#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181246 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232439.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_2232439_Fobs loop_ _publ_author_name 'Romanski, Steffen' 'Neud\"orfl, J\"org-M.' 'Schmalz, Hans-G\"unther' _publ_section_title ; (RS)-Tricarbonyl(\h^4^-1,3-diacetoxy-5,5-dimethylcyclohexa-1,3-diene)iron(0) ; _journal_coeditor_code RK2295 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1530 _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 108.739 _cell_angle_gamma 90.000 _cell_length_a 10.9977 _cell_length_b 11.9586 _cell_length_c 13.0364 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file rk2295Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' srom77 100k .3 .15 .07' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.28 _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 2189.20 2075.45 70.74 o 2 0 0 23372.30 22174.06 520.43 o 3 0 0 6616.54 6343.36 166.59 o 4 0 0 4707.90 4744.99 133.98 o 5 0 0 2003.54 1905.95 94.47 o 6 0 0 1787.76 1623.00 82.55 o 7 0 0 56.75 97.10 29.34 o 8 0 0 607.42 596.67 55.83 o 9 0 0 31.15 8.83 29.34 o 10 0 0 2062.35 1909.29 120.72 o 11 0 0 1272.71 1254.41 100.20 o 12 0 0 969.99 949.28 97.34 o 13 0 0 134.87 171.29 62.03 o 1 1 0 22248.26 21758.00 350.28 o 2 1 0 2465.04 2361.93 45.55 o 3 1 0 1556.94 1481.03 32.90 o 4 1 0 4786.12 4481.69 89.27 o 5 1 0 2713.37 2667.95 83.57 o 6 1 0 4.49 14.75 12.48 o 7 1 0 4630.49 4517.93 148.19 o 8 1 0 169.56 106.14 29.94 o 9 1 0 368.40 383.31 37.31 o 10 1 0 418.91 440.88 47.91 o 11 1 0 741.70 781.71 55.01 o 12 1 0 24.48 17.65 36.49 o 13 1 0 370.80 291.45 51.17 o 0 2 0 4078.16 4290.73 59.59 o 1 2 0 547.91 575.30 8.95 o 2 2 0 16748.45 16385.13 320.26 o 3 2 0 359.04 315.83 13.22 o 4 2 0 2466.46 2362.92 52.05 o 5 2 0 155.38 205.57 36.98 o 6 2 0 117.53 110.86 18.72 o 7 2 0 284.26 310.26 42.70 o 8 2 0 1040.53 949.07 76.10 o 9 2 0 466.52 432.64 39.64 o 10 2 0 114.77 171.53 34.47 o 11 2 0 1453.32 1549.43 115.71 o 12 2 0 468.57 493.88 57.54 o 13 2 0 332.11 384.65 59.67 o 1 3 0 4149.14 4285.94 49.75 o 2 3 0 585.90 619.08 11.15 o 3 3 0 5442.94 5742.72 96.59 o 4 3 0 3605.71 3693.59 120.01 o 5 3 0 37.74 -1.05 11.41 o 6 3 0 36.66 44.04 15.65 o 7 3 0 189.02 167.51 27.03 o 8 3 0 301.56 289.03 35.58 o 9 3 0 284.29 267.98 