#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016188.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_2016188_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 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.312 _cell_angle_gamma 90.000 _cell_length_a 6.6695 _cell_length_b 23.2657 _cell_length_c 13.3959 _exptl_crystal_F_000 1028.00 _reflns_d_resolution_high 0.8313 _[local]_cod_data_source_file gd3124IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' II in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 383.99 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 147448.86 129588.09 4324.32 o 4 0 0 18752.64 19101.67 384.49 o 6 0 0 835.52 877.27 42.64 o 1 1 0 5.71 7.00 2.24 o 2 1 0 2901.51 3219.88 39.74 o 3 1 0 32.45 42.93 8.33 o 4 1 0 4083.38 3828.79 66.74 o 5 1 0 333.24 321.04 12.60 o 6 1 0 314.41 301.10 20.07 o 7 1 0 0.60 3.01 11.85 o 0 2 0 1348.03 1364.29 29.86 o 1 2 0 21741.61 21024.77 231.34 o 2 2 0 2627.09 2937.86 36.84 o 3 2 0 3749.96 3805.50 62.06 o 4 2 0 1238.41 1236.64 35.23 o 5 2 0 542.81 552.85 15.56 o 6 2 0 160.47 153.04 14.62 o 7 2 0 776.32 722.18 26.53 o 1 3 0 324.84 323.39 6.91 o 2 3 0 12935.46 13596.99 152.66 o 3 3 0 1124.85 1111.69 25.32 o 4 3 0 1391.61 1464.25 34.11 o 5 3 0 519.76 489.89 16.62 o 6 3 0 188.94 164.84 15.14 o 7 3 0 125.58 125.06 17.90 o 0 4 0 12758.71 12808.34 201.05 o 1 4 0 40982.68 40032.26 440.67 o 2 4 0 22.74 38.20 4.27 o 3 4 0 8995.14 9415.26 122.48 o 4 4 0 1977.58 1952.30 41.77 o 5 4 0 2050.31 2093.10 33.56 o 6 4 0 1213.62 1189.05 34.66 o 7 4 0 63.40 61.73 14.87 o 1 5 0 612.42 636.97 11.34 o 2 5 0 637.12 645.51 14.80 o 3 5 0 4923.44 4979.97 69.97 o 4 5 0 39.14 43.09 9.88 o 5 5 0 7.03 6.66 7.96 o 6 5 0 1568.76 1503.28 35.58 o 7 5 0 38.96 32.03 25.95 o 0 6 0 5758.35 5805.18 95.29 o 1 6 0 1784.27 2021.03 27.13 o 2 6 0 877.50 868.39 22.47 o 3 6 0 2747.79 2827.09 44.81 o 4 6 0 5200.81 5095.28 88.98 o 5 6 0 352.27 333.07 13.61 o 6 6 0 479.17 467.96 21.86 o 7 6 0 1114.28 1092.72 36.72 o 1 7 0 8428.36 8348.93 104.02 o 2 7 0 98.39 107.97 7.65 o 3 7 0 856.13 851.56 24.82 o 4 7 0 3.38 7.53 10.23 o 5 7 0 237.43 238.88 14.84 o 6 7 0 339.22 334.68 20.33 o 7 7 0 46.15 48.33 17.87 o 0 8 0 9.92 6.29 10.86 o 1 8 0 182.74 205.65 8.69 o 2 8 0 812.66 821.03 