#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/20/2222001.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_2222001_Fobs loop_ _publ_author_name 'Colquhoun, Victoria P.' 'Strohmann, Carsten' _publ_section_title ; Dibromido[(tert-butylamino)dimethyl(piperidin-1-ylmethyl)silane-\k^2^N,N']zinc(II) ; _journal_coeditor_code FI2078 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m680 _journal_volume 65 _journal_year 2009 _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 109.752 _cell_angle_gamma 90.000 _cell_length_a 12.0284 _cell_length_b 10.6505 _cell_length_c 14.5633 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fi2078Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' vc33m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 300.29 _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 12831.41 12483.16 89.80 o 3 0 0 22464.63 23483.29 224.89 o 4 0 0 13824.62 14438.53 218.90 o 5 0 0 18096.74 17112.22 97.78 o 6 0 0 1335.44 1354.33 38.20 o 7 0 0 4487.76 4298.54 75.22 o 8 0 0 38.10 61.14 26.20 o 9 0 0 627.40 590.97 89.12 o 10 0 0 51.05 62.05 88.80 o 11 0 0 2.53 38.37 124.47 o 12 0 0 16053.20 16473.61 241.52 o 13 0 0 754.14 600.50 141.46 o 1 1 0 45775.31 44889.18 258.36 o 2 1 0 2187.36 2216.96 20.45 o 3 1 0 10318.55 10829.57 78.89 o 4 1 0 1724.91 1788.34 28.25 o 5 1 0 391.52 418.86 28.46 o 6 1 0 66659.20 64359.99 249.97 o 7 1 0 2820.21 2883.25 60.30 o 8 1 0 38.20 56.01 54.68 o 9 1 0 7754.14 7623.32 79.33 o 10 1 0 831.17 834.70 74.42 o 11 1 0 5725.24 5830.61 115.94 o 12 1 0 960.27 1138.01 96.31 o 13 1 0 1507.97 1579.57 104.55 o 0 2 0 18475.04 18787.30 80.03 o 1 2 0 683.03 707.79 15.54 o 2 2 0 302.08 311.51 17.41 o 3 2 0 4334.83 4444.34 54.64 o 4 2 0 5586.66 5777.28 66.03 o 5 2 0 27503.76 27683.06 202.50 o 6 2 0 3969.68 4074.76 59.11 o 7 2 0 13057.06 12911.00 109.94 o 8 2 0 1687.86 1663.88 43.08 o 9 2 0 154.53 157.34 57.64 o 10 2 0 387.98 358.93 73.54 o 11 2 0 17.63 17.48 82.37 o 12 2 0 3260.29 3380.17 109.30 o 13 2 0 47.93 82.29 118.49 o 1 3 0 7954.67 7829.26 71.71 o 2 3 0 8272.09 8305.86 56.66 o 3 3 0 1055.54 1118.81 28.33 o 4 3 0 8.89 27.51 33.18 o 5 3 0 5434.06 5426.50 56.92 o 6 3 0 1949.95 1879.74 41.15 o 7 3 0 1506.88 1493.62 39.64 o 8 3 0 768.04 743.40 48.12 o 9 3 0 1051.66 984.14 57.43 o 10 3 0 2614.85 2831.91 