71.69 o 10 3 0 423.25 391.91 52.13 o 11 3 0 1.21 -2.93 31.37 o 12 3 0 182.01 146.07 46.31 o 13 3 0 108.78 75.97 42.78 o 0 4 0 9507.89 10196.97 164.10 o 1 4 0 9095.21 9081.74 189.46 o 2 4 0 1261.67 1299.60 18.94 o 3 4 0 8453.47 9034.53 128.66 o 4 4 0 552.36 535.14 18.24 o 5 4 0 53.45 53.42 8.69 o 6 4 0 10.71 19.94 9.63 o 7 4 0 3.43 2.45 9.88 o 8 4 0 159.80 184.32 16.86 o 9 4 0 20.71 8.19 16.09 o 10 4 0 10.99 2.42 17.84 o 11 4 0 112.95 100.95 40.01 o 12 4 0 18.25 32.87 34.56 o 1 5 0 11.85 18.77 2.59 o 2 5 0 17.55 4.85 4.92 o 3 5 0 784.95 768.49 13.77 o 4 5 0 49.49 84.94 9.09 o 5 5 0 959.56 957.88 29.49 o 6 5 0 600.62 692.10 25.55 o 7 5 0 56.40 60.83 12.14 o 8 5 0 91.40 88.15 15.01 o 9 5 0 141.99 155.52 18.36 o 10 5 0 0.49 6.21 20.92 o 11 5 0 5.21 -14.86 31.37 o 12 5 0 25.87 29.58 39.80 o 0 6 0 15.22 40.66 9.81 o 1 6 0 109.30 123.66 5.21 o 2 6 0 1313.27 1402.35 39.62 o 3 6 0 3072.18 3155.15 71.42 o 4 6 0 46.03 47.56 4.57 o 5 6 0 1857.05 1927.04 48.34 o 6 6 0 1769.57 1797.31 65.23 o 7 6 0 567.10 591.17 25.59 o 8 6 0 104.48 93.61 13.63 o 9 6 0 449.79 528.46 30.58 o 10 6 0 36.50 39.65 32.38 o 11 6 0 18.35 9.77 32.47 o 12 6 0 111.08 110.01 47.40 o 1 7 0 1034.06 882.01 18.87 o 2 7 0 1064.52 982.23 26.42 o 3 7 0 3.18 3.19 8.05 o 4 7 0 3411.00 3632.36 111.73 o 5 7 0 3067.90 3024.42 46.74 o 6 7 0 486.07 481.46 20.43 o 7 7 0 2271.57 2203.27 60.41 o 8 7 0 672.59 768.63 31.31 o 9 7 0 0.02 17.55 21.75 o 10 7 0 608.81 685.72 60.21 o 11 7 0 374.96 327.27 49.09 o 0 8 0 3937.11 3866.48 125.67 o 1 8 0 130.94 117.98 7.81 o 2 8 0 1907.35 1899.77 56.51 o 3 8 0 1710.17 1709.99 47.29 o 4 8 0 65.50 71.91 14.80 o 5 8 0 2111.77 2173.71 64.66 o 6 8 0 2008.79 2081.04 58.18 o 7 8 0 9.00 11.18 13.03 o 8 8 0 6.72 -3.37 16.10 o 9 8 0 480.79 435.56 48.68 o 10 8 0 206.99 168.81 42.51 o 11 8 0 128.89 98.47 41.55 o 1 9 0 2535.53 2594.32 51.17 o 2 9 0 587.42 636.17 33.15 o 3 9 0 715.53 684.55 34.98 o 4 9 0 2417.24 2367.47 72.07 o 5 9 0 9.92 11.05 10.87 o 6 9 0 175.43 159.73 22.28 o 7 9 0 193.16 185.47 20.92 o 8 9 0 1514.59 1591.28 81.65 o 9 9 0 133.60 133.19 72.29 o 10 9 0 241.05 228.68 78.25 o 0 10 0 897.13 848.42 37.38 o 1 10 0 194.15 214.97 22.52 o 2 10 0 2.49 -3.63 14.50 o 3 10 0 1259.68 1307.29 50.99 o 4 10 0 418.59 400.09 29.89 o 5 10 0 480.92 544.85 36.06 o 6 10 0 2230.34 2286.70 68.62 o 