#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181222 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/00/2230093.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_2230093_Fobs loop_ _publ_author_name 'Burlakov, Vladimir V.' 'Arndt, Perdita' 'Spannenberg, Anke' 'Rosenthal, Uwe' _publ_section_title ; Tris(\h^5^-cyclopentadienyl)hafnium(III) ; _journal_coeditor_code NG5148 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m629 _journal_volume 67 _journal_year 2011 _space_group_IT_number 176 _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 7.9772 _cell_length_b 7.9772 _cell_length_c 10.2975 _exptl_crystal_F_000 354.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file ng5148Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ks1163h in P6(3)/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 205.64 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -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 0 1 0 4929.30 5336.42 141.64 o -1 2 0 5384.70 5727.45 239.27 o 0 2 0 3120.04 3439.64 162.33 o -2 3 0 5507.78 5529.68 203.01 o -1 3 0 2591.98 2573.04 91.28 o 0 3 0 13690.17 12939.22 304.69 o -3 4 0 5264.83 5073.17 90.33 o -2 4 0 20900.31 19439.68 446.77 o -1 4 0 1418.94 1335.33 42.66 o 0 4 0 3101.87 2922.51 80.36 o -4 5 0 8981.77 8373.08 194.73 o -3 5 0 1899.83 1772.82 39.81 o -2 5 0 1145.17 1030.31 26.92 o -1 5 0 5422.01 5036.94 128.58 o 0 5 0 1422.32 1342.38 53.86 o -5 6 0 1254.62 1270.35 37.36 o -4 6 0 1670.35 1640.73 41.95 o -3 6 0 4720.99 4404.85 127.69 o -2 6 0 2869.18 2680.89 88.53 o -1 6 0 2424.34 2271.39 91.59 o 0 6 0 4849.21 4597.83 216.09 o -6 7 0 1395.78 1354.68 50.31 o -5 7 0 6783.88 6635.13 198.16 o -4 7 0 1265.13 1234.33 37.17 o -3 7 0 1695.68 1627.42 52.73 o -2 7 0 9811.49 9171.48 353.14 o -1 7 0 1094.86 1071.05 47.87 o 0 7 0 461.61 460.70 21.85 o -7 8 0 2947.56 2848.42 131.82 o -6 8 0 1887.54 1790.48 75.79 o -5 8 0 1093.02 1092.46 31.90 o -4 8 0 3137.46 2984.08 125.91 o -3 8 0 962.07 959.60 35.37 o -2 8 0 927.02 892.67 39.93 o -1 8 0 3123.02 2939.66 159.48 o 0 8 0 691.80 705.24 44.72 o -7 9 0 784.07 741.64 36.97 o -6 9 0 3818.05 3849.98 169.39 o -5 9 0 469.63 530.89 27.02 o -4 9 0 621.21 615.57 31.17 o -3 9 0 1997.47 2080.81 111.89 o -2 9 0 569.86 531.38 31.21 o 0 1 1 16847.65 18847.95 515.78 o -1 2 1 1703.36 2049.53 73.21 o 0 2 1 3808.31 3909.31 91.43 o -2 3 1 10147.07 10186.30 255.33 o -1 3 1 18292.75 17745.26 352.80 o 0 3 1 5.09 32.72 13.44 o -3 4 1 7281.67 6964.44 122.87 o -2 4 1 107.56 126.34 12.77 o -1 4 1 12144.48 11478.16 196.16 o 0 4 1 4973.14 4631.68 76.42 o -4 5 1 130.95 155.94 13.22 o -3 5 1 5794.23 5846.98 174.43 o -2 5 1 5265.01 5027.91 111.65 o -1 5 1 175.20 181.16 14.29 o 0 5 1 5409.12 5117.63 102.70 o -5 6 1 7084.20 6750.39 125.53 o -4 6 1 5534.14 5177.61 88.12 o -3 6 1 414.37 440.60 14.53 o -2 6 1 4324.82 3972.47 84.53 o -1 6 1 4648.81 4342.57 102.26 o 0 6 1 51.96 65.98 14.70 o -6 7 1 2920.19 2854.54 64.66 o -5 7 1 35.67 46.02 13.28 o -4 7 1 3522.76 3409.51 65.22 o -3 7 1 4903.26 4658.53 114.41 o -2 7 1 11.26 30.15 14.47 o -1 7 1 3874.13 3591.37 100.27 o 0 7 1 2249.75 2209.63 66.83 o -7 8 1 0.02 16.62 17.13 o -6 8 1 2460.08 2403.51 57.43 o -5 8 1 2828.92 2733.94 67.05 o -4 8 1 285.76 279.38 14.64 o -3 8 1 3222.31 3154.63 97.34 o -2 8 1 3069.18 2953.08 92.91 o -1 8 1 29.05 33.36 15.60 o 0 8 1 2701.76 2642.68 107.76 o -7 9 1 2088.29 1959.04 55.83 o -6 9 1 25.14 30.62 15.52 o -5 9 1 2662.36 2610.65 81.22 o -4 9 1 1722.45 1686.54 56.33 o -3 9 1 174.61 161.40 16.40 o -2 9 1 1670.76 1605.89 64.67 o 0 0 2 42288.22 41295.14 157.44 o 0 1 2 3829.67 3989.92 34.23 o -1 2 2 9275.93 9121.31 81.16 o 0 2 2 2299.23 2288.81 30.27 o -2 3 2 3331.88 3572.83 122.67 o -1 3 2 4074.26 4171.56 96.80 o 0 3 2 11179.59 10630.40 120.10 o -3 4 2 2627.27 2772.32 91.18 o -2 4 2 13145.73 13720.34 438.34 o -1 4 2 2932.60 2802.50 43.06 o 0 4 2 2212.62 2128.91 38.00 o -4 5 2 7857.62 7411.48 150.90 o -3 5 2 1167.38 1228.22 43.65 o -2 5 2 1093.34 1129.25 38.95 o -1 5 2 5875.72 5481.10 98.72 o 0 5 2 1240.09 1175.93 18.29 o -5 6 2 1908.31 1837.83 36.61 o -4 6 2 1780.63 1824.24 53.64 o -3 6 2 5206.12 5502.35 200.21 o -2 6 2 2045.48 1978.27 42.51 o -1 6 2 1696.98 1618.04 32.16 o 0 6 2 4718.49 4587.21 92.28 o -6 7 2 1207.02 1171.55 29.11 o -5 7 2 4841.31 4746.51 95.72 o -4 7 2 1038.96 1102.08 36.03 o -3 7 2 1591.59 1539.51 36.58 o -2 7 2 6206.19 5990.58 144.64 o -1 7 2 833.30 807.27 19.85 o 0 7 2 374.80 379.41 16.74 o -7 8 2 2768.56 2702.98 88.26 o -6 8 2 1212.45 1191.55 29.70 o -5 8 2 771.07 775.05 18.59 o -4 8 2 3328.58 3238.72 94.39 o -3 8 2 1105.36 1058.47 27.83 o -2 8 2 889.06 862.67 26.09 o -1 8 2 3093.61 2983.90 88.70 o 0 8 2 744.05 720.52 26.99 o -6 9 2 3193.46 3159.71 