81.26 o 11 3 0 114.05 149.45 78.24 o 12 3 0 1.32 13.29 94.59 o 13 3 0 617.32 648.40 129.59 o 0 4 0 369.56 484.81 31.38 o 1 4 0 12196.59 12449.79 137.07 o 2 4 0 6825.29 7062.26 67.33 o 3 4 0 1475.58 1461.49 36.05 o 4 4 0 10059.27 10004.15 141.79 o 5 4 0 3469.61 3404.52 68.42 o 6 4 0 559.99 541.49 36.95 o 7 4 0 50.38 63.08 41.28 o 8 4 0 3235.93 3175.62 86.09 o 9 4 0 1684.49 1690.57 70.28 o 10 4 0 254.09 274.76 67.28 o 11 4 0 2886.79 3176.80 150.64 o 12 4 0 7.35 -21.53 129.91 o 13 4 0 1420.22 1638.93 169.18 o 1 5 0 2875.86 2761.83 39.44 o 2 5 0 10638.81 10556.96 85.64 o 3 5 0 1132.46 1123.89 39.45 o 4 5 0 246.45 266.89 48.10 o 5 5 0 12044.65 11626.17 134.93 o 6 5 0 5184.67 4868.87 90.24 o 7 5 0 8846.49 8663.97 90.39 o 8 5 0 199.05 279.25 61.00 o 9 5 0 4.81 11.37 52.75 o 10 5 0 5496.76 5698.59 145.77 o 11 5 0 2241.48 2452.10 109.67 o 12 5 0 292.87 347.45 112.60 o 0 6 0 14883.30 14177.84 129.05 o 1 6 0 12495.47 12305.57 167.57 o 2 6 0 2034.58 2065.45 38.70 o 3 6 0 7.61 27.61 34.87 o 4 6 0 14734.27 14609.80 107.56 o 5 6 0 1876.65 1795.28 81.52 o 6 6 0 187.43 159.48 74.62 o 7 6 0 1487.46 1416.97 70.05 o 8 6 0 1040.52 1085.19 68.07 o 9 6 0 278.69 293.07 69.30 o 10 6 0 555.28 647.62 80.91 o 11 6 0 1555.18 1723.73 107.31 o 12 6 0 2961.94 3122.07 150.54 o 1 7 0 6644.97 6655.31 111.23 o 2 7 0 1226.02 1270.99 44.02 o 3 7 0 2769.34 2763.10 67.17 o 4 7 0 3.75 5.97 48.61 o 5 7 0 3608.52 3585.65 81.14 o 6 7 0 5155.79 5034.73 124.06 o 7 7 0 2191.54 2340.50 91.59 o 8 7 0 1241.00 1269.83 72.31 o 9 7 0 242.95 260.87 74.00 o 10 7 0 3069.02 3136.05 111.82 o 11 7 0 1844.72 1807.09 160.20 o 0 8 0 366.14 380.00 66.42 o 1 8 0 9.17 15.90 43.11 o 2 8 0 152.93 157.19 44.79 o 3 8 0 1340.83 1288.33 63.84 o 4 8 0 303.64 262.32 84.34 o 5 8 0 4342.24 4111.35 101.48 o 6 8 0 3.03 26.19 86.22 o 7 8 0 4442.21 4072.23 129.43 o 8 8 0 140.78 152.27 69.40 o 9 8 0 2746.62 2614.56 105.60 o 10 8 0 32.34 -27.90 174.84 o 11 8 0 132.17 46.05 154.38 o 1 9 0 570.88 558.79 48.14 o 2 9 0 295.58 278.38 50.25 o 3 9 0 676.90 664.89 101.77 o 4 9 0 566.09 572.61 87.59 o 5 9 0 390.67 330.63 95.53 o 6 9 0 22.41 13.14 85.37 o 7 9 0 746.17 847.22 134.03 o 8 9 0 1335.66 1190.29 112.68 o 9 9 0 48.09 92.38 140.55 o 10 9 0 149.74 177.64 153.82 o 0 10 0 22.31 80.83 94.84 o 1 10 0 2979.38 2964.56 89.92 o 2 10 0 