7 10 0 704.04 709.10 41.20 o 8 10 0 156.29 137.97 43.10 o 9 10 0 1102.54 1216.28 91.02 o 10 10 0 209.91 238.64 48.53 o 1 11 0 1173.50 1163.71 50.78 o 2 11 0 74.78 85.03 24.89 o 3 11 0 180.50 193.19 25.63 o 4 11 0 1828.34 1834.44 71.01 o 5 11 0 1509.00 1591.90 76.96 o 6 11 0 2.10 -2.39 25.85 o 7 11 0 1946.18 1752.95 68.70 o 8 11 0 1241.35 1191.12 82.88 o 9 11 0 50.63 78.80 42.51 o 0 12 0 2787.77 2536.97 141.95 o 1 12 0 25.89 27.88 21.38 o 2 12 0 56.86 19.13 21.51 o 3 12 0 440.69 474.27 38.25 o 4 12 0 33.58 62.53 27.72 o 5 12 0 175.41 206.16 33.47 o 6 12 0 680.13 692.66 45.67 o 7 12 0 166.38 176.78 42.76 o 8 12 0 148.19 162.02 53.23 o 1 13 0 3.66 -3.20 29.62 o 2 13 0 332.03 326.78 37.57 o 3 13 0 51.02 38.03 25.11 o 4 13 0 46.90 30.50 23.13 o 5 13 0 98.30 107.94 32.82 o 6 13 0 25.57 -19.62 37.45 o 0 14 0 61.94 63.46 54.63 o 1 14 0 340.69 290.98 48.85 o 2 14 0 444.55 423.72 53.30 o 3 14 0 272.99 274.02 44.36 o 4 14 0 2.02 15.60 29.63 o 5 14 0 0.54 -12.67 27.64 o 1 15 0 130.61 131.42 52.47 o 2 15 0 53.22 18.67 38.88 o -13 1 1 0.86 -35.51 35.51 o -12 1 1 642.12 599.85 76.34 o -11 1 1 294.04 310.60 61.19 o -10 1 1 863.01 815.02 51.07 o -9 1 1 90.32 67.84 22.94 o -8 1 1 779.47 785.65 42.74 o -7 1 1 354.50 442.88 30.25 o -6 1 1 8167.88 7718.06 223.72 o -5 1 1 884.56 923.89 51.29 o -4 1 1 1578.76 1546.44 36.94 o -3 1 1 1655.05 1632.24 35.81 o -2 1 1 7536.56 7271.69 124.87 o -1 1 1 51.75 64.24 2.05 o 0 1 1 17908.15 17963.85 168.57 o 1 1 1 1763.81 1762.01 25.53 o 2 1 1 531.58 488.37 12.41 o 3 1 1 61.00 62.05 6.89 o 4 1 1 1219.64 1260.16 32.72 o 5 1 1 88.12 79.18 16.28 o 6 1 1 640.43 655.30 46.52 o 7 1 1 2.54 -7.31 16.62 o 8 1 1 18.78 25.77 19.66 o 9 1 1 23.50 38.19 24.97 o 10 1 1 21.53 5.86 24.97 o 11 1 1 4.97 -3.03 34.22 o 12 1 1 18.71 35.99 34.46 o -13 2 1 388.36 328.01 51.17 o -12 2 1 142.05 93.60 41.52 o -11 2 1 275.20 225.08 67.52 o -10 2 1 71.50 73.75 29.27 o -9 2 1 133.84 133.40 26.97 o -8 2 1 318.39 321.77 53.56 o -7 2 1 3049.35 2973.62 187.52 o -6 2 1 1241.74 1244.68 49.90 o -5 2 1 4455.78 4461.79 127.59 o -4 2 1 4498.37 4362.09 86.03 o -3 2 1 2524.37 2418.82 73.15 o -2 2 1 236.25 265.29 5.95 o -1 2 1 4403.62 4280.91 43.74 o 0 2 1 679.49 674.61 9.29 o 1 2 1 488.69 587.03 7.98 o 2 2 1 1778.93 1812.42 34.77 o 3 2 1 2105.18 2029.73 40.84 o 4 2 1 1106.42 1080.82 