#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:08:02 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180825 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/56/2015633.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_2015633_Fobs loop_ _publ_author_name 'Kooijman, Huub' 'Tanase, Stefania' 'Bouwman, Elisabeth' 'Reedijk, Jan' 'Spek, Anthony L.' _publ_section_title ; Bis[bis(2-pyridylcarbonyl)aminato]iron(III) perchlorate acetonitrile disolvate ; _journal_coeditor_code BG3019 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m510 _journal_page_last m512 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.356 _cell_angle_gamma 90.000 _cell_length_a 12.8000 _cell_length_b 16.5650 _cell_length_c 14.8950 _exptl_crystal_F_000 1412.00 _reflns_d_resolution_high 0.7715 _cod_data_source_file bg3019Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' S3264A 300804 K-CCD 150K' _shelx_refln_list_code 4 _shelx_f_calc_maximum 410.78 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 26026.77 23735.01 414.15 o 2 0 0 6978.85 6455.11 95.41 o 3 0 0 596.38 736.33 14.25 o 4 0 0 5077.13 5080.90 67.64 o 5 0 0 5735.09 5947.35 101.76 o 6 0 0 5880.54 5618.65 93.27 o 7 0 0 199.38 230.12 23.67 o 8 0 0 6033.17 6237.07 143.41 o 9 0 0 2613.81 2570.80 63.97 o 10 0 0 21.10 13.52 20.54 o 11 0 0 2002.13 2096.13 95.59 o 12 0 0 62.80 44.32 29.85 o 13 0 0 481.35 474.68 51.26 o 14 0 0 174.39 197.80 56.43 o 15 0 0 23.87 23.72 52.54 o 1 1 0 22808.48 22478.41 259.50 o 2 1 0 16275.45 15780.82 157.44 o 3 1 0 2574.90 2612.65 28.82 o 4 1 0 358.44 314.00 5.88 o 5 1 0 1410.42 1367.23 18.89 o 6 1 0 2325.32 2184.02 32.03 o 7 1 0 17221.95 18105.70 227.98 o 8 1 0 2524.99 2660.76 47.76 o 9 1 0 265.07 274.40 13.42 o 10 1 0 262.94 224.90 15.92 o 11 1 0 670.86 649.25 28.03 o 12 1 0 643.43 708.76 31.15 o 13 1 0 67.61 36.75 29.09 o 14 1 0 6.27 -34.16 36.76 o 15 1 0 20.17 -8.61 68.73 o 0 2 0 6824.33 6927.29 103.92 o 1 2 0 29533.04 31114.31 382.50 o 2 2 0 678.07 656.37 7.71 o 3 2 0 2478.24 2376.68 26.08 o 4 2 0 6301.97 6227.70 60.40 o 5 2 0 3044.55 2929.88 32.50 o 6 2 0 2274.44 2300.18 28.79 o 7 2 0 57.41 59.43 7.83 o 8 2 0 3555.12 3578.08 68.96 o 9 2 0 56.90 57.11 11.08 o 10 2 0 225.90 237.82 22.13 o 11 2 0 0.31 14.36 15.85 o 12 2 0 268.07 