#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/31/2213193.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_2213193_Fobs loop_ _publ_author_name 'Marek, Jarom\'ir' 'Tr\'avn\'i\N^1^,S^2^:N^3^,S^4^:N^5^,S^6^)tris[(N,N,N',N'',N''-pentamethyldiethylenetriamine-\k^3^N,N',N'')zinc(II)] tris(perchlorate) ; _journal_coeditor_code BX2070 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1411 _journal_page_last m1413 _journal_volume 63 _journal_year 2007 _space_group_IT_number 198 _symmetry_space_group_name_Hall 'P 2ac 2ab 3' _symmetry_space_group_name_H-M 'P 21 3' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.3235 _cell_length_b 17.3235 _cell_length_c 17.3235 _exptl_crystal_F_000 2472.00 _reflns_d_resolution_high 0.6795 _[local]_cod_data_source_file bx2070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' oz2 in P2(1)3' _shelx_refln_list_code 4 _shelx_f_calc_maximum 359.57 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'z, x, y' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' 'y, z, x' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+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 1 0 2 13312.70 13058.52 41.40 o -1 1 2 69932.47 23801.67 14423.59 o 0 1 2 46541.27 2507.14 15.19 o 1 1 2 71423.38 17678.57 16872.85 o -2 2 2 33567.77 36523.08 133.24 o -1 2 2 7856.30 8694.43 48.55 o 0 2 2 11.67 61.58 12.01 o 1 2 2 8045.58 8616.81 157.11 o 2 2 2 30885.55 33525.53 209.94 o 1 0 3 120934.93 134969.11 196.11 o 2 0 3 48396.43 54739.20 148.30 o -2 1 3 19297.86 20823.45 45.03 o -1 1 3 18532.27 20424.37 78.15 o 0 1 3 19509.52 20636.96 141.19 o 1 1 3 18009.41 19621.52 51.21 o 2 1 3 19592.79 21122.24 65.02 o -2 2 3 7926.50 7973.32 23.58 o -1 2 3 32464.77 35777.38 66.16 o 0 2 3 5056.28 5266.84 20.99 o 1 2 3 32630.57 35796.35 102.80 o 2 2 3 8564.55 8696.65 27.21 o -3 3 3 129290.81 141565.14 215.78 o -2 3 3 5416.66 5406.84 15.94 o -1 3 3 8786.99 9447.97 43.07 o 0 3 3 146.80 212.09 12.25 o 1 3 3 9105.35 9766.25 24.82 o 2 3 3 6683.89 6787.57 35.14 o 3 3 3 127410.41 138576.84 481.82 o 0 0 4 33.09 263.12 92.32 o 1 0 4 87301.15 97533.59 495.86 o 2 0 4 2375.78 2508.78 15.80 o 3 0 4 1797.07 1969.61 17.30 o -3 1 4 15214.37 15976.65 43.22 o -2 1 4 23352.92 24911.23 115.29 o -1 1 4 11309.00 11660.44 44.61 o 0 1 4 927.20 976.19 12.41 o 1 1 4 13711.65 14280.58 66.09 o 2 1 4 27189.28 28525.56 218.98 o 3 1 4 13004.26 13767.12 62.43 o -3 2 4 10371.36 11119.64 39.54 o -2 2 4 4353.34 4663.34 23.38 o -1 2 4 22248.33 23681.19 97.83 o 0 2 4 58.96 106.11 9.99 o 1 2 4 19718.12 20782.95 182.80 o 2 2 4 4453.33 4707.06 15.59 o 3 2 4 9946.02 10660.50 39.07 o -3 3 4 41987.23 45158.66 114.02 o -2 3 4 9774.83 10058.10 15.78 o -1 3 4 28926.46 30966.74 65.86 o 0 3 4 