o -19 3 1 71.01 56.68 20.16 o -17 3 1 53.10 55.87 17.70 o -15 3 1 326.45 320.50 31.41 o -13 3 1 75.91 76.24 16.53 o -11 3 1 1132.59 1131.23 55.53 o -9 3 1 2383.77 2409.80 54.02 o -7 3 1 524.01 528.73 24.01 o -5 3 1 2377.49 2517.29 65.79 o -3 3 1 431.62 402.02 22.67 o -1 3 1 34.07 32.80 9.97 o 1 3 1 436.38 410.62 23.15 o 3 3 1 1996.72 1955.51 42.04 o 5 3 1 658.46 690.66 25.86 o 7 3 1 1713.39 1690.90 47.86 o 9 3 1 6.87 6.50 10.15 o 11 3 1 238.68 169.14 42.85 o 13 3 1 24.38 28.46 14.46 o 15 3 1 8.28 19.84 14.22 o 17 3 1 0.05 5.39 15.19 o 19 3 1 0.05 -1.19 15.20 o 21 3 1 4.65 23.27 20.34 o 23 3 1 7.36 43.67 31.04 o -22 4 1 50.98 49.80 28.01 o -20 4 1 38.43 27.83 21.79 o -18 4 1 18.94 15.06 18.03 o -16 4 1 473.56 447.27 51.16 o -14 4 1 8.95 21.01 16.95 o -12 4 1 5.17 33.13 17.94 o -10 4 1 1507.31 1352.38 66.81 o -8 4 1 169.40 166.34 24.73 o -6 4 1 1668.05 1623.68 67.85 o -4 4 1 3.19 7.18 11.21 o -2 4 1 335.40 300.00 26.92 o 0 4 1 348.94 342.37 31.67 o 2 4 1 181.85 183.71 25.04 o 4 4 1 399.59 402.98 34.81 o 6 4 1 1599.64 1449.54 53.76 o 8 4 1 65.54 68.66 22.08 o 10 4 1 160.56 117.56 27.35 o 12 4 1 399.03 427.43 47.59 o 14 4 1 215.90 170.69 32.96 o 16 4 1 26.22 61.14 25.05 o 18 4 1 36.22 51.69 26.40 o 20 4 1 0.54 26.42 25.15 o -19 5 1 0.02 6.07 20.65 o -17 5 1 175.45 106.75 35.67 o -15 5 1 94.15 95.69 29.23 o -13 5 1 38.53 48.04 23.02 o -11 5 1 38.28 86.68 26.18 o -9 5 1 467.02 531.30 53.86 o -7 5 1 245.22 244.93 36.22 o -5 5 1 0.00 15.23 14.35 o -3 5 1 547.72 603.21 41.12 o -1 5 1 783.53 542.91 125.24 o 1 5 1 7.20 14.72 15.05 o 3 5 1 30.36 39.09 17.00 o 5 5 1 666.90 637.01 48.22 o 7 5 1 211.11 178.51 33.11 o 9 5 1 9.94 26.26 18.92 o 11 5 1 16.22 42.21 20.99 o 13 5 1 73.41 40.18 22.63 o 15 5 1 28.62 13.86 20.98 o 17 5 1 85.95 84.33 26.98 o -16 6 1 54.67 72.73 33.48 o -14 6 1 12.99 38.61 22.42 o -12 6 1 166.15 186.53 36.60 o -10 6 1 99.49 111.56 30.00 o -8 6 1 59.60 33.76 21.85 o -6 6 1 138.11 157.35 28.65 o -4 6 1 3.49 10.84 16.74 o -2 6 1 276.72 309.83 38.69 o 0 6 1 96.12 89.06 21.15 o 2 6 1 23.17 38.66 18.57 o 4 6 1 0.02 16.40 15.83 o 6 6 1 304.58 324.89 45.40 o 8 6 1 40.96 61.48 24.32 o 10 6 1 7.91 19.95 20.35 o 12 6 1 56.41 45.64 24.33 o 14 6 1 107.98 159.89 39.50 o -9 7 1 17.23 19.63 40.06 o -7 7 1 288.30 390.36 51.66 o -5 7 1 564.13 573.95 62.98 o -3 7 1 116.51 173.23 35.11 o -1 7 1 116.88 146.88 30.84 o 1 7 1 350.90 388.44 50.37 o 3 7 1 22.35 41.16 25.79 o 5 7 1 133.00 170.69 36.33 o 7 7 1 143.42 192.37 48.57 o -28 0 2 30.75 111.01 52.45 o -26 0 2 63.64 116.39 42.24 o -24 0 2 1137.84 1013.38 146.40 o -22 0 2 30.42 49.16 23.62 o -20 0 2 0.13 1.34 15.75 o -18 0 2 209.17 254.39 38.17 o -16 0 2 697.31 711.89 49.05 o -14 0 2 688.05 648.09 29.12 o -12 0 2 6514.33 6412.30 118.73 o -10 0 2 3086.75 3205.62 90.65 o -8 0 2 2461.37 2534.00 75.79 o -6 0 2 20714.24 22156.82 525.12 o -4 0 2 