93.26 o -5 9 2 450.25 465.10 16.75 o -4 9 2 490.16 504.48 17.47 o -3 9 2 2082.18 2092.18 77.88 o 0 1 3 8679.88 8729.80 33.84 o -1 2 3 124.77 136.86 11.90 o 0 2 3 8476.76 8188.13 54.76 o -2 3 3 5864.13 5821.17 102.39 o -1 3 3 9962.36 9847.17 84.72 o 0 3 3 79.81 316.33 49.01 o -3 4 3 3524.87 3485.93 83.78 o -2 4 3 0.00 8.71 11.89 o -1 4 3 7154.08 7108.28 91.03 o 0 4 3 4511.71 4265.22 71.63 o -4 5 3 1.88 13.67 12.75 o -3 5 3 4836.89 5314.63 198.01 o -2 5 3 5525.83 5723.76 160.70 o -1 5 3 111.56 120.59 13.71 o 0 5 3 5480.50 5165.42 98.82 o -5 6 3 4445.66 4438.91 91.01 o -4 6 3 3877.75 4214.80 156.90 o -3 6 3 40.35 60.94 13.25 o -2 6 3 3204.91 3279.45 82.92 o -1 6 3 2752.14 2682.21 55.05 o 0 6 3 0.01 10.63 14.14 o -6 7 3 2252.27 2261.58 46.52 o -5 7 3 40.26 49.49 14.26 o -4 7 3 3263.76 3655.17 139.68 o -3 7 3 3770.32 4160.41 157.02 o -2 7 3 13.66 16.94 14.75 o -1 7 3 2288.09 2236.85 53.52 o 0 7 3 2700.57 2640.72 71.37 o -7 8 3 17.45 17.77 15.60 o -6 8 3 1533.47 1573.46 39.33 o -5 8 3 1878.23 2022.75 69.60 o -4 8 3 0.29 15.56 15.08 o -3 8 3 2277.60 2243.46 67.66 o -2 8 3 1923.99 1921.13 50.42 o -1 8 3 1.45 21.66 16.40 o -6 9 3 1.16 15.34 16.88 o -5 9 3 1957.81 2158.66 77.34 o -4 9 3 1801.16 1975.45 79.33 o -3 9 3 23.65 34.12 17.04 o 0 0 4 5257.46 5456.83 44.81 o 0 1 4 1646.47 1695.12 13.63 o -1 2 4 9940.04 10144.66 70.09 o 0 2 4 2404.66 2495.32 15.06 o -2 3 4 1290.13 1277.92 13.64 o -1 3 4 3520.00 3710.69 26.75 o 0 3 4 5833.49 5879.49 49.42 o -3 4 4 500.13 503.70 12.81 o -2 4 4 6058.92 6278.73 101.21 o -1 4 4 2997.71 3083.60 31.47 o 0 4 4 1328.82 1331.78 15.65 o -4 5 4 4911.42 4938.05 82.59 o -3 5 4 501.53 578.20 20.29 o -2 5 4 927.76 954.66 18.37 o -1 5 4 5043.31 5050.02 88.29 o 0 5 4 1078.93 1099.30 17.81 o -5 6 4 1903.16 1913.81 44.25 o -4 6 4 1512.38 1708.68 56.30 o -3 6 4 4717.85 5263.15 189.15 o -2 6 4 1006.55 1058.01 18.38 o -1 6 4 734.01 765.42 14.88 o 0 6 4 3989.47 3987.62 84.51 o -6 7 4 714.17 764.86 16.23 o -5 7 4 2085.41 2302.45 73.45 o -4 7 4 777.59 919.54 36.50 o -3 7 4 1091.86 1261.63 44.44 o -2 7 4 1905.93 2017.63 45.82 o -1 7 4 398.10 410.17 16.68 o 0 7 4 326.56 346.19 16.25 o -7 8 4 2048.29 2117.93 51.90 o -6 8 4 411.57 447.44 15.81 o -5 8 4 364.44 428.26 17.07 o -4 8 4 3140.45 3686.55 164.58 o -3 8 4 931.29 965.88 26.54 o -2 8 4 637.07 634.81 16.74 o -1 8 4 2553.96 2519.19 75.34 o 0 1 5 