#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201811.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_2201811_Fobs loop_ _publ_author_name 'Jones, Peter G.' 'Kirby, Anthony J.' 'Beckmann, Claus' _publ_section_title ; A cationic zinc(II) complex of a new ligand based on N,N,N',N'-tetramethylstreptamine 2,4,6-orthoformate as the chloride salt ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m168 _journal_page_last m170 _journal_volume 59 _journal_year 2003 _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 103.849 _cell_angle_gamma 90.000 _cell_length_a 12.7064 _cell_length_b 9.2379 _cell_length_c 13.0501 _exptl_crystal_F_000 800.00 _reflns_d_resolution_high 0.7682 _[local]_cod_data_source_file bt62512sup2.hkl _[local]_cod_data_source_block 2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' galvan in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.36 _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 6562.41 5926.49 30.55 o 4 0 0 26.97 29.05 3.51 o 6 0 0 10609.34 9922.22 64.11 o 8 0 0 9300.97 8706.17 69.62 o 10 0 0 1498.57 1436.42 30.05 o 12 0 0 4553.70 4463.52 64.61 o 14 0 0 3295.02 3279.53 57.60 o 16 0 0 867.28 845.93 33.06 o 2 1 0 1637.46 1784.01 15.53 o 3 1 0 17749.59 16219.83 72.12 o 4 1 0 6505.90 6668.81 88.15 o 5 1 0 8904.52 8382.47 38.25 o 6 1 0 5805.63 6274.35 65.86 o 7 1 0 162.54 75.08 11.02 o 8 1 0 3362.57 3396.19 28.51 o 9 1 0 3081.60 3014.84 29.37 o 10 1 0 964.08 949.83 18.28 o 11 1 0 5801.06 5648.72 73.37 o 12 1 0 483.66 536.45 26.54 o 13 1 0 2149.99 2070.66 55.34 o 14 1 0 2.08 1.03 12.52 o 15 1 0 674.41 684.09 24.54 o 0 2 0 4420.15 4481.55 28.55 o 1 2 0 9233.71 9477.97 47.08 o 2 2 0 9877.03 9674.30 52.59 o 3 2 0 9065.42 9208.02 52.09 o 4 2 0 14184.18 13840.83 72.12 o 5 2 0 552.84 548.93 13.02 o 6 2 0 12.18 13.02 3.51 o 7 2 0 844.44 963.12 20.03 o 8 2 0 6210.21 6445.36 60.10 o 9 2 0 6.85 17.53 4.51 o 10 2 0 2366.87 2378.01 42.07 o 11 2 0 151.78 163.28 12.02 o 12 2 0 1229.85 1221.56 32.55 o 13 2 0 31.41 17.03 6.01 o 14 2 0 183.28 159.27 15.03 o 15 2 0 54.39 59.60 10.02 o 1 3 0 601.71 611.53 12.02 o 2 3 0 3481.88 3921.61 32.55 o 3 3 0 3779.72 4045.82 36.56 o 4 3 0 21.26 10.52 4.01 o 5 3 0 323.86 283.48 10.52 o 6 3 0 307.81 343.58 12.02 o 7 3 0 2023.17 2058.97 31.05 o 8 3 0 1275.43 1238.09 26.04 o 9 3 0 390.49 363.61 