#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/25/2212553.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_2212553_Fobs loop_ _publ_author_name 'Tr\'avn\'i\N^1^,S^2^:N^3^,S^4^-bis[(N,N,N',N'',N''-pentamethyldiethylenetriamine-\k^3^N,N',N'')zinc(II)] perchlorate monohydrate ; _journal_coeditor_code GG3074 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m795 _journal_page_last m797 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.064 _cell_angle_gamma 90.000 _cell_length_a 15.7417 _cell_length_b 12.8812 _cell_length_c 16.8598 _exptl_crystal_F_000 1608.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file gg3074Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' o in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 374.63 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 112224.66 1.53 8.16 o 4 0 0 64633.30 65341.38 2908.82 o 6 0 0 23.01 83.30 11.97 o 8 0 0 1894.83 1614.03 57.51 o 10 0 0 5.00 11.25 8.30 o 12 0 0 499.53 513.29 53.81 o 14 0 0 4617.97 4714.56 270.22 o 16 0 0 7137.53 8018.81 290.62 o 18 0 0 10086.99 11428.28 489.43 o 3 1 0 11195.33 11426.34 258.64 o 4 1 0 2029.26 2039.11 47.34 o 5 1 0 15212.32 15839.43 57.30 o 6 1 0 801.99 708.65 28.35 o 7 1 0 4876.21 4857.98 141.68 o 8 1 0 1382.50 1073.56 22.47 o 9 1 0 3375.16 3492.60 80.94 o 10 1 0 20.73 23.31 7.51 o 11 1 0 831.32 880.77 33.88 o 12 1 0 178.67 183.29 27.78 o 13 1 0 2773.23 2908.31 101.53 o 14 1 0 3222.25 3489.51 125.16 o 15 1 0 2734.85 2970.50 139.70 o 16 1 0 1451.48 1491.94 85.44 o 17 1 0 746.76 803.11 51.38 o 18 1 0 276.73 303.67 47.74 o 2 2 0 394.92 439.94 18.79 o 3 2 0 99.58 124.59 10.47 o 4 2 0 6764.66 6941.67 124.54 o 5 2 0 46.60 85.98 20.02 o 6 2 0 14518.33 15228.28 70.09 o 7 2 0 1321.52 1258.44 32.26 o 8 2 0 747.54 731.71 26.19 o 9 2 0 152.67 180.01 16.42 o 10 2 0 333.36 247.31 13.33 o 11 2 0 43.36 50.77 12.91 o 12 2 0 7161.01 7297.96 250.21 o 13 2 0 2320.17 2333.95 56.95 o 14 2 0 989.37 891.22 44.98 o 15 2 0 1326.35 1501.12 65.49 o 16 2 0 202.77 223.24 46.85 o 17 2 0 2878.94 3076.88 109.07 o 18 2 0 201.20 255.06 43.22 o 1 3 0 5312.08 5723.00 61.14 o 2 3 0 3506.35 3551.15 51.99 o 3 3 0 874.99 1015.26 16.66 o 4 3 0 54.17 84.40 12.83 o 5 3 0 181.79 177.89 16.27 o 6 3 0 15114.47 15443.07 287.89 o 7 3 0 192.26 201.74 19.42 o 8 3 0 3146.68 3077.96 69.61 o 9 3 0 26.39 34.73 13.39 o 10 3 0 850.12 801.99 29.45 o 11 3 0 103.94 97.51 17.66 o 12 3 0 4859.67 5084.42 186.49 o 13 3 0 313.92 315.84 36.53 o 14 3 0 63.91 37.24 17.68 o 15 3 0 2220.64 2225.64 82.75 o 16 3 0 955.54 1076.84 62.93 o 17 3 0 282.74 288.26 46.43 o 0 4 0 79.02 92.46 27.22 o 1 4 0 5624.74 5837.75 64.16 o 2 4 0 153.25 158.31 18.39 o 3 4 0 1669.67 1821.45 29.45 