#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:02:24 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181214 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/93/2229378.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_2229378_Fobs loop_ _publ_author_name 'Jones, Myron W.' 'Powell, Douglas R.' 'Richter-Addo, George B.' _publ_section_title ; Dinitrosylbis[tris(4-fluorophenyl)phosphane]iron chloroform monosolvate ; _journal_coeditor_code FK2035 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m332 _journal_volume 67 _journal_year 2011 _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 97.651 _cell_angle_gamma 90.000 _cell_length_a 13.9940 _cell_length_b 15.7460 _cell_length_c 16.7160 _exptl_crystal_F_000 1752.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file fk2035Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07063 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 334.88 _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 0 930.06 794.46 31.68 o 3 0 0 11571.04 11733.57 448.93 o 4 0 0 112147.45 119331.45 4998.16 o 5 0 0 23898.43 25370.24 663.05 o 6 0 0 7423.37 7602.64 198.27 o 7 0 0 17051.68 18016.36 448.98 o 8 0 0 30450.84 30638.17 753.10 o 9 0 0 1274.13 1417.81 61.41 o 10 0 0 2315.33 2672.99 92.60 o 11 0 0 182.79 107.81 43.14 o 12 0 0 3490.25 3334.56 195.36 o 13 0 0 6035.91 6031.15 308.22 o 14 0 0 18.54 13.24 61.24 o 1 1 0 8642.44 9449.80 495.03 o 2 1 0 2204.43 2212.83 95.28 o 3 1 0 12305.77 12759.80 343.62 o 4 1 0 20685.49 23249.17 539.32 o 5 1 0 7335.47 6829.19 125.08 o 6 1 0 12199.08 12278.63 219.13 o 7 1 0 221.49 115.23 17.70 o 8 1 0 321.25 266.84 44.83 o 9 1 0 84.51 110.90 19.68 o 10 1 0 2809.67 2462.19 61.81 o 11 1 0 1626.83 1637.01 61.82 o 12 1 0 2437.62 2416.46 94.79 o 13 1 0 332.83 209.93 98.55 o 14 1 0 1018.04 1000.22 117.41 o 0 2 0 17392.78 18776.15 798.77 o 1 2 0 7977.55 8463.09 325.70 o 2 2 0 146.07 172.78 13.97 o 3 2 0 1701.07 1471.34 64.09 o 4 2 0 7790.15 7946.21 184.06 o 5 2 0 7229.65 7125.96 150.48 o 6 2 0 53.80 25.47 13.24 o 7 2 0 795.49 729.00 28.19 o 8 2 0 5708.16 5211.45 104.05 o 9 2 0 1275.83 1233.32 40.24 o 10 2 0 390.08 304.35 27.87 o 11 2 0 1326.48 1270.33 60.43 o 12 2 0 2353.54 2324.26 94.34 o 13 2 0 2087.05 2257.92 119.04 o 14 2 0 68.87 13.24 73.14 o 15 2 0 10.57 7.49 72.61 o 1 3 0 8563.21 8875.69 