#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206293.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_2206293_Fobs loop_ _publ_author_name 'Niemeyer, Mark' 'Hoffmann, Michael' _publ_section_title ; A dimeric aluminium amide, bis(trans-\m~2~-pentafluoroanilino-\k^2^N:N)bis[dimethylaluminium(III)] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1334 _journal_page_last m1336 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 82.240 _cell_angle_beta 84.870 _cell_angle_gamma 68.060 _cell_length_a 9.6510 _cell_length_b 10.5840 _cell_length_c 10.6810 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.7569 _[local]_cod_data_source_file sj6099Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nie170 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 122.41 _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' 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 1225.01 1268.75 2.10 o 2 0 0 847.75 940.41 2.62 o 3 0 0 1878.25 2057.07 4.72 o 4 0 0 1680.00 1755.05 5.16 o 5 0 0 248.29 223.12 2.10 o 6 0 0 144.26 211.66 2.36 o 7 0 0 35.95 34.02 1.05 o 8 0 0 429.83 435.48 4.02 o 9 0 0 230.82 228.81 3.24 o 10 0 0 0.01 -0.44 0.52 o 11 0 0 27.58 28.25 1.14 o -11 1 0 15.79 13.82 0.79 o -10 1 0 10.94 9.36 0.70 o -9 1 0 217.37 194.87 3.15 o -8 1 0 634.09 645.40 4.99 o -7 1 0 52.73 52.92 1.22 o -6 1 0 81.45 85.36 1.66 o -5 1 0 1382.27 1502.81 5.60 o -4 1 0 60.11 83.62 1.31 o -3 1 0 5.12 9.62 0.35 o -2 1 0 244.82 245.16 1.49 o -1 1 0 1337.60 1371.70 2.71 o 0 1 0 279.59 285.95 2.97 o 1 1 0 833.39 836.94 1.75 o 2 1 0 620.14 617.93 2.10 o 3 1 0 1393.46 1523.36 3.94 o 4 1 0 39.53 53.18 0.96 o 5 1 0 111.84 120.00 1.57 o 6 1 0 686.74 665.60 3.94 o 7 1 0 48.51 57.90 1.49 o 8 1 0 0.53 2.36 0.52 o 9 1 0 99.57 102.07 2.27 o 10 1 0 23.92 26.15 0.96 o 11 1 0 6.92 6.30 0.61 o 12 1 0 26.93 26.68 1.05 o -11 2 0 0.59 0.26 0.61 o -10 2 0 25.04 24.93 1.05 o -9 2 0 132.49 120.18 2.62 o -8 2 0 239.69 228.02 3.15 o -7 2 0 21.46 24.75 0.87 o -6 2 0 225.09 214.72 2.54 o -5 2 0 0.21 1.31 0.35 o -4 2 0 55.39 41.55 1.05 o -3 2 0 2048.57 2029.25 5.51 o -2 2 0 2680.35 2985.41 5.86 o 0 2 0 1221.48 1267.34 25.54 o 1 2 0 2004.48 1855.72 3.32 o 2 2 0 159.61 195.48 1.31 o 3 2 0 17.42 21.95 0.61 o 4 2 0 4666.44 4657.98 7.96 o 5 2 0 3972.62 3920.75 8.31 o 6 2 0 541.37 565.10 3.59 o 7 2 0 46.93 63.94 1.49 o 8 2 0 205.26 205.63 2.71 o 9 2 0 108.38 105.92 2.19 o 10 2 0 99.93 102.25 