1740.55 1672.19 101.02 o 3 10 0 49.70 31.45 91.77 o 4 10 0 2162.61 2282.29 117.84 o 5 10 0 1274.97 1317.29 114.16 o 6 10 0 61.95 107.65 151.50 o 7 10 0 6.39 73.05 141.15 o 8 10 0 201.65 198.15 101.85 o 9 10 0 17.69 16.17 192.37 o 1 11 0 59.82 50.36 105.88 o 2 11 0 2851.85 2917.32 144.71 o 3 11 0 6.04 33.30 98.79 o 4 11 0 16.86 18.69 93.21 o 5 11 0 3621.24 3414.61 139.64 o 6 11 0 1678.52 1897.54 161.27 o 7 11 0 998.36 978.35 157.91 o 0 12 0 3434.46 3605.37 206.48 o 1 12 0 1939.50 1952.16 149.07 o 2 12 0 126.29 183.42 129.85 o 3 12 0 112.29 92.20 139.52 o 4 12 0 3883.18 4050.18 158.02 o 5 12 0 85.12 122.51 117.55 o 1 13 0 192.13 226.16 151.91 o 2 13 0 1698.47 1543.67 172.08 o -14 1 1 279.80 201.29 121.14 o -13 1 1 2164.90 2302.37 109.25 o -12 1 1 1022.35 1125.15 91.11 o -11 1 1 963.16 937.93 83.04 o -10 1 1 800.06 740.17 70.74 o -9 1 1 1298.97 1227.37 38.99 o -8 1 1 921.79 924.23 49.30 o -7 1 1 20.85 34.86 22.55 o -6 1 1 3657.44 3720.91 52.71 o -5 1 1 624.99 562.21 21.11 o -4 1 1 2615.25 2578.85 22.74 o -3 1 1 3286.07 3462.90 35.18 o -2 1 1 8617.83 8619.90 52.74 o -1 1 1 13079.34 13224.10 64.02 o 0 1 1 14952.11 15068.73 208.01 o 1 1 1 868.20 795.16 12.25 o 2 1 1 532.44 624.91 13.47 o 3 1 1 3021.08 3138.01 26.99 o 4 1 1 15453.84 16096.90 150.95 o 5 1 1 908.40 878.95 28.80 o 6 1 1 5994.52 6144.22 60.24 o 7 1 1 305.99 281.05 35.07 o 8 1 1 1933.68 1898.49 76.93 o 9 1 1 2019.08 1910.43 60.95 o 10 1 1 1061.12 1105.06 78.42 o 11 1 1 904.81 1061.41 89.99 o 12 1 1 785.15 806.29 95.46 o 13 1 1 22.58 5.29 100.18 o -14 2 1 2501.38 2537.91 140.75 o -13 2 1 328.70 265.16 113.14 o -12 2 1 5.47 -6.53 86.07 o -11 2 1 1931.20 1903.20 87.10 o -10 2 1 1366.83 1449.38 75.26 o -9 2 1 474.32 507.10 60.65 o -8 2 1 2969.84 2745.08 61.47 o -7 2 1 5986.74 5849.09 64.24 o -6 2 1 10773.88 10403.97 63.37 o -5 2 1 8969.80 8779.03 92.81 o -4 2 1 2013.68 2265.42 29.21 o -3 2 1 7096.28 7561.79 54.79 o -2 2 1 40767.88 40961.18 206.01 o -1 2 1 4130.62 4286.96 37.88 o 0 2 1 5049.48 5051.19 27.83 o 1 2 1 22.05 41.74 11.94 o 2 2 1 9569.40 10064.71 92.07 o 3 2 1 17651.79 18203.83 153.66 o 4 2 1 4308.85 4622.44 46.92 o 5 2 1 10764.72 10769.56 97.58 o 6 2 1 10574.92 10619.61 160.67 o 7 2 1 3941.88 3965.90 52.69 o 8 2 1 32.58 44.55 62.97 o 9 2 1 145.87 175.21 59.47 o 10 2 1 9174.92 9245.12 