#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229321.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_2229321_Fobs loop_ _publ_author_name 'Issa-Madongo, Mathurin' 'Mu, Ying' _publ_section_title ; [N-((E)-2-{[2-(Dimethylamino)ethyl]iminomethyl}phenyl)-N-(2,6-dimethylphenyl)anilinido-\k^3^N,N',N'']ethylzinc ; _journal_coeditor_code BH2336 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m364 _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 99.256 _cell_angle_gamma 90.000 _cell_length_a 7.3664 _cell_length_b 13.8485 _cell_length_c 20.2961 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file bh2336Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fx in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.64 _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 94.37 211.38 49.12 o 3 0 0 1766.52 2176.81 173.01 o 4 0 0 1640.17 1579.88 175.73 o 5 0 0 1762.19 2147.17 301.48 o 7 0 0 158.30 218.11 93.49 o 1 1 0 4873.86 5555.08 376.33 o 2 1 0 373.78 563.79 50.78 o 3 1 0 302.43 321.89 29.38 o 4 1 0 1397.05 1613.79 91.87 o 5 1 0 1555.78 1736.69 233.48 o 6 1 0 724.06 926.16 160.99 o 7 1 0 562.21 695.42 146.44 o 9 1 0 96.19 163.20 172.56 o 1 2 0 39855.57 50033.88 4908.13 o 2 2 0 7224.94 8352.20 445.35 o 3 2 0 2305.06 2563.31 136.14 o 4 2 0 2003.91 2163.04 129.52 o 5 2 0 180.79 230.72 58.14 o 6 2 0 473.21 663.39 89.82 o 7 2 0 88.15 121.84 50.60 o 8 2 0 20.93 107.03 64.77 o 9 2 0 51.53 289.71 203.18 o 1 3 0 8702.29 9992.42 447.92 o 2 3 0 778.90 962.30 44.31 o 3 3 0 192.68 264.08 26.47 o 4 3 0 424.88 482.12 46.60 o 5 3 0 438.95 757.92 121.70 o 6 3 0 156.71 114.77 45.93 o 7 3 0 67.10 41.88 67.56 o 8 3 0 120.98 68.32 59.71 o 9 3 0 73.72 100.32 155.99 o 0 4 0 367.75 245.27 62.21 o 1 4 0 1940.26 2017.82 96.84 o 2 4 0 10131.40 11840.64 564.49 o 3 4 0 4113.99 5199.60 218.58 o 4 4 0 629.25 712.29 50.53 o 5 4 0 469.30 504.13 120.25 o 6 4 0 89.62 114.31 44.08 o 7 4 0 93.33 160.71 65.90 o 8 4 0 30.50 201.03 83.12 o 9 4 0 0.90 156.82 77.40 o 1 5 0 37.33 44.50 8.29 o 2 5 0 1225.02 1347.19 63.79 o 3 5 0 42.76 57.15 14.29 o 4 5 0 37.31 112.88 43.27 o 5 5 0 33.09 43.40 28.77 o 6 5 0 159.68 184.78 39.62 o 7 5 0 84.94 86.97 31.58 o 8 5 0 5.41 92.37 66.79 o 9 5 0 1.48 74.29 44.27 o 0 6 0 