#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/58/2235893.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_2235893_Fobs loop_ _publ_author_name 'M'thiruaine, Cyprian M.' 'Friedrich, Holger B.' 'Omondi, Bernard' _publ_section_title ; Dicarbonyl(\h^5^-cyclopentadienyl)(hexamethylenetetramine-\kN^1^)iron(II) tetrafluoridoborate ; _journal_coeditor_code KJ2206 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1077 _journal_volume 68 _journal_year 2012 _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 96.997 _cell_angle_gamma 90.000 _cell_length_a 15.1054 _cell_length_b 14.6407 _cell_length_c 14.2267 _exptl_crystal_F_000 1648.00 _reflns_d_resolution_high 0.7486 _[local]_cod_data_source_file kj2206Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 12bo_hbf_cm4_0ma in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 476.02 _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 2 0 0 27856.73 28317.87 478.58 o 3 0 0 48.45 40.52 2.11 o 4 0 0 7560.51 8748.09 110.26 o 5 0 0 615.83 571.39 9.90 o 6 0 0 1314.23 1427.95 20.00 o 7 0 0 359.41 402.47 8.64 o 8 0 0 13183.53 12788.65 173.49 o 9 0 0 5823.53 5778.49 77.48 o 10 0 0 7441.17 7782.40 103.56 o 11 0 0 865.53 955.07 17.60 o 12 0 0 6601.53 6639.57 106.24 o 13 0 0 1104.44 1097.72 24.15 o 14 0 0 54.78 35.29 11.45 o 15 0 0 1920.02 1795.51 51.64 o 16 0 0 401.11 428.57 26.32 o 17 0 0 2691.71 2624.87 90.37 o 18 0 0 3997.31 4016.91 110.99 o 19 0 0 2.71 23.39 18.33 o 20 0 0 38.25 -6.38 38.27 o 1 1 0 0.18 -1.22 1.22 o 2 1 0 167.31 59.82 1.56 o 3 1 0 674.93 563.07 6.67 o 4 1 0 6377.07 7568.21 67.14 o 5 1 0 402.07 402.20 15.75 o 6 1 0 14345.25 14619.90 133.85 o 7 1 0 8.86 2.58 2.67 o 8 1 0 10872.87 11923.82 107.16 o 9 1 0 1119.18 1369.05 30.69 o 10 1 0 394.41 439.33 14.69 o 11 1 0 198.30 264.32 12.97 o 12 1 0 431.60 435.20 10.35 o 13 1 0 31.81 32.70 5.88 o 14 1 0 97.86 73.92 8.54 o 15 1 0 14.56 55.85 10.27 o 16 1 0 1127.28 1153.79 28.05 o 17 1 0 288.62 509.77 51.56 o 18 1 0 1234.79 1314.68 43.71 o 19 1 0 30.88 34.95 13.81 o 0 2 0 36913.50 37008.86 372.19 o 1 2 0 199.46 195.52 3.30 o 2 2 0 81360.08 88094.71 647.13 o 3 2 0 157.63 169.44 5.47 o 4 2 0 8320.69 8738.73 73.10 o 5 2 0 527.31 527.08 6.83 o 6 2 0 35783.38 37628.97 333.11 o 7 2 0 236.63 207.63 5.13 o 8 2 0 397.35 541.86 10.39 o 9 2 0 910.63 905.69 11.12 