#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016971.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_2016971_Fobs loop_ _publ_author_name 'Lutz, Martin' 'Spek, Anthony L.' _publ_section_title ; Directed anisotropy in bis(acetato-\k^2^O,O')diaquazinc(II) at 110 and 250K ; _journal_coeditor_code GZ3157 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m69 _journal_page_last m74 _journal_volume 65 _journal_year 2009 _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 97.942 _cell_angle_gamma 90.000 _cell_length_a 13.8556 _cell_length_b 5.3810 _cell_length_c 10.9249 _exptl_crystal_F_000 448.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file gz3157Iasup2.hkl _[local]_cod_data_source_block Ia #BEGIN Tags that were not found in dictionaries: _shelx_title ' m083c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 169.97 _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 2 0 0 28333.75 25756.11 164.90 o 4 0 0 1056.13 1164.19 14.34 o 6 0 0 26.39 24.50 1.54 o 8 0 0 3393.09 3393.32 24.98 o 10 0 0 8599.22 8521.81 85.74 o 12 0 0 4312.09 4486.18 48.27 o 14 0 0 589.09 618.45 13.08 o 16 0 0 915.25 900.42 17.23 o 1 1 0 2436.45 2318.49 9.42 o 3 1 0 21865.11 21536.77 129.86 o 5 1 0 4100.12 4420.55 19.09 o 7 1 0 644.03 547.89 3.91 o 9 1 0 794.84 749.54 7.62 o 11 1 0 1347.66 1330.69 11.78 o 13 1 0 2813.29 2776.50 23.72 o 15 1 0 1149.82 1166.88 13.82 o 17 1 0 5.47 7.95 4.26 o 0 2 0 172.72 219.04 2.70 o 2 2 0 680.13 749.93 4.02 o 4 2 0 110.03 163.29 1.62 o 6 2 0 936.82 888.18 5.44 o 8 2 0 621.17 749.27 7.94 o 10 2 0 362.33 294.98 5.29 o 12 2 0 1.00 -0.32 2.89 o 14 2 0 271.51 251.98 6.80 o 16 2 0 2.59 7.26 4.34 o 1 3 0 7819.45 7897.18 35.20 o 3 3 0 2504.82 2493.69 12.10 o 5 3 0 655.12 654.19 4.44 o 7 3 0 127.06 142.49 2.35 o 9 3 0 452.95 457.90 5.42 o 11 3 0 1611.31 1555.12 14.14 o 13 3 0 1116.33 1148.63 13.62 o 15 3 0 391.52 388.49 8.77 o 0 4 0 10101.23 10160.08 77.63 o 2 4 0 4923.07 5045.83 27.20 o 4 4 0 1092.62 1014.40 6.17 o 6 4 0 1435.32 1461.97 9.58 o 8 4 0 3800.42 3841.10 26.61 o 10 4 0 3490.96 3599.98 26.12 o 12 4 0 1324.26 1330.22 13.53 o 14 4 0 253.35 271.73 7.12 o 1 5 0 482.79 457.43 5.69 o 3 5 0 2923.78 2912.48 21.10 o 5 5 0 2874.48 2900.46 21.37 o 7 5 0 1266.55 1258.28 12.17 o 9 5 0 764.75 785.59 10.50 o 11 5 0 668.64 653.35 11.38 o 0 6 