34.00 o 5 2 1 4123.42 4113.26 124.46 o 6 2 1 784.79 785.83 37.69 o 7 2 1 3825.05 3743.32 132.66 o 8 2 1 293.65 279.17 31.37 o 9 2 1 0.59 -10.44 25.50 o 10 2 1 102.22 66.25 48.19 o 11 2 1 747.35 689.32 59.49 o 12 2 1 111.10 165.48 40.72 o -13 3 1 142.05 99.92 43.77 o -12 3 1 148.10 185.46 39.59 o -11 3 1 1343.10 1390.32 76.36 o -10 3 1 18.64 20.97 31.02 o -9 3 1 355.73 374.62 40.32 o -8 3 1 1838.87 1713.15 72.09 o -7 3 1 5.55 14.77 22.93 o -6 3 1 3015.49 2903.11 117.02 o -5 3 1 170.02 290.03 14.72 o -4 3 1 13.73 25.47 5.88 o -3 3 1 1268.02 1354.31 26.25 o -2 3 1 68.79 73.57 3.23 o -1 3 1 0.44 4.48 2.42 o 0 3 1 2406.62 2511.43 31.07 o 1 3 1 5185.37 5061.81 52.44 o 2 3 1 917.72 934.93 16.47 o 3 3 1 1481.60 1295.32 22.92 o 4 3 1 4788.03 4541.24 83.59 o 5 3 1 179.93 198.71 15.82 o 6 3 1 2064.90 1961.21 97.70 o 7 3 1 1723.36 1702.18 69.29 o 8 3 1 152.47 154.49 27.20 o 9 3 1 1197.70 1120.26 62.89 o 10 3 1 1065.58 1010.79 64.02 o 11 3 1 147.38 147.34 53.20 o 12 3 1 1625.10 1542.28 95.40 o -13 4 1 757.03 806.94 75.19 o -12 4 1 700.96 739.87 66.17 o -11 4 1 759.16 724.58 44.58 o -10 4 1 679.08 720.50 33.42 o -9 4 1 11.06 9.33 13.07 o -8 4 1 964.70 957.72 48.28 o -7 4 1 4106.43 4121.62 152.43 o -6 4 1 233.54 274.98 14.32 o -5 4 1 739.72 714.40 22.41 o -4 4 1 2099.46 1719.40 38.15 o -3 4 1 5648.06 5471.95 65.85 o -2 4 1 671.25 741.28 13.04 o -1 4 1 12072.68 12748.82 128.29 o 0 4 1 870.40 882.61 14.87 o 1 4 1 1244.31 1417.09 21.29 o 2 4 1 17.44 13.11 2.37 o 3 4 1 7473.54 7758.96 135.81 o 4 4 1 1260.72 1200.18 29.48 o 5 4 1 1979.64 1797.98 43.72 o 6 4 1 1246.27 1179.96 34.62 o 7 4 1 18.50 18.07 10.31 o 8 4 1 3961.11 4047.85 111.68 o 9 4 1 878.25 908.32 82.90 o 10 4 1 1118.01 1194.89 72.54 o 11 4 1 453.25 466.28 51.45 o 12 4 1 4.11 29.62 37.78 o -12 5 1 1244.29 1258.78 86.14 o -11 5 1 992.17 1014.69 55.10 o -10 5 1 302.59 284.17 31.56 o -9 5 1 2445.83 2482.39 118.54 o -8 5 1 1555.11 1678.89 66.98 o -7 5 1 555.62 558.48 29.44 o -6 5 1 1423.24 1330.61 46.90 o -5 5 1 3904.17 3921.37 110.05 o -4 5 1 428.59 485.97 23.69 o -3 5 1 7737.99 7877.33 100.85 o -2 5 1 4432.85 4425.85 66.57 o -1 5 1 2234.95 2390.14 30.50 o 0 5 1 14791.12 14877.58 162.18 o 1 5 1 9235.49 9257.25 112.78 o 2 5 1 723.04 852.68 17.82 o 3 5 1 7739.62 7865.53 104.06 o 4 5 1 1385.80 1349.97 36.82 o 5 5 1 19.46 