#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/17/2211758.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_2211758_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'Hedstr\"om, Anna' 'H\%akansson, Mikael' _publ_section_title ; Diisopropyl(N,N,N',N'-tetramethylethylenediamine)zinc(II), the first crystal structure of a diisopropylzinc complex ; _journal_coeditor_code CI2220 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m123 _journal_page_last m125 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.928 _cell_angle_gamma 90.000 _cell_length_a 14.3699 _cell_length_b 8.5935 _cell_length_c 12.6837 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.7829 _[local]_cod_data_source_file ci2220Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' iPr2Zn_TMEDA ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 112.90 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 4 0 0 954.88 1311.38 58.16 o 8 0 0 5731.18 6129.67 150.73 o 10 0 0 6382.00 6342.16 73.63 o 12 0 0 4080.53 4271.43 70.23 o 14 0 0 614.94 632.52 23.99 o 16 0 0 1500.07 1539.32 60.97 o 9 1 0 3210.88 3267.45 45.48 o 11 1 0 3992.66 3936.33 74.82 o 13 1 0 1293.85 1373.17 21.10 o 15 1 0 231.25 237.13 11.78 o 17 1 0 1078.17 1064.12 21.27 o 8 2 0 123.39 114.60 8.98 o 10 2 0 416.47 425.24 14.22 o 12 2 0 528.59 525.48 13.11 o 14 2 0 25.91 19.02 6.68 o 16 2 0 26.70 15.49 5.23 o 1 3 0 1277.17 1308.21 25.33 o 3 3 0 3968.27 3775.64 103.87 o 7 3 0 4515.40 4543.79 51.05 o 9 3 0 874.01 918.05 16.00 o 11 3 0 498.81 481.78 14.86 o 13 3 0 648.47 672.37 16.65 o 15 3 0 98.18 90.21 11.74 o 17 3 0 32.58 13.06 5.72 o 2 4 0 3271.78 2705.73 55.58 o 6 4 0 4239.83 3860.27 79.15 o 8 4 0 3819.96 4088.71 54.71 o 10 4 0 3006.21 2890.82 62.19 o 12 4 0 3689.07 3734.29 69.19 o 14 4 0 1303.54 1353.96 50.63 o 16 4 0 593.15 578.22 18.83 o 1 5 0 10322.15 9022.04 279.05 o 3 5 0 303.04 226.63 12.57 o 5 5 0 386.57 362.41 14.13 o 7 5 0 3259.50 3384.78 53.20 o 9 5 0 2979.36 3031.59 37.10 o 11 5 0 3744.56 3694.22 65.83 o 13 5 0 1417.79 1458.46 36.07 o 15 5 0 455.76 483.80 18.03 o 0 6 0 4558.14 4703.29 71.07 o 2 6 0 1303.56 1343.55 22.50 o 4 6 0 548.41 525.79 15.93 o 6 6 0 2426.56 2566.42 46.60 o 8 6 0 1020.65 976.00 23.50 o 10 6 0 813.10 770.23 22.38 o 12 6 0 532.04 502.72 20.15 o 14 6 0 5.89 9.95 7.97 o 1 7 0 352.27 324.22 15.81 o 3 7 0 49.90 54.37 12.37 o 5 7 0 244.30 252.89 14.84 o 7 7 0 1.83 7.50 11.92 o 9 7 0 59.92 57.17 12.09 o 11 7 0 17.37 9.72 6.89 o 13 7 0 73.12 58.37 12.42 o 0 8 0 338.94 327.94 27.00 o 2 8 0 691.64 691.89 18.21 o 4 8 0 1064.53 1025.71 22.48 o 6 8 0 1228.42 1206.98 27.68 o 8 8 0 821.91 846.71 24.72 o 10 8 0 109.10 85.28 12.98 o 12 8 0 250.33 211.50 17.19 