#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016189.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_2016189_Fobs loop_ _publ_author_name 'Collins, Sibrina N.' 'Taylor, Stephen' 'Krause, Jeanette A.' 'Connick, William B.' _publ_section_title ; 2,6-Bis(azaindole)pyridine: reactivity with iron(III) and copper(II) salts ; _journal_coeditor_code GD3124 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m436 _journal_page_last m439 _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 94.726 _cell_angle_gamma 90.000 _cell_length_a 17.3858 _cell_length_b 12.8324 _cell_length_c 8.4011 _exptl_crystal_F_000 1012.00 _reflns_d_resolution_high 0.7490 _[local]_cod_data_source_file gd3124IIIsup4.hkl _[local]_cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' III in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 253.73 _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 6076.86 6920.43 313.07 o 6 0 0 7752.10 9253.86 428.60 o 8 0 0 734.08 484.28 33.71 o 10 0 0 6977.71 6495.59 379.91 o 12 0 0 1324.83 1296.75 88.21 o 14 0 0 3880.95 3733.13 195.19 o 16 0 0 21483.20 18071.19 1694.18 o 18 0 0 4823.12 2987.47 346.71 o 20 0 0 222.12 182.43 24.75 o 22 0 0 1057.41 1052.61 118.97 o 1 1 0 3732.99 4295.41 150.21 o 3 1 0 987.82 1113.58 49.23 o 5 1 0 2955.42 3648.10 133.40 o 7 1 0 47.36 48.64 4.38 o 9 1 0 1001.32 1031.81 41.01 o 11 1 0 147.67 153.16 8.31 o 13 1 0 486.41 506.02 28.06 o 15 1 0 62.69 51.52 5.68 o 17 1 0 669.92 671.58 36.80 o 19 1 0 982.74 873.69 58.57 o 21 1 0 55.29 50.51 10.87 o 23 1 0 0.07 -4.76 9.15 o 2 2 0 7257.53 7860.77 494.08 o 4 2 0 86.84 114.80 13.26 o 6 2 0 9777.49 10170.84 470.30 o 8 2 0 13137.18 13025.86 656.40 o 10 2 0 4962.90 4625.02 232.09 o 12 2 0 2339.47 2182.23 100.32 o 14 2 0 2738.54 2586.21 108.73 o 16 2 0 3927.85 3716.51 156.54 o 18 2 0 464.05 464.14 23.80 o 20 2 0 68.49 69.65 12.58 o 22 2 0 404.81 450.74 37.32 o 1 3 0 17606.19 15979.73 956.86 o 3 3 0 1110.40 1123.18 43.58 o 5 3 0 149.81 203.82 19.62 o 7 3 0 2942.56 3024.54 339.58 o 9 3 0 3249.73 4431.91 317.47 o 11 3 0 12.30 10.35 5.17 o 13 3 0 95.91 105.27 12.04 o 15 3 0 1947.81 1757.20 91.33 o 17 3 0 180.83 166.58 16.84 o 19 3 0 403.95 397.68 23.16 o 21 3 0 26.52 26.78 10.07 o 0 4 0 412.35 431.15 24.58 o 2 4 0 4780.94 5500.68 200.35 o 4 4 0 9039.77 9107.46 342.03 o 6 4 0 9881.47 10435.46 855.58 o 8 4 0 2008.41 1330.41 103.35 o 10 4 0 982.62 704.17 163.43 o 12 4 0 1604.94 1710.95 86.98 o 14 4 0 678.89 648.64 33.20 o 16 4 0 1389.64 1408.48 67.14 o 18 4 0 831.93 735.82 41.91 o 20 4 0 1729.51 1716.07 88.68 o 22 4 0 520.38 472.89 43.63 o 1 5 0 197.96 170.48 11.74 o 3 5 0 5798.30 5828.03 369.89 o 5 5 0 1544.63 1484.28 68.81 o 7 5 0 437.39 415.29 24.50 o 9 5 0 5005.99 4486.11 231.71 o 11 5 0 125.49 170.88 