17.60 o 3 8 0 3861.02 3791.55 57.84 o 4 8 0 354.55 324.35 13.66 o 5 8 0 256.49 253.99 15.32 o 6 8 0 12.98 1.97 10.24 o 7 8 0 336.15 390.46 42.48 o 1 9 0 2783.38 2910.36 43.64 o 2 9 0 867.75 870.67 19.72 o 3 9 0 2019.94 2154.69 43.73 o 4 9 0 74.00 79.18 8.85 o 5 9 0 911.57 895.98 29.03 o 6 9 0 128.18 121.84 12.86 o 7 9 0 92.42 52.04 17.74 o 0 10 0 93.23 66.72 18.47 o 1 10 0 2356.53 2931.66 58.64 o 2 10 0 1685.07 1554.80 29.15 o 3 10 0 6497.09 6994.30 110.73 o 4 10 0 1137.79 1143.69 24.82 o 5 10 0 554.28 550.20 24.25 o 6 10 0 449.16 442.29 19.24 o 7 10 0 48.76 30.34 17.58 o 1 11 0 7773.81 7478.30 130.70 o 2 11 0 19.24 15.66 7.88 o 3 11 0 124.76 125.03 22.39 o 4 11 0 83.96 55.18 10.96 o 5 11 0 80.39 74.65 12.00 o 6 11 0 251.00 278.57 15.85 o 0 12 0 137.52 108.01 14.83 o 1 12 0 85.30 91.03 10.40 o 2 12 0 1181.20 1034.83 28.52 o 3 12 0 786.81 625.99 17.51 o 4 12 0 35.17 30.79 10.64 o 5 12 0 1541.09 1567.93 50.09 o 6 12 0 271.56 284.01 17.37 o 1 13 0 736.57 771.62 35.05 o 2 13 0 659.84 717.74 30.09 o 3 13 0 30.93 50.98 8.20 o 4 13 0 1557.00 1555.47 36.56 o 5 13 0 1691.67 1666.40 56.92 o 6 13 0 1.82 3.50 10.94 o 0 14 0 10005.10 10179.95 259.60 o 1 14 0 5822.33 5690.25 94.74 o 2 14 0 2276.49 2355.02 97.80 o 3 14 0 1903.74 1818.80 40.35 o 4 14 0 127.88 130.78 20.72 o 5 14 0 441.54 447.97 28.80 o 6 14 0 41.72 34.30 12.03 o 1 15 0 69.26 73.20 11.88 o 2 15 0 1.22 -0.84 7.33 o 3 15 0 529.47 512.41 19.00 o 4 15 0 113.93 124.38 14.39 o 5 15 0 2.38 10.14 11.96 o 6 15 0 557.28 555.02 20.86 o 0 16 0 1385.84 1276.03 30.87 o 1 16 0 482.81 442.52 14.61 o 2 16 0 5795.69 5625.37 60.24 o 3 16 0 152.25 160.33 13.68 o 4 16 0 73.80 92.85 14.25 o 5 16 0 535.03 558.82 24.95 o 6 16 0 35.34 20.29 11.29 o 1 17 0 0.24 1.09 7.06 o 2 17 0 3054.11 2949.31 38.44 o 3 17 0 27.55 37.29 10.21 o 4 17 0 107.79 84.60 21.42 o 5 17 0 6.32 13.38 10.82 o 6 17 0 521.19 549.28 25.75 o 0 18 0 727.09 657.75 23.80 o 1 18 0 160.08 153.94 10.42 o 2 18 0 3642.44 3699.83 52.96 o 3 18 0 629.29 637.58 21.16 o 4 18 0 314.38 347.09 18.00 o 5 18 0 400.31 426.44 36.87 o 6 18 0 3.39 -12.59 12.59 o 1 19 0 581.16 543.42 20.83 o 2 19 0 1390.78 1348.11 29.29 o 3 19 0 776.10 791.78 22.79 o 4 19 0 121.36 118.60 13.01 o 5 19 0 133.16 129.55 13.04 o 0 20 0 411.13 393.49 25.95 