2.36 o 11 2 0 41.08 34.55 1.14 o 12 2 0 0.57 1.40 0.61 o -10 3 0 62.63 63.32 1.84 o -9 3 0 20.12 22.83 1.05 o -8 3 0 5.53 5.25 0.61 o -7 3 0 24.09 21.87 0.79 o -6 3 0 45.30 42.94 1.22 o -5 3 0 95.12 100.15 1.75 o -4 3 0 70.47 77.32 1.40 o -3 3 0 17.74 14.78 0.52 o -2 3 0 30.84 36.47 0.87 o -1 3 0 1500.25 1500.01 4.20 o 1 3 0 574.28 619.16 2.36 o 2 3 0 32.78 26.76 0.61 o 3 3 0 226.93 232.65 1.66 o 4 3 0 24.52 28.16 0.79 o 5 3 0 679.98 736.80 3.67 o 6 3 0 11.00 17.06 0.61 o 7 3 0 1529.22 1527.30 5.16 o 8 3 0 325.52 329.91 3.32 o 9 3 0 244.55 243.24 3.15 o 10 3 0 15.37 14.08 0.79 o 11 3 0 279.32 250.76 3.76 o 12 3 0 5.83 4.29 0.70 o -9 4 0 187.83 189.97 3.50 o -8 4 0 66.83 71.37 1.75 o -7 4 0 54.66 64.37 1.57 o -6 4 0 54.03 54.14 1.40 o -5 4 0 61.69 58.34 1.49 o -4 4 0 601.66 585.48 3.94 o -3 4 0 400.03 372.07 2.89 o -2 4 0 1.27 2.36 0.26 o -1 4 0 0.07 1.66 0.26 o 0 4 0 2081.67 2139.67 48.72 o 1 4 0 5251.23 4988.95 7.87 o 2 4 0 615.35 626.42 2.80 o 5 4 0 1.98 5.77 0.35 o 6 4 0 0.29 0.87 0.35 o 7 4 0 522.87 523.91 3.85 o 8 4 0 270.64 274.11 3.06 o 9 4 0 35.78 33.59 1.31 o 10 4 0 444.77 435.13 4.46 o 11 4 0 31.87 37.35 1.22 o 12 4 0 0.08 0.26 0.61 o -9 5 0 1.94 2.45 0.61 o -8 5 0 142.03 143.79 2.97 o -7 5 0 36.23 37.96 1.22 o -6 5 0 16.48 16.18 0.87 o -5 5 0 106.66 106.27 2.10 o -4 5 0 35.91 39.18 1.14 o -3 5 0 315.89 293.18 2.80 o -2 5 0 861.79 852.51 4.37 o -1 5 0 177.42 226.27 2.10 o 0 5 0 82.78 90.96 1.88 o 1 5 0 290.84 278.57 2.19 o 2 5 0 3.15 1.31 0.26 o 3 5 0 167.22 150.44 1.66 o 4 5 0 474.47 504.67 3.06 o 5 5 0 1.80 2.10 0.35 o 6 5 0 17.72 16.88 0.61 o 7 5 0 227.15 242.28 2.71 o 8 5 0 1063.82 1048.43 5.95 o 9 5 0 382.54 381.08 3.94 o 10 5 0 135.35 135.22 2.62 o 11 5 0 4.10 2.36 0.61 o 12 5 0 58.99 59.65 1.57 o -8 6 0 70.78 74.08 2.01 o -7 6 0 0.03 1.49 0.52 o -6 6 0 29.45 29.39 1.05 o -5 6 0 687.24 654.58 5.16 o -4 6 0 340.63 366.30 3.59 o -3 6 0 260.06 266.59 2.89 o -2 6 0 207.13 183.15 2.27 o -1 6 0 0.67 2.45 0.35 o 0 6 0 33.70 23.56 1.01 o 1 6 0 1975.02 1810.77 6.04 o 2 6 0 735.97 709.68 3.76 o 3 6 0 648.10 746.51 3.85 o 4 6 0 582.64 558.63 3.50 o 5 6 0 5.51 6.91 0.44 o 6 6 0 18.99 14.61 0.61 o 7 6 0 14.36 16.79 0.70 o 8 6 0 886.03 904.55 5.60 o 9 6 0 872.26 842.37 5.86 o 10 6 0 238.76 238.34 3.41 o 11 6 0 9.11 11.72 0.70 o 12 6 0 17.29 20.29 0.96 o -7 7 0 0.02 0.35 0.61 o -6 7 0 43.30 38.92 1.31 o -5 7 0 14.40 15.57 0.79 o -4 7 0 0.17 0.44 0.44 