27.24 o 13 5 0 514.56 679.83 104.69 o 15 5 0 508.35 494.40 48.49 o 17 5 0 28.79 28.07 7.17 o 19 5 0 646.51 645.75 37.27 o 21 5 0 171.19 188.52 16.74 o 0 6 0 25772.18 26096.14 2467.43 o 2 6 0 10495.93 11476.54 472.57 o 4 6 0 9358.41 9397.12 424.76 o 6 6 0 3154.45 2627.04 160.99 o 8 6 0 3019.93 2765.95 345.89 o 10 6 0 2723.39 2386.46 442.76 o 12 6 0 1972.51 1806.39 96.20 o 14 6 0 2871.04 2906.18 147.74 o 16 6 0 1620.74 1501.47 106.89 o 18 6 0 2590.27 2273.68 116.05 o 20 6 0 951.99 928.32 61.00 o 1 7 0 3857.54 3957.91 180.85 o 3 7 0 4069.85 4244.03 175.43 o 5 7 0 5540.23 5820.22 224.93 o 7 7 0 409.99 383.97 31.67 o 9 7 0 11.74 10.46 5.63 o 11 7 0 1095.17 923.84 187.78 o 13 7 0 679.58 651.24 37.63 o 15 7 0 139.34 132.83 13.48 o 17 7 0 52.14 43.26 7.88 o 19 7 0 267.53 265.10 21.46 o 21 7 0 377.53 379.24 22.94 o 0 8 0 9304.74 9723.56 577.13 o 2 8 0 6997.95 6383.39 372.81 o 4 8 0 3525.63 3545.90 138.89 o 6 8 0 1598.43 1562.47 58.79 o 8 8 0 2070.44 1968.17 223.89 o 10 8 0 2077.55 1525.68 214.54 o 12 8 0 3051.95 2174.15 386.23 o 14 8 0 4313.22 4206.56 290.70 o 16 8 0 1163.72 1073.77 57.02 o 18 8 0 192.57 193.33 14.57 o 20 8 0 150.28 153.59 13.46 o 1 9 0 1741.67 1562.98 79.22 o 3 9 0 722.83 629.22 30.53 o 5 9 0 1431.99 1357.03 57.38 o 7 9 0 947.92 947.86 47.73 o 9 9 0 1721.84 1738.99 117.17 o 11 9 0 2098.21 2098.01 101.49 o 13 9 0 59.47 59.19 8.81 o 15 9 0 127.88 144.03 13.98 o 17 9 0 608.39 556.07 47.34 o 19 9 0 76.97 79.33 10.12 o 0 10 0 2201.38 2797.43 143.75 o 2 10 0 5762.48 5740.01 235.67 o 4 10 0 1142.34 1102.66 55.23 o 6 10 0 305.38 316.20 14.57 o 8 10 0 598.58 489.03 96.78 o 10 10 0 113.97 132.07 11.48 o 12 10 0 466.42 499.29 58.12 o 14 10 0 2498.71 2589.79 124.93 o 16 10 0 1537.98 1429.15 74.16 o 18 10 0 26.03 35.75 7.53 o 1 11 0 3305.44 3894.75 366.53 o 3 11 0 239.08 222.27 11.39 o 5 11 0 113.06 124.25 8.26 o 7 11 0 31.58 29.41 6.80 o 9 11 0 1355.83 1096.07 68.43 o 11 11 0 660.80 610.81 36.65 o 13 11 0 140.36 119.61 17.89 o 15 11 0 374.53 307.69 44.85 o 17 11 0 732.04 878.89 68.69 o 0 12 0 910.27 1136.33 62.19 o 2 12 0 2427.35 2749.82 102.58 o 4 12 0 547.08 546.32 22.73 o 6 12 0 268.91 232.75 15.32 o 8 12 0 4633.95 3955.82 247.99 o 10 12 0 521.70 487.58 30.25 o 12 12 0 29.73 23.04 7.16 o 14 12 0 1139.45 1011.85 130.29 o 16 12 0 187.81 164.33 22.13 o 1 13 0 1582.61 1550.14 61.56 o 3 13 0 337.25 314.69 28.53 o 5 13 0 747.37 790.10 39.85 o 7 13 0 124.99 132.86 11.83 o 9 13 0 145.76 160.93 18.74 o 11 13 0 514.70 437.26 38.08 o 13 13 0 171.53 192.76 23.85 o 15 13 0 331.25 368.59 33.86 o 0 14 0 1894.52 1971.64 147.97 o 2 14 0 615.78 663.68 33.17 o 4 14 0 568.42 588.82 28.51 o 6 14 0 753.45 686.67 41.71 o 8 14 0 704.76 610.48 49.92 o 10 14 0 539.64 462.90 34.49 o 12 14 0 301.31 312.11 28.69 o 1 15 