0 1241.13 1226.75 17.85 o 2 6 0 102.44 105.17 4.14 o 4 6 0 77.81 73.97 4.30 o 6 6 0 30.18 42.79 6.33 o 8 6 0 155.99 153.28 6.52 o -17 1 1 366.40 358.17 9.88 o -15 1 1 445.50 440.98 8.47 o -13 1 1 537.34 565.05 7.41 o -11 1 1 1401.40 1371.02 12.13 o -9 1 1 5644.13 5665.63 37.15 o -7 1 1 5422.36 5515.43 24.08 o -5 1 1 13.10 36.88 0.99 o -3 1 1 59.27 77.73 0.91 o -1 1 1 5345.04 5574.85 19.96 o 1 1 1 14826.03 15109.03 82.32 o 3 1 1 20513.71 20655.72 86.31 o 5 1 1 6261.68 6262.69 27.47 o 7 1 1 1185.77 1049.79 6.83 o 9 1 1 804.13 887.80 9.08 o 11 1 1 388.97 363.90 6.59 o 13 1 1 207.53 191.54 5.53 o 15 1 1 748.03 753.61 11.05 o 17 1 1 784.71 782.12 12.18 o -16 2 1 685.93 731.10 11.44 o -14 2 1 1149.45 1110.19 13.37 o -12 2 1 2458.32 2448.48 23.10 o -10 2 1 2519.68 2619.52 19.90 o -8 2 1 2544.71 2343.12 16.09 o -6 2 1 11647.23 11941.44 49.36 o -4 2 1 16737.71 16831.63 66.52 o -2 2 1 562.64 482.74 2.89 o 0 2 1 674.49 587.78 3.11 o 2 2 1 11116.93 11832.42 50.00 o 4 2 1 25462.94 25044.57 101.24 o 6 2 1 17091.38 17385.62 76.72 o 8 2 1 1090.86 1111.53 9.37 o 10 2 1 21.78 19.58 2.64 o 12 2 1 1697.82 1749.36 19.22 o 14 2 1 2927.40 2913.00 25.50 o 16 2 1 1063.18 1067.89 14.07 o -15 3 1 236.55 225.61 7.09 o -13 3 1 56.58 57.95 4.13 o -11 3 1 163.57 159.78 4.60 o -9 3 1 4493.31 4548.73 27.22 o -7 3 1 8246.05 8316.13 42.95 o -5 3 1 1469.37 1428.61 7.88 o -3 3 1 1811.14 1830.63 8.02 o -1 3 1 5996.59 6209.31 30.33 o 1 3 1 3613.09 3589.14 16.84 o 3 3 1 2644.30 2406.00 11.41 o 5 3 1 836.15 903.43 6.97 o 7 3 1 1879.29 1830.21 10.97 o 9 3 1 5455.38 5451.43 33.83 o 11 3 1 1803.61 1822.77 15.81 o 13 3 1 59.47 67.15 4.57 o 15 3 1 284.52 271.05 7.86 o -14 4 1 8.58 11.50 4.26 o -12 4 1 3.19 5.08 3.28 o -10 4 1 16.21 21.54 2.97 o -8 4 1 151.17 148.52 3.73 o -6 4 1 1051.09 1039.18 6.92 o -4 4 1 2869.58 2952.08 14.27 o -2 4 1 1.18 1.24 1.26 o 0 4 1 375.40 391.76 4.31 o 2 4 1 98.05 92.55 2.19 o 4 4 1 60.74 56.63 1.48 o 6 4 1 866.56 836.55 6.01 o 8 4 1 41.62 47.86 2.82 o 10 4 1 29.38 32.00 3.18 o 12 4 1 290.00 264.81 6.39 o 14 4 1 104.12 100.44 6.39 o -11 5 1 206.27 200.27 6.98 o -9 5 1 420.78 423.94 11.07 o -7 5 1 1096.37 1082.78 10.95 o -5 5 1 2517.03 2490.80 18.90 o -3 5 1 570.57 580.30 6.58 o -1 5 1 49.87 46.90 2.46 o 1 5 1 646.61 660.16 6.90 o 3 5 1 999.69 964.02 8.69 o 5 5 1 1330.21 