155.51 o 2 3 0 3628.22 3763.02 184.79 o 3 3 0 3786.75 4123.55 189.27 o 4 3 0 1108.19 873.47 50.55 o 5 3 0 2635.72 2155.47 64.33 o 6 3 0 9784.41 9843.74 178.62 o 7 3 0 176.87 275.67 20.37 o 8 3 0 10531.91 9730.16 180.87 o 9 3 0 2404.56 2455.21 92.73 o 10 3 0 952.47 943.94 42.19 o 11 3 0 1313.75 1279.97 57.43 o 12 3 0 1467.42 1521.24 99.95 o 13 3 0 409.48 282.67 61.59 o 14 3 0 2955.87 2857.80 142.20 o 15 3 0 381.24 362.38 96.55 o 16 3 0 577.09 787.61 135.46 o 0 4 0 767.40 739.64 30.13 o 1 4 0 23247.50 23205.73 403.93 o 2 4 0 720.17 769.26 22.54 o 3 4 0 5997.33 6412.90 235.04 o 4 4 0 7892.87 7486.25 355.56 o 5 4 0 416.46 411.48 20.52 o 6 4 0 1754.24 1580.69 56.22 o 7 4 0 1424.34 1431.31 57.91 o 8 4 0 11401.45 11080.92 224.06 o 9 4 0 1396.11 1456.33 50.55 o 10 4 0 13.47 -10.39 21.54 o 11 4 0 47.24 47.83 34.91 o 12 4 0 1041.22 1053.46 88.87 o 13 4 0 1738.23 1813.09 112.56 o 14 4 0 258.44 233.02 64.47 o 15 4 0 593.30 518.93 79.47 o 16 4 0 309.60 268.78 107.51 o 1 5 0 880.99 894.34 25.17 o 2 5 0 2366.71 2219.44 47.19 o 3 5 0 428.95 408.35 19.35 o 4 5 0 552.47 489.55 31.89 o 5 5 0 2251.35 1912.17 73.40 o 6 5 0 5506.24 5143.77 200.77 o 7 5 0 1317.97 1350.60 64.96 o 8 5 0 335.33 265.60 25.55 o 9 5 0 963.93 970.75 56.50 o 10 5 0 383.52 373.92 37.37 o 11 5 0 2116.38 2054.11 89.58 o 12 5 0 3091.01 2994.76 145.26 o 13 5 0 455.14 420.64 94.00 o 14 5 0 21.89 54.38 60.25 o 15 5 0 44.90 25.14 63.62 o 0 6 0 40311.47 39491.46 958.42 o 1 6 0 4315.58 4099.17 79.27 o 2 6 0 737.43 838.47 25.90 o 3 6 0 1212.13 887.10 41.42 o 4 6 0 14.03 15.39 11.92 o 5 6 0 4177.94 4702.97 190.48 o 6 6 0 3925.59 4058.58 93.47 o 7 6 0 3593.78 3698.03 88.86 o 8 6 0 3683.70 3567.87 88.98 o 9 6 0 345.16 400.54 32.03 o 10 6 0 3512.15 3573.01 124.07 o 11 6 0 2553.80 2425.90 101.54 o 12 6 0 1022.30 1056.89 96.31 o 13 6 0 2124.36 2341.63 133.19 o 14 6 0 661.00 693.95 111.79 o 15 6 0 109.31 74.32 70.48 o 1 7 0 3119.20 2896.42 60.57 o 2 7 0 2673.57 2530.01 55.10 o 3 7 0 10.02 3.36 12.00 o 4 7 0 192.27 156.50 16.57 o 5 7 0 3161.49 3158.22 90.04 o 6 7 0 146.17 185.74 25.88 o 7 7 0 1970.54 1937.85 58.11 o 8 7 0 6241.79 5837.81 131.43 o 9 7 0 21.87 32.21 26.66 o 10 7 0 1560.17 1647.31 80.86 o 11 7 0 17.52 32.38 37.72 o 12 7 0 1754.79 1873.14 93.34 o 13 7 0 2110.11 2190.55 161.07 o 14 7 0 622.34 610.66 88.79 o 15 7 0 1549.67 1540.45 