o 1 20 0 1767.37 1778.08 35.79 o 2 20 0 690.97 625.86 25.27 o 3 20 0 1366.33 1305.95 28.83 o 4 20 0 694.03 751.07 22.63 o 5 20 0 47.54 56.78 10.77 o 1 21 0 88.93 86.60 12.00 o 2 21 0 170.18 160.43 15.04 o 3 21 0 11.07 19.33 9.59 o 4 21 0 401.43 389.21 19.42 o 5 21 0 90.31 106.24 12.31 o 0 22 0 651.25 587.23 41.89 o 1 22 0 292.90 270.90 15.73 o 2 22 0 270.13 313.57 18.12 o 3 22 0 159.47 126.85 12.72 o 4 22 0 28.95 37.04 9.89 o 1 23 0 295.96 349.20 25.46 o 2 23 0 0.49 1.84 9.54 o 3 23 0 30.74 55.52 11.94 o 4 23 0 22.56 38.49 10.03 o 0 24 0 120.14 180.73 18.58 o 1 24 0 278.48 294.51 15.22 o 2 24 0 2.32 7.88 9.30 o 3 24 0 34.44 46.69 11.08 o 4 24 0 159.68 154.71 23.52 o 1 25 0 450.00 469.12 18.72 o 2 25 0 32.95 48.95 15.19 o 3 25 0 142.71 169.80 17.68 o 0 26 0 2154.60 2102.79 55.17 o 1 26 0 8.70 -0.22 8.49 o 2 26 0 561.32 569.91 20.11 o 1 27 0 121.23 124.47 10.46 o 2 27 0 32.40 24.49 12.80 o -7 0 1 165.37 175.88 31.00 o -5 0 1 1557.82 1553.52 34.91 o -3 0 1 327.37 372.57 21.23 o -1 0 1 147.00 111.96 5.80 o 1 0 1 335.07 362.05 10.29 o 3 0 1 28.07 27.80 9.34 o 5 0 1 503.49 463.82 46.16 o 7 0 1 36.04 22.67 16.71 o -7 1 1 364.83 374.79 27.59 o -6 1 1 1063.13 955.05 28.60 o -5 1 1 279.85 265.65 11.60 o -4 1 1 27340.25 28405.75 396.79 o -3 1 1 853.80 863.87 21.67 o -2 1 1 72413.77 71241.68 862.48 o -1 1 1 9018.80 9318.24 121.15 o 0 1 1 2716.04 2539.63 29.80 o 1 1 1 2092.56 2252.58 27.66 o 2 1 1 404.73 451.55 10.20 o 3 1 1 2201.90 2116.02 39.03 o 4 1 1 3372.61 3395.98 61.09 o 5 1 1 186.60 154.54 12.39 o 6 1 1 458.60 425.24 22.66 o 7 1 1 249.18 272.62 18.55 o -7 2 1 3.84 15.07 13.45 o -6 2 1 171.24 161.28 17.09 o -5 2 1 293.02 274.02 13.65 o -4 2 1 4223.87 4221.73 72.38 o -3 2 1 6.64 6.30 6.04 o -2 2 1 23799.66 25045.34 304.15 o -1 2 1 4.48 2.10 2.16 o 0 2 1 94.47 92.76 6.66 o 1 2 1 247.39 272.76 6.61 o 2 2 1 399.12 510.27 10.96 o 3 2 1 1203.92 1177.08 22.81 o 4 2 1 1024.61 1048.77 28.32 o 5 2 1 498.71 465.71 18.37 o 6 2 1 142.75 121.66 18.58 o 7 2 1 0.91 11.27 11.61 o -7 3 1 528.58 536.89 27.03 o -6 3 1 2522.09 2495.74 47.26 o -5 3 1 3.11 2.98 6.80 o -4 3 1 1470.88 1500.12 34.74 o -3 3 1 2406.45 2729.17 55.68 o -2 3 1 3377.26 3408.96 46.89 o -1 3 1 544.96 558.70 9.35 o 0 3 1 11794.69 11581.86 288.02 o 1 3 1 4202.87 