2040.19 2028.87 132.21 o 1 6 0 2540.45 2591.18 127.03 o 2 6 0 1273.30 1498.02 69.80 o 3 6 0 392.53 443.09 48.26 o 4 6 0 144.88 140.18 23.82 o 5 6 0 16.48 16.40 23.96 o 6 6 0 4.67 0.32 24.84 o 7 6 0 119.08 149.16 38.30 o 8 6 0 46.86 36.55 29.86 o 1 7 0 73.57 71.11 6.68 o 2 7 0 133.24 172.50 12.52 o 3 7 0 563.48 739.73 92.51 o 4 7 0 12.78 29.11 40.29 o 5 7 0 17.76 2.88 22.97 o 6 7 0 0.73 63.06 30.39 o 7 7 0 12.31 13.18 36.32 o 8 7 0 0.02 2.50 33.76 o 0 8 0 123.86 160.29 67.43 o 1 8 0 236.71 203.90 10.57 o 2 8 0 265.59 288.04 14.23 o 3 8 0 2.69 0.34 14.19 o 4 8 0 6.12 23.45 15.88 o 5 8 0 89.65 105.95 28.34 o 6 8 0 12.19 19.08 22.67 o 7 8 0 9.39 -14.64 24.76 o 8 8 0 0.76 -45.36 52.24 o 1 9 0 110.80 100.88 29.11 o 2 9 0 45.52 59.84 13.13 o 3 9 0 238.94 260.17 30.53 o 4 9 0 48.77 61.16 15.61 o 5 9 0 356.54 436.17 86.76 o 6 9 0 442.28 523.73 80.59 o 7 9 0 87.24 159.97 65.20 o 8 9 0 21.87 26.17 31.56 o 0 10 0 634.12 615.99 85.78 o 1 10 0 1572.16 1682.67 109.79 o 2 10 0 567.95 516.34 36.28 o 3 10 0 66.86 99.42 20.19 o 4 10 0 58.88 49.18 12.36 o 5 10 0 4.03 -13.63 13.82 o 6 10 0 28.38 24.49 17.10 o 7 10 0 15.57 -22.72 23.16 o 1 11 0 70.25 105.81 38.09 o 2 11 0 60.90 47.24 6.09 o 3 11 0 13.26 20.44 6.87 o 4 11 0 59.52 65.69 19.85 o 5 11 0 206.04 239.36 22.05 o 6 11 0 174.25 153.52 21.38 o 7 11 0 116.71 106.87 21.94 o 0 12 0 2792.13 3489.71 366.25 o 1 12 0 364.22 469.35 58.78 o 2 12 0 34.98 43.32 6.83 o 3 12 0 305.76 328.75 14.80 o 4 12 0 304.59 256.55 25.58 o 5 12 0 142.09 143.39 26.66 o 6 12 0 4.08 -2.74 13.10 o 7 12 0 3.23 6.28 36.99 o 1 13 0 143.60 144.08 45.64 o 2 13 0 1.58 18.09 25.88 o 3 13 0 133.21 121.42 14.88 o 4 13 0 178.19 212.12 21.69 o 5 13 0 41.56 42.89 12.60 o 6 13 0 11.84 17.70 13.32 o 0 14 0 298.52 444.06 143.97 o 1 14 0 685.99 852.14 79.41 o 2 14 0 428.04 578.91 57.38 o 3 14 0 194.15 154.99 53.52 o 4 14 0 143.17 165.94 22.19 o 5 14 0 62.40 68.27 28.26 o 1 15 0 29.01 3.85 37.77 o 2 15 0 2.52 13.48 33.07 o 3 15 0 1.58 -28.42 29.84 o 4 15 0 31.87 38.51 68.95 o 5 15 0 75.96 97.15 39.61 o 0 16 0 267.72 376.12 86.28 o 1 16 0 152.43 250.43 67.37 o 2 16 0 203.06 213.55 64.35 o 3 16 0 92.28 72.34 43.48 o 4 16 0 9.97 43.11 41.00 o 1 17 0 0.04 -28.68 40.74 o 2 17 0 2.48 19.14 39.67 o 3 