265.91 23.71 o 13 2 0 28.48 12.98 30.21 o 14 2 0 549.01 624.52 41.85 o 15 2 0 23.53 -19.32 41.65 o 1 3 0 512.22 548.43 10.99 o 2 3 0 739.00 754.97 13.37 o 3 3 0 4729.96 5055.48 45.38 o 4 3 0 1175.01 1180.14 13.09 o 5 3 0 0.63 3.68 4.76 o 6 3 0 4054.40 4041.31 60.82 o 7 3 0 1477.57 1588.53 27.24 o 8 3 0 72.78 68.32 10.60 o 9 3 0 295.92 309.06 13.46 o 10 3 0 13.86 -0.72 14.02 o 11 3 0 1011.65 973.11 30.43 o 12 3 0 1.07 6.25 21.73 o 13 3 0 55.19 53.72 28.55 o 14 3 0 10.44 68.06 37.64 o 15 3 0 6.00 81.52 59.00 o 0 4 0 15110.18 15340.16 207.67 o 1 4 0 18526.75 19286.76 190.29 o 2 4 0 519.26 656.61 9.89 o 3 4 0 1220.96 1303.70 14.05 o 4 4 0 15677.34 16801.04 171.94 o 5 4 0 1281.55 1213.42 18.77 o 6 4 0 227.43 249.70 7.58 o 7 4 0 159.95 166.66 9.55 o 8 4 0 664.04 647.46 17.52 o 9 4 0 486.28 484.39 20.53 o 10 4 0 3330.06 3322.34 65.48 o 11 4 0 76.85 54.72 18.18 o 12 4 0 51.53 78.99 24.49 o 13 4 0 31.04 44.38 27.90 o 14 4 0 208.22 247.06 36.33 o 1 5 0 531.06 513.63 8.76 o 2 5 0 256.73 270.87 7.88 o 3 5 0 68481.54 72334.50 720.07 o 4 5 0 1867.65 2091.60 28.66 o 5 5 0 340.80 314.25 8.45 o 6 5 0 4.56 -6.31 6.31 o 7 5 0 13.97 3.54 6.49 o 8 5 0 1703.31 1612.95 32.96 o 9 5 0 93.22 76.00 16.02 o 10 5 0 2.89 -1.15 15.04 o 11 5 0 4.55 -15.30 22.22 o 12 5 0 210.21 183.08 23.74 o 13 5 0 12.80 18.47 27.18 o 14 5 0 2.00 16.94 44.07 o 0 6 0 1613.58 1522.10 28.48 o 1 6 0 1397.12 1549.75 25.78 o 2 6 0 13.96 20.40 6.21 o 3 6 0 2445.46 2519.74 27.07 o 4 6 0 19596.48 21176.27 220.74 o 5 6 0 7577.56 7845.52 91.15 o 6 6 0 33.37 20.84 6.75 o 7 6 0 882.34 842.01 17.60 o 8 6 0 426.05 376.97 13.31 o 9 6 0 370.82 387.01 18.83 o 10 6 0 786.14 655.44 28.87 o 11 6 0 20.43 14.27 22.45 o 12 6 0 102.48 104.39 29.16 o 13 6 0 1708.66 1677.31 79.46 o 14 6 0 117.97 190.42 49.62 o 1 7 0 713.26 808.41 12.52 o 2 7 0 7429.48 7546.80 89.67 o 3 7 0 2674.30 2982.69 40.37 o 4 7 0 2046.31 2024.27 36.43 o 5 7 0 4601.64 4725.46 66.95 o 6 7 0 1315.13 1313.18 24.86 o 7 7 0 764.30 779.87 19.17 o 8 7 0 4.03 -10.11 10.11 o 9 7 0 6.49 16.00 16.58 o 10 7 0 131.10 66.72 21.12 o 11 7 0 954.54 995.32 39.05 o 12 7 0 238.49 234.18 32.75 o 13 7 0 36.84 40.28 33.24 o 14 7 0 5.49 21.26 37.88 o 0 8 0 7.59 27.97 9.17 o 1 8 0 1319.34 1309.68 19.33 o 2 8 0 101.10 132.57 8.86 o 3 8 0 25.72 