181.46 o 11 2 1 4270.77 4435.34 111.05 o 12 2 1 332.84 353.56 88.27 o 13 2 1 50.04 93.84 130.10 o -13 3 1 1826.01 1991.07 134.72 o -12 3 1 4482.94 4702.66 154.66 o -11 3 1 7423.80 7268.20 116.63 o -10 3 1 1028.38 1015.66 63.62 o -9 3 1 188.26 165.03 49.45 o -8 3 1 21423.90 21113.39 157.16 o -7 3 1 2905.86 2861.71 42.10 o -6 3 1 88.53 85.39 26.44 o -5 3 1 1225.02 1120.44 40.28 o -4 3 1 923.77 907.05 36.10 o -3 3 1 5693.30 5950.50 74.61 o -2 3 1 7303.90 7771.90 77.29 o -1 3 1 27813.28 28091.78 149.48 o 0 3 1 13028.19 12882.80 74.54 o 1 3 1 28373.85 28631.79 138.74 o 2 3 1 804.19 833.54 20.42 o 3 3 1 283.18 364.13 24.51 o 4 3 1 46209.23 45440.44 275.18 o 5 3 1 16070.45 16203.66 84.76 o 6 3 1 305.12 352.61 30.19 o 7 3 1 28.30 54.59 35.79 o 8 3 1 42.61 41.70 56.61 o 9 3 1 6103.66 6129.10 97.79 o 10 3 1 931.85 1011.98 77.07 o 11 3 1 3067.48 2870.53 107.33 o 12 3 1 1317.00 1276.84 122.07 o 13 3 1 1080.84 1222.10 137.18 o -13 4 1 130.47 143.67 149.05 o -12 4 1 8.49 43.36 122.32 o -11 4 1 2424.19 2454.27 120.81 o -10 4 1 2943.38 2811.58 75.45 o -9 4 1 3499.00 3292.59 71.17 o -8 4 1 798.56 788.96 40.41 o -7 4 1 11898.89 11489.33 88.68 o -6 4 1 2240.23 2179.56 50.89 o -5 4 1 13160.63 12842.27 102.70 o -4 4 1 2175.77 2211.50 47.50 o -3 4 1 47.46 59.73 19.46 o -2 4 1 29414.76 29762.63 252.70 o -1 4 1 6882.17 6921.56 41.37 o 0 4 1 1451.23 1550.29 27.08 o 1 4 1 4747.68 5027.13 35.93 o 2 4 1 4402.24 4478.19 77.09 o 3 4 1 18652.99 18881.73 232.92 o 4 4 1 515.15 533.56 41.66 o 5 4 1 17694.42 16988.54 161.86 o 6 4 1 2276.50 2255.14 50.19 o 7 4 1 4136.01 4156.06 54.13 o 8 4 1 5.17 26.61 60.12 o 9 4 1 6.31 31.67 69.79 o 10 4 1 10533.28 10445.66 125.16 o 11 4 1 1783.48 1922.25 123.52 o 12 4 1 76.08 113.75 132.69 o 13 4 1 214.17 246.59 152.32 o -13 5 1 1024.20 1039.60 131.27 o -12 5 1 44.27 58.91 105.39 o -11 5 1 387.35 373.38 88.78 o -10 5 1 786.52 779.63 77.42 o -9 5 1 78.04 74.78 49.14 o -8 5 1 1463.86 1499.69 52.44 o -7 5 1 611.68 561.16 38.43 o -6 5 1 1956.55 1885.62 70.67 o -5 5 1 1702.63 1630.89 67.16 o -4 5 1 13224.95 12831.08 118.46 o -3 5 1 22976.59 22775.88 191.09 o -2 5 1 216.18 238.88 26.42 o -1 5 1 11844.38 11570.02 112.37 o 0 5 1 32.64 23.89 25.72 o 1 5 1 5848.52 6284.30 56.74 o 2 5 1 1089.43 1063.26 31.03 o 3 5 1 20.10 26.44 37.61 o 4 5 1 11322.56 