17 0 0.14 30.11 108.80 o -5 1 1 391.11 592.13 72.86 o -4 1 1 102.58 191.00 29.46 o -3 1 1 217.02 264.92 29.40 o -2 1 1 2662.56 3146.04 239.74 o -1 1 1 1749.05 2085.38 42.82 o 1 1 1 108.83 138.86 9.03 o 2 1 1 3701.84 4516.80 343.81 o 3 1 1 1.09 -18.47 22.75 o 4 1 1 2.34 2.39 24.47 o 5 1 1 30.90 67.57 59.27 o 6 1 1 8.10 -16.33 50.42 o 7 1 1 106.87 673.53 379.35 o 8 1 1 11.59 112.91 85.39 o 9 1 1 6.10 -10.25 56.63 o -7 2 1 284.95 290.22 82.11 o -6 2 1 154.65 163.07 74.39 o -5 2 1 21.26 1654.40 251.13 o -4 2 1 794.05 1002.59 71.12 o -3 2 1 1453.94 1826.77 77.76 o -2 2 1 7033.01 7938.45 395.49 o -1 2 1 4622.21 5011.31 146.12 o 0 2 1 1002.14 938.96 24.39 o 1 2 1 540.31 643.57 19.43 o 2 2 1 4.97 -1.35 24.86 o 3 2 1 151.84 192.54 36.95 o 4 2 1 381.56 479.12 56.99 o 5 2 1 11.94 -22.95 29.67 o 6 2 1 654.19 995.15 112.61 o 7 2 1 292.33 221.50 56.49 o 8 2 1 59.23 79.68 39.44 o 9 2 1 10.34 99.58 56.39 o -7 3 1 66.64 163.96 66.80 o -6 3 1 63.05 95.88 51.30 o -4 3 1 1395.64 1757.22 106.18 o -3 3 1 16.49 39.69 24.02 o -2 3 1 9887.21 11423.97 544.90 o -1 3 1 3023.39 3398.77 114.71 o 0 3 1 136.27 135.17 7.60 o 1 3 1 12017.17 14183.31 610.74 o 2 3 1 1040.14 1235.05 56.60 o 3 3 1 996.30 1151.23 62.86 o 4 3 1 123.90 95.46 28.86 o 5 3 1 340.36 389.68 48.91 o 6 3 1 1357.66 1490.12 146.32 o 7 3 1 203.38 197.38 52.41 o 8 3 1 7.33 -49.25 49.25 o 9 3 1 19.00 26.31 201.47 o -9 4 1 70.62 62.50 48.58 o -8 4 1 66.09 165.35 79.20 o -5 4 1 577.75 736.67 83.52 o -4 4 1 220.08 255.84 28.30 o -3 4 1 3.09 0.82 12.72 o -2 4 1 2835.15 3003.56 84.25 o -1 4 1 4034.42 4158.85 157.06 o 0 4 1 1905.59 1802.22 83.67 o 1 4 1 0.29 3.38 12.92 o 2 4 1 19.93 1.93 17.22 o 3 4 1 27.11 33.91 17.93 o 4 4 1 543.04 561.27 42.40 o 5 4 1 484.60 557.95 72.77 o 6 4 1 125.94 103.60 33.51 o 7 4 1 22.36 13.66 43.63 o 8 4 1 35.67 60.23 28.63 o 9 4 1 14.23 59.38 39.01 o -9 5 1 37.15 -5.31 75.02 o -8 5 1 36.55 46.74 37.53 o -7 5 1 10.99 -10.12 38.33 o -6 5 1 251.82 253.18 40.63 o -5 5 1 944.80 1086.10 131.24 o -4 5 1 2234.49 2589.20 180.92 o -3 5 1 7745.39 9649.72 439.43 o -2 5 1 2135.12 2383.13 73.23 o -1 5 1 1203.61 1012.03 27.98 o 0 5 1 5649.65 5400.78 189.20 o 1 5 1 2597.07 2300.52 53.96 o 2 5 1 1098.05 1118.76 73.49 o 3 5 1 306.90 289.39 28.50 o 