128.98 o 0 8 0 13287.12 13612.11 343.52 o 1 8 0 3405.75 3610.16 74.05 o 2 8 0 2713.41 2641.07 58.31 o 3 8 0 5457.29 4976.83 108.21 o 4 8 0 2868.29 2548.33 65.86 o 5 8 0 715.79 574.31 32.41 o 6 8 0 7094.79 6852.48 180.79 o 7 8 0 105.95 111.51 24.22 o 8 8 0 1674.13 1536.01 62.51 o 9 8 0 71.29 52.03 28.75 o 10 8 0 2483.04 2423.85 101.88 o 11 8 0 1433.63 1445.95 81.33 o 12 8 0 1814.34 1939.62 96.66 o 13 8 0 6.15 30.01 63.83 o 14 8 0 836.84 934.62 149.70 o 1 9 0 200.82 200.71 17.70 o 2 9 0 461.87 421.90 23.74 o 3 9 0 396.87 288.96 23.53 o 4 9 0 976.34 1009.57 40.12 o 5 9 0 10482.49 10345.48 281.52 o 6 9 0 103.51 105.68 23.23 o 7 9 0 586.99 613.68 50.15 o 8 9 0 2308.37 2168.02 76.52 o 9 9 0 860.38 831.66 61.29 o 10 9 0 5.77 19.80 37.69 o 11 9 0 353.81 320.93 51.03 o 12 9 0 734.59 885.96 74.06 o 13 9 0 446.45 330.14 80.81 o 14 9 0 190.16 124.76 77.49 o 0 10 0 41.57 65.36 22.28 o 1 10 0 1923.10 1807.82 47.40 o 2 10 0 1056.89 913.58 37.76 o 3 10 0 1675.82 1294.24 45.35 o 4 10 0 3207.56 3013.38 77.71 o 5 10 0 9122.30 8779.96 184.51 o 6 10 0 1.60 12.47 24.75 o 7 10 0 28.49 39.75 27.81 o 8 10 0 1576.19 1545.51 91.10 o 9 10 0 3166.78 3393.08 125.33 o 10 10 0 651.23 667.63 62.64 o 11 10 0 83.70 116.67 45.57 o 12 10 0 2397.72 2679.51 118.16 o 13 10 0 292.22 325.11 79.42 o 1 11 0 245.03 265.53 22.18 o 2 11 0 1383.71 1200.96 44.41 o 3 11 0 3789.48 3493.07 86.88 o 4 11 0 1887.15 1757.36 56.94 o 5 11 0 9681.04 9480.58 199.33 o 6 11 0 49.20 46.54 28.28 o 7 11 0 3326.97 3227.25 158.79 o 8 11 0 796.32 787.06 52.11 o 9 11 0 532.76 401.66 48.77 o 10 11 0 3166.18 3213.24 133.71 o 11 11 0 189.35 198.09 49.26 o 12 11 0 1.18 -26.84 43.96 o 0 12 0 4.30 -4.11 23.36 o 1 12 0 58.66 81.93 21.31 o 2 12 0 94.34 65.76 22.33 o 3 12 0 1709.79 1555.07 53.75 o 4 12 0 3775.16 3432.22 89.05 o 5 12 0 1065.50 1134.91 55.26 o 6 12 0 354.65 401.42 39.47 o 7 12 0 36.14 20.60 30.68 o 8 12 0 776.35 864.20 55.68 o 9 12 0 1706.98 1713.75 88.21 o 10 12 0 3.93 -9.05 41.84 o 11 12 0 182.79 219.49 51.00 o 12 12 0 283.03 305.28 59.51 o 1 13 0 190.47 222.39 27.03 o 2 13 0 206.92 191.68 26.36 o 3 13 0 4.27 -20.67 20.97 o 4 13 0 2.03 2.40 26.50 o 5 13 0 2806.87 3085.63 96.60 o 6 13 0 86.23 71.98 30.93 o 7 13 0 459.14 463.58 45.10 o 8 13 0 846.87 916.95 68.67 o 9 13 0 1299.12 1280.62 80.44 o 10 13 0 151.88 80.56 48.13 o 11 13 0 