18.89 10.98 o 4 8 0 939.13 842.72 21.64 o 5 8 0 4511.49 4389.32 61.24 o 6 8 0 47.68 29.83 8.16 o 7 8 0 298.19 256.00 12.09 o 8 8 0 125.68 123.74 12.98 o 9 8 0 36.21 18.03 16.84 o 10 8 0 643.20 682.78 32.99 o 11 8 0 131.70 187.30 28.11 o 12 8 0 320.49 318.13 37.72 o 13 8 0 272.98 274.28 37.26 o 14 8 0 106.88 199.47 63.29 o 1 9 0 1137.54 1185.73 29.81 o 2 9 0 4709.52 4815.47 90.85 o 3 9 0 4435.01 4288.49 62.84 o 4 9 0 1.67 0.28 8.76 o 5 9 0 96.53 107.68 8.89 o 6 9 0 1413.05 1415.86 30.55 o 7 9 0 8.60 17.40 9.23 o 8 9 0 6.35 3.86 14.53 o 9 9 0 697.37 683.69 30.88 o 10 9 0 183.14 196.85 29.41 o 11 9 0 39.38 10.09 33.96 o 12 9 0 296.11 245.93 38.67 o 13 9 0 8.37 13.14 39.18 o 0 10 0 4212.44 4493.32 92.14 o 1 10 0 1310.74 1431.60 27.05 o 2 10 0 1058.94 1102.55 19.80 o 3 10 0 2204.86 2168.44 37.94 o 4 10 0 7.16 3.25 11.57 o 5 10 0 277.80 298.20 13.09 o 6 10 0 73.30 42.87 17.88 o 7 10 0 1842.28 1743.00 52.76 o 8 10 0 50.59 61.77 18.79 o 9 10 0 270.94 316.11 26.97 o 10 10 0 119.12 195.35 33.92 o 11 10 0 179.88 206.56 39.16 o 12 10 0 29.82 60.69 35.60 o 13 10 0 46.78 -10.50 45.84 o 1 11 0 193.19 225.42 18.38 o 2 11 0 1733.21 1693.78 27.19 o 3 11 0 51.05 55.99 12.84 o 4 11 0 1029.64 1054.85 24.61 o 5 11 0 160.81 156.47 11.84 o 6 11 0 175.31 134.28 18.33 o 7 11 0 1068.71 1049.23 36.21 o 8 11 0 150.09 95.77 23.41 o 9 11 0 40.99 49.23 26.00 o 10 11 0 87.58 142.10 33.50 o 11 11 0 355.76 312.43 46.01 o 12 11 0 6.38 -49.47 49.47 o 13 11 0 87.63 72.29 54.43 o 0 12 0 1322.00 1304.23 42.19 o 1 12 0 145.25 150.37 12.51 o 2 12 0 0.35 -7.35 10.53 o 3 12 0 460.04 454.06 18.96 o 4 12 0 341.35 336.15 16.73 o 5 12 0 160.85 129.90 17.54 o 6 12 0 78.82 38.48 16.21 o 7 12 0 134.20 158.54 23.16 o 8 12 0 119.81 125.79 24.23 o 9 12 0 236.74 208.80 32.08 o 10 12 0 139.28 91.71 31.35 o 11 12 0 3.06 10.61 34.04 o 12 12 0 4.47 31.15 40.52 o 1 13 0 0.89 -11.35 13.44 o 2 13 0 4581.64 4834.13 80.32 o 3 13 0 6.00 47.38 17.73 o 4 13 0 1366.68 1331.30 39.90 o 5 13 0 39.72 46.49 17.12 o 6 13 0 189.09 225.76 29.11 o 7 13 0 546.04 519.47 30.86 o 8 13 0 1188.74 1120.40 54.39 o 9 13 0 47.36 73.92 30.29 o 10 13 0 31.76 22.92 31.43 o 11 13 0 144.50 160.22 41.47 o 12 13 0 117.99 241.45 71.90 o 0 14 0 1162.53 1029.44 63.28 o 1 14 0 2258.73 2410.16 52.08 o 2 14 0 