1251.38 1347.72 12.32 o 1 3 4 28813.87 30827.83 78.88 o 2 3 4 8544.54 8741.82 19.16 o 3 3 4 40422.49 43673.65 251.62 o -4 4 4 33712.89 35346.64 110.68 o -3 4 4 37771.02 39490.64 76.03 o -2 4 4 2451.06 2580.80 11.75 o -1 4 4 8391.86 8808.78 45.21 o 0 4 4 1.19 54.06 8.84 o 1 4 4 8834.97 9249.79 34.99 o 2 4 4 2756.80 2927.52 16.41 o 3 4 4 38935.84 40343.11 103.15 o 4 4 4 31692.32 33145.89 113.76 o 1 0 5 182.17 209.18 12.36 o 2 0 5 4796.89 5168.27 22.20 o 3 0 5 4563.41 3982.04 25.58 o 4 0 5 95586.51 102478.45 279.11 o -4 1 5 2088.19 2010.07 13.87 o -3 1 5 4429.40 4645.21 18.31 o -2 1 5 4692.18 4754.08 39.02 o -1 1 5 20483.14 20981.05 126.87 o 0 1 5 389.96 346.28 11.26 o 1 1 5 18986.25 19519.80 99.69 o 2 1 5 5094.50 5147.82 28.09 o 3 1 5 3653.32 3785.13 14.07 o 4 1 5 1946.88 1931.24 14.29 o -4 2 5 4389.94 4438.98 48.24 o -3 2 5 4844.35 5033.17 19.45 o -2 2 5 363.22 530.35 10.37 o -1 2 5 11342.81 11779.97 47.94 o 0 2 5 6032.70 5895.95 37.89 o 1 2 5 9379.42 9820.68 34.86 o 2 2 5 377.27 542.00 10.93 o 3 2 5 4621.29 4737.81 19.62 o 4 2 5 3096.61 3159.16 21.18 o -4 3 5 6952.12 7520.76 37.48 o -3 3 5 9050.14 8577.84 23.55 o -2 3 5 44190.19 47176.81 144.12 o -1 3 5 3388.25 3253.33 15.74 o 0 3 5 195.81 242.57 12.33 o 1 3 5 3930.32 3836.21 24.22 o 2 3 5 47505.56 50393.96 171.67 o 3 3 5 9328.33 8874.76 44.85 o 4 3 5 7389.68 7931.14 28.45 o -4 4 5 11283.97 12055.55 62.92 o -3 4 5 1062.07 1088.77 11.16 o -2 4 5 38888.00 42757.45 130.79 o -1 4 5 5412.04 4839.25 17.29 o 0 4 5 4534.78 4572.29 31.07 o 1 4 5 5147.92 4597.46 24.34 o 2 4 5 38552.54 42465.00 176.16 o 3 4 5 1140.25 1183.87 14.97 o 4 4 5 11660.81 12232.37 46.51 o -5 5 5 52005.39 53711.74 167.37 o -4 5 5 20202.27 21820.62 55.64 o -3 5 5 13270.86 13543.05 23.56 o -2 5 5 6143.17 6078.76 17.89 o -1 5 5 5885.08 6052.58 29.01 o 0 5 5 1844.38 2105.22 15.89 o 1 5 5 5937.79 6118.49 30.18 o 2 5 5 5367.46 5278.90 33.05 o 3 5 5 13463.94 13687.12 42.19 o 4 5 5 20537.14 22148.06 39.30 o 5 5 5 50284.99 52097.41 470.07 o 0 0 6 1248.96 1397.52 123.16 o 1 0 6 3876.61 3993.50 27.82 o 2 0 6 16356.65 15388.31 56.98 o 3 0 6 24535.90 24120.09 103.14 o 4 0 6 4632.96 4512.98 19.28 o 5 0 6 11201.31 11864.23 56.92 o -5 1 6 2049.63 1993.07 16.65 o -4 1 6 1583.40 1744.53 15.01 o -3 1 6 6000.01 6134.98 45.39 o -2 1 6 4541.53 4749.77 25.85 o -1 1 6 1233.87 1248.47 11.06 o 0 1 6 30911.60 30845.05 114.77 o 1 1 6 1375.02 1375.46 12.28 o 2 1 6 5134.56 5362.04 25.95 o 3 1 6 6315.94 6491.25 42.94 o 4 1 6 1452.96 1599.34 14.17 o 5 1 6 2518.16 2450.41 18.70 o -5 2 6 32204.23 33662.79 91.19 o -4 2 6 7004.76 6993.37 21.98 o -3 2 6 7324.07 7652.30 32.07 o -2 2 6 21921.69 23167.17 152.38 o -1 2 6 14227.96 14194.31 71.04 o 0 2 6 17207.10 18101.36 60.55 o 1 2 6 