o 4 4 0 12331.67 12243.89 212.39 o 5 4 0 3283.68 3074.28 93.07 o 6 4 0 6894.55 6861.84 128.95 o 7 4 0 8099.08 7669.75 168.06 o 8 4 0 6583.65 6511.04 59.35 o 9 4 0 14337.76 14507.18 309.26 o 10 4 0 14290.25 15171.98 78.29 o 11 4 0 7111.26 7512.21 72.32 o 12 4 0 1975.57 1949.80 76.83 o 13 4 0 33.34 31.55 19.80 o 14 4 0 325.85 335.56 40.59 o 15 4 0 791.97 909.21 82.61 o 16 4 0 709.48 800.37 60.93 o 17 4 0 387.15 433.78 55.02 o 1 5 0 2779.19 3001.26 33.40 o 2 5 0 115.53 127.58 19.23 o 3 5 0 123.79 156.67 20.46 o 4 5 0 10948.31 10586.21 179.38 o 5 5 0 9.69 19.30 7.79 o 6 5 0 22170.34 21963.28 324.51 o 7 5 0 3829.76 4090.39 65.30 o 8 5 0 100.13 124.38 18.81 o 9 5 0 41.39 32.14 10.96 o 10 5 0 1.43 11.07 10.15 o 11 5 0 585.48 574.09 32.97 o 12 5 0 2425.02 2445.88 72.17 o 13 5 0 63.51 58.15 35.81 o 14 5 0 345.32 288.61 39.71 o 15 5 0 12.30 24.47 25.94 o 16 5 0 1396.96 1316.93 62.18 o 17 5 0 0.55 36.11 28.86 o 0 6 0 5462.58 6332.32 121.15 o 1 6 0 8361.75 9068.61 89.73 o 2 6 0 11220.76 11618.55 61.15 o 3 6 0 14588.15 15946.49 97.96 o 4 6 0 30998.75 33237.77 429.45 o 5 6 0 204.50 252.32 21.23 o 6 6 0 10915.56 10572.43 227.33 o 7 6 0 7838.12 7870.77 130.55 o 8 6 0 7335.57 7058.39 137.50 o 9 6 0 11498.05 11391.76 200.21 o 10 6 0 11770.09 12343.07 148.92 o 11 6 0 1954.37 2145.49 93.76 o 12 6 0 5263.60 5302.91 121.74 o 13 6 0 96.96 96.92 43.54 o 14 6 0 818.69 790.80 52.98 o 15 6 0 216.58 212.43 44.41 o 16 6 0 1329.40 1365.81 69.99 o 1 7 0 52.91 34.80 13.89 o 2 7 0 76.39 116.24 20.01 o 3 7 0 8.82 33.51 13.72 o 4 7 0 2108.14 2118.53 35.23 o 5 7 0 1361.13 1061.54 39.16 o 6 7 0 7751.48 7882.88 182.02 o 7 7 0 2219.49 2189.78 66.25 o 8 7 0 3411.16 3411.74 80.05 o 9 7 0 29.59 51.18 20.81 o 10 7 0 6651.42 6609.73 149.72 o 11 7 0 710.28 716.03 47.86 o 12 7 0 3782.84 3896.77 76.80 o 13 7 0 764.19 757.57 56.97 o 14 7 0 11.92 21.32 26.55 o 15 7 0 1831.78 1854.83 79.76 o 16 7 0 618.95 697.62 90.41 o 0 8 0 14876.39 15503.10 110.52 o 1 8 0 4498.93 4716.63 51.02 o 2 8 0 7509.53 7844.80 74.26 o 3 8 0 2729.87 2856.51 44.60 o 4 8 0 185.80 230.67 23.11 o 5 8 0 4296.83 4328.77 67.45 o 6 8 0 901.01 888.22 32.70 o 7 8 0 49.69 81.97 33.03 o 8 8 0 357.93 346.64 31.58 o 9 8 0 146.68 147.25 29.51 o 10 8 0 234.81 216.90 30.59 o 11 8 0 1004.33 964.15 55.25 o 12 8 0 1048.52 1014.12 50.95 o 13 8 0 3638.94 3542.73 121.44 o 14 8 0 240.53 217.77 47.12 o 15 8 0 1678.81 1837.59 135.30 o 1 9 0 1177.17 1199.31 43.18 o 2 9 0 50.07 37.23 15.40 o 3 9 0 118.39 107.94 20.15 o 4 9 0 2099.88 2165.25 46.66 o 5 9 0 5867.76 6182.21 101.51 o 6 9 0 7.96 43.74 17.68 o 7 9 0 5921.80 5808.42 122.90 o 8 9 0 1349.08 1348.15 48.12 o 9 9 0 145.68 188.43 31.78 o 10 9 0 753.08 747.22 43.85 o 11 