o 1 9 0 3793.50 3704.44 44.81 o 3 9 0 2270.92 2323.33 30.89 o 5 9 0 1440.59 1460.05 28.47 o 7 9 0 1221.87 1198.38 31.69 o 9 9 0 639.65 636.59 23.66 o 0 10 0 2761.83 2885.31 60.07 o 2 10 0 1403.19 1524.99 27.67 o 4 10 0 343.87 363.91 23.26 o 6 10 0 536.37 571.17 24.45 o -17 1 1 528.57 523.55 18.02 o -15 1 1 1711.07 1694.63 31.36 o -13 1 1 3923.31 4083.17 39.37 o -11 1 1 6564.55 6917.05 86.66 o -9 1 1 7000.43 7156.31 109.95 o -7 1 1 2691.71 3138.75 58.65 o -5 1 1 2473.98 2894.53 59.12 o 5 1 1 3089.28 3581.25 142.54 o 7 1 1 4119.35 4403.68 34.13 o 9 1 1 2031.92 2216.80 45.82 o 11 1 1 160.97 203.54 13.42 o 13 1 1 844.30 846.03 18.20 o 15 1 1 2136.54 2134.57 28.50 o 17 1 1 420.64 382.11 16.05 o -16 2 1 2658.80 2714.35 48.27 o -14 2 1 3741.42 3712.43 42.77 o -12 2 1 2037.29 2155.34 39.58 o -10 2 1 2997.65 3067.39 33.10 o 0 2 1 775.81 735.30 15.49 o 6 2 1 2545.23 2481.18 26.81 o 8 2 1 5818.46 5809.81 97.66 o 10 2 1 4199.56 4613.57 50.85 o 12 2 1 2555.91 2524.25 47.43 o 14 2 1 3871.64 3776.50 69.48 o 16 2 1 827.37 790.39 18.74 o -17 3 1 677.01 647.66 18.90 o -15 3 1 2040.49 2108.72 51.58 o -13 3 1 1127.88 1190.45 24.51 o -11 3 1 182.91 228.43 11.46 o -9 3 1 1032.72 1129.65 32.53 o -7 3 1 2120.45 1893.67 21.00 o -1 3 1 722.32 593.90 17.17 o 1 3 1 4512.44 3594.78 80.94 o 5 3 1 6763.46 6809.68 188.69 o 7 3 1 2179.65 2063.92 40.00 o 9 3 1 3100.15 3228.34 38.55 o 11 3 1 918.07 897.31 18.21 o 13 3 1 2378.79 2356.10 30.89 o 15 3 1 2512.92 2453.64 36.91 o -16 4 1 13.46 12.96 6.71 o -14 4 1 539.67 554.72 15.33 o -12 4 1 242.20 230.49 11.77 o -10 4 1 139.17 137.14 11.52 o -8 4 1 39.08 47.23 9.47 o -6 4 1 409.68 407.02 11.99 o -4 4 1 856.00 811.99 17.00 o -2 4 1 2359.37 2004.55 79.58 o 0 4 1 107.46 89.58 8.51 o 2 4 1 2087.07 1949.01 22.51 o 4 4 1 4170.82 4184.91 39.95 o 6 4 1 933.76 968.54 16.39 o 8 4 1 802.75 802.21 18.11 o 10 4 1 9.34 14.32 8.03 o 12 4 1 4.43 10.88 17.80 o 14 4 1 1339.11 1386.73 37.48 o 16 4 1 847.46 821.80 31.53 o -15 5 1 14.64 9.65 5.44 o -13 5 1 1.94 7.77 17.03 o -11 5 1 382.05 433.07 14.61 o -9 5 1 1.67 12.34 8.42 o -7 5 1 20.82 12.24 7.71 o -5 5 1 358.58 338.34 12.51 o -3 5 1 129.40 121.05 9.58 o -1 5 1 1059.88 943.26 17.59 o 1 5 1 2656.38 2386.55 43.55 o 3 5 1 921.65 902.84 16.87 o 5 5 1 401.22 391.89 14.50 o 7 5 1 256.07 250.09 14.19 o 9 5 1 14.30 8.06 8.60 o 11 5 1 19.86 16.58 9.79 o 13 5 1 2.54 10.98 9.30 o 15 5 1 31.29 20.90 7.28 o -14 6 1 152.98 120.36 12.62 o -12 6 1 796.07 770.19 21.94 o -10 6 1 1353.57 1382.16 23.31 o -8 6 1 102.79 96.73 11.91 o -6 6 1 719.64 693.66 20.15 o -4 6 1 2682.55 2636.56 34.15 o -2 6 1 2161.78 2071.92 53.69 o 0 6 1 3051.20 2803.10 63.68 o 2 6 1 3927.59 3916.69 121.56 o 4 6 1 2681.21 