#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:41:35 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181276 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/54/2235416.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_2235416_Fobs loop_ _publ_author_name 'M'thiruaine, Cyprian M.' 'Friedrich, Holger B.' 'Changamu, Evans O.' 'Fernandes, Manuel A.' _publ_section_title ; Dicarbonyl(\h^5^-cyclopentadienyl)(2,3-dibromopropanamine-\kN)iron(II) tetrafluoridoborate ; _journal_coeditor_code FJ2567 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m932 _journal_volume 68 _journal_year 2012 _space_group_IT_number 7 _symmetry_space_group_name_Hall 'P -2yc' _symmetry_space_group_name_H-M 'P 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 138.664 _cell_angle_gamma 90.000 _cell_length_a 12.9385 _cell_length_b 6.7123 _cell_length_c 13.2959 _exptl_crystal_F_000 464.00 _reflns_d_resolution_high 0.7571 _cod_data_source_file fj2567Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 11m_kznd_cyprian9_0a in Pc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.29 _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' 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 13 3 -13 13.13 11.87 10.45 o 14 3 -13 12.26 19.65 11.47 o 15 3 -13 107.38 122.51 14.85 o 11 4 -13 373.51 377.42 17.01 o 12 4 -13 85.02 105.71 13.09 o 13 4 -13 311.09 292.19 19.89 o 14 4 -13 16.05 15.20 12.35 o 15 4 -13 390.98 396.78 23.15 o 10 5 -13 51.55 44.43 12.40 o 11 5 -13 193.72 207.34 17.36 o 12 5 -13 3.54 -5.60 12.48 o 13 5 -13 146.54 147.63 16.03 o 13 0 -12 665.11 668.60 16.59 o 14 0 -12 2102.30 2079.68 28.64 o 15 0 -12 200.25 226.91 15.81 o 16 0 -12 1210.57 1257.40 27.09 o 11 1 -12 139.43 130.00 10.48 o 12 1 -12 64.34 73.39 9.04 o 13 1 -12 70.62 65.71 9.65 o 14 1 -12 84.04 90.45 11.17 o 15 1 -12 5.25 8.64 10.51 o 16 1 -12 45.17 57.79 11.89 o 8 2 -12 519.89 512.78 11.84 o 9 2 -12 102.29 98.59 9.39 o 10 2 -12 452.72 463.82 14.29 o 11 2 -12 258.79 279.47 14.37 o 12 2 -12 922.19 945.72 20.72 o 13 2 -12 287.98 338.72 16.83 o 14 2 -12 1475.32 1521.59 29.15 o 15 2 -12 163.27 174.59 16.69 o 16 2 -12 505.90 498.27 22.05 o 6 3 -12 245.20 289.92 12.80 o 7 3 -12 462.98 506.17 14.83 o 8 3 -12 504.46 533.87 15.12 o 9 3 -12 791.51 842.81 18.13 o 10 3 -12 258.68 275.76 14.13 o 11 3 -12 872.79 894.25 20.59 o 12 3 -12 270.17 285.10 17.17 o 13 3 -12 148.15 132.78 14.99 o 14 3 -12 721.98 758.12 23.49 o 15 3 -12 37.17 35.81 12.59 o 16 3 -12 199.19 206.00 20.32 o 5 4 -12 331.16 369.04 15.92 o 6 4 -12 53.20 72.16 10.24 o 7 4 -12 293.91 352.83 15.28 o 8 4 -12 72.66 76.29 10.37 o 9 4 -12 207.92 218.03 14.29 o 10 4 -12 108.30 126.59 13.57 o 11 4 -12 156.08 162.32 16.05 o 12 4 -12 186.20 211.98 17.04 o 13 4 -12 335.13 365.44 20.40 o 14 4 -12 186.78 205.47 18.96 o 15 4 -12 185.30 193.23 19.71 o 5 5 -12 108.34 115.79 13.31 o 6 5 -12 400.51 466.67 19.25 o 7 5 -12 142.75 144.72 15.44 o 8 5 -12 144.42 160.94 15.65 o 9 5 -12 451.47 496.59 21.04 o 10 5 -12 116.50 125.92 13.31 o 11 5 -12 301.59 301.55 18.91 o 12 5 -12 171.51 186.64 18.77 o 13 5 -12 69.17 52.45 14.53 o 14 5 -12 343.85 373.71 24.13 o 6 6 -12 32.21 31.71 12.37 o 7 6 -12 307.37 320.75 20.27 o 8 6 -12 26.72 22.59 12.27 o 9 6 -12 276.04 302.96 20.24 o 10 6 -12 1.44 3.87 12.99 o 11 6 -12 291.35 303.68 21.41 o 6 1 -11 856.23 934.01 11.76 o 7 1 -11 39.69 33.09 4.51 o 8 1 -11 3451.84 3614.63 24.37 o 9 1 -11 249.09 264.67 10.32 o 10 1 -11 2710.10 2520.76 117.03 o 11 1 -11 888.39 874.36 11.03 o 12 1 -11 2065.72 2100.70 18.43 o 13 1 -11 177.19 176.36 9.75 o 14 1 -11 218.85 192.48 12.16 o 15 1 -11 268.29 295.58 12.40 o 16 1 -11 2.80 2.66 10.23 o 6 2 -11 91.78 87.84 8.96 o 7 2 -11 409.99 471.95 11.97 o 8 2 -11 233.53 275.31 10.85 o 9 2 -11 187.98 179.76 10.53 o 10 2 -11 1045.32 1148.49 19.97 o 11 2 -11 201.52 204.16 12.72 o 12 2 -11 508.34 492.30 27.43 o 13 2 -11 290.44 295.10 10.63 o 14 2 -11 518.95 533.55 14.21 o 15 2 -11 155.06 158.62 11.67 o 16 2 -11 26.92 46.42 9.25 o 5 3 -11 207.33 255.39 12.64 o 6 3 -11 23.91 26.80 7.23 o 7 3 -11 426.77 474.06 14.48 o 8 3 -11 598.45 652.91 16.40 o 9 3 -11 721.54 748.25 17.73 o 10 3 -11 842.14 899.64 20.24 o 11 3 -11 1419.49 1505.35 26.11 o 12 3 -11 412.41 438.35 19.60 o 13 3 -11 234.46 230.70 18.11 o 14 3 -11 83.05 76.75 13.44 o 15 3 -11 8.95 9.31 12.69 o 5 4 -11 519.86 565.63 17.95 o 6 4 -11 112.99 122.21 12.43 o 7 4 -11 200.78 233.44 14.77 o 8 4 -11 568.65 615.47 18.56 o 9 4 -11 612.38 624.83 19.44 o 10 4 -11 453.56 516.22 18.29 o 11 4 -11 6.52 6.51 10.00 o 12 4 -11 618.62 697.93 23.44 o 13 4 -11 224.56 206.67 19.07 o 14 4 -11 98.84 118.05 15.68 o 15 4 -11 226.88 213.68 20.85 o 4 5 -11 42.07 44.80 11.07 o 5 5 -11 560.96 633.63 20.27 o 6 5 -11 14.63 11.71 9.71 o 7 5 -11 578.30 