9 0 16.84 30.30 19.63 o 12 9 0 307.48 267.92 39.16 o 13 9 0 655.64 696.85 63.11 o 14 9 0 640.30 614.71 93.05 o 0 10 0 56365.66 59452.86 213.12 o 1 10 0 1852.68 1989.06 64.54 o 2 10 0 17756.33 19018.06 216.64 o 3 10 0 72.90 77.85 21.57 o 4 10 0 272.39 232.23 29.30 o 5 10 0 213.34 170.01 28.55 o 6 10 0 2423.60 2562.58 96.77 o 7 10 0 2778.65 2693.91 61.80 o 8 10 0 4191.67 4139.59 94.90 o 9 10 0 2352.44 2274.87 53.56 o 10 10 0 141.92 137.92 29.45 o 11 10 0 800.42 777.78 50.55 o 12 10 0 8.44 37.67 26.80 o 13 10 0 841.82 780.40 72.52 o 1 11 0 467.18 470.56 40.28 o 2 11 0 6274.55 6197.45 79.02 o 3 11 0 1482.41 1445.78 62.60 o 4 11 0 319.72 352.53 34.16 o 5 11 0 1468.25 1504.92 49.79 o 6 11 0 2281.32 2243.90 51.06 o 7 11 0 1454.17 1442.69 46.99 o 8 11 0 1618.97 1689.21 48.59 o 9 11 0 494.32 437.99 34.04 o 10 11 0 2252.88 2294.11 58.80 o 11 11 0 13.63 25.81 22.49 o 12 11 0 125.02 89.36 36.50 o 0 12 0 465.99 451.79 46.82 o 1 12 0 3323.36 3159.69 79.49 o 2 12 0 2.18 30.33 29.71 o 3 12 0 867.32 866.95 49.68 o 4 12 0 5918.83 6177.25 99.57 o 5 12 0 79.48 77.25 25.94 o 6 12 0 11783.39 12299.03 231.44 o 7 12 0 1214.48 1230.95 65.51 o 8 12 0 5095.19 5353.93 200.30 o 9 12 0 2833.98 2661.07 58.12 o 10 12 0 4571.64 4649.39 144.10 o 11 12 0 217.62 255.40 41.51 o 1 13 0 954.13 918.81 51.30 o 2 13 0 122.13 121.52 40.08 o 3 13 0 1389.42 1307.66 55.93 o 4 13 0 912.47 868.29 49.61 o 5 13 0 423.86 400.05 41.90 o 6 13 0 6091.42 6268.40 149.21 o 7 13 0 218.20 203.27 37.82 o 8 13 0 3880.15 4029.44 93.00 o 9 13 0 1.79 32.95 26.46 o 0 14 0 910.22 900.14 80.85 o 1 14 0 1369.03 1282.63 59.60 o 2 14 0 76.44 67.70 26.13 o 3 14 0 387.65 363.18 43.44 o 4 14 0 381.76 339.27 47.88 o 5 14 0 746.03 726.06 60.41 o 6 14 0 56.00 106.80 61.05 o 7 14 0 1319.41 1303.62 72.74 o 1 15 0 504.19 441.61 47.00 o 2 15 0 281.03 217.74 43.88 o 3 15 0 273.34 316.05 47.44 o -17 0 1 17.97 33.04 42.45 o -15 0 1 2236.38 2222.70 183.89 o -13 0 1 4146.56 4226.66 164.25 o -11 0 1 27567.92 27509.19 786.01 o -9 0 1 1929.59 1664.33 39.27 o -7 0 1 4228.04 3626.43 70.90 o -5 0 1 140350.19 127180.04 2311.44 o -3 0 1 18730.61 19184.53 89.26 o 3 0 1 21123.31 21605.33 2177.17 o 5 0 1 14554.88 14808.46 1375.19 o 7 0 1 961.62 737.64 65.93 o 9 0 1 2271.68 2244.11 315.74 o 11 0 1 14380.24 14025.69 570.15 o 13 0 1 22428.10 23795.25 922.10 o 15 0 1 16.80 120.85 73.83 o 17 0 1 6517.00 6896.18 244.59 o -18 1 1 547.74 605.27 47.46 o -17 1 1 1982.82 1889.49 61.51 o -16 1 1 154.31 182.85 38.76 o -15 1 1 1486.71 1690.08 77.42 o -14 1 1 6181.51 6643.66 241.19 o -13 1 1 1263.20 1319.96 62.15 o -12 1 1 7727.68 7833.97 278.78 o -11 1 1 15927.92 15477.62 337.48 o -10 1 1 5060.79 4608.38 132.80 o -9 1 1 4014.38 