15.53 o 10 3 0 1142.94 1042.26 27.05 o 11 3 0 542.74 497.34 20.03 o 12 3 0 57.12 72.12 9.02 o 13 3 0 516.63 590.50 24.04 o 14 3 0 112.42 91.65 11.52 o 15 3 0 143.29 140.24 15.03 o 0 4 0 43.77 77.13 6.01 o 1 4 0 639.93 678.14 14.52 o 2 4 0 3218.00 3505.91 35.06 o 3 4 0 1444.07 1701.87 24.04 o 4 4 0 633.04 621.05 16.53 o 5 4 0 65.02 42.57 5.51 o 6 4 0 706.17 649.59 18.03 o 7 4 0 12.97 18.53 5.01 o 8 4 0 453.92 490.33 17.53 o 9 4 0 33.83 33.56 6.51 o 10 4 0 205.14 208.35 13.52 o 11 4 0 266.69 266.95 15.53 o 12 4 0 74.99 62.61 10.02 o 13 4 0 4.95 2.00 5.51 o 14 4 0 70.35 56.09 11.02 o 15 4 0 31.66 35.06 9.52 o 1 5 0 1674.13 1593.69 24.54 o 2 5 0 3142.76 3332.62 37.56 o 3 5 0 123.12 120.20 7.51 o 4 5 0 920.17 971.64 21.04 o 5 5 0 1266.73 1337.75 29.55 o 6 5 0 19.38 9.02 5.01 o 7 5 0 1206.24 1149.94 26.54 o 8 5 0 278.86 310.52 15.03 o 9 5 0 181.64 198.84 13.52 o 10 5 0 628.16 557.94 21.54 o 11 5 0 8.39 24.04 7.01 o 12 5 0 119.02 136.23 12.02 o 13 5 0 846.03 938.58 32.55 o 14 5 0 12.61 9.02 7.01 o 0 6 0 1907.15 1786.01 28.55 o 1 6 0 723.35 746.26 19.03 o 2 6 0 2571.36 2560.82 35.06 o 3 6 0 197.23 198.84 10.52 o 4 6 0 2725.06 2819.75 38.56 o 5 6 0 735.31 726.72 20.03 o 6 6 0 3755.52 3787.38 55.59 o 7 6 0 17.38 25.04 6.51 o 8 6 0 239.83 289.99 15.53 o 9 6 0 184.19 158.27 12.52 o 10 6 0 769.98 704.19 25.54 o 11 6 0 207.55 202.84 15.03 o 12 6 0 646.88 677.14 27.55 o 13 6 0 34.27 30.05 9.02 o 1 7 0 3095.52 3113.75 41.57 o 2 7 0 410.57 385.65 15.53 o 3 7 0 5904.30 5929.49 64.11 o 4 7 0 4.28 9.52 4.51 o 5 7 0 1344.45 1393.85 30.55 o 6 7 0 390.66 409.19 17.03 o 7 7 0 220.16 208.85 14.52 o 8 7 0 115.48 114.69 11.52 o 9 7 0 3147.39 3084.20 57.60 o 10 7 0 25.66 38.06 7.51 o 11 7 0 1072.40 1042.76 34.06 o 12 7 0 77.95 60.60 10.02 o 13 7 0 278.51 375.63 23.54 o 0 8 0 1215.50 1139.92 27.05 o 1 8 0 585.74 556.94 19.53 o 2 8 0 4390.51 4224.12 57.10 o 3 8 0 102.66 120.20 10.02 o 4 8 0 725.46 756.27 23.54 o 5 8 0 15.68 10.02 6.01 o 6 8 0 1582.68 1530.08 35.06 o 7 8 0 206.71 189.82 13.52 o 8 8 0 2322.25 2520.75 57.10 o 9 8 0 1.72 1.00 6.01 o 10 8 0 1198.72 1203.53 36.56 o 11 8 0 89.43 87.65 12.52 o 1 9 0 2298.89 2242.28 42.07 o 2 9 0 133.84 136.73 11.52 o 3 9 0 1297.96 1212.54 31.55 o 4 9 0 34.75 47.08 8.01 o 5 9 0 1433.01 1409.88 35.56 o 6 9 0 8.07 2.00 6.51 o 7 9 0 3352.04 3193.88 