#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/40/2224015.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_2224015_Fobs loop_ _publ_author_name 'Qiao, Yanling' 'Cui, Jichun' 'Ding, Longhua' 'Yin, Handong' _publ_section_title ; 2,2'-[Pyridine-2,6-diylbis(carbonylhydrazono)]dipropanoic acid N,N-dimethylformamide disolvate ; _journal_coeditor_code SJ2660 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2652 _journal_volume 65 _journal_year 2009 _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 107.684 _cell_angle_gamma 90.000 _cell_length_a 19.5743 _cell_length_b 10.4041 _cell_length_c 11.7924 _exptl_crystal_F_000 1016.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file sj2660Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090511d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 542.16 _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 5256.47 5235.85 52.72 o 4 0 0 60.11 31.79 7.06 o 6 0 0 9269.66 9939.17 106.74 o 8 0 0 2183.38 1875.25 39.99 o 10 0 0 3124.35 2796.09 55.10 o 12 0 0 323.74 332.08 26.85 o 14 0 0 1019.69 919.19 37.75 o 16 0 0 62.30 47.79 20.75 o 18 0 0 117.05 46.27 28.32 o 20 0 0 15.95 -5.48 44.46 o 22 0 0 2.35 -66.20 44.13 o 1 1 0 622.18 595.40 18.85 o 3 1 0 129.63 140.10 8.43 o 5 1 0 68498.39 68354.02 421.25 o 7 1 0 1152.18 998.79 26.29 o 9 1 0 2968.42 2883.98 37.86 o 11 1 0 410.77 414.66 18.07 o 13 1 0 364.21 436.75 22.33 o 15 1 0 39.34 54.57 14.09 o 17 1 0 0.03 -9.65 17.02 o 19 1 0 13.29 -1.62 23.84 o 21 1 0 75.57 42.21 60.56 o 0 2 0 74.66 36.22 11.11 o 2 2 0 4149.42 4086.64 65.86 o 4 2 0 8646.46 8553.43 120.27 o 6 2 0 1237.37 1332.12 28.25 o 8 2 0 367.40 375.80 14.66 o 10 2 0 113.94 109.96 13.03 o 12 2 0 141.12 167.89 17.27 o 14 2 0 2.54 3.59 12.54 o 16 2 0 2083.54 2024.59 53.41 o 18 2 0 99.95 71.83 22.33 o 20 2 0 0.00 0.70 25.43 o 1 3 0 21.66 23.67 5.89 o 3 3 0 35.65 37.44 15.14 o 5 3 0 228.81 307.81 26.42 o 7 3 0 601.35 480.99 17.32 o 9 3 0 5.03 10.72 11.74 o 11 3 0 4503.65 4600.77 66.47 o 13 3 0 51.49 32.42 17.83 o 15 3 0 51.30 31.52 19.86 o 17 3 0 302.70 299.09 65.11 o 19 3 0 47.34 25.35 32.46 o 21 3 0 94.50 16.75 52.83 o 0 4 0 93.04 74.26 13.00 o 2 4 0 433.74 390.81 14.19 o 4 4 0 2437.62 2396.78 60.74 o 6 4 0 23.90 45.28 