3568.64 109.59 o -8 1 1 10921.16 10409.93 240.11 o -7 1 1 329.98 316.92 19.60 o -6 1 1 234.23 268.69 18.18 o -5 1 1 7932.14 7347.83 191.96 o -4 1 1 8398.22 8482.88 59.83 o -3 1 1 28300.21 28283.56 479.44 o 2 1 1 223.58 229.71 13.76 o 3 1 1 7477.06 7870.79 41.01 o 4 1 1 4179.32 4228.72 136.64 o 5 1 1 13603.97 14403.70 475.18 o 6 1 1 21306.65 22505.94 773.49 o 7 1 1 25661.35 26862.96 731.63 o 8 1 1 858.70 798.19 20.80 o 9 1 1 8534.90 8198.65 214.54 o 10 1 1 2787.14 2592.14 65.00 o 11 1 1 2791.98 2761.14 98.95 o 12 1 1 2676.68 2676.44 141.14 o 13 1 1 4218.39 4374.67 182.63 o 14 1 1 1872.64 1938.92 83.03 o 15 1 1 4007.77 4280.52 162.67 o 16 1 1 2270.97 2357.25 63.14 o 17 1 1 59.85 35.31 23.68 o -18 2 1 174.22 223.74 41.31 o -17 2 1 2862.98 2948.83 76.07 o -16 2 1 83.46 55.36 22.84 o -15 2 1 1076.86 1037.30 51.07 o -14 2 1 1840.01 1777.33 124.06 o -13 2 1 5953.09 6284.23 213.22 o -12 2 1 24.79 37.28 13.44 o -11 2 1 1814.98 1882.53 52.81 o -10 2 1 5106.67 5217.78 79.51 o -9 2 1 1272.23 1204.82 32.97 o -8 2 1 3314.06 3109.09 72.85 o -7 2 1 520.83 582.14 25.59 o -6 2 1 4409.35 4150.65 44.87 o -5 2 1 235.90 262.17 20.64 o -4 2 1 3907.61 4066.43 49.68 o -3 2 1 1422.11 1439.01 22.28 o -2 2 1 1443.17 1521.34 22.10 o -1 2 1 1048.75 1168.06 23.09 o 0 2 1 259.51 300.11 20.51 o 1 2 1 14945.32 17184.86 317.39 o 2 2 1 524.02 552.72 16.37 o 3 2 1 4029.95 4379.29 81.23 o 4 2 1 87.89 93.21 11.81 o 5 2 1 1744.73 1966.46 28.95 o 6 2 1 0.84 24.23 13.81 o 7 2 1 8462.30 8309.79 206.71 o 8 2 1 1888.10 1719.19 37.88 o 9 2 1 424.02 421.48 21.28 o 10 2 1 2545.72 2482.81 74.73 o 11 2 1 7553.98 7769.12 247.30 o 12 2 1 7591.65 7662.38 204.34 o 13 2 1 6.51 28.08 19.63 o 14 2 1 1679.60 1649.40 97.74 o 15 2 1 547.86 412.63 70.47 o 16 2 1 368.84 394.56 39.67 o 17 2 1 14.87 29.68 20.20 o -18 3 1 2787.29 3245.20 111.59 o -17 3 1 585.78 482.41 62.85 o -16 3 1 1034.37 1012.68 53.78 o -15 3 1 100.65 128.88 34.91 o -14 3 1 802.89 776.08 40.08 o -13 3 1 1712.03 1808.02 53.83 o -12 3 1 1091.56 1006.07 32.20 o -11 3 1 3276.47 3094.30 77.30 o -10 3 1 189.40 152.65 26.49 o -9 3 1 3347.30 3301.98 45.90 o -8 3 1 125.04 118.82 20.24 o -7 3 1 898.11 835.43 27.27 o -6 3 1 3442.74 3473.29 33.57 o -5 3 1 10187.00 10219.66 108.02 o -4 3 1 16290.60 16140.25 155.87 o -3 3 1 3639.64 3460.10 28.34 o -2 3 1 13749.36 14120.47 49.24 o -1 3 1 25727.16 29104.70 442.49 o 0 3 1 3850.75 3838.67 43.76 o 1 3 1 7171.20 7357.78 90.90 o 2 3 1 243.33 298.80 17.91 o 3 3 1 6109.90 6641.91 106.44 o 4 3 1 765.21 783.96 17.70 o 5 3 1 24784.67 24992.43 671.99 o 6 3 1 1031.27 1169.90 55.98 o 7 3 1 6629.60 6533.37 126.43 o 8 3 1 402.75 482.67 25.43 o 9 3 1 14.69 21.20 11.06 o 10 3 1 1783.32 1762.90 59.34 