55.59 o 8 9 0 103.17 105.68 12.52 o 9 9 0 510.42 562.95 27.55 o 10 9 0 1.64 2.50 8.51 o 0 10 0 12.80 7.01 6.01 o 1 10 0 306.67 316.53 17.53 o 2 10 0 1039.98 1000.19 30.05 o 3 10 0 1.74 19.03 6.51 o 4 10 0 417.38 420.71 21.04 o 5 10 0 1366.33 1332.75 37.06 o 6 10 0 974.22 970.64 32.55 o 7 10 0 362.79 377.64 22.54 o 8 10 0 185.54 189.32 17.03 o 1 11 0 14.05 25.04 8.01 o 2 11 0 86.03 83.64 11.02 o 3 11 0 785.37 738.24 29.55 o 4 11 0 104.75 81.64 12.02 o 5 11 0 1008.73 946.09 35.06 o 6 11 0 150.98 127.72 15.53 o 0 12 0 185.60 186.31 16.03 o 1 12 0 128.38 117.20 14.02 o -15 0 1 3433.44 3489.88 62.61 o -13 0 1 2389.78 2352.97 46.08 o -11 0 1 275.69 267.95 14.02 o -9 0 1 387.83 409.69 15.03 o -7 0 1 599.90 448.76 13.52 o -5 0 1 6925.79 7031.35 48.08 o -3 0 1 18202.82 16515.33 73.12 o 3 0 1 45.97 51.59 4.01 o 5 0 1 10643.97 10430.58 61.60 o 7 0 1 5825.85 5723.65 50.59 o 9 0 1 3832.27 3782.37 46.08 o 11 0 1 3092.19 3069.17 46.58 o 13 0 1 2029.00 1962.81 42.07 o 15 0 1 25.36 16.03 7.51 o -16 1 1 1633.21 1649.41 38.06 o -15 1 1 619.06 617.97 18.94 o -14 1 1 687.44 671.09 24.04 o -13 1 1 58.33 45.02 5.63 o -12 1 1 1844.44 1718.73 26.21 o -11 1 1 142.93 137.28 26.54 o -10 1 1 1010.96 921.20 26.04 o -9 1 1 6851.48 6898.03 143.24 o -8 1 1 4346.45 4493.39 34.35 o -7 1 1 1491.35 1636.68 38.56 o -6 1 1 30.08 20.76 2.99 o -5 1 1 975.73 1073.60 12.40 o -4 1 1 3343.27 3224.92 29.80 o -3 1 1 3214.26 3434.29 28.55 o -2 1 1 20.08 44.07 4.01 o 1 1 1 4689.03 4590.74 27.05 o 2 1 1 211.17 231.39 6.51 o 3 1 1 1000.36 984.66 13.52 o 4 1 1 1670.03 1583.94 14.15 o 5 1 1 62.13 87.42 4.25 o 6 1 1 3593.84 3513.58 25.50 o 7 1 1 4.73 7.09 2.28 o 8 1 1 4461.57 4294.14 35.06 o 9 1 1 30.52 36.95 4.06 o 10 1 1 1369.34 1391.68 45.08 o 11 1 1 1794.67 1729.04 25.74 o 12 1 1 190.98 189.81 9.21 o 13 1 1 80.59 98.44 7.76 o 14 1 1 379.67 374.43 14.52 o 15 1 1 1.32 6.97 6.51 o -16 2 1 21.55 24.54 8.51 o -15 2 1 23.11 27.55 8.51 o -14 2 1 256.93 250.42 16.53 o -13 2 1 301.67 346.58 18.53 o -12 2 1 224.95 229.39 14.02 o -11 2 1 8353.74 8409.67 85.14 o -10 2 1 1755.76 1692.35 33.56 o -9 2 1 22.05 25.54 5.51 o -8 2 1 1594.11 1707.38 29.55 o -7 2 1 7.75 18.03 4.01 o -5 2 1 7637.57 7464.58 54.09 o -4 2 1 1196.37 1248.60 19.53 o -3 2 1 9957.76 9286.15 57.10 o -2 2 1 77.69 118.70 5.51 o -1 2 1 988.01 1150.94 13.52 o 