17.65 o 8 4 0 655.17 610.61 35.99 o 10 4 0 958.10 868.70 41.49 o 12 4 0 0.03 -19.29 12.86 o 14 4 0 28.60 32.66 20.62 o 16 4 0 12.71 8.87 22.22 o 18 4 0 88.87 108.02 29.49 o 20 4 0 8.61 23.99 35.04 o 1 5 0 20886.78 22106.76 191.84 o 3 5 0 69.03 94.43 11.22 o 5 5 0 102.48 63.98 24.48 o 7 5 0 553.80 585.89 36.67 o 9 5 0 3.19 -14.08 22.39 o 11 5 0 71.88 60.20 27.38 o 13 5 0 299.87 310.28 53.32 o 15 5 0 62.63 54.27 23.50 o 17 5 0 1.09 -12.53 29.00 o 19 5 0 2.55 -38.68 25.78 o 0 6 0 108.84 138.90 43.97 o 2 6 0 1.98 -11.73 7.85 o 4 6 0 2789.97 2739.25 61.84 o 6 6 0 161.27 120.78 35.11 o 8 6 0 5.58 -12.95 14.94 o 10 6 0 47.14 49.73 24.29 o 12 6 0 191.00 204.35 58.31 o 14 6 0 31.14 9.54 19.57 o 16 6 0 160.60 76.39 27.55 o 18 6 0 2.07 -13.06 25.27 o 1 7 0 423.04 365.25 24.21 o 3 7 0 145.24 135.79 20.98 o 5 7 0 110.36 109.56 21.33 o 7 7 0 343.09 444.87 44.94 o 9 7 0 648.68 612.97 44.51 o 11 7 0 2.28 -15.70 23.22 o 13 7 0 199.20 240.39 43.75 o 15 7 0 1196.78 1405.47 59.45 o 17 7 0 992.28 942.86 51.84 o 0 8 0 1319.58 1279.40 52.56 o 2 8 0 578.23 494.93 34.38 o 4 8 0 612.25 562.68 34.33 o 6 8 0 90.10 58.11 24.40 o 8 8 0 19.19 5.37 17.58 o 10 8 0 781.17 759.06 53.04 o 12 8 0 990.49 989.04 145.29 o 14 8 0 237.89 213.95 46.55 o 16 8 0 113.89 140.56 33.17 o 1 9 0 393.95 315.34 43.57 o 3 9 0 805.98 655.14 39.61 o 5 9 0 16.88 -4.26 18.75 o 7 9 0 749.26 704.54 40.84 o 9 9 0 792.82 859.53 45.43 o 11 9 0 67.50 45.92 23.84 o 13 9 0 50.66 45.69 35.36 o 15 9 0 1.63 -3.74 36.48 o 0 10 0 16.48 -0.32 31.57 o 2 10 0 1386.50 1200.30 152.21 o 4 10 0 82.43 115.32 34.28 o 6 10 0 123.75 83.08 25.62 o 8 10 0 93.02 72.27 26.96 o 10 10 0 2.45 15.17 23.60 o 12 10 0 20.82 -1.51 24.34 o 1 11 0 6.23 -13.16 25.16 o 3 11 0 28.55 -5.75 26.68 o 5 11 0 113.04 30.25 28.47 o 7 11 0 592.65 646.16 76.29 o 9 11 0 16.44 6.46 25.43 o 0 12 0 33.54 2.26 43.17 o 2 12 0 16.42 -38.66 25.77 o 4 12 0 3.31 -18.02 27.88 o -21 1 1 9.13 -0.71 38.01 o -19 1 1 25.14 57.01 19.49 o -17 1 1 52.20 18.81 13.80 o -15 1 1 76.56 48.26 13.57 o -13 1 1 370.91 417.25 21.88 o -11 1 1 4191.33 4578.31 53.63 o -9 1 1 309.02 279.06 17.90 o -7 1 1 1461.76 1436.04 22.72 o -5 1 1 9494.33 9110.65 74.93 o -3 1 1 122.40 157.78 8.44 o -1 1 1 22511.63 22827.70 202.26 o 1 1 