14476.76 14486.10 112.11 o 2 2 6 22279.61 23781.18 112.99 o 3 2 6 6276.30 6542.83 49.33 o 4 2 6 7609.63 7628.23 80.79 o 5 2 6 32018.60 33354.77 115.04 o -5 3 6 24375.45 25494.00 96.67 o -4 3 6 27278.40 28769.78 58.02 o -3 3 6 1545.81 1396.08 12.29 o -2 3 6 19837.59 20505.59 29.99 o -1 3 6 1232.49 1396.04 12.26 o 0 3 6 339.36 301.07 11.97 o 1 3 6 1297.98 1473.05 14.16 o 2 3 6 19808.24 20481.72 83.16 o 3 3 6 1604.81 1474.84 15.81 o 4 3 6 26777.37 27789.20 72.50 o 5 3 6 24873.74 25837.47 94.02 o -5 4 6 9142.19 9290.44 25.66 o -4 4 6 10851.13 11300.87 19.17 o -3 4 6 13655.73 13563.11 29.42 o -2 4 6 28818.99 30142.34 168.57 o -1 4 6 4246.98 4578.75 22.51 o 0 4 6 373.50 309.90 14.63 o 1 4 6 4668.51 5070.80 24.72 o 2 4 6 29503.67 30672.91 103.04 o 3 4 6 15864.15 15897.70 57.44 o 4 4 6 11895.40 12386.74 67.20 o 5 4 6 8660.29 8718.79 29.46 o -5 5 6 15086.58 14778.38 36.11 o -4 5 6 2910.72 2734.76 15.49 o -3 5 6 6973.77 7413.92 24.49 o -2 5 6 15785.05 16573.16 40.97 o -1 5 6 8963.33 9670.41 31.33 o 0 5 6 4194.09 3991.97 18.85 o 1 5 6 9507.32 10378.52 46.00 o 2 5 6 14232.15 15178.22 168.73 o 3 5 6 7646.46 8075.33 35.90 o 4 5 6 2651.53 2455.86 22.61 o 5 5 6 14216.72 13709.92 32.20 o -6 6 6 25.84 4.99 19.47 o -5 6 6 12189.47 12136.11 32.90 o -4 6 6 16990.49 17194.19 31.31 o -3 6 6 7867.55 7972.00 22.63 o -2 6 6 10080.14 10031.60 28.28 o -1 6 6 17771.51 18090.83 61.04 o 0 6 6 3082.39 2840.52 22.22 o 1 6 6 16818.67 17196.10 59.99 o 2 6 6 10804.93 10737.99 39.52 o 3 6 6 7926.45 7971.68 28.95 o 4 6 6 16802.93 16950.96 33.25 o 5 6 6 11596.27 11510.97 29.61 o 6 6 6 21.45 72.62 34.74 o 1 0 7 14567.90 14551.96 84.12 o 2 0 7 3204.53 3470.21 16.85 o 3 0 7 118.74 150.51 15.22 o 4 0 7 4814.85 5009.68 40.26 o 5 0 7 294.52 299.83 15.56 o 6 0 7 1514.47 1362.28 16.68 o -6 1 7 9403.69 9275.02 45.01 o -5 1 7 931.61 863.40 16.11 o -4 1 7 7268.95 7128.95 30.91 o -3 1 7 8334.30 8320.65 76.71 o -2 1 7 445.25 535.22 17.82 o -1 1 7 5621.27 5921.46 35.46 o 0 1 7 10198.22 9637.20 37.66 o 1 1 7 5955.79 6320.53 33.65 o 2 1 7 291.16 354.92 14.01 o 3 1 7 7390.50 7502.14 37.80 o 4 1 7 8249.31 8265.44 69.77 o 5 1 7 1511.44 1414.36 17.41 o 6 1 7 8634.00 8442.54 31.14 o -6 2 7 1404.43 1521.75 15.64 o -5 2 7 17013.61 17622.42 44.49 o -4 2 7 9478.47 10098.45 45.54 o -3 2 7 8443.96 8817.48 53.03 o -2 2 7 8105.21 8010.62 40.98 o -1 2 7 3287.68 3352.47 21.77 o 0 2 7 20489.25 22012.30 93.56 o 1 2 7 2857.75 2844.78 15.56 o 2 2 7 7663.87 7509.75 26.59 o 3 2 7 8392.76 8804.14 30.32 o 4 2 7 9608.56 10252.46 35.54 o 5 2 7 17330.93 17727.54 92.45 o 6 2 7 1951.82 2115.38 18.46 o -6 3 7 1050.79 1133.97 15.72 o -5 3 7 16433.01 16687.70 50.97 o -4 3 7 473.96 641.27 23.49 o -3 3 7 14849.07 15165.33 26.32 o -2 3 7 41171.75 