411.71 417.15 23.06 o 3 14 0 47.01 44.42 16.30 o 4 14 0 594.93 608.53 26.64 o 5 14 0 55.69 61.06 20.25 o 6 14 0 312.65 296.17 23.50 o 7 14 0 22.80 34.18 22.32 o 8 14 0 85.14 94.42 28.48 o 9 14 0 868.55 828.50 49.30 o 10 14 0 294.87 297.27 61.45 o 11 14 0 47.16 7.37 41.03 o 1 15 0 1017.66 989.17 31.65 o 2 15 0 738.97 713.55 28.14 o 3 15 0 3040.78 3219.51 70.27 o 4 15 0 352.60 335.93 23.43 o 5 15 0 21.08 17.84 28.83 o 6 15 0 1657.75 1820.80 64.57 o 7 15 0 500.97 515.36 35.53 o 8 15 0 40.98 65.15 34.38 o 9 15 0 78.93 113.08 44.52 o 10 15 0 522.86 498.71 55.27 o 0 16 0 1021.85 904.00 50.28 o 1 16 0 370.54 440.55 24.42 o 2 16 0 36.13 45.05 20.90 o 3 16 0 1197.00 1238.55 41.75 o 4 16 0 1754.28 1886.11 53.39 o 5 16 0 1456.90 1590.65 49.74 o 6 16 0 323.27 360.59 51.43 o 7 16 0 7.50 -20.72 34.08 o 8 16 0 348.57 371.20 50.43 o 9 16 0 100.94 125.49 49.82 o 10 16 0 159.06 218.39 73.07 o 1 17 0 223.05 243.64 28.01 o 2 17 0 2884.45 3088.26 84.72 o 3 17 0 1.78 3.44 25.86 o 4 17 0 363.90 360.51 33.77 o 5 17 0 89.92 105.94 29.60 o 6 17 0 178.46 179.01 33.68 o 7 17 0 397.73 492.55 50.88 o 8 17 0 2.21 -3.87 47.63 o 9 17 0 2.95 23.68 98.04 o 0 18 0 18.32 64.81 37.96 o 1 18 0 216.98 151.88 26.81 o 2 18 0 5.83 17.86 39.93 o 3 18 0 168.04 163.71 31.50 o 4 18 0 154.66 182.28 33.72 o 5 18 0 13.33 8.82 40.62 o 6 18 0 53.84 7.60 35.90 o 7 18 0 14.24 50.08 50.81 o 8 18 0 6.53 12.06 59.27 o 1 19 0 121.14 100.42 33.74 o 2 19 0 0.59 6.36 32.37 o 3 19 0 149.63 194.77 38.81 o 4 19 0 57.66 59.47 44.98 o 5 19 0 25.24 80.39 45.76 o 6 19 0 15.21 28.31 50.63 o 7 19 0 42.13 73.55 65.85 o 0 20 0 75.41 119.88 46.56 o 1 20 0 14.84 42.47 37.02 o 2 20 0 487.90 464.04 49.46 o 3 20 0 32.51 33.09 41.62 o 4 20 0 7.48 6.47 51.38 o 5 20 0 16.58 61.54 65.58 o 1 21 0 59.87 49.27 49.04 o 2 21 0 475.16 446.30 51.56 o 3 21 0 686.17 656.37 69.87 o -15 1 1 32.58 17.80 56.59 o -14 1 1 101.61 106.37 33.60 o -13 1 1 69.86 59.88 31.96 o -12 1 1 1040.72 1055.37 36.44 o -11 1 1 3.26 9.47 15.39 o -10 1 1 563.38 504.16 18.77 o -9 1 1 644.53 648.10 15.79 o -8 1 1 17.69 33.02 7.07 o -7 1 1 397.96 398.02 10.43 o -6 1 1 7.77 4.00 4.97 o -5 1 1 358.06 314.02 6.37 o -4 1 1 6571.60 6384.70 67.32 o -3 1 1 9044.52 9226.06 104.63 o -2 1 1 1107.05 1027.29 10.66 o -1 1 1 578.74 614.19 8.49 o 