o 10 2 0 617.68 938.85 11.64 o 11 2 0 3460.82 3327.49 32.21 o 12 2 0 2747.89 2918.93 31.95 o 13 2 0 192.81 213.08 7.62 o 14 2 0 98.21 88.64 9.49 o 15 2 0 520.44 571.34 19.66 o 16 2 0 1632.01 1703.35 35.94 o 17 2 0 1427.13 1297.06 33.48 o 18 2 0 1319.91 1222.34 33.06 o 19 2 0 159.87 173.07 15.01 o 1 3 0 409.84 373.64 4.02 o 2 3 0 13296.63 15035.57 107.20 o 3 3 0 236.53 251.88 4.23 o 4 3 0 1185.87 1210.92 11.27 o 5 3 0 342.06 370.73 11.96 o 6 3 0 13.63 20.88 2.64 o 7 3 0 55.46 58.27 3.34 o 8 3 0 970.47 982.57 11.56 o 9 3 0 1132.74 1208.78 13.70 o 10 3 0 2312.02 2493.12 24.77 o 11 3 0 852.17 889.90 18.09 o 12 3 0 2466.37 2442.88 27.67 o 13 3 0 2.23 5.90 5.94 o 14 3 0 1920.26 2028.43 33.53 o 15 3 0 5.00 59.41 9.87 o 16 3 0 670.46 602.83 21.06 o 17 3 0 206.39 221.46 24.25 o 18 3 0 249.65 300.45 24.25 o 19 3 0 518.79 492.59 21.82 o 0 4 0 8012.33 9033.00 88.09 o 1 4 0 139.16 166.93 3.22 o 2 4 0 4039.35 4201.63 31.60 o 3 4 0 58.45 42.70 2.32 o 4 4 0 7229.18 6973.11 56.61 o 5 4 0 247.34 248.60 5.67 o 6 4 0 14312.75 15265.58 126.80 o 7 4 0 492.38 483.46 8.04 o 8 4 0 13283.35 13679.46 123.29 o 9 4 0 307.80 306.16 7.06 o 10 4 0 90.90 94.03 4.63 o 11 4 0 135.53 150.81 5.51 o 12 4 0 121.19 106.36 6.09 o 13 4 0 214.85 215.59 9.65 o 14 4 0 1974.44 1840.54 31.51 o 15 4 0 1002.36 943.78 22.82 o 16 4 0 147.92 175.81 12.66 o 17 4 0 400.85 381.28 19.53 o 18 4 0 1921.11 1793.47 41.96 o 19 4 0 163.12 156.59 15.01 o 1 5 0 21.60 12.96 2.02 o 2 5 0 17616.95 19459.43 142.69 o 3 5 0 76.89 55.71 2.55 o 4 5 0 1026.31 967.70 9.42 o 5 5 0 549.24 460.74 6.67 o 6 5 0 1620.94 1674.83 16.42 o 7 5 0 290.38 276.14 7.07 o 8 5 0 7296.74 7067.89 58.93 o 9 5 0 97.85 103.38 5.72 o 10 5 0 4124.13 4273.87 40.77 o 11 5 0 449.48 454.74 10.36 o 12 5 0 4127.76 4112.10 52.86 o 13 5 0 70.16 64.95 7.97 o 14 5 0 2642.47 2626.32 43.14 o 15 5 0 471.18 522.71 17.85 o 16 5 0 925.51 965.04 25.98 o 17 5 0 541.63 467.33 21.94 o 18 5 0 173.03 160.20 15.53 o 19 5 0 341.15 421.63 21.40 o 0 6 0 4898.59 5836.37 66.91 o 1 6 0 7066.42 6780.11 53.91 o 2 6 0 7909.80 8195.07 63.74 o 3 6 0 1.70 2.20 2.39 o 4 6 0 3342.93 3670.59 29.91 o 5 6 0 31.70 37.88 3.01 o 6 6 0 3998.80 4175.42 36.76 o 7 6 0 26.30 45.17 3.28 o 8 6 0 103.74 64.95 3.74 o 9 6 0 149.88 129.45 4.44 o 10 6 0 332.60 347.03 10.07 o 11 6 0 25.73 27.50 6.01 o 12 6 0 