658.67 20.85 o 8 5 -11 6.62 14.85 9.71 o 9 5 -11 773.51 833.02 23.25 o 10 5 -11 54.91 66.00 12.35 o 11 5 -11 428.34 480.54 21.33 o 12 5 -11 5.51 3.28 12.16 o 13 5 -11 211.92 225.60 21.36 o 14 5 -11 17.88 19.36 15.33 o 4 6 -11 73.65 91.04 13.89 o 5 6 -11 144.13 148.64 17.20 o 6 6 -11 14.00 17.36 11.87 o 7 6 -11 40.80 40.43 12.37 o 8 6 -11 66.74 74.21 13.36 o 9 6 -11 111.51 132.19 14.91 o 10 6 -11 76.76 102.13 14.59 o 11 6 -11 6.65 14.43 13.52 o 12 6 -11 79.22 109.92 16.80 o 5 0 -10 873.38 813.34 9.49 o 8 0 -10 6315.06 6217.49 38.27 o 9 0 -10 1042.84 972.55 13.92 o 10 0 -10 2246.41 2175.68 23.07 o 11 0 -10 973.52 983.93 18.67 o 12 0 -10 50.79 59.09 9.04 o 13 0 -10 406.33 414.59 16.45 o 14 0 -10 436.15 477.21 18.75 o 15 0 -10 602.81 726.30 23.33 o 16 0 -10 812.12 899.13 27.07 o 5 1 -10 59.14 70.88 6.45 o 6 1 -10 26.09 29.50 2.99 o 7 1 -10 51.81 54.64 4.27 o 8 1 -10 68.52 81.28 8.27 o 9 1 -10 54.27 54.37 4.18 o 10 1 -10 213.69 221.25 7.00 o 11 1 -10 91.54 94.03 7.11 o 12 1 -10 61.13 72.47 6.67 o 13 1 -10 327.00 339.99 11.48 o 14 1 -10 0.83 6.00 6.92 o 15 1 -10 54.07 55.68 9.07 o 16 1 -10 71.33 98.67 13.21 o 5 2 -10 488.89 512.99 11.95 o 6 2 -10 2174.15 2255.07 21.28 o 7 2 -10 434.83 461.95 12.19 o 8 2 -10 2943.68 3075.77 26.51 o 9 2 -10 809.01 766.41 33.51 o 10 2 -10 685.16 655.79 27.93 o 11 2 -10 301.81 294.79 9.16 o 12 2 -10 10.41 12.91 5.79 o 13 2 -10 158.93 178.17 10.42 o 14 2 -10 276.22 323.75 12.98 o 15 2 -10 279.60 339.08 24.59 o 16 2 -10 465.40 487.37 16.77 o 5 3 -10 156.94 182.62 10.67 o 6 3 -10 570.70 649.23 15.57 o 7 3 -10 297.41 276.27 11.89 o 8 3 -10 970.12 1109.35 19.33 o 9 3 -10 159.44 167.42 12.77 o 10 3 -10 328.42 354.51 9.05 o 11 3 -10 958.45 933.90 13.70 o 12 3 -10 126.54 140.18 9.59 o 13 3 -10 969.51 928.80 28.73 o 14 3 -10 65.37 76.92 9.00 o 15 3 -10 375.43 382.33 15.11 o 5 4 -10 657.51 704.73 17.87 o 6 4 -10 115.52 118.43 12.11 o 7 4 -10 896.25 962.07 20.37 o 8 4 -10 202.91 215.23 13.95 o 9 4 -10 558.14 586.06 18.67 o 10 4 -10 39.96 35.20 10.19 o 11 4 -10 179.62 179.98 9.54 o 12 4 -10 20.95 29.45 10.83 o 13 4 -10 154.23 170.27 11.87 o 14 4 -10 71.42 106.50 10.17 o 15 4 -10 103.24 97.09 16.88 o 4 5 -10 133.06 145.04 14.77 o 5 5 -10 100.30 97.44 11.33 o 6 5 -10 398.76 466.01 18.43 o 7 5 -10 58.74 64.59 11.07 o 8 5 -10 847.56 924.94 23.33 o 9 5 -10 122.62 141.07 15.87 o 10 5 -10 224.31 280.16 18.53 o 