43366.52 267.71 o -1 3 7 6180.41 6205.99 22.63 o 0 3 7 93.19 76.30 11.27 o 1 3 7 7417.31 7541.12 30.83 o 2 3 7 41986.06 44038.21 128.71 o 3 3 7 14008.13 14257.10 48.77 o 4 3 7 297.13 486.59 28.59 o 5 3 7 16499.41 16514.96 91.60 o 6 3 7 810.07 900.39 18.22 o -6 4 7 5553.10 5420.57 36.61 o -5 4 7 7378.62 7452.88 32.98 o -4 4 7 16616.10 17136.51 50.36 o -3 4 7 7410.58 7894.01 31.27 o -2 4 7 4839.78 5161.87 52.51 o -1 4 7 1990.25 1893.20 14.04 o 0 4 7 33867.05 34861.36 38.71 o 1 4 7 1919.33 1870.93 17.41 o 2 4 7 4186.75 4582.95 57.79 o 3 4 7 6523.64 6862.56 53.36 o 4 4 7 16997.72 17523.48 58.95 o 5 4 7 7959.24 7939.24 39.09 o 6 4 7 6150.10 5998.36 24.06 o -6 5 7 5729.79 5931.69 19.82 o -5 5 7 13232.11 12993.26 36.38 o -4 5 7 356.94 288.59 15.42 o -3 5 7 2917.07 3223.87 19.57 o -2 5 7 7773.49 7968.83 28.32 o -1 5 7 38732.96 40206.00 85.80 o 0 5 7 3387.47 3865.91 30.17 o 1 5 7 38638.38 40034.89 78.38 o 2 5 7 7207.96 7341.22 28.81 o 3 5 7 2832.92 3179.24 18.08 o 4 5 7 379.73 308.01 22.08 o 5 5 7 14082.00 13650.84 33.28 o 6 5 7 5198.27 5318.43 25.34 o -6 6 7 5060.50 5135.59 20.63 o -5 6 7 8514.33 8463.48 25.85 o -4 6 7 26040.50 26220.54 59.28 o -3 6 7 4002.50 4211.26 19.19 o -2 6 7 4785.36 4955.90 26.51 o -1 6 7 1747.06 1660.60 17.35 o 0 6 7 2078.65 2014.96 17.88 o 1 6 7 1881.06 1823.32 16.88 o 2 6 7 5507.65 5571.64 21.83 o 3 6 7 4936.98 5174.18 29.66 o 4 6 7 25431.11 25601.68 95.56 o 5 6 7 7937.48 7775.77 28.75 o 6 6 7 5924.32 5967.60 27.31 o -7 7 7 29512.42 29965.73 88.67 o -6 7 7 11132.96 11342.02 33.77 o -5 7 7 13456.62 14255.42 47.77 o -4 7 7 397.65 358.07 16.95 o -3 7 7 10925.13 11017.36 25.94 o -2 7 7 5465.25 5545.25 21.77 o -1 7 7 894.81 970.02 16.18 o 0 7 7 40412.17 41224.76 85.82 o 1 7 7 926.10 961.13 16.51 o 2 7 7 6887.85 6950.38 24.52 o 3 7 7 12225.31 12455.45 87.34 o 4 7 7 347.30 309.07 20.06 o 5 7 7 13970.85 14777.63 38.09 o 6 7 7 10033.11 10231.14 51.30 o 7 7 7 30102.50 30229.57 125.31 o 0 0 8 11444.67 10135.99 94.03 o 1 0 8 6365.23 5792.93 55.34 o 2 0 8 26718.31 26791.21 74.87 o 3 0 8 2924.27 3031.39 24.38 o 4 0 8 3223.08 3246.31 18.59 o 5 0 8 354.51 288.13 36.14 o 6 0 8 2932.02 2788.86 18.20 o 7 0 8 289.52 316.61 17.23 o -7 1 8 15053.50 14972.50 82.47 o -6 1 8 9361.05 9202.85 27.76 o -5 1 8 10566.28 10734.24 37.37 o -4 1 8 4772.83 4336.35 19.11 o -3 1 8 5646.28 5129.49 38.00 o -2 1 8 1281.59 1337.86 22.49 o -1 1 8 13242.21 13227.19 112.34 o 0 1 8 3322.93 3338.76 22.12 o 1 1 8 14685.70 14820.41 71.46 o 2 1 8 1024.87 1072.88 30.40 o 3 1 8 5370.01 4876.35 41.65 o 4 1 8 5053.96 4598.86 26.05 o 5 1 8 9528.72 9716.50 56.40 o 6 1 8 9506.06 9356.07 29.74 o 7 1 8 15909.69 15771.90 37.55 o -7 2 8 1535.96 1340.55 16.82 o -6 2 8 4692.61 4349.07 22.48 o -5 