1360.00 12.35 o 7 5 1 980.80 997.88 11.41 o 9 5 1 93.37 102.11 5.61 o 11 5 1 226.31 216.20 7.62 o -8 6 1 1551.83 1575.97 18.06 o -6 6 1 2545.85 2599.42 22.45 o -4 6 1 2600.26 2586.58 21.91 o -2 6 1 1720.43 1729.32 16.10 o 0 6 1 429.41 413.10 7.14 o 2 6 1 651.14 696.48 9.41 o 4 6 1 2301.75 2334.20 20.44 o 6 6 1 2113.99 2133.07 19.66 o 8 6 1 1210.90 1198.23 24.23 o -18 0 2 141.78 131.45 12.56 o -16 0 2 1131.46 1195.16 20.12 o -14 0 2 1438.49 1453.62 21.37 o -12 0 2 2111.56 1997.56 25.76 o -10 0 2 7999.59 8458.31 70.69 o -8 0 2 7958.50 7933.74 58.50 o -6 0 2 1502.52 1441.26 11.18 o -4 0 2 6050.03 5678.14 43.35 o -2 0 2 7418.35 7288.52 41.97 o 0 0 2 20679.23 20578.63 178.87 o 2 0 2 28889.30 27594.83 219.29 o 4 0 2 890.49 804.99 6.33 o 6 0 2 3441.05 3513.49 25.38 o 8 0 2 14732.52 14618.30 118.38 o 10 0 2 5964.54 6067.72 62.07 o 12 0 2 940.77 931.22 16.00 o 14 0 2 119.45 124.66 7.22 o 16 0 2 123.16 129.39 8.19 o -17 1 2 140.23 131.93 6.04 o -15 1 2 457.74 446.72 8.42 o -13 1 2 2843.04 2953.02 22.50 o -11 1 2 1853.82 1750.02 14.73 o -9 1 2 94.87 96.60 2.52 o -7 1 2 2013.02 2136.86 10.43 o -5 1 2 9231.04 9179.15 37.95 o -3 1 2 11741.14 11395.79 42.91 o -1 1 2 11789.42 11473.20 41.57 o 1 1 2 104.31 129.00 1.08 o 3 1 2 1707.35 1864.45 9.77 o 5 1 2 14046.89 14299.59 60.73 o 7 1 2 3884.77 4022.44 29.34 o 9 1 2 1017.19 945.62 9.52 o 11 1 2 1124.83 1059.08 12.04 o 13 1 2 567.24 567.13 9.01 o 15 1 2 740.85 728.75 14.67 o 17 1 2 290.73 290.82 8.29 o -16 2 2 106.91 98.80 5.50 o -14 2 2 2.06 0.57 3.45 o -12 2 2 126.61 106.02 3.62 o -10 2 2 4.40 5.25 1.75 o -8 2 2 3.88 1.44 1.21 o -6 2 2 101.02 92.38 1.41 o -4 2 2 550.50 576.95 3.32 o -2 2 2 1527.69 1711.44 7.04 o 0 2 2 1304.48 1393.74 6.11 o 2 2 2 287.15 304.26 2.12 o 4 2 2 2355.80 2419.69 11.08 o 6 2 2 675.45 778.95 5.84 o 8 2 2 379.20 324.14 4.70 o 10 2 2 212.65 236.75 5.70 o 12 2 2 126.65 116.87 4.94 o 14 2 2 19.77 21.08 4.03 o 16 2 2 14.69 5.46 4.69 o -15 3 2 262.75 251.17 7.72 o -13 3 2 741.18 737.46 9.86 o -11 3 2 1325.21 1362.45 12.09 o -9 3 2 1370.62 1283.73 10.69 o -7 3 2 607.88 661.99 5.19 o -5 3 2 1268.44 1308.71 8.24 o -3 3 2 3536.61 3544.61 16.20 o -1 3 2 2840.13 2609.48 11.69 o 1 3 2 1487.53 1611.13 7.27 o 3 3 2 1372.13 1355.03 7.35 o 5 3 2 1850.23 1943.96 11.37 o 7 3 2 3276.74 3232.56 18.07 o 9 3 2 1268.52 1290.53 