1 1349.46 1340.42 15.77 o 3 1 1 702.06 867.91 15.32 o 5 1 1 53164.84 52791.03 318.46 o 7 1 1 619.79 572.29 15.04 o 9 1 1 3386.60 3398.18 42.17 o 11 1 1 1073.48 1004.88 24.49 o 13 1 1 27.73 22.73 11.13 o 15 1 1 735.26 741.30 28.48 o 17 1 1 30.74 6.37 21.81 o 19 1 1 0.08 -21.36 23.65 o 21 1 1 36.67 -21.04 35.85 o -22 2 1 8.17 -40.27 43.17 o -20 2 1 11.44 -19.86 26.39 o -18 2 1 247.64 264.33 28.88 o -16 2 1 45.66 14.49 14.55 o -14 2 1 1015.50 1056.90 28.19 o -12 2 1 412.97 362.68 19.95 o -10 2 1 61.40 40.34 9.58 o -8 2 1 1510.45 1610.55 31.51 o -6 2 1 2942.98 2983.14 47.00 o -4 2 1 1.83 -3.07 5.02 o -2 2 1 2200.32 2098.17 32.17 o 0 2 1 3281.28 3336.15 82.30 o 2 2 1 14181.49 14600.77 176.84 o 4 2 1 2256.28 2245.00 34.28 o 6 2 1 815.25 639.65 16.66 o 8 2 1 291.22 335.22 17.71 o 10 2 1 2863.82 2755.03 43.84 o 12 2 1 189.08 241.01 19.90 o 14 2 1 12.18 -10.60 14.52 o 16 2 1 24.69 19.47 17.59 o 18 2 1 79.56 66.92 26.76 o 20 2 1 7.96 -5.86 26.19 o -21 3 1 1.70 -37.05 43.81 o -19 3 1 150.51 91.94 36.86 o -17 3 1 84.31 67.13 27.97 o -15 3 1 85.27 48.39 39.16 o -13 3 1 683.19 772.93 36.02 o -11 3 1 2955.40 2974.72 51.20 o -9 3 1 74.30 82.82 12.33 o -7 3 1 2599.82 2525.74 44.04 o -5 3 1 1325.50 1378.42 28.04 o -3 3 1 172.84 164.24 10.91 o -1 3 1 1172.71 1410.48 28.40 o 1 3 1 919.19 842.60 18.37 o 3 3 1 2344.41 2179.70 52.26 o 5 3 1 254.39 332.48 24.46 o 7 3 1 11.72 0.98 10.17 o 9 3 1 8.15 15.88 13.43 o 11 3 1 1.08 -6.06 12.67 o 13 3 1 2.88 -7.06 14.31 o 15 3 1 156.77 125.03 29.01 o 17 3 1 203.83 207.75 34.64 o 19 3 1 28.81 -37.93 34.79 o -20 4 1 3.42 -12.50 29.63 o -18 4 1 6.98 -19.82 21.44 o -16 4 1 2.96 -25.33 16.89 o -14 4 1 2.69 -7.59 17.86 o -12 4 1 2.99 2.42 14.47 o -10 4 1 1202.89 1163.00 61.69 o -8 4 1 750.04 794.53 23.47 o -6 4 1 710.68 623.80 18.64 o -4 4 1 738.69 831.84 23.52 o -2 4 1 97.16 80.29 10.88 o 0 4 1 1133.33 1031.46 23.50 o 2 4 1 1609.19 1608.56 28.45 o 4 4 1 3201.88 3209.93 94.23 o 6 4 1 1764.14 1634.22 69.26 o 8 4 1 334.37 287.80 33.02 o 10 4 1 6.13 4.29 13.98 o 12 4 1 41.64 22.24 19.37 o 14 4 1 45.71 31.30 23.63 o 16 4 1 71.66 64.21 23.68 o 18 4 1 7.27 -23.18 28.13 o 20 4 1 1.60 -43.17 34.17 o -19 5 1 0.23 -22.03 30.87 o -17 5 1 42.03 21.68 24.51 o -15 5 1 53.23 70.58 23.26 