0 2 1 43.98 44.84 8.76 o 1 2 1 3246.17 3230.95 30.05 o 2 2 1 50.39 61.10 4.51 o 3 2 1 18462.21 17654.25 83.14 o 4 2 1 143.95 127.72 7.01 o 5 2 1 3567.58 3862.51 36.56 o 6 2 1 2027.08 2014.90 28.05 o 7 2 1 263.14 237.90 10.52 o 8 2 1 1219.02 1141.42 23.54 o 9 2 1 1907.94 1899.20 33.06 o 10 2 1 36.90 35.06 7.01 o 11 2 1 573.61 536.40 20.53 o 12 2 1 1389.33 1454.95 35.06 o 13 2 1 192.18 220.87 15.03 o 14 2 1 661.79 699.18 27.05 o 15 2 1 812.09 830.90 31.05 o -15 3 1 178.33 179.30 16.03 o -14 3 1 645.16 620.55 27.05 o -13 3 1 2754.24 3051.14 58.10 o -12 3 1 93.27 98.17 11.02 o -11 3 1 334.23 315.53 16.53 o -10 3 1 68.47 59.60 9.02 o -9 3 1 719.77 745.26 21.54 o -8 3 1 6130.50 6235.51 61.10 o -7 3 1 6403.63 6387.26 58.60 o -6 3 1 431.86 400.68 14.02 o -5 3 1 8641.08 8797.33 66.11 o -4 3 1 17.86 15.03 5.51 o -3 3 1 3351.11 3814.93 35.56 o -2 3 1 4787.32 5040.49 38.06 o -1 3 1 1236.47 1331.24 18.03 o 0 3 1 2382.76 2523.20 18.02 o 1 3 1 6810.72 7083.94 49.58 o 2 3 1 55.14 43.07 5.51 o 3 3 1 7899.34 8244.39 55.59 o 4 3 1 2340.52 2354.47 28.55 o 5 3 1 211.08 158.27 8.51 o 6 3 1 939.29 856.94 19.03 o 7 3 1 1906.47 1907.71 31.05 o 8 3 1 133.64 137.73 10.02 o 9 3 1 1707.22 1834.09 35.06 o 10 3 1 74.42 64.61 8.01 o 11 3 1 120.21 118.20 11.02 o 12 3 1 1005.17 968.63 29.05 o 13 3 1 1124.78 1060.79 32.55 o 14 3 1 95.29 101.67 12.52 o 15 3 1 661.52 674.64 29.55 o -15 4 1 216.53 245.91 18.03 o -14 4 1 22.86 19.53 9.02 o -13 4 1 49.07 65.61 10.02 o -12 4 1 107.56 124.71 12.52 o -11 4 1 31.29 52.59 9.02 o -10 4 1 4487.23 4463.02 62.61 o -9 4 1 539.00 554.43 20.03 o -8 4 1 2197.70 2176.67 37.56 o -7 4 1 761.30 800.35 21.54 o -6 4 1 259.70 202.84 12.02 o -5 4 1 671.37 707.69 20.53 o -4 4 1 2482.57 2459.65 34.56 o -3 4 1 3040.32 3221.43 35.06 o -2 4 1 1967.67 1824.07 23.54 o -1 4 1 84.71 114.19 6.51 o 0 4 1 46.42 68.62 6.01 o 1 4 1 1998.36 2269.83 30.05 o 2 4 1 724.33 726.72 17.03 o 3 4 1 142.45 156.26 10.52 o 4 4 1 12271.31 12247.14 80.64 o 5 4 1 78.56 77.63 7.01 o 6 4 1 1581.35 1522.57 27.55 o 7 4 1 130.50 130.22 9.02 o 8 4 1 1043.95 976.15 24.04 o 9 4 1 398.69 347.08 16.53 o 10 4 1 1365.37 1308.20 31.05 o 11 4 1 47.53 62.10 8.51 o 12 4 1 536.78 547.42 23.04 o 13 4 1 1.00 2.00 6.01 o 14 4 1 385.87 440.74 22.54 o -14 5 1 34.67 46.08 10.52 o -13 5 1 250.04 259.94 18.03 o -12 5 1 51.19 