10.54 o 11 3 2 253.19 254.25 5.64 o 13 3 2 205.58 197.05 6.19 o 15 3 2 177.91 161.48 6.97 o -14 4 2 1081.79 1064.16 12.83 o -12 4 2 760.27 764.68 9.82 o -10 4 2 858.30 904.91 9.82 o -8 4 2 1424.72 1416.66 11.67 o -6 4 2 2789.74 2797.46 14.64 o -4 4 2 5255.16 5210.26 24.91 o -2 4 2 7263.74 7415.81 43.07 o 0 4 2 7672.13 7523.39 41.35 o 2 4 2 3276.55 3323.53 19.84 o 4 4 2 573.62 620.43 4.95 o 6 4 2 845.48 796.39 7.12 o 8 4 2 3197.93 3259.70 22.31 o 10 4 2 3840.87 3844.42 28.15 o 12 4 2 1420.30 1437.11 16.78 o 14 4 2 263.19 238.01 8.15 o -11 5 2 533.53 511.09 11.13 o -9 5 2 32.60 40.67 3.90 o -7 5 2 417.49 429.51 7.05 o -5 5 2 2780.89 2761.52 21.78 o -3 5 2 5884.58 5896.70 36.13 o -1 5 2 3952.05 3919.05 25.11 o 1 5 2 381.43 407.59 5.28 o 3 5 2 346.31 308.84 6.35 o 5 5 2 1673.51 1717.47 14.54 o 7 5 2 1369.77 1370.18 15.42 o 9 5 2 772.81 776.68 11.77 o 11 5 2 832.01 870.60 15.62 o -8 6 2 149.37 156.56 6.28 o -6 6 2 2.04 -1.03 3.55 o -4 6 2 5.70 8.82 3.31 o -2 6 2 26.56 30.54 3.50 o 0 6 2 363.93 356.20 8.04 o 2 6 2 446.01 458.67 7.74 o 4 6 2 26.94 24.33 3.75 o 6 6 2 3.92 2.97 3.69 o 8 6 2 375.63 357.00 8.05 o -17 1 3 203.12 187.71 8.32 o -15 1 3 46.86 43.04 4.05 o -13 1 3 209.81 202.79 4.92 o -11 1 3 1784.47 1813.79 18.57 o -9 1 3 5619.65 5403.63 27.76 o -7 1 3 9181.62 9293.31 38.98 o -5 1 3 3404.54 3448.23 14.88 o -3 1 3 390.11 383.02 2.52 o -1 1 3 953.99 892.53 4.45 o 1 1 3 7830.67 7505.58 32.51 o 3 1 3 6728.90 6522.50 25.66 o 5 1 3 4156.02 4496.44 19.72 o 7 1 3 2341.15 2305.06 14.04 o 9 1 3 1635.23 1615.04 14.34 o 11 1 3 1589.91 1607.53 15.98 o 13 1 3 460.37 451.05 8.30 o 15 1 3 64.82 68.86 5.85 o -16 2 3 265.16 264.54 9.59 o -14 2 3 716.69 758.05 10.91 o -12 2 3 1543.27 1550.82 12.94 o -10 2 3 4938.74 4954.66 30.99 o -8 2 3 7669.18 7686.49 42.51 o -6 2 3 4212.17 4062.76 20.16 o -4 2 3 6082.60 6033.26 22.89 o -2 2 3 5212.39 5329.33 20.57 o 0 2 3 2005.12 1907.79 8.29 o 2 2 3 11219.38 10737.02 44.41 o 4 2 3 13834.02 14179.34 58.28 o 6 2 3 6071.13 6293.27 32.16 o 8 2 3 2435.17 2537.97 18.49 o 10 2 3 852.28 840.10 8.20 o 12 2 3 906.42 911.49 11.04 o 14 2 3 2164.64 2203.73 19.98 o 16 2 3 872.71 878.39 16.74 o -15 3 3 289.99 286.00 8.42 o -13 3 3 647.02 630.56 8.39 o -11 3 3 1944.73 1973.41 16.57 o -9 3 3 1709.94 1672.76 13.81 o -7 3 3 1939.00 1963.43 11.04 o -5 