24217.84 25067.79 490.54 o -2 0 2 21.96 3.63 2.14 o 0 0 2 1117.38 1362.89 35.32 o 2 0 2 792.56 796.97 25.02 o 4 0 2 66683.97 70279.02 283.26 o 6 0 2 9139.53 9668.36 341.53 o 8 0 2 1894.55 1882.91 85.09 o 10 0 2 3933.93 2956.13 854.15 o 12 0 2 0.04 1.03 11.71 o 14 0 2 443.42 435.66 47.08 o 16 0 2 616.05 579.21 57.08 o 18 0 2 343.13 377.23 51.17 o 20 0 2 122.84 166.11 37.92 o 22 0 2 766.41 683.05 90.58 o 24 0 2 27.78 70.79 54.06 o -27 1 2 6.29 18.88 21.79 o -25 1 2 246.42 236.94 35.34 o -23 1 2 19.55 8.89 15.19 o -21 1 2 488.42 482.57 44.84 o -19 1 2 42.42 60.88 17.29 o -17 1 2 258.72 285.69 27.68 o -15 1 2 278.10 302.24 23.09 o -13 1 2 258.49 285.26 20.33 o -11 1 2 226.71 289.99 18.04 o -9 1 2 1898.16 1915.43 30.05 o -7 1 2 1491.39 1451.46 40.60 o -5 1 2 1015.03 929.71 19.11 o -3 1 2 4206.29 4485.88 53.49 o -1 1 2 730.63 481.52 122.29 o 1 1 2 11734.20 12131.89 218.14 o 3 1 2 7016.52 7016.89 159.51 o 5 1 2 2585.96 2066.67 338.54 o 7 1 2 25.57 25.48 6.98 o 9 1 2 1017.73 1023.32 89.49 o 11 1 2 166.82 162.73 19.90 o 13 1 2 1130.28 1109.50 53.15 o 15 1 2 0.66 19.17 13.58 o 17 1 2 42.49 37.83 15.13 o 19 1 2 352.74 353.91 36.91 o 21 1 2 2.42 4.26 15.92 o 23 1 2 151.12 133.59 37.59 o -26 2 2 0.08 0.83 20.45 o -24 2 2 31.76 62.46 24.58 o -22 2 2 67.99 90.65 23.23 o -20 2 2 11.20 26.91 16.72 o -18 2 2 128.46 127.22 23.92 o -16 2 2 133.48 144.10 18.80 o -14 2 2 526.02 582.62 28.43 o -12 2 2 5.43 9.39 7.45 o -10 2 2 559.19 621.76 22.32 o -8 2 2 912.21 784.50 23.85 o -6 2 2 45.46 58.67 8.80 o -4 2 2 55.50 67.63 8.81 o -2 2 2 685.15 742.83 22.81 o 0 2 2 2681.41 2597.15 114.14 o 2 2 2 2619.22 2486.70 58.09 o 4 2 2 33.70 27.67 6.97 o 6 2 2 1009.54 1092.14 32.14 o 8 2 2 3151.71 3028.77 87.12 o 10 2 2 985.34 758.86 102.49 o 12 2 2 3.76 8.02 10.19 o 14 2 2 145.43 164.35 21.20 o 16 2 2 91.48 89.32 19.26 o 18 2 2 25.15 38.00 16.12 o 20 2 2 269.22 241.18 46.59 o 22 2 2 32.62 25.09 25.60 o -25 3 2 141.25 175.91 33.56 o -23 3 2 16.04 13.64 17.89 o -21 3 2 8.65 19.84 17.17 o -19 3 2 274.15 223.43 32.95 o -17 3 2 259.73 249.91 29.10 o -15 3 2 212.89 225.66 25.83 o -13 3 2 127.34 122.71 19.08 o -11 3 2 20.71 34.05 12.16 o -9 3 2 9.68 12.69 8.17 o -7 3 2 611.07 703.90 25.26 o -5 3 2 318.51 332.14 17.07 o -3 3 2 2438.15 2530.16 48.21 o -1 3 2 401.25 274.38 55.20 o 1 3 2 410.93 448.95 24.02 o 3 3 2 465.16 468.94 21.79 o 5 3 2 647.75 619.78 25.22 o 7 3 2 770.41 810.35 30.03 o 9 3 2 1561.68 1165.60 216.82 o 11 3 2 0.91 9.24 12.22 o 13 3 2 506.36 555.75 40.19 o 15 3 2 88.20 73.27 17.92 o 17 3 2 249.32 228.17 34.13 o 19 3 2 13.08 28.46 21.03 o 21 3 2 13.23 18.82 24.72 o -24 4 2 17.96 -1.77 45.05 o -22 4 2 4.10 11.00 24.30 o -20 4 2 19.11 24.24 23.55 o -18 4 2 320.50 294.17 41.88 o -16 4 2 28.57 38.63 22.52 o -14 4 2 246.74 215.99 36.49 o -12 4 2 22.93 22.85 17.50 o -10 4 2 187.70 202.85 32.95 o -8 4 2 40.47 