2721.36 76.57 o 6 6 1 2199.60 2188.65 61.12 o 8 6 1 1881.83 1968.82 44.12 o 10 6 1 626.99 686.43 21.74 o 12 6 1 317.62 357.00 16.39 o 14 6 1 1172.92 1187.74 24.80 o -13 7 1 743.81 710.89 20.62 o -11 7 1 996.67 933.23 20.56 o -9 7 1 1526.34 1447.60 23.83 o -7 7 1 2754.59 2572.22 54.71 o -5 7 1 5799.10 5558.23 177.79 o -3 7 1 3185.72 3140.37 37.73 o -1 7 1 492.93 499.37 18.69 o 1 7 1 1275.52 1182.50 24.59 o 3 7 1 3219.76 3227.74 35.94 o 5 7 1 2191.06 2183.18 56.57 o 7 7 1 2036.55 1984.43 49.40 o 9 7 1 2576.05 2603.39 53.79 o 11 7 1 1889.66 2078.51 39.24 o 13 7 1 1980.75 2005.64 28.73 o -12 8 1 900.99 961.36 25.19 o -10 8 1 866.34 876.27 24.34 o -8 8 1 1462.64 1466.37 36.81 o -6 8 1 2248.38 2244.43 32.87 o -4 8 1 2617.43 2645.99 37.32 o -2 8 1 700.52 693.38 20.60 o 0 8 1 149.21 148.74 13.36 o 2 8 1 1531.12 1465.55 28.72 o 4 8 1 2250.23 2287.50 32.47 o 6 8 1 859.71 790.95 26.11 o 8 8 1 671.54 611.92 20.49 o 10 8 1 547.73 538.10 27.78 o -9 9 1 64.86 57.25 14.61 o -7 9 1 11.02 11.35 12.67 o -5 9 1 12.44 19.64 8.95 o -3 9 1 417.60 460.91 18.40 o -1 9 1 228.88 241.05 18.88 o 1 9 1 57.15 61.93 14.53 o 3 9 1 345.62 373.16 20.46 o 5 9 1 218.07 217.53 15.74 o 7 9 1 27.40 20.65 10.67 o 9 9 1 22.71 22.94 11.20 o -6 10 1 256.27 241.54 18.86 o -4 10 1 206.54 179.13 16.03 o -2 10 1 38.64 34.77 10.72 o 0 10 1 363.36 366.77 19.04 o 2 10 1 382.57 360.87 20.65 o 4 10 1 116.33 98.36 16.09 o 6 10 1 195.54 174.99 17.88 o -18 0 2 1189.09 1064.42 29.69 o -16 0 2 1411.58 1542.95 27.82 o -14 0 2 2211.82 2227.18 31.62 o -12 0 2 6336.49 6720.61 132.06 o -6 0 2 2258.37 2108.99 40.80 o 8 0 2 2308.14 2424.63 40.32 o 10 0 2 1352.50 1341.08 29.59 o 12 0 2 738.98 765.96 22.94 o 14 0 2 58.86 63.74 14.11 o 16 0 2 1206.34 1180.88 30.29 o -17 1 2 1506.61 1517.38 18.72 o -15 1 2 1156.77 1278.62 27.22 o -13 1 2 751.12 799.73 12.94 o -11 1 2 2858.95 2924.25 33.94 o -9 1 2 4897.26 5168.62 58.11 o 3 1 2 313.55 332.55 8.92 o 5 1 2 2184.07 2096.94 23.83 o 7 1 2 2493.98 2613.15 27.94 o 9 1 2 3251.05 3469.43 43.01 o 11 1 2 4064.42 4128.25 121.11 o 13 1 2 678.51 680.72 17.74 o 15 1 2 138.61 131.58 11.05 o -16 2 2 145.22 154.96 8.91 o -14 2 2 26.38 17.98 5.17 o -12 2 2 3.31 6.08 4.61 o -10 2 2 629.52 734.14 11.96 o -8 2 2 594.36 609.71 9.69 o -6 2 2 983.66 920.78 17.05 o -4 2 2 27.62 24.50 4.08 o -2 2 2 51.60 55.64 5.66 o 2 2 2 34.00 33.30 6.17 o 4 2 2 1212.85 1255.11 16.39 o 6 2 2 120.57 109.69 9.11 o 8 2 2 1243.12 1195.53 32.20 o 10 2 2 2371.47 2332.90 34.53 o 12 2 2 1691.34 1678.77 26.83 o 14 2 2 127.78 127.45 14.16 o 16 2 2 163.02 148.89 12.20 o -17 3 2 867.01 834.43 17.20 o -15 3 2 909.75 1033.21 17.11 o -13 3 2 279.16 303.50 14.48 o -11 3 2 25.13 29.47 5.71 o -9 