11 5 -10 482.21 489.34 22.61 o 12 5 -10 18.73 21.95 13.33 o 13 5 -10 320.69 290.32 22.91 o 14 5 -10 80.65 76.72 17.04 o 4 6 -10 17.80 24.80 11.57 o 5 6 -10 584.74 652.30 22.56 o 6 6 -10 63.18 67.87 12.80 o 7 6 -10 837.45 974.12 26.16 o 8 6 -10 27.17 30.56 12.21 o 9 6 -10 439.02 491.26 22.35 o 10 6 -10 27.06 24.96 13.17 o 11 6 -10 417.53 429.23 23.65 o 12 6 -10 52.51 54.69 14.40 o 5 7 -10 40.99 46.29 12.85 o 6 7 -10 48.66 40.37 12.83 o 7 7 -10 103.77 134.35 16.43 o 8 7 -10 72.28 74.27 15.31 o 9 7 -10 17.41 35.28 14.88 o 4 1 -9 5935.55 5958.53 33.31 o 5 1 -9 1128.44 1198.63 45.16 o 6 1 -9 3421.37 3453.37 124.56 o 7 1 -9 1143.01 1196.84 14.40 o 8 1 -9 1535.30 1573.93 24.59 o 9 1 -9 973.72 1041.85 21.91 o 10 1 -9 1860.39 1891.17 16.77 o 11 1 -9 146.06 184.90 8.93 o 12 1 -9 3594.46 3626.72 27.74 o 13 1 -9 754.16 795.26 15.90 o 14 1 -9 1084.70 1131.67 25.61 o 15 1 -9 217.75 210.62 13.24 o 16 1 -9 367.20 367.86 15.65 o 5 2 -9 595.74 615.45 12.27 o 6 2 -9 919.19 985.56 14.83 o 7 2 -9 788.08 836.70 14.59 o 8 2 -9 53.17 53.57 4.21 o 9 2 -9 766.63 816.31 15.19 o 10 2 -9 148.69 164.57 8.04 o 11 2 -9 707.56 709.21 17.61 o 12 2 -9 768.48 818.20 24.32 o 13 2 -9 312.20 317.34 12.63 o 14 2 -9 448.70 477.12 15.32 o 15 2 -9 66.35 82.09 10.37 o 5 3 -9 1379.83 1556.66 20.91 o 6 3 -9 1189.70 1283.24 19.23 o 7 3 -9 628.32 689.02 16.24 o 8 3 -9 194.28 199.15 11.87 o 9 3 -9 113.19 135.65 26.11 o 10 3 -9 443.40 448.76 10.50 o 11 3 -9 1131.42 1125.21 17.60 o 12 3 -9 869.71 929.75 15.90 o 13 3 -9 820.48 841.69 21.83 o 14 3 -9 365.76 376.45 14.81 o 15 3 -9 174.55 187.82 14.31 o 5 4 -9 593.06 612.89 16.59 o 6 4 -9 555.89 633.39 17.28 o 7 4 -9 828.82 877.61 19.55 o 8 4 -9 88.73 113.41 12.85 o 9 4 -9 685.14 737.98 19.60 o 10 4 -9 33.40 29.90 6.11 o 11 4 -9 159.96 163.41 10.55 o 12 4 -9 580.69 610.28 14.58 o 13 4 -9 230.83 245.42 13.61 o 14 4 -9 185.00 208.07 13.28 o 4 5 -9 110.77 114.24 13.60 o 5 5 -9 827.48 874.12 21.55 o 6 5 -9 112.13 119.76 13.97 o 7 5 -9 536.94 611.34 19.84 o 8 5 -9 38.30 33.95 10.48 o 9 5 -9 678.54 724.17 22.61 o 10 5 -9 78.81 115.17 13.92 o 11 5 -9 647.69 650.75 15.13 o 12 5 -9 44.69 67.62 9.16 o 13 5 -9 389.46 418.48 20.61 o 3 6 -9 55.80 46.85 11.07 o 4 6 -9 172.32 190.30 15.39 o 5 6 -9 87.13 102.80 13.04 o 6 6 -9 148.10 164.14 17.09 o 7 6 -9 158.97 165.20 17.04 o 8 6 -9 35.47 47.28 12.67 o 9 6 -9 138.37 135.74 15.17 o 10 