4 5 1 2316.84 2541.04 146.94 o 5 5 1 3781.38 4325.34 279.94 o 6 5 1 1158.24 1216.92 78.38 o 7 5 1 220.04 192.99 48.29 o 8 5 1 33.17 61.74 40.41 o -8 6 1 168.12 319.50 193.75 o -7 6 1 160.75 193.66 35.57 o -6 6 1 129.77 131.94 46.30 o -5 6 1 22.45 48.94 22.53 o -4 6 1 43.20 59.75 20.33 o -3 6 1 1872.06 2202.20 74.49 o -2 6 1 861.77 994.10 41.22 o -1 6 1 1.98 8.36 6.88 o 0 6 1 24.22 29.40 5.30 o 1 6 1 219.89 215.59 8.14 o 2 6 1 281.70 293.42 18.13 o 3 6 1 2462.10 2757.29 136.07 o 4 6 1 1433.55 1559.23 79.84 o 5 6 1 289.27 247.50 61.14 o 6 6 1 83.57 105.28 25.57 o 7 6 1 128.81 211.20 38.74 o 8 6 1 21.23 -16.59 49.87 o -8 7 1 96.38 162.88 103.23 o -7 7 1 161.88 178.22 40.31 o -6 7 1 541.52 561.84 58.42 o -5 7 1 1024.47 1197.72 83.12 o -4 7 1 1549.11 1709.62 92.68 o -3 7 1 2651.23 2975.60 105.23 o -2 7 1 1445.14 1399.73 52.39 o -1 7 1 2039.14 1765.25 67.57 o 0 7 1 5436.69 4601.09 178.59 o 1 7 1 4411.03 3689.84 80.99 o 2 7 1 2665.27 2424.48 100.36 o 3 7 1 1456.44 1524.94 71.14 o 4 7 1 1374.57 1467.04 70.68 o 5 7 1 1318.55 1348.85 89.54 o 6 7 1 441.10 408.65 44.54 o 7 7 1 129.66 160.48 29.02 o 8 7 1 42.55 47.29 49.83 o -8 8 1 55.73 111.65 38.30 o -7 8 1 205.84 230.33 37.35 o -6 8 1 182.52 234.42 29.23 o -5 8 1 255.66 202.81 36.82 o -4 8 1 133.92 161.90 20.78 o -3 8 1 46.44 67.44 13.34 o -2 8 1 27.53 25.65 12.13 o -1 8 1 801.13 759.14 25.66 o 0 8 1 19.90 6.07 12.94 o 1 8 1 44.67 49.47 6.03 o 2 8 1 298.76 289.75 17.25 o 3 8 1 338.73 349.50 29.34 o 4 8 1 582.82 684.90 37.41 o 5 8 1 332.86 354.81 28.19 o 6 8 1 124.87 129.71 24.78 o 7 8 1 84.04 108.37 26.79 o 8 8 1 63.13 57.69 37.70 o -8 9 1 42.73 52.31 32.04 o -7 9 1 322.81 380.35 80.42 o -6 9 1 686.34 749.10 52.02 o -5 9 1 466.33 507.45 42.78 o -4 9 1 294.48 290.30 22.78 o -3 9 1 507.28 488.75 20.70 o -2 9 1 3820.12 3792.01 135.12 o -1 9 1 3164.97 2761.40 112.95 o 0 9 1 1109.28 1035.63 73.55 o 1 9 1 2272.74 2158.66 116.04 o 2 9 1 2250.42 2058.15 80.85 o 3 9 1 1411.46 1399.84 59.86 o 4 9 1 342.89 339.54 33.45 o 5 9 1 434.32 564.35 100.52 o 6 9 1 496.77 572.08 40.32 o 7 9 1 89.05 50.51 33.61 o 8 9 1 41.02 119.41 51.69 o -7 10 1 118.52 126.26 30.50 o -6 10 1 135.26 96.91 19.61 o -5 10 1 14.03 19.12 13.72 o -4 10 1 157.24 142.78 22.74 o -3 10 1 372.34 