0 1 1 528.41 515.35 6.11 o 1 1 1 11888.55 12220.90 119.80 o 2 1 1 6026.43 5629.49 64.75 o 3 1 1 9408.83 8835.30 107.65 o 4 1 1 193.82 170.37 5.89 o 5 1 1 2001.73 1881.28 23.36 o 6 1 1 2098.96 2103.66 27.13 o 7 1 1 2076.73 2142.08 36.59 o 8 1 1 106.96 88.15 10.31 o 9 1 1 15.15 27.37 12.57 o 10 1 1 2597.61 2658.44 62.92 o 11 1 1 681.33 727.35 29.12 o 12 1 1 395.68 377.49 27.10 o 13 1 1 193.42 237.69 34.14 o 14 1 1 0.19 21.23 35.02 o -15 2 1 63.14 -17.79 50.44 o -14 2 1 55.53 60.86 29.00 o -13 2 1 77.83 55.32 25.44 o -12 2 1 0.54 1.84 19.53 o -11 2 1 806.52 792.19 25.14 o -10 2 1 1628.50 1671.83 34.10 o -9 2 1 3.68 14.68 10.08 o -8 2 1 122.09 112.66 10.33 o -7 2 1 6.88 4.68 5.18 o -6 2 1 419.57 343.36 9.31 o -5 2 1 589.92 532.42 8.74 o -4 2 1 263.91 315.58 7.33 o -3 2 1 401.04 408.07 9.02 o -2 2 1 16592.36 16786.28 188.23 o -1 2 1 16080.31 16733.83 178.60 o 0 2 1 5571.37 5923.65 63.87 o 1 2 1 3855.47 3860.57 41.67 o 2 2 1 17101.73 16820.28 163.77 o 3 2 1 253.93 290.88 9.76 o 4 2 1 1724.80 1566.27 18.80 o 5 2 1 3783.68 3712.36 44.39 o 6 2 1 33.88 13.05 6.45 o 7 2 1 33.67 22.21 6.79 o 8 2 1 2174.26 1984.92 35.02 o 9 2 1 3684.96 3798.54 61.31 o 10 2 1 804.18 767.85 32.85 o 11 2 1 33.06 14.64 18.19 o 12 2 1 1.84 61.79 21.09 o 13 2 1 25.28 30.68 29.96 o 14 2 1 2.25 28.91 38.89 o -15 3 1 24.88 -26.71 45.73 o -14 3 1 161.75 169.06 43.26 o -13 3 1 333.04 345.35 28.56 o -12 3 1 22.56 1.68 21.40 o -11 3 1 1868.84 1875.70 41.81 o -10 3 1 7.94 31.94 14.96 o -9 3 1 65.97 47.91 10.70 o -8 3 1 9.27 -0.11 6.16 o -7 3 1 326.33 330.93 9.93 o -6 3 1 478.89 416.81 8.62 o -5 3 1 442.45 421.96 7.96 o -4 3 1 1673.45 1361.30 18.18 o -3 3 1 38001.69 40477.58 393.40 o -2 3 1 29775.55 31068.85 305.28 o -1 3 1 1355.46 1367.77 14.76 o 0 3 1 117.01 163.54 4.92 o 1 3 1 12608.50 13026.06 138.14 o 2 3 1 168744.19 167263.25 2925.23 o 3 3 1 383.29 421.71 6.82 o 4 3 1 543.88 501.26 8.37 o 5 3 1 4970.81 4824.40 60.25 o 6 3 1 6250.72 6281.53 81.20 o 7 3 1 608.03 548.63 13.35 o 8 3 1 1442.62 1373.48 28.07 o 9 3 1 967.52 940.56 24.91 o 10 3 1 913.86 910.49 26.75 o 11 3 1 565.62 596.36 25.49 o 12 3 1 38.92 37.84 22.48 o 13 3 1 377.59 425.65 38.27 o 14 3 1 190.48 217.39 43.87 o -15 4 1 1073.37 1119.33 79.79 o -14 4 1 623.98 657.90 47.35 o -13 4 1 121.53 111.43 