o -13 5 1 6.16 1.63 16.68 o -11 5 1 11.57 0.47 19.70 o -9 5 1 37.37 26.11 17.87 o -7 5 1 169.15 155.95 26.08 o -5 5 1 1254.05 1339.57 31.21 o -3 5 1 94.28 132.11 23.17 o -1 5 1 37.37 35.61 10.65 o 1 5 1 1204.47 1220.28 28.26 o 3 5 1 206.07 279.06 17.88 o 5 5 1 11.48 9.24 14.10 o 7 5 1 235.00 242.30 31.32 o 9 5 1 165.25 167.15 30.13 o 11 5 1 0.06 -13.24 15.73 o 13 5 1 0.94 -0.78 18.58 o 15 5 1 0.70 -13.45 19.62 o 17 5 1 25.86 2.72 24.62 o 19 5 1 19.37 -28.33 33.07 o -18 6 1 2.40 -11.13 29.32 o -16 6 1 13.74 21.84 22.63 o -14 6 1 0.00 28.24 20.27 o -12 6 1 13.14 -14.99 19.25 o -10 6 1 457.48 591.63 105.66 o -8 6 1 112.80 184.76 31.70 o -6 6 1 945.11 990.29 47.41 o -4 6 1 723.54 603.19 39.45 o -2 6 1 367.56 393.43 20.08 o 0 6 1 2136.87 2432.66 44.97 o 2 6 1 1612.88 1536.03 33.79 o 4 6 1 2120.01 2190.96 55.24 o 6 6 1 1337.73 1431.92 45.77 o 8 6 1 37.76 24.65 20.92 o 10 6 1 579.61 628.00 48.38 o 12 6 1 31.83 13.01 19.67 o 14 6 1 2.85 -21.14 19.53 o 16 6 1 3.56 -12.84 22.86 o 18 6 1 1.25 -18.56 34.12 o -17 7 1 179.03 179.76 47.69 o -15 7 1 675.35 826.57 48.55 o -13 7 1 20.19 19.65 26.88 o -11 7 1 88.43 83.66 40.59 o -9 7 1 14.61 3.60 21.09 o -7 7 1 89.73 130.99 34.15 o -5 7 1 27.74 24.36 14.73 o -3 7 1 439.68 477.83 38.02 o -1 7 1 531.95 515.30 23.04 o 1 7 1 1407.83 1371.60 35.52 o 3 7 1 1910.04 1757.66 52.18 o 5 7 1 174.53 178.52 24.47 o 7 7 1 114.24 121.24 41.56 o 9 7 1 0.02 -3.41 20.84 o 11 7 1 37.92 -7.46 23.37 o 13 7 1 0.96 -1.27 21.69 o 15 7 1 5.58 -14.30 23.88 o 17 7 1 5.65 23.52 28.51 o -16 8 1 406.63 497.59 48.30 o -14 8 1 129.56 107.03 38.57 o -12 8 1 1352.47 1410.13 72.66 o -10 8 1 1321.48 1270.65 66.50 o -8 8 1 1068.64 995.34 56.68 o -6 8 1 17.44 -16.66 15.19 o -4 8 1 64.30 57.24 19.84 o -2 8 1 96.15 130.81 28.93 o 0 8 1 316.12 379.52 44.88 o 2 8 1 396.98 431.16 38.68 o 4 8 1 290.74 310.31 34.07 o 6 8 1 45.03 26.67 18.33 o 8 8 1 324.28 305.58 35.02 o 10 8 1 8.40 -13.78 18.78 o 12 8 1 229.25 246.76 45.54 o 14 8 1 256.91 291.75 39.90 o 16 8 1 327.85 325.28 49.11 o -15 9 1 53.00 72.35 40.15 o -13 9 1 0.16 -33.93 27.66 o -11 9 1 66.26 39.25 31.35 o -9 9 1 30.42 10.34 20.69 o -7 9 1 481.37 621.35 75.34 o -5 9 1 503.82 517.96 42.81 o -3 9 1 724.00 710.51 38.61 o -1 9 1 31.09 24.61 