326.83 352.96 11.51 o 13 6 0 639.86 667.91 16.70 o 14 6 0 7.27 16.38 8.20 o 15 6 0 531.29 517.41 19.06 o 16 6 0 431.98 398.26 18.52 o 17 6 0 234.41 228.84 16.25 o 18 6 0 1384.02 1416.78 36.89 o 19 6 0 236.20 218.76 16.52 o 1 7 0 41.26 17.19 2.80 o 2 7 0 6636.44 6924.49 59.59 o 3 7 0 17.94 13.98 2.72 o 4 7 0 1025.60 867.12 9.61 o 5 7 0 872.33 840.59 9.43 o 6 7 0 3413.14 3504.88 32.32 o 7 7 0 15.92 20.68 3.69 o 8 7 0 463.80 477.69 8.15 o 9 7 0 577.50 574.96 8.73 o 10 7 0 5167.54 5156.71 58.85 o 11 7 0 377.96 364.67 11.96 o 12 7 0 2569.67 2847.81 40.81 o 13 7 0 858.54 896.64 18.79 o 14 7 0 4003.08 3964.42 60.74 o 15 7 0 240.47 224.67 14.95 o 16 7 0 1081.90 1106.64 29.65 o 17 7 0 50.61 47.13 14.09 o 18 7 0 1245.13 1222.44 34.00 o 0 8 0 7581.71 9540.65 115.77 o 1 8 0 7.45 20.74 4.54 o 2 8 0 559.22 769.61 9.35 o 3 8 0 8409.25 8465.53 71.12 o 4 8 0 9074.66 9573.99 83.12 o 5 8 0 2467.42 2327.81 21.31 o 6 8 0 754.87 878.29 10.47 o 7 8 0 74.10 95.41 5.87 o 8 8 0 820.67 884.92 19.38 o 9 8 0 497.73 522.84 9.92 o 10 8 0 79.36 78.46 6.38 o 11 8 0 33.04 35.37 7.33 o 12 8 0 521.88 582.37 17.47 o 13 8 0 323.02 311.36 12.74 o 14 8 0 186.01 204.17 12.53 o 15 8 0 519.68 530.45 20.97 o 16 8 0 291.81 303.52 18.49 o 17 8 0 51.16 75.67 14.97 o 18 8 0 18.70 56.43 14.79 o 1 9 0 157.18 117.13 6.23 o 2 9 0 10421.97 11140.15 102.31 o 3 9 0 118.39 149.32 6.57 o 4 9 0 7297.20 7968.32 69.81 o 5 9 0 138.91 167.59 4.83 o 6 9 0 11463.03 11557.61 95.84 o 7 9 0 139.87 139.61 5.04 o 8 9 0 1284.96 1303.17 16.89 o 9 9 0 1.26 -5.49 5.49 o 10 9 0 703.32 783.01 14.74 o 11 9 0 512.69 467.72 18.38 o 12 9 0 2489.15 2519.13 58.80 o 13 9 0 210.48 211.03 12.79 o 14 9 0 2892.81 2893.68 51.26 o 15 9 0 105.94 76.87 14.32 o 16 9 0 2358.38 2417.19 52.63 o 17 9 0 65.80 111.15 20.18 o 0 10 0 325.61 606.57 13.29 o 1 10 0 2508.22 2248.73 23.12 o 2 10 0 358.53 284.45 6.94 o 3 10 0 1955.62 1865.93 20.66 o 4 10 0 107.88 167.33 5.80 o 5 10 0 1117.00 1155.59 20.52 o 6 10 0 233.05 241.44 6.68 o 7 10 0 1903.44 1839.84 20.82 o 8 10 0 1377.90 1421.51 20.85 o 9 10 0 516.71 542.14 12.74 o 10 10 0 855.09 1025.16 38.90 o 11 10 0 175.24 190.80 11.90 o 12 10 0 646.72 681.54 22.02 o 13 10 0 374.96 350.32 16.33 o 14 10 0 764.41 759.61 24.12 o 15 10 0 309.25 282.85 21.26 o 16 10 0 509.22 594.42 30.64 o 17 10 0 17.40 13.03 17.40 o 1 