0 361.41 446.37 22.00 o 3 15 0 960.49 978.59 61.49 o 5 15 0 324.17 413.78 24.68 o 7 15 0 195.75 206.05 15.82 o 9 15 0 15.86 14.47 7.10 o 11 15 0 397.84 368.50 36.24 o 0 16 0 228.62 267.77 25.78 o 2 16 0 570.66 434.59 39.48 o 4 16 0 260.30 288.52 22.67 o 6 16 0 254.65 245.13 21.25 o 8 16 0 333.85 254.11 31.10 o 1 17 0 745.57 574.47 61.39 o -23 1 1 202.76 179.02 17.42 o -21 1 1 789.62 884.78 50.97 o -19 1 1 2927.43 2444.50 311.52 o -17 1 1 916.48 861.18 41.24 o -15 1 1 2934.27 2880.46 144.44 o -13 1 1 3978.66 3904.71 151.25 o -11 1 1 1346.02 1434.66 53.65 o -9 1 1 3018.02 3002.81 127.24 o -7 1 1 10663.54 10606.04 408.22 o -5 1 1 4309.69 4176.60 172.84 o 1 1 1 8249.84 8114.68 310.39 o 3 1 1 8569.67 9274.88 560.97 o 5 1 1 2616.02 2468.89 128.62 o 7 1 1 8759.07 8912.72 347.88 o 9 1 1 14818.65 15316.76 808.81 o 11 1 1 2662.12 2467.53 91.72 o 13 1 1 3512.53 3684.37 165.99 o 15 1 1 5633.38 5702.81 268.89 o 17 1 1 1934.79 1790.69 84.25 o 19 1 1 117.69 96.60 13.65 o 21 1 1 109.73 116.22 20.23 o -22 2 1 198.33 198.62 19.59 o -20 2 1 101.91 89.21 12.52 o -18 2 1 236.66 212.63 14.33 o -16 2 1 546.45 542.80 26.59 o -14 2 1 886.68 999.52 41.43 o -12 2 1 136.51 164.70 8.86 o -10 2 1 92.22 109.62 6.69 o -8 2 1 1023.19 1279.53 45.63 o -6 2 1 27.12 46.87 3.49 o -4 2 1 20454.38 21062.84 1222.28 o -2 2 1 11597.53 12419.71 1740.39 o 0 2 1 3857.17 4521.48 165.70 o 2 2 1 15868.67 14793.95 1382.37 o 4 2 1 2972.68 2779.38 391.33 o 6 2 1 1318.92 1361.78 198.75 o 8 2 1 3453.30 4029.08 207.76 o 10 2 1 96.82 108.69 9.37 o 12 2 1 3397.83 3389.25 167.73 o 14 2 1 22.11 22.59 6.14 o 16 2 1 709.42 661.06 34.41 o 18 2 1 461.75 491.51 36.54 o 20 2 1 4.53 4.18 9.04 o 22 2 1 54.20 56.31 12.90 o -21 3 1 856.07 708.45 223.91 o -19 3 1 1493.67 1425.87 68.68 o -17 3 1 873.75 886.29 44.07 o -15 3 1 1866.33 1671.80 96.77 o -13 3 1 5085.82 5475.63 212.47 o -11 3 1 1838.32 1955.24 120.18 o -9 3 1 1548.21 1453.02 116.87 o -7 3 1 28231.51 24736.35 2429.89 o -5 3 1 9581.05 10586.51 595.26 o -3 3 1 14319.80 18032.29 1430.60 o -1 3 1 4310.32 4233.71 154.81 o 1 3 1 11794.06 12067.91 497.02 o 3 3 1 6903.28 7463.01 320.77 o 5 3 1 231.98 156.68 17.24 o 7 3 1 885.29 603.19 107.35 o 9 3 1 20248.51 20066.33 1082.51 o 11 3 1 3608.56 3181.37 212.49 o 13 3 1 1206.60 1135.10 53.74 o 15 3 1 2878.54 2669.34 159.39 o 17 3 1 406.02 371.41 22.07 o 19 3 1 1078.95 1098.44 63.81 o 21 3 1 224.80 217.59 21.55 o -22 4 1 48.61 45.53 11.16 o -20 4 1 84.99 83.74 10.05 o -18 4 1 272.45 282.34 21.56 o -16 4 1 484.50 480.07 25.70 o -14 4 1 79.41 88.24 8.81 o -12 4 1 9.79 9.46 5.01 o -10 4 1 9.59 17.60 5.17 o -8 4 1 1041.33 1146.88 61.67 o -6 4 1 4748.20 5036.61 230.22 o -4 4 1 13.20 9.55 4.76 o -2 4 1 4869.26 5495.30 195.92 o 0 4 1 358.61 292.37 12.53 o 2 4 1 920.91 