4545.50 58.18 o 2 3 1 2297.56 2685.69 35.22 o 3 3 1 412.87 400.59 13.11 o 4 3 1 5731.24 5531.55 90.53 o 5 3 1 17.37 5.67 8.71 o 6 3 1 26.17 37.85 12.61 o 7 3 1 1083.25 1206.84 33.63 o -7 4 1 35.96 49.01 15.98 o -6 4 1 63.57 58.93 12.17 o -5 4 1 163.82 158.91 9.36 o -4 4 1 1560.27 1509.18 35.11 o -3 4 1 195.07 205.10 15.34 o -2 4 1 26.50 25.12 3.94 o -1 4 1 2040.78 2125.63 29.31 o 0 4 1 5582.78 5435.10 90.38 o 1 4 1 426.96 432.71 10.82 o 2 4 1 6500.18 7021.69 82.51 o 3 4 1 8231.81 8578.18 112.80 o 4 4 1 224.53 236.29 15.38 o 5 4 1 3.21 7.15 9.40 o 6 4 1 363.41 325.77 31.19 o 7 4 1 89.98 104.26 14.90 o -7 5 1 386.96 383.77 24.37 o -6 5 1 81.48 81.11 13.34 o -5 5 1 49.06 40.66 7.54 o -4 5 1 269.40 259.28 15.71 o -3 5 1 1533.20 1403.73 26.34 o -2 5 1 3583.03 3727.33 46.42 o -1 5 1 1256.40 1367.31 24.67 o 0 5 1 185.41 146.94 8.37 o 1 5 1 1580.60 1648.53 23.08 o 2 5 1 850.89 823.85 15.38 o 3 5 1 8497.27 8608.49 113.79 o 4 5 1 2368.82 2401.15 84.19 o 5 5 1 1112.30 1052.75 24.85 o 6 5 1 89.18 84.01 20.61 o 7 5 1 572.96 605.19 25.10 o -7 6 1 1.79 -21.24 21.24 o -6 6 1 300.26 279.82 15.55 o -5 6 1 18.82 21.78 6.84 o -4 6 1 13.89 10.56 8.97 o -3 6 1 243.84 226.70 14.19 o -2 6 1 17.58 10.83 4.19 o -1 6 1 5662.00 5906.72 160.13 o 0 6 1 17.71 14.27 5.93 o 1 6 1 143.68 148.11 6.71 o 2 6 1 1564.91 1583.02 26.17 o 3 6 1 69.85 65.52 7.89 o 4 6 1 116.09 138.12 22.83 o 5 6 1 1178.75 1185.99 31.53 o 6 6 1 496.40 502.93 24.81 o 7 6 1 1.22 0.88 12.48 o -7 7 1 53.90 76.16 18.60 o -6 7 1 277.08 272.98 15.84 o -5 7 1 1161.51 1142.46 26.38 o -4 7 1 1467.40 1552.82 37.72 o -3 7 1 12.57 5.75 6.22 o -2 7 1 131.98 167.90 7.97 o -1 7 1 6974.82 7088.00 91.73 o 0 7 1 40.30 34.19 4.96 o 1 7 1 74.58 50.00 5.06 o 2 7 1 890.74 870.28 18.57 o 3 7 1 3943.94 4012.41 60.14 o 4 7 1 5705.53 5529.32 63.49 o 5 7 1 2122.05 2131.17 36.24 o 6 7 1 773.63 774.25 29.16 o 7 7 1 18.14 20.14 14.08 o -7 8 1 55.60 69.11 27.54 o -6 8 1 130.02 117.71 13.82 o -5 8 1 1457.59 1469.19 33.16 o -4 8 1 35.07 40.61 9.34 o -3 8 1 506.87 493.49 18.37 o -2 8 1 893.19 916.04 24.04 o -1 8 1 6408.04 6884.46 115.27 o 0 8 1 2020.14 2216.69 33.85 o 1 8 1 3081.66 2947.96 58.74 o 2 8 1 211.85 222.55 9.45 o 3 8 1 3763.09 3858.32 58.98 o 4 8 1 327.32 311.68 15.46 o 5 8 1 149.81 140.35 