o -3 7 0 87.77 92.10 2.01 o -2 7 0 222.77 233.53 2.80 o -1 7 0 552.37 492.95 3.76 o 0 7 0 1034.02 1035.36 7.43 o 1 7 0 591.62 579.19 3.76 o 2 7 0 1576.28 1560.71 4.90 o 3 7 0 201.42 185.86 2.19 o 4 7 0 16.08 16.44 0.61 o 5 7 0 281.57 300.96 2.89 o 6 7 0 598.86 648.55 4.37 o 7 7 0 141.09 132.95 2.27 o 8 7 0 77.58 84.67 2.01 o 9 7 0 22.61 22.04 0.87 o 10 7 0 3.76 5.60 0.61 o 11 7 0 0.28 0.87 0.52 o 12 7 0 5.10 5.77 0.70 o -6 8 0 22.59 22.39 0.96 o -5 8 0 76.86 74.87 1.84 o -4 8 0 10.82 12.68 0.70 o -3 8 0 6.40 6.21 0.52 o -2 8 0 14.46 13.47 0.70 o -1 8 0 36.00 37.35 1.14 o 0 8 0 2.02 1.46 0.31 o 1 8 0 1.68 1.57 0.44 o 2 8 0 6.29 5.34 0.52 o 3 8 0 656.51 612.42 4.20 o 4 8 0 183.34 199.42 2.54 o 5 8 0 2.61 8.75 0.52 o 6 8 0 293.67 293.88 3.24 o 7 8 0 28.16 20.90 0.96 o 8 8 0 32.92 31.40 1.05 o 9 8 0 4.43 5.60 0.52 o 10 8 0 150.16 149.65 2.89 o 11 8 0 0.87 1.49 0.52 o 12 8 0 18.18 20.12 1.05 o -5 9 0 0.48 1.22 0.61 o -4 9 0 4.39 5.60 0.61 o -3 9 0 53.31 52.83 1.57 o -2 9 0 1.03 2.27 0.52 o -1 9 0 172.96 161.63 2.62 o 0 9 0 84.00 80.76 1.66 o 1 9 0 0.06 -0.09 0.44 o 2 9 0 651.14 629.13 4.64 o 3 9 0 1416.53 1388.67 6.82 o 4 9 0 159.41 166.88 2.54 o 5 9 0 11.54 10.85 0.61 o 6 9 0 508.70 477.03 4.20 o 7 9 0 527.19 508.78 4.55 o 8 9 0 53.19 62.27 1.49 o 9 9 0 95.99 96.56 2.36 o 10 9 0 7.27 6.82 0.61 o 11 9 0 18.35 19.42 0.96 o 12 9 0 179.35 189.45 3.67 o -4 10 0 0.73 0.52 0.61 o -3 10 0 33.17 25.45 1.05 o -2 10 0 31.68 29.04 0.96 o -1 10 0 2.18 2.27 0.52 o 0 10 0 6.50 7.12 0.52 o 1 10 0 241.10 249.10 3.32 o 2 10 0 5.92 6.56 0.61 o 3 10 0 479.30 480.70 4.37 o 4 10 0 0.10 0.44 0.44 o 5 10 0 29.70 38.13 1.05 o 6 10 0 39.33 40.23 1.14 o 7 10 0 12.10 10.67 0.61 o 8 10 0 15.64 13.99 0.79 o 9 10 0 174.65 184.20 3.24 o 10 10 0 0.18 -0.17 0.61 o 11 10 0 55.17 54.75 1.57 o -3 11 0 8.04 9.53 0.79 o -2 11 0 20.59 22.22 0.96 o -1 11 0 14.04 13.64 0.70 o 0 11 0 5.39 5.16 0.43 o 1 11 0 22.29 26.15 0.96 o 2 11 0 13.93 13.38 0.79 o 3 11 0 105.54 104.87 2.36 o 4 11 0 48.89 45.83 1.22 o 5 11 0 21.91 23.00 0.87 o 6 11 0 30.79 32.36 1.05 o 7 11 0 22.04 27.20 0.96 o 8 11 0 35.51 42.68 1.31 o 9 11 0 57.66 53.53 1.49 o 10 11 0 3.34 1.14 0.70 o -1 12 0 17.35 18.72 0.96 o 0 12 0 47.48 51.82 1.05 o 1 12 0 71.68 74.52 1.84 o 2 12 0 72.94 68.13 1.84 o 3 12 0 31.40 34.37 1.05 o 4 12 0 8.81 9.97 0.70 o 5 12 0 23.03 18.98 0.96 o 6 12 0 143.85 159.45 3.06 o 7 12 0 5.99 6.21 0.61 o 8 12 0 19.87 