11 0 1436.74 1463.19 24.64 o 2 11 0 564.38 666.85 11.43 o 3 11 0 1119.97 1118.38 13.95 o 4 11 0 638.08 670.64 16.30 o 5 11 0 9.05 7.11 4.41 o 6 11 0 1087.35 1201.63 15.95 o 7 11 0 51.05 51.22 5.72 o 8 11 0 7532.94 7390.00 86.85 o 9 11 0 1685.33 1765.00 29.11 o 10 11 0 3323.22 3464.01 58.70 o 11 11 0 14.30 19.23 10.41 o 12 11 0 3895.32 3918.26 65.91 o 13 11 0 186.13 199.72 16.72 o 14 11 0 1612.02 1648.05 41.64 o 15 11 0 124.21 111.53 18.80 o 16 11 0 337.71 294.23 22.03 o 0 12 0 21.37 9.23 6.51 o 1 12 0 2042.04 1931.57 21.01 o 2 12 0 262.10 251.33 7.06 o 3 12 0 4132.96 4160.36 40.64 o 4 12 0 68.75 97.10 5.24 o 5 12 0 2435.70 2354.84 27.17 o 6 12 0 1190.45 1078.10 16.16 o 7 12 0 38.58 33.71 7.30 o 8 12 0 846.28 830.97 17.52 o 9 12 0 605.45 636.25 18.29 o 10 12 0 737.44 744.01 25.17 o 11 12 0 14.07 26.90 13.53 o 12 12 0 8.01 57.21 14.32 o 13 12 0 0.11 -4.80 14.32 o 14 12 0 317.11 281.87 18.85 o 15 12 0 37.70 21.12 17.57 o 1 13 0 928.21 922.56 13.00 o 2 13 0 287.99 344.31 8.77 o 3 13 0 713.01 688.54 12.75 o 4 13 0 58.50 98.10 6.26 o 5 13 0 7.70 14.76 6.00 o 6 13 0 733.05 704.35 14.66 o 7 13 0 22.90 17.16 8.69 o 8 13 0 6055.04 6255.91 91.70 o 9 13 0 598.75 599.72 25.17 o 10 13 0 3190.65 3022.37 64.07 o 11 13 0 139.01 139.15 16.14 o 12 13 0 1170.73 1188.32 35.16 o 13 13 0 66.62 79.58 16.19 o 14 13 0 440.62 436.65 23.69 o 0 14 0 3.43 17.64 7.70 o 1 14 0 1678.37 1597.88 19.75 o 2 14 0 1176.24 1235.66 18.34 o 3 14 0 618.09 531.95 15.73 o 4 14 0 294.74 311.35 10.56 o 5 14 0 69.30 95.23 7.77 o 6 14 0 202.98 215.86 11.77 o 7 14 0 1711.09 1757.25 33.68 o 8 14 0 1767.83 1730.88 34.06 o 9 14 0 1281.81 1337.62 36.69 o 10 14 0 1.39 53.75 15.07 o 11 14 0 382.08 365.94 21.48 o 12 14 0 30.25 27.96 15.33 o 13 14 0 6.59 2.56 17.57 o 1 15 0 448.23 441.81 13.38 o 2 15 0 656.46 697.47 18.78 o 3 15 0 614.33 721.63 16.67 o 4 15 0 691.82 748.23 17.99 o 5 15 0 16.62 12.32 9.67 o 6 15 0 3534.31 3579.07 58.57 o 7 15 0 1562.75 1655.39 33.62 o 8 15 0 2212.42 2307.87 46.39 o 9 15 0 724.02 680.13 28.10 o 10 15 0 647.56 649.39 32.12 o 11 15 0 293.99 287.16 22.36 o 12 15 0 44.92 28.41 20.23 o 0 16 0 2473.65 2690.36 71.80 o 1 16 0 503.57 576.64 21.10 o 2 16 0 782.72 687.33 22.24 o 3 16 0 388.92 364.24 15.69 o 4 16 0 343.42 353.19 18.19 o 5 16 0 494.67 447.97 21.02 o 6 16 0 75.93 81.21 12.54 o 7 16 0 