11197.00 80.58 o 5 5 1 236.69 266.79 29.94 o 6 5 1 61.37 57.98 51.75 o 7 5 1 220.61 220.55 57.55 o 8 5 1 3943.36 3846.57 84.23 o 9 5 1 3353.66 3437.68 100.22 o 10 5 1 1084.68 1121.66 98.60 o 11 5 1 3248.02 3300.82 141.71 o 12 5 1 16.15 55.24 170.64 o -12 6 1 469.98 527.66 109.16 o -11 6 1 48.12 82.19 98.73 o -10 6 1 336.76 374.14 83.67 o -9 6 1 4117.45 4237.28 90.55 o -8 6 1 8.08 10.57 59.19 o -7 6 1 89.85 60.48 33.69 o -6 6 1 3955.20 3836.73 64.70 o -5 6 1 1037.53 943.19 40.30 o -4 6 1 4147.69 4061.15 55.68 o -3 6 1 2685.84 2735.23 70.27 o -2 6 1 3375.51 3374.40 69.45 o -1 6 1 5975.75 5795.29 53.65 o 0 6 1 132.36 160.77 25.89 o 1 6 1 1161.93 1199.22 35.50 o 2 6 1 6582.36 6633.22 80.86 o 3 6 1 3382.88 3331.50 54.45 o 4 6 1 512.61 570.26 56.56 o 5 6 1 14.13 21.67 59.65 o 6 6 1 2900.78 2811.22 72.60 o 7 6 1 1081.59 991.22 66.19 o 8 6 1 1262.99 1333.24 71.90 o 9 6 1 3469.48 3473.62 92.67 o 10 6 1 1418.14 1523.43 89.09 o 11 6 1 481.06 572.00 122.83 o 12 6 1 555.34 540.90 168.17 o -12 7 1 2519.98 2936.12 183.92 o -11 7 1 304.25 317.23 99.49 o -10 7 1 3497.00 3474.39 112.35 o -9 7 1 919.76 1031.77 75.82 o -8 7 1 1739.02 1798.72 83.38 o -7 7 1 7325.58 6946.24 126.20 o -6 7 1 149.98 203.63 81.00 o -5 7 1 4825.02 4744.88 64.27 o -4 7 1 23.67 33.18 39.40 o -3 7 1 1139.30 1140.90 42.37 o -2 7 1 15.32 9.52 39.31 o -1 7 1 3760.52 3624.78 60.01 o 0 7 1 16304.83 15930.21 137.24 o 1 7 1 640.36 637.13 40.61 o 2 7 1 6394.09 6517.10 69.74 o 3 7 1 17043.69 16243.05 209.97 o 4 7 1 741.53 718.91 49.07 o 5 7 1 8489.87 8604.50 132.18 o 6 7 1 686.65 696.06 83.17 o 7 7 1 910.07 907.45 67.78 o 8 7 1 1075.14 1139.12 71.14 o 9 7 1 122.06 96.04 85.10 o 10 7 1 5.62 13.16 115.14 o 11 7 1 220.67 285.32 142.66 o -11 8 1 2233.76 2434.71 171.78 o -10 8 1 136.64 91.33 102.78 o -9 8 1 1330.24 1416.28 82.36 o -8 8 1 80.77 136.16 79.66 o -7 8 1 4164.35 4119.97 129.06 o -6 8 1 13095.64 12695.63 371.95 o -5 8 1 241.07 222.79 68.22 o -4 8 1 3080.30 2977.02 118.18 o -3 8 1 1962.16 2042.02 69.06 o -2 8 1 51.89 107.24 44.84 o -1 8 1 17975.35 17723.04 150.22 o 0 8 1 8.70 31.88 35.57 o 1 8 1 3761.21 3662.16 103.99 o 2 8 1 1864.56 1956.95 60.38 o 3 8 1 2711.22 2590.38 93.57 o 4 8 1 29.51 -11.95 68.68 o 5 8 1 362.04 396.88 75.94 o 6 8 1 14619.00 14779.17 181.16 o 7 8 1 376.98 319.27 86.81 o 8 8 