25.19 0.96 o 9 12 0 0.90 0.61 0.61 o 1 13 0 0.56 0.52 0.61 o 2 13 0 11.60 10.58 0.79 o 3 13 0 42.44 47.14 1.49 o 4 13 0 14.41 12.77 0.79 o 5 13 0 0.00 1.05 0.61 o 6 13 0 0.84 -0.61 0.61 o 7 13 0 0.14 -0.61 0.61 o 8 13 0 22.68 25.54 1.05 o -7 -13 1 33.68 39.01 1.31 o -6 -13 1 92.04 103.47 2.27 o 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403.15 401.20 3.50 o -1 -8 1 0.29 0.61 0.44 o 0 -8 1 41.32 40.64 0.80 o 1 -8 1 193.74 186.47 2.62 o 2 -8 1 585.05 585.22 4.72 o 3 -8 1 6.81 7.35 0.61 o 4 -8 1 1.72 1.92 0.52 o 5 -8 1 9.57 10.06 0.61 o 6 -8 1 78.06 77.41 2.01 o -12 -7 1 4.74 2.89 0.70 o -11 -7 1 3.51 8.22 0.70 o -10 -7 1 272.69 291.17 3.85 o -9 -7 1 148.03 149.39 2.71 o -8 -7 1 23.05 24.31 0.96 o -7 -7 1 30.59 30.87 0.96 o -6 -7 1 599.55 573.33 4.20 o -5 -7 1 85.85 82.13 1.66 o -4 -7 1 84.77 85.28 1.66 o -3 -7 1 195.18 190.67 2.27 o -2 -7 1 132.93 106.88 1.75 o -1 -7 1 188.50 178.16 2.19 o 0 -7 1 11.44 8.62 0.37 o 1 -7 1 91.26 75.22 1.66 o 2 -7 1 26.90 22.48 0.87 o 3 -7 1 78.20 73.12 1.84 o 4 -7 1 3.76 4.20 0.52 o 5 -7 1 20.52 20.82 0.87 o 6 -7 1 67.18 61.22 1.75 o 7 -7 1 1.28 -0.17 0.61 o -12 -6 1 2.97 1.66 0.61 o -11 -6 1 79.98 73.91 1.84 o -10 -6 1 30.52 29.04 0.96 o -9 -6 1 444.83 434.43 4.29 o -8 -6 1 461.89 463.56 4.11 o -7 -6 1 115.31 106.01 2.01 o -6 -6 1 1.40 2.01 0.35 o -5 -6 1 67.23 52.48 1.31 o -4 -6 1 264.10 224.61 2.27 o -3 -6 1 0.63 4.64 0.35 o -2 -6 1 974.81 1018.87 4.55 o -1 -6 1 23.09 18.45 0.61 o 0 -6 1 627.39 664.63 7.35 o 1 -6 1 473.94 468.46 3.41 o 2 -6 1 554.50 522.86 3.76 o 3 -6 1 366.05 348.54 3.32 o 4 -6 1 0.82 0.96 0.44 o 5 -6 1 203.84 200.99 2.97 o 6 -6 1 290.12 285.31 3.67 o 7 -6 1 139.48 127.26 2.80 o 8 -6 1 61.58 62.36 1.92 o -12 -5 1 22.58 24.14 0.96 o -11 -5 1 82.79 78.98 1.84 o -10 -5 1 50.24 53.27 1.57 o -9 -5 1 0.94 0.87 0.52 o -8 -5 1 0.14 1.57 0.52 o -7 -5 1 272.16 279.97 2.97 o -6 -5 1 110.03 114.32 1.84 o -5 -5 1 841.45 842.98 4.29 o -4 -5 1 902.67 1075.72 4.55 o -3 -5 1 1090.41 1146.30 4.55 o -2 -5 1 1447.05 1431.70 4.90 o -1 -5 1 1187.13 1226.68 4.55 o 0 -5 1 1262.53 1254.50 25.32 o 1 -5 1 2.78 7.17 0.44 o 2 -5 1 240.40 263.27 2.54 o 3 -5 1 20.89 33.32 0.96 o 4 -5 1 508.93 528.89 4.02 o 5 -5 1 9.19 10.32 0.61 o 6 -5 1 810.40 805.98 5.69 o 7 -5 1 4.86 4.64 0.61 o 8 -5 1 95.12 87.20 2.54 o 9 -5 1 30.56 29.74 1.14 o -12 -4 1 10.00 10.76 0.79 o -11 -4 1 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