391.70 22.77 o -2 10 1 24.06 21.14 10.50 o -1 10 1 8.31 -3.09 23.48 o 0 10 1 12.32 -2.06 32.22 o 1 10 1 28.79 16.32 9.04 o 2 10 1 123.72 98.06 12.35 o 3 10 1 542.69 489.21 27.79 o 4 10 1 69.96 69.13 12.20 o 5 10 1 14.56 -1.17 13.37 o 6 10 1 37.52 27.90 15.74 o 7 10 1 6.82 60.18 26.08 o -7 11 1 23.60 64.37 32.01 o -6 11 1 110.47 108.98 17.17 o -5 11 1 562.64 585.09 24.05 o -4 11 1 576.50 575.22 23.90 o -3 11 1 756.22 735.12 33.37 o -2 11 1 465.13 394.95 23.46 o -1 11 1 673.34 756.27 96.46 o 0 11 1 262.11 372.59 50.44 o 1 11 1 14.81 26.21 27.23 o 2 11 1 372.78 371.28 14.50 o 3 11 1 479.44 468.68 30.62 o 4 11 1 771.06 496.24 77.66 o 5 11 1 352.57 442.64 75.78 o 6 11 1 114.33 180.32 37.71 o 7 11 1 100.80 132.12 32.08 o -7 12 1 1.93 39.43 16.19 o -6 12 1 0.11 7.84 11.25 o -5 12 1 1.34 26.87 10.24 o -4 12 1 9.69 29.08 8.06 o -3 12 1 31.76 33.11 8.08 o -2 12 1 134.70 121.02 7.05 o -1 12 1 2.94 -17.78 41.08 o 0 12 1 176.04 218.57 47.10 o 1 12 1 430.46 552.69 67.11 o 2 12 1 262.26 277.03 15.49 o 3 12 1 95.73 80.09 8.57 o 4 12 1 3.04 -0.97 9.74 o 5 12 1 0.05 16.27 10.96 o 6 12 1 0.70 -8.40 14.25 o -6 13 1 76.21 44.93 15.01 o -5 13 1 60.59 60.16 10.38 o -4 13 1 181.86 155.86 24.73 o -3 13 1 194.74 178.74 18.07 o -2 13 1 449.76 618.18 56.07 o -1 13 1 12.19 32.23 29.66 o 0 13 1 231.33 394.74 67.43 o 1 13 1 70.93 63.18 39.37 o 2 13 1 57.23 72.01 28.78 o 3 13 1 114.41 112.25 10.25 o 4 13 1 55.80 40.02 7.27 o 5 13 1 48.64 14.63 11.66 o 6 13 1 64.64 56.64 12.21 o -5 14 1 18.64 -3.08 31.76 o -4 14 1 8.40 18.81 15.88 o -3 14 1 22.91 16.12 21.41 o -2 14 1 0.05 88.15 82.36 o -1 14 1 0.03 -12.50 30.14 o 0 14 1 111.47 144.67 40.59 o 1 14 1 165.99 220.94 43.54 o 2 14 1 7.08 11.70 28.59 o 3 14 1 29.31 11.88 9.47 o 4 14 1 6.92 15.43 12.49 o 5 14 1 2.40 -1.00 25.40 o -5 15 1 3.73 26.48 41.90 o -4 15 1 5.09 -3.35 32.39 o -3 15 1 6.47 5.28 24.83 o -2 15 1 15.16 63.51 35.70 o -1 15 1 0.95 -16.43 44.91 o 0 15 1 14.19 46.18 35.33 o 1 15 1 32.52 30.47 38.87 o 2 15 1 2.21 -26.81 33.18 o 3 15 1 1.42 10.23 30.73 o 4 15 1 0.20 -23.09 35.39 o 5 15 1 7.84 39.47 33.95 o -4 16 1 0.62 0.68 29.91 o -3 16 1 2.72 41.45 31.40 o -2 16 1 42.41 91.35 41.65 o -1 16 1 79.65 173.30 57.11 o 0 16 1 4.90 50.68 38.10 o 1 16 1 48.34 107.42 