146.52 158.63 53.14 o 0 14 0 6.20 -21.65 34.15 o 1 14 0 587.96 531.38 42.30 o 2 14 0 284.88 266.13 29.20 o 3 14 0 4128.09 3631.68 107.45 o 4 14 0 5323.37 5105.36 139.37 o 5 14 0 1091.71 1158.81 58.76 o 6 14 0 213.05 212.07 37.75 o 7 14 0 55.66 14.43 33.66 o 8 14 0 23.32 43.71 41.18 o 9 14 0 1069.25 1182.83 81.29 o 10 14 0 60.21 98.90 49.80 o 1 15 0 875.00 854.56 49.35 o 2 15 0 1684.86 1549.22 77.17 o 3 15 0 2750.04 2603.46 88.22 o 4 15 0 211.78 233.60 37.00 o 5 15 0 168.37 250.42 37.44 o 6 15 0 1853.01 1899.68 79.40 o 7 15 0 269.86 343.39 45.57 o 8 15 0 49.74 83.16 49.45 o 9 15 0 1.20 18.10 47.81 o 0 16 0 29.46 -14.27 38.81 o 1 16 0 459.90 514.42 51.95 o 2 16 0 191.13 172.67 42.06 o 3 16 0 980.77 841.07 71.13 o 4 16 0 98.73 76.33 40.42 o 5 16 0 877.33 974.01 60.75 o 6 16 0 515.78 508.52 57.97 o 7 16 0 150.21 145.82 50.85 o 8 16 0 367.20 371.31 72.47 o 1 17 0 13.09 20.59 37.24 o 2 17 0 422.98 403.80 52.65 o 3 17 0 2466.08 2358.25 104.88 o 4 17 0 90.37 60.22 42.80 o 5 17 0 548.85 523.91 61.10 o 6 17 0 26.52 -28.02 40.96 o 0 18 0 305.03 357.83 96.68 o 1 18 0 21.40 19.37 55.74 o 2 18 0 12.42 -17.94 43.50 o 3 18 0 91.26 166.50 61.48 o 4 18 0 3.23 19.15 58.70 o -15 1 1 537.94 618.05 106.17 o -14 1 1 1673.90 1695.20 100.17 o -13 1 1 0.78 -35.14 35.14 o -12 1 1 240.01 164.50 39.97 o -11 1 1 1429.10 1303.55 57.24 o -10 1 1 371.55 360.65 29.40 o -9 1 1 2127.71 2115.87 54.12 o -8 1 1 2976.56 3195.16 138.49 o -7 1 1 7451.78 7437.30 138.81 o -6 1 1 2421.26 2358.81 56.17 o -5 1 1 42.25 54.27 11.94 o -4 1 1 14561.49 15204.69 479.42 o -3 1 1 2748.66 2910.38 111.84 o -2 1 1 422.44 353.96 15.69 o -1 1 1 216.55 213.12 9.71 o 1 1 1 1212.77 1341.67 59.54 o 2 1 1 4974.02 5262.01 115.38 o 3 1 1 1413.75 1526.71 53.40 o 4 1 1 1591.11 1710.37 44.24 o 5 1 1 17763.49 19193.82 494.26 o 6 1 1 1153.53 1172.94 33.77 o 7 1 1 1320.23 1236.13 36.73 o 8 1 1 232.01 246.25 21.13 o 9 1 1 41.14 27.75 18.22 o 10 1 1 610.53 689.51 34.24 o 11 1 1 595.73 562.56 36.35 o 12 1 1 2336.50 2059.84 86.57 o 13 1 1 596.17 511.74 90.13 o -16 2 1 447.46 619.66 107.91 o -15 2 1 117.24 63.12 74.75 o -14 2 1 10.30 -22.84 48.37 o -13 2 1 795.54 719.27 61.28 o -12 2 1 50.30 8.61 36.15 o -11 2 1 3.28 -22.02 30.06 o -10 2 1 5314.93 5176.90 119.82 o -9 2 1 155.39 113.17 19.87 o -8 2 1 16873.69 17196.55 305.84 o -7 2 1 730.18 686.08 27.59 o -6 2 1 445.51 442.60 24.04 o -5 2 1 10281.16 10915.01 253.83 o -4 2 1 7594.57 7402.84 227.37 o -3 2 1 14613.74 14490.01 388.38 o -2 2 1 5097.26 4743.70 174.26 o -1 2 1 310.95 250.57 9.87 o 0 2 1 992.58 959.74 33.24 o 1 2 1 2630.32 3041.86 169.37 o 2 2 1 34182.44 38315.66 1869.99 o 3 2 1 4.15 -2.73 9.16 o 4 2 1 286.71 339.37 18.59 o 5 2 1 5860.85 6290.33 153.47 o 6 2 1 8431.91 9621.64 243.31 o 7 2 1 976.30 1184.86 40.70 o 8 2 1 49.46 86.61 18.06 o 9 2 1 3895.98 4211.08 89.77 o 10 2 1 2659.48 2699.27 89.32 o 11 2 1 253.80 227.36 28.63 o 12 2 1 530.94 566.46 67.22 o 13 2 1 15.55 -41.09 54.76 o 14 2 1 2312.65 2366.43 177.31 o -16 3 1 13.54 91.60 92.13 o -15 3 1 3.80 -71.54 71.54 o -14 3 1 277.38 165.43 61.26 o -13 3 1 734.11 858.36 83.37 o -12 3 1 51.95 70.30 37.13 o -11 3 1 162.79 127.79 36.10 o -10 3 1 19.04 -17.57 23.52 o -9 3 1 1023.44 905.40 35.40 o -8 3 1 46.08 45.82 20.12 o -7 3 1 2213.60 2435.59 56.84 o -6 3 1 1092.70 975.69 30.48 o -5 3 1 5159.75 5058.00 174.68 o -4 3 1 354.65 343.10 20.15 o -3 3 1 28.49 21.78 9.28 o -2 3 1 1546.48 1348.82 41.80 o -1 3 1 9768.60 9750.67 170.39 o 0 3 1 803.78 793.52 44.39 o 1 3 1 51046.54 57284.79 1301.03 o 2 3 1 12162.44 13816.34 586.14 o 3 3 1 271.44 269.72 19.74 o 4 3 1 82.24 83.36 11.93 o 5 3 1 7285.37 7859.00 243.40 o 6 3 1 10196.20 10759.35 279.76 o 7 3 1 3374.62 3091.58 67.24 o 8 3 1 1201.87 1216.36 38.82 o 9 3 1 5049.38 5154.92 116.12 o 10 3 1 478.66 450.92 33.15 o 11 3 1 754.53 779.15 47.98 o 12 3 1 1969.76 1927.96 85.32 o 13 3 1 126.79 93.83 53.22 o 14 3 1 1187.05 1219.39 139.07 o 15 3 1 749.89 912.50 132.11 o -16 4 1 20.99 7.89 94.00 o -15 4 1 706.04 763.92 89.63 o -14 4 1 556.64 659.68 96.81 o -13 4 1 1047.52 1069.77 93.56 o -12 4 1 47.43 46.51 37.90 o -11 4 1 1525.49 1556.76 76.63 o -10 4 1 548.57 604.07 42.67 o -9 4 1 530.96 577.14 35.06 o -8 4 1 62.26 25.04 17.47 o -7 4 1 3642.25 3303.03 115.78 o -6 4 1 528.09 452.03 21.75 o -5 4 1 1448.65 1358.86 63.74 o -4 4 1 292.58 291.49 22.78 o -3 4 1 940.68 884.30 39.96 o -2 4 1 574.82 579.88 21.21 o -1 4 1 5410.64 5323.28 97.21 o 0 4 1 13447.97 13857.57 251.17 o 1 4 1 58.01 54.85 9.72 o 2 4 1 9276.13 10140.02 284.05 o 3 4 1 3204.61 3205.37 161.72 o 4 4 1 6386.91 6413.12 310.65 o 5 4 1 1781.45 1792.94 87.44 o 6 4 1 3656.65 3049.65 69.31 o 7 4 1 9997.91 9734.42 179.10 o 8 4 1 3812.37 