13.42 o 6 8 1 143.02 150.55 18.50 o 7 8 1 152.89 144.90 17.82 o -7 9 1 90.22 79.71 18.37 o -6 9 1 705.66 742.11 33.53 o -5 9 1 247.44 218.07 13.80 o -4 9 1 889.98 889.10 20.79 o -3 9 1 6839.63 6419.62 161.33 o -2 9 1 2803.20 2937.50 62.33 o -1 9 1 7565.28 8281.67 108.00 o 0 9 1 2749.94 2904.19 42.83 o 1 9 1 2458.99 2285.39 88.98 o 2 9 1 1944.10 1887.20 29.94 o 3 9 1 4124.93 4323.99 82.27 o 4 9 1 1136.72 1012.85 24.28 o 5 9 1 163.04 155.56 13.67 o 6 9 1 616.81 583.37 49.18 o 7 9 1 548.44 575.35 49.76 o -7 10 1 614.74 582.17 48.71 o -6 10 1 47.36 39.06 11.76 o -5 10 1 98.68 87.95 11.39 o -4 10 1 134.16 124.52 9.49 o -3 10 1 324.32 318.28 16.73 o -2 10 1 206.78 187.41 10.64 o -1 10 1 968.80 960.69 20.32 o 0 10 1 1754.57 1890.37 46.26 o 1 10 1 1607.19 1765.96 36.21 o 2 10 1 2993.81 3102.66 55.16 o 3 10 1 3720.68 3710.31 66.37 o 4 10 1 663.23 657.91 21.59 o 5 10 1 27.61 17.03 10.40 o 6 10 1 103.49 112.92 12.79 o 7 10 1 337.52 344.72 23.68 o -7 11 1 1401.88 1426.08 44.18 o -6 11 1 4.50 -1.85 10.69 o -5 11 1 2834.87 2805.47 43.63 o -4 11 1 1406.02 1324.63 29.93 o -3 11 1 8982.66 9200.05 166.45 o -2 11 1 370.52 298.80 15.32 o -1 11 1 14339.24 16212.62 357.79 o 0 11 1 417.51 357.32 15.33 o 1 11 1 19504.70 20426.00 466.10 o 2 11 1 67.31 52.20 9.61 o 3 11 1 1995.20 2101.39 53.49 o 4 11 1 23.16 9.75 9.55 o 5 11 1 439.70 426.19 21.57 o 6 11 1 119.10 113.48 12.69 o -6 12 1 13.31 30.69 14.94 o -5 12 1 65.76 46.99 11.78 o -4 12 1 115.17 114.46 11.22 o -3 12 1 70.85 67.80 10.26 o -2 12 1 952.40 955.56 61.12 o -1 12 1 0.08 13.43 10.81 o 0 12 1 102.14 170.70 12.37 o 1 12 1 7878.52 8154.72 125.61 o 2 12 1 921.48 963.45 27.66 o 3 12 1 1171.60 1147.72 23.30 o 4 12 1 99.25 87.15 12.54 o 5 12 1 16.26 11.84 11.87 o 6 12 1 29.89 34.86 11.83 o -6 13 1 184.06 178.72 16.48 o -5 13 1 50.39 43.75 11.50 o -4 13 1 1245.36 1180.13 49.84 o -3 13 1 2713.52 2570.95 38.78 o -2 13 1 2685.13 2452.01 117.74 o -1 13 1 24.85 50.00 10.15 o 0 13 1 6815.93 6653.29 105.45 o 1 13 1 1417.21 1531.12 46.00 o 2 13 1 5249.17 5116.24 86.97 o 3 13 1 333.25 356.20 14.52 o 4 13 1 43.25 27.92 11.57 o 5 13 1 397.18 416.61 22.22 o 6 13 1 665.97 687.10 23.64 o -6 14 1 897.18 894.02 28.71 o -5 14 1 46.18 40.69 11.37 o -4 14 1 20.05 17.87 10.77 o -3 14 1 21.02 24.93 