43.57 9.02 o -11 5 1 691.40 719.21 26.54 o -10 5 1 457.05 442.25 19.53 o -9 5 1 1170.65 1297.69 31.55 o -8 5 1 172.90 145.24 12.02 o -7 5 1 1949.61 1953.29 37.06 o -6 5 1 123.67 116.20 10.52 o -5 5 1 6222.24 6458.89 64.11 o -4 5 1 1980.36 2007.88 30.55 o -3 5 1 619.11 584.48 16.03 o -2 5 1 218.25 197.83 9.52 o -1 5 1 35.23 67.61 6.01 o 0 5 1 712.12 688.99 11.67 o 1 5 1 1714.37 1646.78 26.54 o 2 5 1 1087.39 1191.51 23.54 o 3 5 1 5317.84 5468.22 56.09 o 4 5 1 429.61 397.67 17.03 o 5 5 1 3086.07 2911.41 39.57 o 6 5 1 160.42 137.23 10.02 o 7 5 1 976.66 972.64 25.04 o 8 5 1 134.75 125.71 10.02 o 9 5 1 1037.04 937.58 26.04 o 10 5 1 22.84 15.03 6.01 o 11 5 1 1519.38 1476.99 38.56 o 12 5 1 681.49 667.63 26.54 o 13 5 1 262.18 251.92 17.53 o 14 5 1 2.52 -1.00 5.51 o -14 6 1 106.38 82.64 13.02 o -13 6 1 585.03 599.01 28.05 o -12 6 1 1364.45 1444.43 40.57 o -11 6 1 282.72 279.47 17.53 o -10 6 1 22.72 21.04 8.51 o -9 6 1 1967.73 1921.24 42.07 o -8 6 1 1764.86 1893.69 42.57 o -7 6 1 6.79 8.51 7.01 o -6 6 1 1238.36 1227.07 31.05 o -5 6 1 185.13 195.83 11.52 o -4 6 1 124.30 101.67 8.51 o -3 6 1 503.01 512.86 16.03 o -2 6 1 2745.00 2734.11 35.56 o -1 6 1 1932.37 1887.68 31.05 o 0 6 1 7052.15 7179.93 68.11 o 1 6 1 1717.08 1678.83 29.05 o 2 6 1 1530.91 1527.07 28.55 o 3 6 1 3477.56 3635.63 49.08 o 4 6 1 377.94 398.67 17.53 o 5 6 1 2367.67 2507.23 46.08 o 6 6 1 2422.65 2285.85 38.56 o 7 6 1 152.94 141.74 11.52 o 8 6 1 575.32 531.90 20.03 o 9 6 1 5.85 13.02 6.01 o 10 6 1 152.26 131.22 11.52 o 11 6 1 427.94 421.71 21.04 o 12 6 1 411.09 388.15 21.04 o 13 6 1 1310.92 1377.32 40.07 o -13 7 1 262.31 296.50 20.53 o -12 7 1 970.74 1047.26 36.56 o -11 7 1 26.19 18.03 7.51 o -10 7 1 1396.93 1458.96 40.07 o -9 7 1 79.94 73.62 11.52 o -8 7 1 6.04 16.53 7.51 o -7 7 1 684.61 730.23 26.54 o -6 7 1 720.99 710.20 23.04 o -5 7 1 13.22 14.52 5.51 o -4 7 1 1528.40 1526.07 30.05 o -3 7 1 194.84 216.87 11.52 o -2 7 1 983.04 955.61 23.04 o -1 7 1 3057.00 2960.49 42.07 o 0 7 1 1562.49 1546.97 20.70 o 1 7 1 868.75 813.37 22.54 o 2 7 1 5938.91 5716.13 63.61 o 3 7 1 63.06 47.08 7.51 o 4 7 1 294.21 321.04 16.53 o 5 7 1 328.23 303.51 17.03 o 6 7 1 13.34 17.53 8.01 o 7 7 1 364.32 341.58 17.03 o 8 7 1 1233.06 1259.12 35.56 o 9 7 1 343.49 285.48 18.03 o 10 7 1 1853.43 1773.49 41.07 o 11 7 1 43.63 27.05 8.01 