368.95 390.75 17.43 o 8 16 0 127.68 185.71 22.22 o 9 16 0 557.21 545.83 30.62 o 10 16 0 187.64 183.90 20.95 o 11 16 0 258.14 299.06 23.59 o 1 17 0 26.12 7.91 13.18 o 2 17 0 2.63 11.33 14.55 o 3 17 0 132.85 103.41 16.25 o 4 17 0 452.45 405.92 26.17 o 5 17 0 312.04 310.83 19.03 o 6 17 0 270.97 271.36 22.48 o 7 17 0 624.37 653.38 32.15 o 8 17 0 122.71 133.39 19.97 o 9 17 0 971.56 992.36 64.80 o 0 18 0 1394.99 1593.92 66.10 o 1 18 0 668.08 762.83 39.89 o 2 18 0 1838.28 1931.22 52.17 o 3 18 0 168.25 170.53 23.14 o 4 18 0 718.35 714.01 37.15 o 5 18 0 24.96 -5.12 19.13 o 6 18 0 78.61 80.17 20.67 o 7 18 0 20.94 17.20 24.50 o 1 19 0 44.15 78.67 30.07 o 2 19 0 103.59 118.75 28.45 o 3 19 0 392.48 362.13 34.48 o 4 19 0 180.35 211.47 36.15 o -20 1 1 788.74 846.67 36.95 o -19 1 1 236.36 191.54 16.78 o -18 1 1 1607.87 1592.78 39.86 o -17 1 1 5582.86 5505.99 100.37 o -16 1 1 424.49 415.98 18.17 o -15 1 1 4150.86 4241.36 77.73 o -14 1 1 12.78 47.40 8.67 o -13 1 1 4601.25 4673.66 59.71 o -12 1 1 777.33 801.11 13.10 o -11 1 1 9720.44 9634.02 85.65 o -10 1 1 1761.15 1792.07 18.21 o -9 1 1 26163.17 27508.51 239.01 o -8 1 1 840.73 805.69 9.68 o -7 1 1 3843.51 3510.48 35.11 o -6 1 1 1071.58 1074.23 12.47 o -5 1 1 16627.88 18440.74 170.75 o -4 1 1 1365.17 1274.73 14.31 o -3 1 1 27502.76 30512.91 243.75 o -2 1 1 84.48 85.45 1.91 o -1 1 1 1037.56 1084.98 9.24 o 0 1 1 374.38 180.82 4.13 o 1 1 1 195.83 219.10 2.40 o 2 1 1 92.04 84.89 3.28 o 3 1 1 6492.28 6842.77 55.81 o 4 1 1 892.44 820.97 9.55 o 5 1 1 13193.05 15534.56 132.79 o 6 1 1 179.42 162.75 3.86 o 7 1 1 1420.04 2004.23 22.06 o 8 1 1 1198.40 1265.68 18.16 o 9 1 1 42046.38 44380.01 404.39 o 10 1 1 116.96 118.46 4.40 o 11 1 1 11752.21 12331.93 115.58 o 12 1 1 140.42 147.29 5.61 o 13 1 1 1896.25 1929.03 26.12 o 14 1 1 117.85 93.11 7.28 o 15 1 1 4951.79 5108.93 94.39 o 16 1 1 1.14 39.66 11.25 o 17 1 1 7896.79 7584.51 139.95 o 18 1 1 375.25 381.53 36.30 o 19 1 1 996.51 1064.51 46.61 o -19 2 1 629.98 603.53 26.11 o -18 2 1 10.91 76.79 17.49 o -17 2 1 8.87 -6.05 12.68 o -16 2 1 463.70 430.23 18.68 o -15 2 1 148.34 156.43 12.95 o -14 2 1 75.85 61.63 9.28 o -13 2 1 45.77 39.00 6.29 o -12 2 1 19.81 12.95 4.56 o -11 2 1 3038.53 3276.44 32.01 o -10 2 1 224.40 237.65 10.12 o -9 2 1 3201.96 3463.22 32.98 o -8 2 1 93.52 89.83 3.93 o -7 2 1 337.50 