23.91 o 1 9 1 332.85 270.68 80.70 o 3 9 1 222.61 164.85 27.54 o 5 9 1 76.83 62.14 22.54 o 7 9 1 212.69 184.08 29.19 o 9 9 1 70.01 60.28 24.82 o 11 9 1 86.57 92.50 45.26 o 13 9 1 0.04 -11.07 31.31 o -12 10 1 101.68 174.01 34.36 o -10 10 1 1.29 -5.05 21.64 o -8 10 1 204.22 226.43 35.61 o -6 10 1 55.96 50.55 22.68 o -4 10 1 263.20 267.56 45.56 o -2 10 1 279.08 199.73 39.97 o 0 10 1 47.97 21.35 25.34 o 2 10 1 32.03 13.82 25.73 o 4 10 1 28.23 40.79 22.24 o 6 10 1 247.28 208.70 33.95 o 8 10 1 8.89 13.14 22.12 o 10 10 1 1.38 -6.62 30.79 o 12 10 1 32.04 26.23 36.30 o -9 11 1 0.00 -11.30 24.07 o -7 11 1 218.05 241.63 47.83 o -5 11 1 43.65 13.69 31.73 o -3 11 1 60.77 61.41 31.77 o -1 11 1 5.50 -23.73 24.09 o 1 11 1 14.29 20.95 27.90 o 3 11 1 201.76 147.08 38.13 o 5 11 1 16.26 17.24 27.28 o 7 11 1 17.54 7.97 24.91 o 9 11 1 64.81 76.51 30.27 o -4 12 1 18.38 7.36 32.33 o -2 12 1 170.92 117.83 40.29 o 0 12 1 6.21 2.23 29.75 o 2 12 1 85.43 77.46 37.08 o 4 12 1 18.75 28.22 33.34 o -20 0 2 4.07 13.81 25.36 o -18 0 2 9.37 -9.01 17.83 o -16 0 2 135.59 127.63 24.23 o -14 0 2 485.44 461.33 31.48 o -12 0 2 53.74 29.24 13.70 o -10 0 2 1169.56 1172.42 33.93 o -8 0 2 1616.18 1517.29 43.12 o -6 0 2 10187.96 10596.90 178.30 o -4 0 2 5181.54 4822.03 74.86 o -2 0 2 15187.63 15317.70 250.31 o 0 0 2 193.47 200.15 20.46 o 2 0 2 2265.07 2210.01 91.49 o 4 0 2 293939.25 305377.50 8920.52 o 6 0 2 8127.40 8152.37 94.54 o 8 0 2 23.15 -1.30 9.09 o 10 0 2 11.98 40.71 14.61 o 12 0 2 68.87 62.96 17.30 o 14 0 2 449.83 393.37 43.49 o 16 0 2 76.78 39.67 30.76 o 18 0 2 100.26 51.87 52.51 o 20 0 2 9.09 -23.52 49.29 o -21 1 2 44.28 14.07 23.30 o -19 1 2 28.39 22.05 18.66 o -17 1 2 210.26 210.81 20.63 o -15 1 2 105.44 92.01 14.80 o -13 1 2 37.42 39.65 10.86 o -11 1 2 78.45 74.70 10.83 o -9 1 2 2795.87 2815.70 37.24 o -7 1 2 24.21 13.65 6.16 o -5 1 2 10151.87 10185.05 82.34 o -3 1 2 636.01 666.51 22.47 o -1 1 2 38514.42 39030.68 631.25 o 1 1 2 0.30 4.11 4.32 o 3 1 2 956.41 889.39 17.11 o 5 1 2 7.80 -5.32 6.05 o 7 1 2 887.69 874.51 25.43 o 9 1 2 17096.14 17780.41 179.09 o 11 1 2 20.69 2.48 8.98 o 13 1 2 151.17 149.44 18.48 o 15 1 2 126.63 93.63 21.89 o 17 1 2 39.36 -3.05 31.17 o 19 1 2 0.16 -30.36 24.04 o -22 2 2 81.62 95.79 75.70 o -20 2 2 14.99 -28.31 27.55 o -18 2 2 270.19 276.13 49.52 o -16 2 2 9.16 -6.18 16.09 o -14 2 2 275.85 300.35 22.54 o -12 2 2 5061.28 5309.94 67.17 o -10 2 2 9.87 3.11 9.14 o -8 2 2 1516.77 1466.50 29.68 o -6 2 2 3979.44 4054.91 59.83 o -4 2 2 273.17 258.88 15.06 o -2 2 2 86.70 72.81 9.47 o 0 2 2 10500.27 10152.62 229.97 o 2 2 2 522.20 434.75 14.27 o 4 2 2 2.52 0.56 5.62 o 6 2 2 1155.19 1217.44 24.37 o 8 2 2 403.37 402.74 20.98 o 10 2 2 945.24 987.58 30.71 o 12 2 2 21.42 21.60 12.92 o 14 2 2 575.10 631.59 46.05 o 16 2 2 20.84 4.08 21.59 o 18 2 2 8.89 13.17 35.30 o 20 2 2 435.23 387.08 49.39 o -21 3 2 11.11 -34.09 32.21 o -19 3 2 48.98 40.31 69.10 o -17 3 2 327.35 313.65 79.98 o -15 3 2 165.57 148.18 26.35 o -13 3 2 2018.57 2095.54 45.80 o -11 3 2 250.33 263.68 20.41 o -9 3 2 659.39 695.56 26.38 o -7 3 2 14928.59 15850.43 167.18 o -5 3 2 4942.00 5003.70 68.56 o -3 3 2 2581.97 2406.67 50.13 o -1 3 2 183.66 196.27 13.36 o 1 3 2 4765.15 5234.32 96.62 o 3 3 2 100.05 118.77 9.65 o 5 3 2 56.66 53.94 14.76 o 7 3 2 1151.98 1183.40 25.14 o 9 3 2 6.80 -5.44 8.89 o 11 3 2 0.32 -17.47 13.33 o 13 3 2 245.28 303.62 29.12 o 15 3 2 526.02 645.04 69.27 o 17 3 2 0.04 -1.47 23.09 o 19 3 2 27.14 -0.44 27.19 o -20 4 2 90.81 78.84 35.49 o -18 4 2 21.32 18.69 30.23 o -16 4 2 7.44 -26.05 17.37 o -14 4 2 103.61 75.58 21.07 o -12 4 2 8.50 -0.58 14.40 o -10 4 2 173.03 189.24 19.49 o -8 4 2 74.35 97.92 20.96 o -6 4 2 3661.27 3679.05 59.21 o -4 4 2 5441.44 5810.35 78.78 o -2 4 2 6138.49 6118.93 173.71 o 0 4 2 3877.90 3914.29 125.31 o 2 4 2 551.21 512.91 16.34 o 4 4 2 6.71 -1.83 5.40 o 6 4 2 78.38 74.65 33.02 o 8 4 2 715.34 813.45 43.65 o 10 4 2 772.80 742.71 34.77 o 12 4 2 1.68 -0.80 16.97 o 14 4 2 82.38 87.84 30.32 o 16 4 2 0.06 2.91 27.72 o 18 4 2 2.64 -40.99 27.32 o -21 5 2 18.09 -23.07 32.61 o -19 5 2 2.93 69.61 35.88 o -17 5 2 38.14 67.30 32.43 o -15 5 2 13.81 -13.43 17.66 o -13 5 2 107.89 52.08 20.42 o -11 5 2 16.07 -5.95 18.64 o -9 5 2 423.51 553.12 41.87 o -7 5 2 307.39 410.35 33.35 o -5 5 2 282.47 314.34 19.23 o -3 5 2 770.58 938.14 38.58 o -1 5 2 212.49 202.30 16.00 o 1 5 2 0.53 -10.32 6.88 o 3 5 2 3154.29 3268.34 47.28 o 5 5 2 14981.72 15609.82 305.15 o 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