3 2 1373.69 1439.30 17.22 o -7 3 2 2508.06 2514.44 71.70 o -5 3 2 512.41 501.45 9.58 o -3 3 2 3546.46 3237.39 71.45 o 1 3 2 2034.30 2078.20 38.78 o 3 3 2 437.68 436.39 22.30 o 5 3 2 25.68 28.16 7.62 o 7 3 2 5.38 14.73 9.64 o 9 3 2 845.28 813.95 17.46 o 11 3 2 1127.96 1128.44 20.81 o 13 3 2 118.87 116.34 11.15 o 15 3 2 8.12 12.32 8.63 o -16 4 2 762.10 760.56 19.42 o -14 4 2 1380.59 1517.94 44.18 o -12 4 2 2088.41 2160.34 25.40 o -10 4 2 4999.55 4991.29 103.46 o -8 4 2 7087.49 6946.87 90.31 o -6 4 2 2544.73 2331.64 52.14 o -4 4 2 1738.88 1524.77 19.52 o -2 4 2 6520.81 5727.18 108.45 o 0 4 2 6555.24 6234.38 122.44 o 2 4 2 1979.76 1877.60 25.24 o 4 4 2 2869.19 2789.59 31.54 o 6 4 2 4793.35 4906.84 61.31 o 8 4 2 3766.40 3686.62 43.39 o 10 4 2 5392.87 5348.49 107.43 o 12 4 2 3189.04 3270.95 75.81 o 14 4 2 720.36 716.63 20.09 o -15 5 2 358.12 334.09 15.70 o -13 5 2 1574.10 1471.28 34.14 o -11 5 2 4191.79 4195.21 68.03 o -9 5 2 4474.32 4535.49 91.46 o -7 5 2 2599.94 2630.07 31.80 o -5 5 2 1859.66 1627.30 28.62 o -3 5 2 3893.88 3458.47 71.08 o -1 5 2 6794.73 6192.20 276.48 o 1 5 2 4077.46 3938.12 46.33 o 3 5 2 2749.85 2466.25 32.19 o 5 5 2 7182.17 7338.92 111.40 o 7 5 2 6354.87 6516.01 123.37 o 9 5 2 3156.80 3257.58 67.95 o 11 5 2 3276.29 3381.88 42.84 o 13 5 2 1379.36 1462.55 24.13 o 15 5 2 1191.79 1172.40 27.46 o -14 6 2 24.25 15.04 8.44 o -12 6 2 176.29 151.11 12.12 o -10 6 2 679.42 664.75 16.66 o -8 6 2 500.16 511.65 14.61 o -6 6 2 824.47 818.83 17.30 o -4 6 2 915.92 861.29 18.81 o -2 6 2 3013.77 2821.95 53.59 o 0 6 2 5836.79 5780.21 108.89 o 2 6 2 1985.66 1861.65 32.78 o 4 6 2 224.79 220.02 15.13 o 6 6 2 766.97 801.41 22.40 o 8 6 2 859.84 939.46 22.15 o 10 6 2 1193.36 1247.76 26.70 o 12 6 2 733.96 741.85 23.10 o 14 6 2 17.38 21.93 9.52 o -13 7 2 121.16 88.51 11.36 o -11 7 2 25.87 29.13 7.70 o -9 7 2 8.27 10.82 10.45 o -7 7 2 16.21 14.33 8.53 o -5 7 2 0.16 10.31 9.43 o -3 7 2 191.57 179.18 13.28 o -1 7 2 89.66 100.25 13.57 o 1 7 2 643.56 635.26 18.20 o 3 7 2 128.96 131.07 13.99 o 5 7 2 491.74 496.19 20.89 o 7 7 2 34.94 30.92 10.86 o 9 7 2 37.84 32.75 10.15 o 11 7 2 29.35 22.78 9.30 o -12 8 2 9.54 14.29 14.66 o -10 8 2 33.29 19.34 9.67 o -8 8 2 1088.32 1089.26 26.68 o -6 8 2 466.06 477.49 17.39 o -4 8 2 712.06 745.03 19.61 o -2 8 2 2765.98 2789.69 37.08 o 0 8 2 1346.73 1317.68 28.60 o 2 8 2 1046.48 1016.88 25.94 o 4 8 2 1354.09 1318.29 40.70 o 6 8 2 259.05 298.35 16.92 o 8 8 2 525.36 548.06 21.07 o 10 8 2 1421.95 1556.20 30.61 o -9 9 2 1451.28 1643.08 51.44 o -7 9 2 1397.79 1496.20 27.24 o -5 9 2 332.40 385.05 20.67 o -3 9 2 1512.43 1585.93 31.50 o -1 9 2 2801.81 2873.44 38.68 o 1 9 2 1653.16 1748.06 30.88 o 3 9 2 2070.39 