24.84 o -12 4 1 17.11 7.34 31.83 o -11 4 1 166.39 199.42 19.81 o -10 4 1 867.32 936.99 25.80 o -9 4 1 1501.77 1457.97 28.95 o -8 4 1 15.42 11.60 6.53 o -7 4 1 380.84 321.99 10.09 o -6 4 1 4724.58 4595.77 72.75 o -5 4 1 13266.18 14184.64 159.30 o -4 4 1 5641.69 5761.45 55.73 o -3 4 1 6650.82 7071.36 76.11 o -2 4 1 2943.66 2923.07 34.05 o -1 4 1 10827.85 11365.01 110.44 o 0 4 1 3419.46 3379.12 38.66 o 1 4 1 496.02 692.76 10.65 o 2 4 1 3919.74 3926.63 40.14 o 3 4 1 23109.30 23541.61 208.45 o 4 4 1 14917.87 15779.08 148.38 o 5 4 1 1834.21 1930.24 28.89 o 6 4 1 2.92 -1.30 7.34 o 7 4 1 845.95 752.51 16.25 o 8 4 1 567.94 561.03 16.60 o 9 4 1 1358.90 1301.83 31.01 o 10 4 1 151.50 130.59 16.60 o 11 4 1 14.75 17.46 20.66 o 12 4 1 5.42 -13.17 30.91 o 13 4 1 899.35 986.79 60.86 o 14 4 1 264.12 315.92 48.23 o -15 5 1 108.24 119.05 70.21 o -14 5 1 333.16 447.24 46.81 o -13 5 1 150.68 175.12 28.51 o -12 5 1 213.98 282.60 27.70 o -11 5 1 12.87 0.48 18.08 o -10 5 1 1187.34 1180.20 33.02 o -9 5 1 2435.14 2421.72 47.02 o -8 5 1 2369.87 2286.40 38.92 o -7 5 1 662.12 538.76 11.91 o -6 5 1 4.03 13.92 5.59 o -5 5 1 99.95 92.34 8.31 o -4 5 1 7056.99 7558.72 76.26 o -3 5 1 6260.33 6103.87 64.51 o -2 5 1 428.60 434.83 8.76 o -1 5 1 687.12 691.25 11.06 o 0 5 1 179.23 168.61 6.14 o 1 5 1 2458.66 2676.76 37.71 o 2 5 1 9959.94 10826.60 106.21 o 3 5 1 23580.14 24620.02 237.75 o 4 5 1 706.70 699.06 11.45 o 5 5 1 3.90 11.65 7.26 o 6 5 1 43.96 26.51 6.33 o 7 5 1 1298.94 1195.44 25.86 o 8 5 1 407.97 416.09 16.16 o 9 5 1 163.95 225.70 17.80 o 10 5 1 893.34 909.83 32.23 o 11 5 1 63.43 92.78 22.16 o 12 5 1 363.11 427.53 36.06 o 13 5 1 40.39 46.69 32.65 o 14 5 1 189.09 203.29 44.73 o -14 6 1 389.55 404.28 49.37 o -13 6 1 0.58 40.79 25.62 o -12 6 1 26.06 11.38 21.18 o -11 6 1 118.13 120.97 20.48 o -10 6 1 61.02 38.25 17.39 o -9 6 1 254.86 255.04 13.46 o -8 6 1 153.32 176.32 13.28 o -7 6 1 2828.86 2810.57 41.69 o -6 6 1 103.12 55.04 5.50 o -5 6 1 6073.83 6584.41 74.97 o -4 6 1 7764.65 8196.46 77.73 o -3 6 1 65.22 109.74 7.31 o -2 6 1 8.32 12.13 4.28 o -1 6 1 2102.19 2087.22 22.55 o 0 6 1 1286.67 1300.63 17.59 o 1 6 1 160.87 224.48 8.45 o 2 6 1 756.81 816.98 14.29 o 3 6 1 8208.32 9020.54 86.40 o 4 6 1 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