43.23 16.55 o -6 4 2 1306.83 1148.65 48.01 o -4 4 2 181.47 183.16 21.65 o -2 4 2 740.65 703.45 40.36 o 0 4 2 2084.80 1859.94 58.50 o 2 4 2 142.20 125.66 21.11 o 4 4 2 250.59 272.30 29.67 o 6 4 2 0.56 12.22 13.13 o 8 4 2 1103.80 1005.95 55.57 o 10 4 2 608.31 671.86 55.52 o 12 4 2 973.68 976.70 60.89 o 14 4 2 71.97 71.73 25.11 o 16 4 2 207.69 206.42 37.59 o 18 4 2 99.78 91.28 32.55 o 20 4 2 18.88 41.02 57.43 o -21 5 2 126.18 150.58 73.84 o -19 5 2 0.91 -10.03 17.79 o -17 5 2 602.33 584.17 63.16 o -15 5 2 173.72 221.23 39.02 o -13 5 2 322.11 329.76 45.52 o -11 5 2 363.60 355.77 46.48 o -9 5 2 45.09 41.70 22.31 o -7 5 2 268.32 272.83 33.96 o -5 5 2 2776.70 2557.69 79.53 o -3 5 2 1303.05 1232.61 49.17 o -1 5 2 2975.83 1695.82 458.43 o 1 5 2 135.78 168.69 26.76 o 3 5 2 2916.17 2642.23 87.64 o 5 5 2 745.87 695.78 48.64 o 7 5 2 218.57 214.04 36.23 o 9 5 2 593.59 568.40 57.30 o 11 5 2 731.64 711.55 64.61 o 13 5 2 44.66 55.15 23.71 o 15 5 2 1041.30 1087.94 81.04 o 17 5 2 27.56 70.62 35.39 o -16 6 2 44.24 61.73 23.32 o -14 6 2 49.83 56.88 24.85 o -12 6 2 6.06 17.13 19.42 o -10 6 2 5.99 10.61 19.39 o -8 6 2 4.93 22.46 18.87 o -6 6 2 59.92 88.04 22.20 o -4 6 2 199.75 213.05 33.79 o -2 6 2 92.76 69.02 21.78 o 0 6 2 21.37 24.17 16.27 o 2 6 2 1.15 28.94 17.70 o 4 6 2 0.01 18.49 19.42 o 6 6 2 15.97 36.97 21.94 o 8 6 2 0.08 21.44 21.19 o 10 6 2 31.85 47.43 23.20 o 12 6 2 39.83 34.91 21.95 o -9 7 2 204.79 113.74 67.57 o -7 7 2 211.56 243.35 40.20 o -5 7 2 38.64 41.84 19.86 o -3 7 2 293.83 302.93 39.00 o -1 7 2 815.98 981.11 81.22 o 1 7 2 7.09 5.89 21.39 o 3 7 2 287.43 300.16 53.01 o 5 7 2 624.53 604.75 133.53 o -27 1 3 0.49 26.02 19.86 o -25 1 3 58.20 44.57 19.74 o -23 1 3 310.19 259.85 35.15 o -21 1 3 110.80 136.59 24.80 o -19 1 3 15.31 17.42 11.70 o -17 1 3 201.54 252.52 25.34 o -15 1 3 63.68 90.31 13.59 o -13 1 3 97.54 120.26 13.71 o -11 1 3 4685.79 5123.87 88.07 o -9 1 3 20.03 17.67 4.60 o -7 1 3 2576.18 2824.38 92.40 o -5 1 3 13924.68 14874.61 248.65 o -3 1 3 850.68 617.77 86.09 o -1 1 3 10436.48 8386.26 1171.90 o 1 1 3 26230.69 27465.84 377.63 o 3 1 3 3750.07 3720.89 87.72 o 5 1 3 549.20 406.32 50.41 o 7 1 3 3794.10 3745.14 74.69 o 9 1 3 1039.12 975.24 32.28 o 11 1 3 138.98 170.74 19.19 o 13 1 3 7.28 19.38 11.24 o 15 1 3 461.44 272.25 63.44 o 17 1 3 70.68 74.87 17.83 o 19 1 3 70.97 110.13 28.01 o 21 1 3 76.63 64.05 23.28 o 23 1 3 20.82 65.80 47.30 o -28 2 3 61.02 61.75 28.95 o -26 2 3 44.90 55.83 21.93 o -24 2 3 11.95 8.52 17.18 o -22 2 3 2.15 8.39 15.51 o -20 2 3 74.05 91.03 21.74 o -18 2 3 757.53 728.30 40.33 o -16 2 3 129.60 151.17 21.11 o -14 2 3 21.42 38.08 10.05 o -12 2 3 2793.57 2799.80 55.22 o -10 2 3 14705.04 16024.18 425.74 o -8 2 3 3079.09 3118.57 80.82 o -6 2 3 6358.01 6665.87 110.83 o -4 2 3 13163.15 14036.19 432.97 o -2 2 3 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