1 165.39 147.36 120.00 o 9 8 1 3310.76 3380.52 139.52 o 10 8 1 1913.78 1985.57 157.72 o -10 9 1 39.24 37.30 139.22 o -9 9 1 192.71 193.28 125.26 o -8 9 1 1087.56 940.93 130.94 o -7 9 1 7161.84 6944.73 145.38 o -6 9 1 1922.23 1982.09 97.68 o -5 9 1 4274.68 4413.22 127.84 o -4 9 1 1021.50 930.24 107.85 o -3 9 1 3718.78 3577.16 109.38 o -2 9 1 7.55 15.22 61.08 o -1 9 1 123.64 125.09 63.98 o 0 9 1 18361.06 18617.50 290.15 o 1 9 1 1798.46 1697.51 60.50 o 2 9 1 331.57 386.75 54.70 o 3 9 1 275.35 318.18 74.40 o 4 9 1 1458.47 1395.19 103.80 o 5 9 1 10831.27 10413.06 333.90 o 6 9 1 224.64 181.12 126.20 o 7 9 1 1630.55 1475.61 130.09 o 8 9 1 3522.91 3791.11 150.24 o 9 9 1 53.41 42.57 122.24 o -9 10 1 6.86 90.55 156.77 o -8 10 1 367.04 384.90 150.62 o -7 10 1 528.87 442.13 129.97 o -6 10 1 9880.03 9892.35 186.29 o -5 10 1 371.23 381.14 105.56 o -4 10 1 137.66 157.82 96.11 o -3 10 1 12.59 47.33 113.22 o -2 10 1 72.34 138.68 95.54 o -1 10 1 7597.05 7596.75 105.97 o 0 10 1 208.22 209.48 74.86 o 1 10 1 2932.94 3003.80 84.08 o 2 10 1 597.86 650.77 93.35 o 3 10 1 3.61 -8.65 105.53 o 4 10 1 210.70 204.05 106.26 o 5 10 1 378.28 475.05 125.40 o 6 10 1 5624.55 5732.48 180.26 o 7 10 1 498.87 596.94 152.49 o 8 10 1 222.38 257.35 118.03 o -7 11 1 1391.64 1503.52 165.78 o -6 11 1 110.81 134.01 139.78 o -5 11 1 2631.77 2658.37 121.84 o -4 11 1 100.19 98.48 123.82 o -3 11 1 260.15 256.37 121.15 o -2 11 1 2776.31 2885.58 119.64 o -1 11 1 49.36 35.65 88.19 o 0 11 1 2879.77 2994.86 125.04 o 1 11 1 2721.74 2669.76 131.79 o 2 11 1 341.75 330.39 101.89 o 3 11 1 120.30 118.44 100.59 o 4 11 1 159.59 247.83 108.65 o 5 11 1 931.33 1052.03 151.94 o 6 11 1 318.47 321.95 133.00 o 7 11 1 2299.65 2404.08 177.41 o -5 12 1 829.46 980.83 130.42 o -4 12 1 1084.47 901.56 155.45 o -3 12 1 349.57 409.60 111.68 o -2 12 1 672.26 836.43 144.07 o -1 12 1 198.59 297.40 133.69 o 0 12 1 629.59 637.25 112.28 o 1 12 1 870.38 819.53 133.91 o 2 12 1 399.96 429.93 134.48 o 3 12 1 33.67 100.23 112.94 o 4 12 1 441.36 440.54 111.52 o 5 12 1 135.18 198.63 133.26 o -2 13 1 9.20 -34.11 154.69 o -1 13 1 1834.74 2066.03 179.97 o 0 13 1 428.24 352.95 130.56 o 1 13 1 327.85 426.20 154.92 o -14 0 2 158.96 141.91 138.34 o -13 0 2 5001.71 5223.99 175.60 o -12 0 2 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