3668.29 88.34 o 9 4 1 1953.24 2032.90 60.87 o 10 4 1 575.26 515.05 39.96 o 11 4 1 995.18 1035.93 72.65 o 12 4 1 420.89 392.85 48.32 o 13 4 1 5090.48 5252.31 210.44 o 14 4 1 268.51 347.58 68.21 o 15 4 1 748.42 705.10 122.49 o -15 5 1 501.40 522.12 121.75 o -14 5 1 18.68 -32.87 58.81 o -13 5 1 1292.29 1439.28 179.65 o -12 5 1 679.10 710.84 81.98 o -11 5 1 646.61 687.63 48.59 o -10 5 1 546.51 558.61 42.89 o -9 5 1 2476.78 2467.34 78.40 o -8 5 1 322.90 345.95 27.24 o -7 5 1 3259.61 2928.40 107.15 o -6 5 1 99.20 102.68 14.50 o -5 5 1 1139.70 958.68 38.06 o -4 5 1 390.62 322.88 19.09 o -3 5 1 64.56 27.89 11.21 o -2 5 1 1244.22 1150.47 30.43 o -1 5 1 28.73 51.25 10.69 o 0 5 1 912.02 817.80 28.43 o 1 5 1 215.75 231.87 15.04 o 2 5 1 101.72 99.97 11.07 o 3 5 1 31.61 14.40 12.51 o 4 5 1 3721.72 3743.97 168.92 o 5 5 1 4581.57 4523.19 218.86 o 6 5 1 2679.96 2482.52 79.56 o 7 5 1 3589.16 3356.06 111.22 o 8 5 1 5420.43 4909.04 119.51 o 9 5 1 746.10 753.82 65.85 o 10 5 1 906.79 912.37 50.97 o 11 5 1 1371.85 1376.38 73.98 o 12 5 1 400.66 387.62 50.60 o 13 5 1 4.75 -25.22 52.60 o 14 5 1 97.08 113.79 97.75 o 15 5 1 310.12 388.55 77.99 o -15 6 1 484.28 538.15 86.89 o -14 6 1 4.34 26.84 64.45 o -13 6 1 313.94 317.92 70.75 o -12 6 1 4903.66 5374.42 301.67 o -11 6 1 4553.09 4440.07 194.76 o -10 6 1 136.92 78.72 30.39 o -9 6 1 400.82 352.81 35.41 o -8 6 1 699.29 660.08 36.00 o -7 6 1 4437.36 4128.43 118.32 o -6 6 1 5993.90 5796.56 128.75 o -5 6 1 28460.59 29273.06 937.91 o -4 6 1 81.32 83.04 14.19 o -3 6 1 3573.38 3257.20 71.07 o -2 6 1 12810.22 13193.01 233.66 o -1 6 1 3512.97 3320.89 66.62 o 0 6 1 5068.06 5060.43 95.56 o 1 6 1 16393.09 16026.26 339.97 o 2 6 1 2810.64 2764.19 63.16 o 3 6 1 665.77 576.97 22.10 o 4 6 1 123.61 93.39 16.24 o 5 6 1 10775.14 10313.40 217.26 o 6 6 1 1346.62 1095.05 45.37 o 7 6 1 13.38 11.75 18.35 o 8 6 1 4061.84 3989.28 109.99 o 9 6 1 2837.07 2843.53 89.19 o 10 6 1 652.76 644.66 47.37 o 11 6 1 3191.82 3186.80 129.89 o 12 6 1 1043.21 1185.34 75.47 o 13 6 1 4935.57 5415.78 261.56 o 14 6 1 4.66 -20.34 61.95 o 15 6 1 422.72 426.70 83.45 o -15 7 1 0.71 -62.40 69.50 o -14 7 1 1986.73 2052.75 136.34 o -13 7 1 2227.46 2424.39 140.52 o -12 7 1 1.43 -9.70 57.03 o -11 7 1 308.58 258.77 45.38 o -10 7 1 8.82 42.11 35.85 o -9 7 1 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