o 11 3 1 456.54 444.23 27.32 o 12 3 1 2084.10 2148.37 60.07 o 13 3 1 58.07 33.75 20.83 o 14 3 1 2469.92 2268.09 70.72 o 15 3 1 1919.07 1837.62 74.32 o 16 3 1 4629.72 4896.87 142.54 o 17 3 1 393.74 346.85 48.48 o -17 4 1 1783.70 1667.98 177.70 o -16 4 1 1604.88 1461.68 78.08 o -15 4 1 5818.01 5903.06 377.91 o -14 4 1 8158.20 8226.11 295.31 o -13 4 1 22.57 76.14 27.00 o -12 4 1 2025.69 1998.88 56.69 o -11 4 1 12.04 16.67 12.88 o -10 4 1 1129.72 1043.31 31.75 o -9 4 1 1555.69 1488.59 35.07 o -8 4 1 8819.54 8458.73 140.78 o -7 4 1 2158.78 2148.80 73.36 o -6 4 1 1878.87 1942.08 29.13 o -5 4 1 701.90 761.43 22.34 o -4 4 1 2268.93 2444.26 27.28 o -3 4 1 770.69 679.77 22.60 o -2 4 1 494.09 491.39 23.75 o -1 4 1 18422.91 20355.84 249.60 o 0 4 1 129.68 204.74 16.20 o 1 4 1 1074.79 1350.85 17.98 o 2 4 1 4935.83 5038.94 43.99 o 3 4 1 2001.78 1920.77 29.94 o 4 4 1 6366.57 6673.19 113.07 o 5 4 1 916.86 945.78 18.98 o 6 4 1 3695.11 3765.81 65.79 o 7 4 1 127.32 132.71 20.05 o 8 4 1 326.79 285.59 21.19 o 9 4 1 56.04 90.80 24.70 o 10 4 1 284.28 249.07 23.91 o 11 4 1 4.98 24.55 14.01 o 12 4 1 1090.32 1015.60 54.27 o 13 4 1 2674.70 2684.45 129.37 o 14 4 1 43.83 38.74 19.95 o 15 4 1 3.98 23.48 23.50 o 16 4 1 72.94 140.80 62.04 o 17 4 1 305.45 277.97 45.47 o -17 5 1 136.07 122.21 41.85 o -16 5 1 33.05 36.94 44.98 o -15 5 1 56.29 56.84 31.05 o -14 5 1 1387.52 1472.56 96.26 o -13 5 1 897.67 858.90 40.52 o -12 5 1 1217.78 1215.39 34.59 o -11 5 1 1039.96 1032.24 33.67 o -10 5 1 632.17 686.96 29.62 o -9 5 1 2055.92 2057.32 40.10 o -8 5 1 12.13 29.98 11.07 o -7 5 1 1173.24 949.93 26.19 o -6 5 1 9.25 26.35 9.46 o -5 5 1 28758.19 30020.46 454.10 o -4 5 1 1235.57 1459.39 23.77 o -3 5 1 47340.55 51927.72 314.40 o -2 5 1 2100.13 2277.96 32.70 o -1 5 1 39515.13 42463.35 430.78 o 0 5 1 11280.50 12262.61 48.58 o 1 5 1 45710.86 51331.22 599.77 o 2 5 1 756.68 924.57 26.94 o 3 5 1 14334.17 15643.59 234.60 o 4 5 1 1217.61 1114.37 28.40 o 5 5 1 5.99 14.70 10.00 o 6 5 1 594.92 622.84 18.95 o 7 5 1 77.60 80.66 15.11 o 8 5 1 2424.41 2538.07 36.84 o 9 5 1 3925.84 4122.42 47.86 o 10 5 1 1545.95 1581.85 38.69 o 11 5 1 11585.91 11952.96 166.56 o 12 5 1 399.69 431.56 37.28 o 13 5 1 3184.33 3084.40 86.36 o 14 5 1 469.31 419.79 60.01 o 15 5 1 3692.82 3503.76 93.69 o 16 5 1 2.79 38.28 31.56 o 17 5 1 12378.10 13436.00 481.80 o -16 6 1 187.25 218.87 55.48 o -15 6 1 4078.65 4314.11 101.98 o -14 6 1 2850.49 2868.00 77.68 o -13 6 1 1827.88 1997.82 112.94 o -12 6 1 2271.21 2079.22 93.54 o -11 6 1 144.09 129.45 20.47 o -10 6 1 4227.47 4184.41 48.84 o -9 6 1 3833.11 3873.09 57.98 o -8 6 1 10720.37 10535.06 183.48 o -7 6 1 6167.50 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