2 8 13956.01 14509.70 73.30 o -4 2 8 10755.67 10670.95 59.95 o -3 2 8 2794.93 2899.04 16.65 o -2 2 8 1035.90 952.54 23.59 o -1 2 8 4474.04 4087.75 42.85 o 0 2 8 4282.26 4376.20 24.25 o 1 2 8 4622.52 4267.30 29.96 o 2 2 8 935.30 854.68 45.68 o 3 2 8 2546.67 2611.25 27.82 o 4 2 8 11684.61 11660.77 38.13 o 5 2 8 13566.90 14120.55 110.08 o 6 2 8 5150.76 4884.12 37.90 o 7 2 8 1902.02 1682.18 19.86 o -7 3 8 7223.55 7243.58 34.62 o -6 3 8 1944.93 2064.85 17.36 o -5 3 8 8220.67 8399.41 32.48 o -4 3 8 30755.91 31766.97 91.71 o -3 3 8 1789.00 1601.82 13.20 o -2 3 8 17515.14 17787.59 110.07 o -1 3 8 17723.02 18326.39 81.58 o 0 3 8 7308.89 7549.13 29.25 o 1 3 8 17349.16 17984.95 83.67 o 2 3 8 17281.52 17704.75 77.81 o 3 3 8 2112.42 1962.86 14.70 o 4 3 8 31262.86 31812.90 75.44 o 5 3 8 7927.59 8099.50 38.02 o 6 3 8 2146.87 2245.40 19.40 o 7 3 8 7661.59 7653.42 26.20 o -7 4 8 16834.07 16798.66 57.40 o -6 4 8 7500.32 7902.62 32.38 o -5 4 8 8066.48 8319.94 34.34 o -4 4 8 10454.32 10762.36 23.81 o -3 4 8 11061.16 11166.41 78.18 o -2 4 8 2007.13 2044.30 18.34 o -1 4 8 2249.83 2633.31 14.51 o 0 4 8 20440.97 20533.56 68.74 o 1 4 8 2389.40 2796.90 14.68 o 2 4 8 2018.67 2096.32 23.21 o 3 4 8 9494.62 9494.12 26.69 o 4 4 8 10971.86 11155.30 38.99 o 5 4 8 8074.20 8330.39 37.06 o 6 4 8 6326.62 6660.48 40.53 o 7 4 8 15279.91 14969.07 92.47 o -7 5 8 9170.58 9294.29 66.25 o -6 5 8 1010.91 993.46 15.85 o -5 5 8 99.70 105.71 14.76 o -4 5 8 20093.79 19993.88 38.82 o -3 5 8 12025.86 11925.09 25.50 o -2 5 8 14686.36 14477.48 59.77 o -1 5 8 12544.76 12889.25 55.21 o 0 5 8 62.91 35.23 12.90 o 1 5 8 12162.61 12502.52 51.24 o 2 5 8 14846.68 14731.83 43.95 o 3 5 8 12485.39 12311.93 27.80 o 4 5 8 19733.48 19405.45 65.50 o 5 5 8 71.41 82.61 20.82 o 6 5 8 1220.42 1174.11 20.03 o 7 5 8 10490.23 10454.91 38.71 o -7 6 8 11664.27 12060.04 44.01 o -6 6 8 865.25 884.88 14.68 o -5 6 8 5929.47 5984.41 20.85 o -4 6 8 251.00 211.44 27.87 o -3 6 8 4026.20 3912.01 20.23 o -2 6 8 3847.28 3669.96 27.08 o -1 6 8 4422.94 4207.00 26.99 o 0 6 8 6671.91 6202.64 26.85 o 1 6 8 4662.94 4470.50 20.65 o 2 6 8 4343.56 4147.40 19.38 o 3 6 8 3141.10 3063.83 36.39 o 4 6 8 75.89 90.34 21.62 o 5 6 8 6613.03 6625.73 28.45 o 6 6 8 1073.91 1084.90 23.06 o 7 6 8 12475.46 12833.21 42.76 o -7 7 8 1726.08 1737.89 18.78 o -6 7 8 1658.59 1633.35 13.58 o -5 7 8 6963.32 7077.53 30.25 o -4 7 8 6670.60 6510.98 23.82 o -3 7 8 2683.32 2491.88 18.91 o -2 7 8 700.22 637.76 17.51 o -1 7 8 4006.84 4009.73 35.12 o 0 7 8 17442.81 16831.67 66.05 o 1 7 8 4048.91 4039.34 21.17 o 2 7 8 1017.33 904.93 19.04 o 3 7 8 3255.62 2985.33 21.07 o 4 7 8 6069.56 5905.09 32.72 o 5 7 8 5770.69 5880.22 25.64 o 6 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