2054.16 47.00 o 5 9 2 1355.48 1406.88 29.22 o 7 9 2 566.46 610.48 25.22 o 9 9 2 853.39 865.96 21.54 o -6 10 2 409.56 440.94 24.17 o -4 10 2 468.83 512.61 22.61 o -2 10 2 1178.55 1150.15 27.06 o 0 10 2 653.16 674.18 23.49 o 2 10 2 314.38 299.50 22.28 o 4 10 2 594.19 583.68 24.61 o 6 10 2 602.81 590.62 24.93 o -17 1 3 198.72 169.42 7.48 o -15 1 3 896.64 900.87 20.03 o -13 1 3 2668.04 2673.14 32.15 o -11 1 3 1509.72 1424.01 16.30 o -9 1 3 1522.32 1548.51 44.06 o -3 1 3 26.88 20.30 2.84 o 1 1 3 2769.41 3336.67 52.01 o 3 1 3 1773.57 1617.95 32.40 o 5 1 3 3859.89 3709.98 70.85 o 7 1 3 1552.11 1543.56 52.98 o 9 1 3 472.03 521.10 14.20 o 11 1 3 763.42 751.26 18.26 o 13 1 3 1810.40 1839.91 30.62 o 15 1 3 793.14 780.01 21.65 o -18 2 3 1724.29 1578.43 38.31 o -16 2 3 1535.28 1578.95 37.31 o -14 2 3 3624.10 3718.80 76.17 o -12 2 3 4018.85 4234.10 107.59 o -10 2 3 1450.54 1488.13 19.99 o -8 2 3 3611.55 3668.26 82.57 o 4 2 3 3979.49 4163.84 55.88 o 6 2 3 3158.72 3282.41 61.63 o 8 2 3 2945.63 2799.18 56.10 o 10 2 3 1848.37 1889.36 26.03 o 12 2 3 2581.19 2489.75 29.02 o 14 2 3 3604.20 3626.18 62.21 o 16 2 3 1130.27 1064.98 25.98 o -17 3 3 1027.05 972.47 18.87 o -15 3 3 1269.19 1332.02 34.32 o -13 3 3 2882.19 2980.78 89.11 o -11 3 3 821.89 803.50 21.10 o -9 3 3 1050.34 1014.00 14.23 o -7 3 3 6311.70 5954.93 138.23 o 5 3 3 9572.67 9978.55 251.48 o 7 3 3 4793.36 4988.93 45.45 o 9 3 3 2515.28 2671.52 70.28 o 11 3 3 1171.21 1203.31 20.93 o 13 3 3 2150.43 2167.64 48.63 o 15 3 3 1804.37 1743.82 29.24 o -16 4 3 24.60 12.75 4.81 o -14 4 3 774.16 825.50 24.16 o -12 4 3 283.13 284.31 10.46 o -10 4 3 19.36 27.59 7.16 o -8 4 3 1767.36 1572.92 20.71 o -6 4 3 4683.81 4320.01 41.15 o -4 4 3 3194.35 2997.64 56.69 o -2 4 3 772.76 668.90 13.36 o 0 4 3 4.69 14.95 6.19 o 2 4 3 2253.46 2248.07 75.50 o 4 4 3 9837.92 10038.88 146.00 o 6 4 3 3060.51 3090.23 30.19 o 8 4 3 588.75 574.13 18.80 o 10 4 3 359.04 388.77 15.77 o 12 4 3 303.40 323.71 16.84 o 14 4 3 650.69 648.48 20.53 o -15 5 3 5.75 11.67 13.32 o -13 5 3 1.94 10.23 14.75 o -11 5 3 261.86 270.38 11.90 o -9 5 3 45.45 39.14 7.88 o -7 5 3 177.19 176.36 11.89 o -5 5 3 663.22 721.65 15.10 o -3 5 3 42.14 67.88 9.26 o -1 5 3 539.07 621.65 15.44 o 1 5 3 1907.92 2018.06 50.08 o 3 5 3 261.64 310.48 13.50 o 5 5 3 440.55 461.01 14.10 o 7 5 3 1527.63 1436.10 27.07 o 9 5 3 71.44 75.29 12.35 o 11 5 3 20.72 17.39 11.23 o 13 5 3 37.99 25.36 9.28 o -14 6 3 709.60 691.07 19.24 o -12 6 3 1160.38 1122.98 22.46 o -10 6 3 524.92 515.05 15.78 o -8 6 3 943.04 812.31 16.67 o -6 6 3 5623.85 5319.98 56.59 o -4 6 3 4424.41 3966.50 47.72 o -2 6 3 1436.88 1324.34 46.01 o 0 6 3 3367.13 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