20.63 7.91 o 6 5 1 547.67 551.44 21.76 o 7 5 1 2716.66 2765.16 92.25 o 8 5 1 16.67 25.34 11.93 o 9 5 1 1187.51 1246.72 61.83 o 10 5 1 104.82 111.05 22.77 o 11 5 1 330.84 342.17 47.15 o 12 5 1 454.85 387.05 55.67 o -12 6 1 385.25 409.20 56.13 o -11 6 1 28.20 5.38 32.30 o -10 6 1 701.51 758.94 44.01 o -9 6 1 21.59 20.40 24.49 o -8 6 1 1241.54 1417.93 42.15 o -7 6 1 4547.34 4653.14 116.70 o -6 6 1 29.87 22.64 10.38 o -5 6 1 1256.07 1255.85 31.71 o -4 6 1 3615.62 3793.18 57.90 o -3 6 1 1087.37 1193.30 31.71 o -2 6 1 2619.76 2510.54 57.23 o -1 6 1 5131.90 4865.67 77.25 o 0 6 1 1095.63 1067.85 21.25 o 1 6 1 1570.23 1546.20 26.01 o 2 6 1 7130.86 7095.17 104.07 o 3 6 1 1.56 3.53 5.71 o 4 6 1 5308.77 5405.60 103.14 o 5 6 1 1030.35 1055.83 31.63 o 6 6 1 130.83 154.84 14.45 o 7 6 1 342.30 355.37 21.09 o 8 6 1 2577.32 2602.52 103.84 o 9 6 1 417.73 451.26 32.34 o 10 6 1 233.75 225.04 44.62 o 11 6 1 222.64 194.89 47.43 o -12 7 1 249.79 266.60 85.77 o -11 7 1 181.81 175.53 53.44 o -10 7 1 2.09 -10.29 21.25 o -9 7 1 2.71 32.53 22.60 o -8 7 1 1352.79 1236.93 40.92 o -7 7 1 192.08 188.88 15.05 o -6 7 1 904.40 918.14 23.01 o -5 7 1 1222.32 1278.89 26.79 o -4 7 1 6.74 9.34 7.54 o -3 7 1 665.23 629.27 22.70 o -2 7 1 268.37 256.61 16.23 o -1 7 1 1989.88 2069.46 42.07 o 0 7 1 2408.65 2335.31 59.04 o 1 7 1 200.20 186.69 12.29 o 2 7 1 3710.51 3768.02 81.78 o 3 7 1 2098.99 2108.78 51.67 o 4 7 1 1070.62 1087.41 28.97 o 5 7 1 35.63 38.50 5.32 o 6 7 1 3.43 8.12 7.51 o 7 7 1 842.03 899.61 33.74 o 8 7 1 2.12 8.34 13.50 o 9 7 1 194.33 164.74 36.44 o 10 7 1 2.96 -23.31 38.05 o 11 7 1 50.42 37.49 43.30 o -11 8 1 10.75 27.03 44.09 o -10 8 1 52.39 49.02 35.10 o -9 8 1 37.99 16.66 20.30 o -8 8 1 139.67 105.65 22.29 o -7 8 1 697.24 675.44 31.33 o -6 8 1 1.12 5.80 5.00 o -5 8 1 107.68 106.16 18.82 o -4 8 1 532.55 523.75 23.23 o -3 8 1 1156.93 1079.14 41.48 o -2 8 1 19.93 -2.54 13.44 o -1 8 1 107.27 125.42 14.45 o 0 8 1 660.50 690.26 29.76 o 1 8 1 491.22 595.53 21.97 o 2 8 1 232.22 216.13 16.95 o 3 8 1 266.36 283.04 20.17 o 4 8 1 91.66 67.85 14.69 o 5 8 1 12.18 3.42 13.52 o 6 8 1 126.75 139.91 29.68 o 7 8 1 12.33 33.36 15.21 o 8 8 1 153.62 140.36 22.01 o 9 8 1 4.41 -9.73 36.54 o 10 8 1 23.19 60.34 38.28 o 11 8 1 8.92 17.84 44.62 o -10 9 1 3.24 -5.36 34.91 o -9 9 1 12.32 8.69 28.16 o -8 9 1 152.75 