8.11 o -2 14 1 1002.21 884.41 34.96 o -1 14 1 118.52 157.24 13.41 o 0 14 1 1476.00 1488.37 35.83 o 1 14 1 6.95 -0.99 8.27 o 2 14 1 587.37 556.69 18.31 o 3 14 1 2288.29 2328.07 35.21 o 4 14 1 84.72 96.90 13.77 o 5 14 1 199.12 207.00 16.69 o 6 14 1 71.98 72.42 12.41 o -6 15 1 50.29 50.76 12.51 o -5 15 1 117.23 124.62 13.82 o -4 15 1 2526.89 2642.11 51.65 o -3 15 1 1895.80 1864.38 29.11 o -2 15 1 3527.16 3513.09 42.14 o -1 15 1 2115.41 1954.51 44.40 o 0 15 1 555.56 633.01 33.04 o 1 15 1 9059.13 9136.46 164.78 o 2 15 1 6459.81 6424.82 66.02 o 3 15 1 656.88 695.19 19.77 o 4 15 1 29.34 26.98 11.46 o 5 15 1 235.56 222.99 18.23 o 6 15 1 464.16 431.95 18.71 o -6 16 1 0.51 -4.75 10.65 o -5 16 1 50.48 62.47 12.73 o -4 16 1 308.99 312.64 19.03 o -3 16 1 1185.40 1181.41 28.89 o -2 16 1 2565.98 2477.64 34.09 o -1 16 1 145.66 144.20 10.18 o 0 16 1 221.53 194.42 10.06 o 1 16 1 7.14 10.85 6.96 o 2 16 1 459.68 472.94 15.44 o 3 16 1 10.88 4.11 9.28 o 4 16 1 87.60 77.08 12.36 o 5 16 1 402.72 396.16 19.93 o 6 16 1 3.88 4.05 9.57 o -6 17 1 300.25 341.84 26.80 o -5 17 1 1991.35 2148.37 53.07 o -4 17 1 11.50 24.12 10.98 o -3 17 1 5636.05 5719.95 73.15 o -2 17 1 26.89 33.31 8.62 o -1 17 1 1896.60 1819.55 27.75 o 0 17 1 1839.67 1733.17 27.83 o 1 17 1 1650.87 1513.54 26.00 o 2 17 1 774.21 698.71 18.89 o 3 17 1 182.16 175.80 14.72 o 4 17 1 622.62 647.69 28.53 o 5 17 1 130.83 159.53 14.61 o 6 17 1 305.77 286.77 22.99 o -6 18 1 178.28 156.33 14.92 o -5 18 1 14.21 18.50 10.82 o -4 18 1 2.46 8.41 10.51 o -3 18 1 907.55 900.69 24.31 o -2 18 1 690.48 644.74 24.97 o -1 18 1 312.23 265.94 16.05 o 0 18 1 219.59 223.63 11.62 o 1 18 1 39.80 28.64 8.21 o 2 18 1 40.69 42.26 10.34 o 3 18 1 13.84 11.34 9.99 o 4 18 1 9.40 16.70 10.06 o 5 18 1 145.46 130.59 17.09 o -5 19 1 150.07 169.57 15.24 o -4 19 1 1550.91 1573.55 33.53 o -3 19 1 14.31 11.45 12.46 o -2 19 1 1342.68 1291.33 33.94 o -1 19 1 0.25 5.88 9.72 o 0 19 1 87.11 103.89 12.03 o 1 19 1 303.69 291.77 16.12 o 2 19 1 4096.48 4055.98 60.72 o 3 19 1 22.54 10.58 10.28 o 4 19 1 857.01 917.46 25.15 o 5 19 1 322.48 307.39 16.77 o -5 20 1 87.51 85.51 12.53 o -4 20 1 275.85 281.22 15.90 o -3 20 1 22.85 35.20 10.36 o -2 20 1 3113.06 3074.82 56.18 o -1 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