4512.52 4743.07 21.89 o -1 2 5 583.75 679.91 12.03 o 0 2 5 4757.54 5103.53 29.54 o -2 3 5 3854.89 4036.38 32.74 o -1 3 5 3955.27 4189.45 30.83 o 0 3 5 88.55 109.06 12.06 o -3 4 5 2747.05 2764.03 29.16 o -2 4 5 20.69 44.90 12.52 o -1 4 5 2688.80 2840.89 29.05 o 0 4 5 2635.34 2769.59 34.47 o -4 5 5 40.20 58.70 12.99 o -3 5 5 3098.46 3178.03 37.88 o -2 5 5 3292.35 3455.34 47.83 o -1 5 5 349.15 377.00 13.42 o 0 5 5 3504.63 3709.25 60.53 o -5 6 5 1903.61 2062.30 37.46 o -4 6 5 1596.77 1723.63 30.38 o -3 6 5 313.15 352.63 13.56 o -2 6 5 1906.89 2028.81 41.74 o -1 6 5 1642.21 1698.99 35.30 o 0 6 5 22.73 39.68 14.45 o -6 7 5 1421.12 1489.02 35.54 o -5 7 5 24.87 31.50 14.79 o -4 7 5 2032.14 2224.55 76.41 o -3 7 5 2264.63 2370.95 55.15 o -2 7 5 10.82 18.90 15.01 o -1 7 5 1216.41 1303.89 27.48 o 0 7 5 1868.90 1954.87 40.34 o -6 8 5 1094.54 1155.56 31.65 o -5 8 5 1197.29 1374.36 51.95 o -4 8 5 78.83 78.34 16.04 o -3 8 5 1203.30 1327.89 45.13 o -2 8 5 933.66 1025.81 29.46 o 0 0 6 2062.99 2021.38 31.76 o 0 1 6 563.76 622.42 11.70 o -1 2 6 4860.08 5207.41 35.38 o 0 2 6 2026.25 2092.09 13.95 o -2 3 6 694.81 714.31 12.51 o -1 3 6 1078.98 1254.22 13.53 o 0 3 6 2487.13 2582.45 21.73 o -3 4 6 134.80 152.58 13.16 o -2 4 6 2770.61 2977.26 32.39 o -1 4 6 795.41 899.99 13.70 o 0 4 6 758.16 773.19 13.45 o -4 5 6 2364.16 2563.08 35.33 o -3 5 6 359.63 391.35 13.31 o -2 5 6 815.70 877.65 14.68 o -1 5 6 2654.95 2809.60 37.66 o 0 5 6 1052.78 1120.34 15.97 o -5 6 6 612.41 684.59 14.63 o -4 6 6 532.01 599.02 14.66 o -3 6 6 2643.63 2823.72 49.85 o -2 6 6 446.48 491.67 15.39 o -1 6 6 265.04 315.05 14.60 o 0 6 6 2161.74 2279.49 41.18 o -6 7 6 356.11 416.27 15.94 o -5 7 6 884.18 944.20 22.75 o -4 7 6 617.98 681.97 15.95 o -3 7 6 517.00 549.58 15.85 o -2 7 6 664.02 743.62 19.01 o -1 7 6 111.29 145.38 15.88 o 0 7 6 401.33 429.03 16.84 o -5 8 6 187.63 206.94 16.41 o -4 8 6 1775.15 1921.53 67.24 o -3 8 6 394.18 421.62 17.06 o 0 1 7 2103.67 2138.70 13.59 o -1 2 7 127.58 173.71 11.88 o 0 2 7 1188.23 1271.71 13.20 o -2 3 7 2207.12 2240.65 18.07 o -1 3 7 1258.14 1348.89 14.44 o 0 3 7 14.59 27.50 13.17 o -3 4 7 2576.01 2629.74 25.06 o -2 4 7 4.63 23.50 12.73 o -1 4 7 740.12 796.09 13.55 o 0 4 7 1203.78 1241.73 17.15 o -4 5 7 10.97 20.07 13.41 o -3 5 7 1385.04 1510.25 23.25 o -2 5 7 928.43 966.54 14.42 o -1 5 7 108.88 124.26 13.46 o 0 5 7 1094.05 