6 -9 63.22 50.03 12.59 o 11 6 -9 82.81 87.73 14.67 o 12 6 -9 123.01 134.91 18.64 o 3 7 -9 229.98 230.03 18.56 o 4 7 -9 19.33 22.53 11.92 o 5 7 -9 303.79 315.58 21.63 o 6 7 -9 6.28 14.56 13.28 o 7 7 -9 283.15 317.76 21.73 o 8 7 -9 19.01 23.39 13.92 o 9 7 -9 394.09 426.54 24.43 o 10 7 -9 2.00 -2.56 14.80 o 3 0 -8 592.48 591.29 11.39 o 4 0 -8 535.77 532.86 8.67 o 6 0 -8 5100.15 5059.82 131.19 o 7 0 -8 6958.49 7259.53 40.24 o 8 0 -8 4281.41 4164.72 30.75 o 9 0 -8 1064.32 1005.91 18.00 o 10 0 -8 8708.29 8768.19 54.40 o 11 0 -8 511.13 499.31 16.83 o 12 0 -8 755.87 735.29 20.24 o 13 0 -8 475.98 498.78 20.11 o 14 0 -8 57.55 60.21 12.83 o 15 0 -8 533.30 571.61 23.39 o 2 1 -8 352.96 365.50 11.47 o 3 1 -8 3.81 7.68 3.33 o 4 1 -8 60.04 62.16 7.01 o 5 1 -8 1094.74 1160.20 42.12 o 6 1 -8 74.18 87.15 6.21 o 7 1 -8 188.12 197.30 6.04 o 8 1 -8 266.92 280.53 6.83 o 9 1 -8 128.76 116.69 9.88 o 10 1 -8 311.75 326.11 9.85 o 11 1 -8 5.56 4.59 5.72 o 12 1 -8 31.31 37.72 7.13 o 13 1 -8 57.75 62.25 8.01 o 14 1 -8 35.47 48.58 9.04 o 15 1 -8 42.77 55.18 10.24 o 3 2 -8 358.12 400.83 8.24 o 5 2 -8 175.57 180.80 8.45 o 6 2 -8 1356.04 1405.38 17.41 o 7 2 -8 2079.48 2128.75 67.05 o 8 2 -8 2732.38 2648.10 92.16 o 9 2 -8 1798.37 1807.29 30.36 o 10 2 -8 3518.72 3496.97 24.49 o 11 2 -8 261.58 255.00 10.09 o 12 2 -8 809.44 840.66 16.41 o 13 2 -8 101.65 93.32 10.37 o 14 2 -8 28.04 29.00 8.61 o 15 2 -8 230.52 269.11 14.71 o 5 3 -8 1371.89 1505.09 20.03 o 6 3 -8 927.05 1015.24 17.68 o 7 3 -8 1255.86 1361.24 21.01 o 8 3 -8 581.33 618.23 17.08 o 9 3 -8 72.79 70.72 5.81 o 10 3 -8 1365.66 1443.45 30.65 o 11 3 -8 105.26 99.35 8.42 o 12 3 -8 374.42 403.53 14.13 o 13 3 -8 240.25 250.71 21.17 o 14 3 -8 113.61 133.21 11.50 o 15 3 -8 465.49 492.94 18.35 o 4 4 -8 312.19 334.38 12.83 o 5 4 -8 491.65 499.37 15.36 o 6 4 -8 38.63 50.48 8.48 o 7 4 -8 593.92 661.05 18.13 o 8 4 -8 529.79 574.01 18.43 o 9 4 -8 1645.67 1714.76 51.73 o 10 4 -8 163.22 169.10 9.92 o 11 4 -8 377.04 400.65 12.81 o 12 4 -8 51.63 44.64 8.14 o 13 4 -8 97.94 97.92 10.45 o 14 4 -8 44.11 47.92 10.46 o 4 5 -8 100.40 119.25 13.12 o 5 5 -8 121.38 134.46 13.76 o 6 5 -8 664.42 701.37 19.41 o 7 5 -8 786.42 820.52 20.91 o 8 5 -8 120.09 126.32 13.65 o 9 5 -8 168.20 194.35 16.93 o 10 5 -8 601.93 689.85 15.18 o 11 5 -8 66.91 76.49 9.42 o 12 5 -8 153.39 173.50 13.38 o 13 5 -8 115.38 104.76 11.34 o 3 6 -8 673.62 