951.33 40.32 o 4 4 1 27.84 18.98 3.49 o 6 4 1 20.21 31.73 6.23 o 8 4 1 2533.88 2626.28 209.57 o 10 4 1 1626.04 2008.57 144.13 o 12 4 1 446.74 422.19 82.72 o 14 4 1 11.82 7.76 5.87 o 16 4 1 132.99 115.97 11.19 o 18 4 1 70.54 70.61 9.56 o 20 4 1 34.77 37.74 9.75 o 22 4 1 12.07 28.36 10.95 o -21 5 1 590.07 559.79 44.22 o -19 5 1 1380.25 1343.81 64.97 o -17 5 1 2391.97 2090.70 105.41 o -15 5 1 976.02 1007.71 49.11 o -13 5 1 2938.10 2926.53 147.43 o -11 5 1 1199.99 1206.26 64.95 o -9 5 1 2354.43 2423.78 207.56 o -7 5 1 19194.04 19147.66 1962.48 o -5 5 1 6576.39 5991.36 317.20 o -3 5 1 7024.63 6883.23 287.99 o -1 5 1 20366.20 20089.78 2067.89 o 1 5 1 7338.66 8211.53 335.15 o 3 5 1 9984.33 10588.39 405.02 o 5 5 1 3070.85 2457.54 301.45 o 7 5 1 3338.29 3379.24 179.05 o 9 5 1 11196.18 14171.30 969.03 o 11 5 1 2148.08 2019.84 276.71 o 13 5 1 1928.51 2061.28 109.69 o 15 5 1 3970.55 4159.75 264.19 o 17 5 1 1277.72 1250.79 64.88 o 19 5 1 1004.80 995.73 56.45 o 21 5 1 551.77 598.45 48.90 o -20 6 1 69.48 58.36 8.88 o -18 6 1 38.95 42.76 7.86 o -16 6 1 150.38 150.66 11.83 o -14 6 1 83.87 71.75 8.86 o -12 6 1 65.16 59.91 9.34 o -10 6 1 89.90 91.32 9.40 o -8 6 1 1761.86 1746.62 232.39 o -6 6 1 2246.73 2380.33 103.66 o -4 6 1 88.27 104.18 8.60 o -2 6 1 431.16 351.33 14.68 o 0 6 1 1119.41 1224.81 56.86 o 2 6 1 239.26 255.95 22.41 o 4 6 1 118.11 87.88 5.61 o 6 6 1 317.56 328.83 25.77 o 8 6 1 3270.69 2982.38 483.68 o 10 6 1 152.01 155.06 12.67 o 12 6 1 323.80 305.96 28.55 o 14 6 1 16.52 21.65 6.93 o 16 6 1 14.50 6.04 6.38 o 18 6 1 74.20 72.94 10.42 o 20 6 1 41.45 31.38 8.04 o -21 7 1 423.46 418.64 69.60 o -19 7 1 176.74 198.97 14.95 o -17 7 1 837.63 745.94 41.79 o -15 7 1 3751.11 3626.59 189.59 o -13 7 1 339.89 341.02 20.29 o -11 7 1 6470.07 5075.04 1400.57 o -9 7 1 5163.96 5789.98 301.06 o -7 7 1 657.41 739.10 62.21 o -5 7 1 7190.70 7270.97 1032.14 o -3 7 1 2423.35 1856.26 73.16 o -1 7 1 3542.37 3503.10 131.97 o 1 7 1 15940.71 15950.59 957.58 o 3 7 1 4653.41 4595.32 217.36 o 5 7 1 725.51 471.21 29.17 o 7 7 1 8575.77 9843.76 670.57 o 9 7 1 446.84 441.05 36.85 o 11 7 1 4100.20 3280.27 736.66 o 13 7 1 5693.43 5309.20 847.74 o 15 7 1 244.68 275.64 21.40 o 17 7 1 1599.17 1550.65 106.69 o 19 7 1 328.12 374.72 22.78 o -20 8 1 1.45 6.69 6.43 o -18 8 1 425.84 442.03 33.75 o -16 8 1 19.46 21.09 6.52 o -14 8 1 22.44 15.21 6.02 o -12 8 1 231.49 204.91 15.35 o -10 8 1 148.34 167.44 17.42 o -8 8 1 6.65 9.52 5.26 o -6 8 1 16.69 11.30 4.71 o -4 8 1 2120.52 2226.54 81.98 o -2 8 1 1660.80 1785.30 113.40 o 0 8 1 751.82 821.36 47.31 o 2 8 1 1010.81 1065.03 45.27 o 4 8 1 1200.02 1221.00 50.82 o 6 8 1 182.90 217.31 13.26 o 8 8 1 1465.82 1579.89 76.24 o 10 8 1 21.32 25.28 6.51 o 12 8 1 319.90 350.60 23.00 o 14 8 1 1831.53 1606.54 111.28 