449.28 8.00 o -6 2 1 773.90 739.22 18.06 o -5 2 1 5392.88 5467.05 51.34 o -4 2 1 26.48 25.72 1.81 o -3 2 1 4778.69 4940.67 38.02 o -2 2 1 281.26 271.49 3.52 o -1 2 1 14534.55 15679.75 110.04 o 0 2 1 1147.58 1073.42 8.51 o 1 2 1 38532.51 38805.95 351.20 o 2 2 1 16.31 -1.97 1.97 o 3 2 1 1673.58 1758.52 14.53 o 4 2 1 44.59 27.51 1.94 o 5 2 1 14158.05 15250.36 126.08 o 6 2 1 157.84 169.64 7.89 o 7 2 1 407.18 579.26 8.06 o 8 2 1 2210.44 2386.60 65.93 o 9 2 1 475.95 747.48 16.72 o 10 2 1 211.22 200.67 7.70 o 11 2 1 145.89 206.26 14.95 o 12 2 1 211.64 209.52 6.73 o 13 2 1 0.63 1.08 4.96 o 14 2 1 28.00 22.12 6.86 o 15 2 1 1.22 0.95 14.08 o 16 2 1 203.28 165.42 12.63 o 17 2 1 336.02 491.76 25.26 o 18 2 1 83.31 97.98 18.08 o 19 2 1 183.22 196.74 27.78 o -19 3 1 1.12 -4.10 14.43 o -18 3 1 913.45 837.29 44.50 o -17 3 1 1168.72 1079.12 29.65 o -16 3 1 679.32 732.13 23.61 o -15 3 1 1788.18 1879.87 50.87 o -14 3 1 168.41 152.64 11.00 o -13 3 1 653.14 651.40 14.51 o -12 3 1 429.98 497.27 13.66 o -11 3 1 8739.72 9204.50 84.49 o -10 3 1 230.59 214.30 8.09 o -9 3 1 17361.41 17336.62 155.84 o -8 3 1 199.98 278.28 11.74 o -7 3 1 9266.85 9389.98 93.85 o -6 3 1 1512.91 1422.52 18.46 o -5 3 1 9905.26 10217.81 85.08 o -4 3 1 339.41 302.90 4.71 o -3 3 1 11453.72 11394.65 86.06 o -2 3 1 321.89 329.17 4.31 o -1 3 1 65379.26 72222.16 510.48 o 0 3 1 755.32 692.34 10.67 o 1 3 1 5381.83 6041.75 48.41 o 2 3 1 118.82 127.31 5.60 o 3 3 1 42207.25 44979.16 340.22 o 4 3 1 578.69 572.81 6.21 o 5 3 1 2551.07 2485.54 20.68 o 6 3 1 14.40 13.32 2.37 o 7 3 1 1749.37 1477.23 19.09 o 8 3 1 919.10 889.80 11.05 o 9 3 1 3220.93 3181.77 31.21 o 10 3 1 137.74 149.06 8.53 o 11 3 1 4836.09 4594.97 48.11 o 12 3 1 69.95 77.43 5.58 o 13 3 1 1361.34 1481.26 23.61 o 14 3 1 244.51 219.21 10.75 o 15 3 1 5178.95 5180.68 86.52 o 16 3 1 0.09 5.03 11.13 o 17 3 1 4059.81 3949.53 93.30 o 18 3 1 278.75 288.58 24.55 o 19 3 1 303.19 331.22 30.07 o -19 4 1 101.57 96.22 15.68 o -18 4 1 45.85 62.98 14.79 o -17 4 1 70.97 50.54 13.27 o -16 4 1 61.28 39.95 12.02 o -15 4 1 294.95 276.49 16.17 o -14 4 1 78.13 89.75 9.53 o -13 4 1 1081.30 1000.65 18.11 o -12 4 1 134.12 128.68 6.82 o -11 4 1 395.57 325.85 8.01 o -10 4 1 355.70 400.28 12.86 o -9 4 1 468.99 601.22 9.54 o -8 4 1 33.62 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