709.40 22.61 o 4 6 -8 9.00 8.03 10.40 o 5 6 -8 514.61 587.71 21.68 o 6 6 -8 3.41 2.51 10.83 o 7 6 -8 954.44 1040.31 26.53 o 8 6 -8 47.84 38.83 12.80 o 9 6 -8 721.80 845.72 26.72 o 10 6 -8 29.41 18.96 12.11 o 11 6 -8 517.03 543.23 24.61 o 12 6 -8 112.35 127.79 11.73 o 2 7 -8 123.18 137.44 16.05 o 3 7 -8 64.24 86.83 14.53 o 4 7 -8 163.48 156.78 17.31 o 5 7 -8 16.23 0.27 12.72 o 6 7 -8 70.17 68.85 14.48 o 7 7 -8 157.38 166.48 19.65 o 8 7 -8 35.69 47.09 13.47 o 9 7 -8 94.45 115.39 17.07 o 10 7 -8 5.02 -1.89 14.85 o 2 1 -7 2091.50 2309.92 19.31 o 3 1 -7 291.08 301.69 4.93 o 4 1 -7 9554.29 9475.91 326.03 o 5 1 -7 578.42 554.01 16.39 o 6 1 -7 10050.40 10099.99 305.82 o 7 1 -7 2003.52 2057.72 26.05 o 8 1 -7 8597.27 8708.21 34.04 o 9 1 -7 574.31 596.21 13.36 o 10 1 -7 755.30 742.99 18.23 o 11 1 -7 827.38 866.80 15.96 o 12 1 -7 348.73 410.90 13.53 o 13 1 -7 837.56 927.69 29.55 o 14 1 -7 884.86 937.16 25.60 o 15 1 -7 199.85 249.31 20.89 o 2 2 -7 20.54 24.19 4.43 o 4 2 -7 2201.90 2414.30 20.91 o 5 2 -7 582.85 633.29 11.76 o 6 2 -7 1526.27 1630.95 18.88 o 7 2 -7 1202.09 1238.05 38.29 o 8 2 -7 1649.64 1642.02 23.69 o 9 2 -7 897.43 912.41 13.23 o 10 2 -7 69.13 72.52 6.92 o 11 2 -7 1194.53 1189.23 23.69 o 12 2 -7 10.05 15.65 7.29 o 13 2 -7 410.42 430.06 26.37 o 14 2 -7 112.25 124.47 11.05 o 15 2 -7 206.32 223.49 15.13 o 4 3 -7 1330.28 1375.78 18.85 o 5 3 -7 1131.89 1172.76 18.19 o 6 3 -7 4175.05 4500.72 34.83 o 7 3 -7 738.46 704.53 30.83 o 8 3 -7 1119.20 1108.50 13.92 o 9 3 -7 295.37 283.40 9.65 o 10 3 -7 265.07 261.61 10.46 o 11 3 -7 216.78 235.28 11.71 o 12 3 -7 289.73 288.53 17.03 o 13 3 -7 98.35 117.59 10.50 o 14 3 -7 392.49 425.09 20.53 o 4 4 -7 1198.35 1262.60 21.01 o 5 4 -7 292.05 308.96 13.84 o 6 4 -7 1325.33 1428.50 22.75 o 7 4 -7 188.55 180.32 13.44 o 8 4 -7 628.37 664.83 20.51 o 9 4 -7 694.15 689.38 15.77 o 10 4 -7 146.28 155.43 10.31 o 11 4 -7 558.90 531.25 14.85 o 12 4 -7 17.28 14.03 8.72 o 13 4 -7 307.87 323.43 15.07 o 14 4 -7 97.71 101.35 12.35 o 4 5 -7 347.01 348.78 15.87 o 5 5 -7 816.64 871.45 21.49 o 6 5 -7 325.09 349.90 15.71 o 7 5 -7 757.77 810.89 22.05 o 8 5 -7 66.12 75.60 11.76 o 9 5 -7 317.49 321.54 11.96 o 10 5 -7 13.81 23.19 12.79 o 11 5 -7 158.69 165.18 12.95 o 12 5 -7 130.31 154.24 12.49 o 13 5 -7 239.76 253.96 16.11 o 3 6 -7 20.10 16.13 9.25 o 4 6 -7 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