o 12 7 1 68.99 88.65 12.02 o -12 8 1 119.60 87.65 15.03 o -11 8 1 398.64 379.14 23.04 o -10 8 1 196.20 215.36 19.03 o -9 8 1 1144.33 1228.07 40.57 o -8 8 1 12.77 37.06 9.52 o -7 8 1 1336.75 1346.77 35.06 o -6 8 1 57.75 59.60 8.51 o -5 8 1 576.70 584.48 21.04 o -4 8 1 1563.15 1546.11 32.55 o -3 8 1 465.80 484.82 19.03 o -2 8 1 2044.12 1848.62 34.56 o -1 8 1 3286.19 3066.17 44.58 o 0 8 1 16.04 18.15 3.85 o 1 8 1 1836.14 1743.44 35.06 o 2 8 1 3.72 10.02 5.51 o 3 8 1 744.72 713.70 23.54 o 4 8 1 1300.80 1233.58 32.05 o 5 8 1 363.83 424.21 20.03 o 6 8 1 4.34 4.51 7.01 o 7 8 1 778.71 850.43 33.56 o 8 8 1 26.74 21.04 7.01 o 9 8 1 889.51 958.62 32.05 o 10 8 1 520.21 514.87 25.04 o 11 8 1 542.93 530.89 25.04 o -10 9 1 445.34 514.37 29.05 o -9 9 1 469.78 492.33 28.55 o -8 9 1 2187.06 2233.26 50.59 o -7 9 1 251.22 260.94 17.53 o -6 9 1 1645.82 1634.75 37.56 o -5 9 1 723.53 707.19 25.04 o -4 9 1 54.57 79.13 10.02 o -3 9 1 99.79 111.69 10.52 o -2 9 1 4873.52 4570.20 60.10 o -1 9 1 98.12 90.15 9.52 o 0 9 1 653.53 646.33 16.09 o 1 9 1 215.97 194.33 13.02 o 2 9 1 832.83 786.83 26.04 o 3 9 1 0.27 6.51 6.01 o 4 9 1 968.88 918.55 29.55 o 5 9 1 324.87 323.55 19.53 o 6 9 1 1822.38 1970.32 46.58 o 7 9 1 2.99 7.51 9.02 o 8 9 1 228.31 269.95 23.04 o 9 9 1 0.51 7.51 8.51 o 10 9 1 282.57 306.52 20.03 o -9 10 1 668.57 607.52 29.55 o -8 10 1 73.70 75.13 11.52 o -7 10 1 581.80 578.98 26.04 o -6 10 1 214.37 183.81 15.53 o -5 10 1 1181.86 1104.86 33.56 o -4 10 1 3.25 1.00 6.51 o -3 10 1 1379.80 1297.19 34.56 o -2 10 1 291.71 339.07 18.03 o -1 10 1 152.21 142.74 12.02 o 0 10 1 54.01 75.23 8.12 o 1 10 1 112.61 118.20 12.02 o 2 10 1 323.07 313.03 19.03 o 3 10 1 1075.05 1010.70 32.05 o 4 10 1 655.49 677.14 27.55 o 5 10 1 4.84 -5.51 5.51 o 6 10 1 1.26 23.54 9.52 o 7 10 1 179.48 176.30 16.53 o 8 10 1 34.51 72.12 13.52 o -6 11 1 1016.90 958.62 34.56 o -5 11 1 75.76 88.15 11.52 o -4 11 1 343.73 335.06 19.53 o -3 11 1 193.45 204.85 16.53 o -2 11 1 18.71 18.03 7.01 o -1 11 1 488.97 501.34 24.04 o 0 11 1 144.90 162.16 10.44 o 1 11 1 675.01 729.23 28.55 o 2 11 1 862.27 885.99 31.55 o 3 11 1 8.02 -2.50 6.51 o 4 11 1 98.33 83.64 11.52 o 5 11 1 393.92 426.22 24.54 o 6 11 1 154.88 120.70 15.53 o 0 12 1 655.10 613.87 19.99 o -16 0 2 1420.91 1417.39 42.57 o 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