o 16 8 1 8.45 5.24 6.31 o 18 8 1 215.39 210.57 15.75 o 20 8 1 353.03 356.94 22.12 o -19 9 1 229.90 216.73 24.41 o -17 9 1 1423.86 1413.79 67.74 o -15 9 1 1337.00 1225.33 65.48 o -13 9 1 264.82 247.58 20.18 o -11 9 1 114.35 125.95 14.22 o -9 9 1 24.06 37.18 7.02 o -7 9 1 1415.53 1510.52 107.19 o -5 9 1 8195.18 9673.75 558.48 o -3 9 1 3064.52 2823.77 110.73 o -1 9 1 2346.11 2122.16 99.73 o 1 9 1 8120.96 7521.15 578.39 o 3 9 1 1147.69 1260.49 50.80 o 5 9 1 353.78 315.33 14.94 o 7 9 1 409.37 418.03 28.89 o 9 9 1 257.19 285.16 21.03 o 11 9 1 5555.71 5272.94 249.61 o 13 9 1 1638.15 1280.24 153.82 o 15 9 1 252.80 277.45 18.75 o 17 9 1 514.21 587.72 38.01 o 19 9 1 619.81 665.76 38.99 o -18 10 1 266.09 278.31 17.76 o -16 10 1 49.96 46.59 7.97 o -14 10 1 110.66 108.72 10.41 o -12 10 1 1721.80 1361.37 184.97 o -10 10 1 5067.79 4691.89 440.92 o -8 10 1 344.12 318.54 30.94 o -6 10 1 533.03 558.49 42.80 o -4 10 1 2242.51 2236.27 168.14 o -2 10 1 4229.47 4462.98 163.09 o 0 10 1 108.26 129.99 9.94 o 2 10 1 202.59 182.71 17.14 o 4 10 1 1450.94 1376.65 67.47 o 6 10 1 3357.82 3692.41 144.32 o 8 10 1 929.55 816.38 57.54 o 10 10 1 47.68 26.49 6.63 o 12 10 1 1828.82 1524.23 126.29 o 14 10 1 1244.55 1199.49 82.11 o 16 10 1 6.91 2.73 6.37 o 18 10 1 43.84 49.54 8.92 o -17 11 1 807.80 722.33 52.90 o -15 11 1 971.62 896.29 45.99 o -13 11 1 510.39 547.79 33.70 o -11 11 1 377.22 437.12 30.69 o -9 11 1 1256.35 1296.33 140.33 o -7 11 1 4107.89 4130.75 453.98 o -5 11 1 5532.51 5584.27 237.13 o -3 11 1 722.96 698.33 32.41 o -1 11 1 564.38 709.72 33.66 o 1 11 1 2046.91 2012.73 80.55 o 3 11 1 285.56 320.24 16.47 o 5 11 1 1244.51 1154.51 46.85 o 7 11 1 2918.76 2820.47 144.69 o 9 11 1 5312.18 4543.23 286.43 o 11 11 1 2965.04 2859.57 151.84 o 13 11 1 239.79 206.66 18.18 o 15 11 1 20.73 25.74 7.54 o 17 11 1 276.34 268.46 19.31 o -16 12 1 47.63 27.54 7.44 o -14 12 1 7.27 10.56 6.61 o -12 12 1 50.32 40.21 8.32 o -10 12 1 127.86 123.97 11.82 o -8 12 1 258.34 285.24 28.46 o -6 12 1 236.87 278.21 19.85 o -4 12 1 2310.88 2081.99 95.26 o -2 12 1 9606.06 8868.96 374.76 o 0 12 1 130.17 113.33 8.01 o 2 12 1 151.88 147.78 9.16 o 4 12 1 711.52 607.04 46.63 o 6 12 1 268.96 291.45 31.77 o 8 12 1 449.64 375.96 30.12 o 10 12 1 471.24 486.21 80.59 o 12 12 1 776.81 789.90 107.61 o 14 12 1 783.98 648.86 70.40 o 16 12 1 497.01 586.04 40.33 o -15 13 1 852.51 893.36 46.66 o -13 13 1 194.37 154.08 13.45 o -11 13 1 810.77 1059.29 59.10 o -9 13 1 662.09 726.06 38.34 o -7 13 1 1843.74 1513.43 98.81 o -5 13 1 1873.35 2454.70 117.88 o -3 13 1 763.95 726.42 31.37 o -1 13 1 3648.54 3573.24 147.47 o 1 13 1 3091.74 3219.62 145.21 o 3 13 1 532.32 609.44 29.00 o 5 13 1 267.49 255.29 23.45 o 7 13 1 2466.75 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