87.20 23.57 o -7 9 1 84.63 55.15 21.32 o -6 9 1 0.14 8.44 17.72 o -5 9 1 80.93 59.20 18.59 o -4 9 1 58.90 42.62 19.32 o -3 9 1 26.08 16.60 16.78 o -2 9 1 32.96 43.17 19.93 o -1 9 1 128.44 114.30 9.23 o 0 9 1 757.29 795.74 35.33 o 1 9 1 270.86 322.72 21.21 o 2 9 1 695.82 735.47 28.86 o 3 9 1 415.43 433.80 22.89 o 4 9 1 374.24 384.46 24.55 o 5 9 1 34.76 42.11 13.68 o 6 9 1 0.35 5.82 14.82 o 7 9 1 12.78 40.01 17.38 o 8 9 1 27.87 24.30 31.05 o 9 9 1 84.74 61.65 47.38 o 10 9 1 22.28 7.15 39.42 o -10 10 1 211.15 187.41 47.46 o -9 10 1 137.46 144.52 40.32 o -8 10 1 1.50 -13.21 22.28 o -7 10 1 266.20 246.69 38.75 o -6 10 1 71.28 38.48 21.07 o -5 10 1 142.05 148.33 23.35 o -4 10 1 0.58 17.58 19.69 o -3 10 1 22.86 10.52 16.68 o -2 10 1 3.44 29.36 19.65 o -1 10 1 309.81 305.67 13.27 o 0 10 1 494.80 464.20 29.34 o 1 10 1 129.89 181.76 27.92 o 2 10 1 672.98 687.85 41.23 o 3 10 1 4.60 9.03 13.24 o 4 10 1 137.26 145.43 20.00 o 5 10 1 121.27 110.98 15.98 o 6 10 1 76.90 94.08 15.13 o 7 10 1 14.59 51.68 33.30 o 8 10 1 124.00 136.24 40.92 o 9 10 1 36.02 27.99 51.52 o -9 11 1 191.14 221.06 46.56 o -8 11 1 322.00 292.23 47.28 o -7 11 1 113.70 84.34 43.78 o -6 11 1 336.77 400.74 33.88 o -5 11 1 61.60 75.47 27.29 o -4 11 1 120.03 120.67 29.68 o -3 11 1 195.45 193.10 27.72 o -2 11 1 182.22 194.15 26.48 o -1 11 1 13.85 39.75 19.18 o 0 11 1 337.95 318.54 25.62 o 1 11 1 154.83 164.24 32.78 o 2 11 1 544.28 523.69 36.56 o 3 11 1 1299.76 1320.91 55.44 o 4 11 1 1182.44 1222.05 55.46 o 5 11 1 371.76 392.14 27.99 o 6 11 1 1179.20 1169.12 69.08 o 7 11 1 496.13 456.60 49.76 o 8 11 1 1.77 10.68 52.76 o -8 12 1 529.38 565.89 64.64 o -7 12 1 1572.89 1544.60 70.45 o -6 12 1 5.46 19.00 35.46 o -5 12 1 928.89 1022.06 53.85 o -4 12 1 189.37 229.79 32.01 o -3 12 1 122.94 162.41 28.04 o -2 12 1 1506.07 1382.20 57.11 o -1 12 1 795.71 756.24 47.64 o 0 12 1 8.87 0.61 21.36 o 1 12 1 166.71 224.60 35.55 o 2 12 1 1360.74 1372.03 72.45 o 3 12 1 166.94 176.06 23.87 o 4 12 1 347.74 416.30 34.97 o 5 12 1 1021.54 1012.01 55.76 o 6 12 1 41.26 10.85 34.48 o 7 12 1 1.05 62.62 54.11 o -7 13 1 0.05 14.72 37.51 o -6 13 1 470.62 506.30 59.28 o -5 13 1 1317.72 1357.09 65.99 o -4 13 1 26.80 36.31 26.28 o -3 13 1 1155.94 1328.22 61.65 o -2 13 1 2084.09 2104.99 83.05 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