58.39 o 2 16 1 0.06 54.10 62.05 o 3 16 1 0.56 8.26 37.72 o 4 16 1 35.22 38.63 44.89 o -3 17 1 56.51 12.04 48.77 o -2 17 1 38.40 106.11 55.92 o -1 17 1 16.60 21.41 50.00 o 0 17 1 26.44 23.56 48.75 o 1 17 1 23.87 49.92 41.51 o 2 17 1 40.18 65.15 42.95 o -6 0 2 678.73 897.48 173.19 o -5 0 2 1422.50 1712.27 166.34 o -4 0 2 5624.18 6411.12 691.89 o -3 0 2 7035.16 7380.37 563.86 o -2 0 2 4541.82 5445.45 458.23 o -1 0 2 20027.34 20104.94 2133.50 o 1 0 2 2735.98 3332.26 141.38 o 2 0 2 8132.26 10211.25 884.28 o 3 0 2 2362.66 3146.98 245.98 o 4 0 2 4075.96 4283.94 341.56 o 5 0 2 553.74 563.05 110.67 o 6 0 2 64.87 100.73 96.89 o 7 0 2 231.02 221.91 60.94 o 8 0 2 174.49 440.30 108.10 o 9 0 2 45.65 -33.36 54.57 o -6 1 2 434.75 499.18 85.70 o -5 1 2 844.08 1051.51 97.05 o -4 1 2 313.27 381.17 41.16 o -3 1 2 514.15 698.19 47.28 o -2 1 2 2923.18 3356.47 221.28 o -1 1 2 28.20 40.16 4.46 o 1 1 2 0.63 -10.17 10.17 o 2 1 2 177.91 301.93 48.74 o 3 1 2 35.32 61.70 24.12 o 4 1 2 891.15 992.74 73.14 o 5 1 2 1016.11 1250.33 125.19 o 6 1 2 544.74 710.80 91.00 o 7 1 2 486.48 675.48 73.48 o 8 1 2 344.91 447.91 66.65 o 9 1 2 108.73 190.68 87.30 o -6 2 2 562.09 724.66 142.58 o -5 2 2 1587.82 1972.45 259.48 o -4 2 2 3905.27 5527.85 1043.83 o -3 2 2 7464.39 9059.71 500.16 o -2 2 2 17659.57 20973.20 1578.30 o -1 2 2 228.46 218.80 9.84 o 0 2 2 12193.82 12511.77 411.81 o 1 2 2 16107.46 19576.37 1183.02 o 2 2 2 5759.71 7416.30 391.33 o 3 2 2 5051.01 6480.06 327.56 o 4 2 2 688.76 887.61 79.13 o 5 2 2 1274.38 1414.16 120.91 o 6 2 2 823.90 1208.97 169.66 o 7 2 2 320.04 297.28 50.99 o 8 2 2 124.37 117.92 38.88 o 9 2 2 19.71 43.76 42.28 o -6 3 2 52.09 100.20 70.47 o -5 3 2 231.68 209.50 76.92 o -4 3 2 17.83 89.26 32.42 o -3 3 2 1.51 -1.42 14.51 o -2 3 2 3650.74 4385.14 148.44 o -1 3 2 358.94 370.37 17.10 o 0 3 2 310.82 301.90 8.89 o 1 3 2 70.31 71.92 14.96 o 2 3 2 329.84 429.01 32.64 o 3 3 2 260.07 203.78 26.18 o 4 3 2 1745.63 2027.67 119.45 o 5 3 2 1161.64 1349.11 126.29 o 6 3 2 330.98 690.64 165.48 o 7 3 2 119.30 127.87 39.85 o 8 3 2 73.62 13.53 51.28 o 9 3 2 42.24 1.83 49.16 o -9 4 2 29.02 0.25 38.21 o -6 4 2 211.86 304.95 60.62 o -5 4 2 497.41 605.83 62.57 o -4 4 2 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