1167.12 18.78 o -5 6 7 653.13 720.94 15.29 o -4 6 7 464.46 505.52 14.68 o -3 6 7 93.89 101.10 13.93 o -2 6 7 1099.26 1176.99 21.06 o -1 6 7 1037.97 1062.06 21.67 o 0 6 7 13.04 21.13 15.25 o -6 7 7 725.45 768.00 21.41 o -5 7 7 9.95 19.33 15.53 o -4 7 7 671.52 699.75 15.88 o -3 7 7 1070.67 1161.42 31.79 o -2 7 7 3.90 19.06 16.15 o -1 7 7 716.11 785.13 17.93 o 0 0 8 1776.76 1666.52 31.97 o 0 1 8 152.08 150.89 12.00 o -1 2 8 1342.08 1277.17 13.60 o 0 2 8 1177.35 1173.60 13.54 o -2 3 8 396.21 387.35 13.24 o -1 3 8 106.38 110.61 12.93 o 0 3 8 957.50 929.89 14.39 o -3 4 8 118.25 106.24 13.44 o -2 4 8 1305.74 1313.04 14.63 o -1 4 8 27.35 23.99 13.10 o 0 4 8 385.48 403.48 14.17 o -4 5 8 884.78 930.42 15.15 o -3 5 8 253.93 249.98 14.40 o -2 5 8 470.93 476.89 14.22 o -1 5 8 851.42 807.16 14.93 o 0 5 8 678.36 705.12 15.59 o -5 6 8 37.68 44.64 15.27 o -4 6 8 70.54 76.91 14.90 o -3 6 8 841.09 825.87 15.36 o -2 6 8 202.44 288.09 25.26 o -1 6 8 123.40 131.39 15.53 o 0 6 8 755.23 739.40 17.01 o -4 7 8 391.18 421.57 16.54 o -3 7 8 162.05 229.62 18.06 o 0 1 9 847.47 756.81 12.81 o -1 2 9 0.34 -2.70 12.77 o 0 2 9 124.52 69.87 12.69 o -2 3 9 878.48 757.44 14.11 o -1 3 9 399.78 386.84 19.19 o 0 3 9 2.38 4.64 13.67 o -3 4 9 1376.22 1323.12 17.24 o -2 4 9 0.04 411.78 89.10 o -1 4 9 239.08 189.76 14.12 o 0 4 9 324.66 273.43 14.43 o -4 5 9 1.60 5.89 14.85 o -3 5 9 491.96 431.77 15.39 o -2 5 9 203.91 222.55 20.97 o -1 5 9 3.68 20.16 15.16 o 0 5 9 232.46 190.47 15.86 o -5 6 9 229.03 195.75 16.32 o -4 6 9 117.83 87.49 15.60 o -3 6 9 0.00 17.38 15.72 o -2 6 9 398.97 366.45 16.88 o -1 6 9 487.12 433.08 16.82 o 0 0 10 837.11 695.16 34.27 o 0 1 10 42.02 29.51 12.96 o -1 2 10 289.08 122.48 13.41 o 0 2 10 335.73 276.77 14.39 o -2 3 10 126.97 88.11 14.41 o -1 3 10 21.40 20.66 14.18 o 0 3 10 287.71 152.12 14.88 o -3 4 10 61.12 53.82 14.91 o -2 4 10 503.42 352.19 15.43 o -1 4 10 5.17 52.37 14.80 o 0 4 10 129.38 98.30 15.49 o -4 5 10 246.73 150.37 16.29 o -3 5 10 63.89 44.51 16.12 o -2 5 10 104.96 78.79 15.64 o -1 5 10 208.62 93.15 15.88 o 0 1 11 186.26 54.95 14.17 o -1 2 11 0.03 7.90 14.81 o 0 2 11 61.37 17.73 14.64 o -2 3 11 150.23 36.10 15.65 o -1 3 11 162.99 53.13 15.75 o 0 3 11 2.65 11.45 15.96 o -3 4 11 152.30 40.02 16.35 o -2 4 11 0.08 18.81 16.65 o -1 4 11 126.70 34.95 16.23 o 0 0 12 131.53 -10.74 36.48 o 0 1 12 23.90 17.53 15.70 o