3 3 934.94 956.47 5.74 o -3 3 3 342.53 304.29 2.38 o -1 3 3 9653.02 9219.60 36.71 o 1 3 3 14521.99 15434.85 66.79 o 3 3 3 3559.79 3668.81 18.13 o 5 3 3 758.02 649.70 5.15 o 7 3 3 223.44 235.38 3.66 o 9 3 3 662.56 677.10 7.82 o 11 3 3 2434.50 2434.42 20.24 o 13 3 3 953.50 961.34 13.12 o 15 3 3 163.05 169.63 7.28 o -14 4 3 343.20 321.28 11.46 o -12 4 3 8.96 12.26 3.40 o -10 4 3 12.04 15.68 3.04 o -8 4 3 2.96 2.57 1.78 o -6 4 3 24.70 21.65 1.53 o -4 4 3 582.95 554.15 4.23 o -2 4 3 583.15 643.54 5.31 o 0 4 3 7.65 9.75 0.83 o 2 4 3 384.36 338.51 3.73 o 4 4 3 391.50 426.32 4.26 o 6 4 3 18.74 20.60 2.15 o 8 4 3 3.66 6.46 2.37 o 10 4 3 13.47 14.03 3.24 o 12 4 3 23.53 18.45 4.03 o -11 5 3 119.41 119.95 5.88 o -9 5 3 530.57 501.22 8.93 o -7 5 3 570.22 589.54 9.09 o -5 5 3 552.51 526.92 8.28 o -3 5 3 875.07 846.23 8.17 o -1 5 3 335.37 330.19 6.18 o 1 5 3 1025.93 1061.94 11.07 o 3 5 3 2805.88 2786.69 22.39 o 5 5 3 695.65 688.17 9.09 o 7 5 3 55.40 66.96 6.78 o 9 5 3 81.61 98.20 5.94 o 11 5 3 147.41 133.60 7.10 o -8 6 3 778.62 748.79 10.91 o -6 6 3 450.68 440.46 9.37 o -4 6 3 560.74 589.02 8.73 o -2 6 3 2055.18 2034.07 18.21 o 0 6 3 4066.41 4040.64 30.89 o 2 6 3 2290.94 2283.38 20.03 o 4 6 3 1036.65 1093.39 12.66 o 6 6 3 768.44 754.68 10.61 o -16 0 4 742.17 744.08 16.00 o -14 0 4 1475.46 1618.93 32.28 o -12 0 4 714.07 703.83 13.76 o -10 0 4 764.24 731.11 10.26 o -8 0 4 7517.37 7695.35 56.38 o -6 0 4 14895.53 14629.66 86.29 o -4 0 4 16999.53 16888.07 106.93 o -2 0 4 21154.53 22301.74 137.73 o 0 0 4 1138.97 1129.31 7.24 o 2 0 4 82.68 87.20 1.55 o 4 0 4 5081.83 4825.52 29.43 o 6 0 4 7134.33 6462.31 47.11 o 8 0 4 8464.51 8916.64 60.66 o 10 0 4 6344.00 6447.26 50.47 o 12 0 4 800.78 825.56 17.99 o 14 0 4 264.81 257.22 8.58 o 16 0 4 325.57 319.53 23.15 o -17 1 4 827.48 796.44 12.32 o -15 1 4 917.06 928.56 12.51 o -13 1 4 389.18 370.27 6.55 o -11 1 4 696.96 735.28 7.62 o -9 1 4 781.75 737.35 5.79 o -7 1 4 3071.70 3041.23 15.15 o -5 1 4 15477.91 15799.29 61.48 o -3 1 4 7612.92 7972.64 31.13 o -1 1 4 532.42 393.41 2.57 o 1 1 4 1306.34 1277.49 7.07 o 3 1 4 1640.47 1457.09 6.24 o 5 1 4 5661.81 5980.56 24.15 o 7 1 4 7006.74 7037.23 35.73 o 9 1 4 1002.16 1016.47 8.27 o 11 1 4 360.35 353.79 6.02 o 13 1 4 645.84 617.68 8.62 o 15 1 4 293.44 287.09 7.20 o -16 2 4 11.37 14.53 4.64 o -14 2 4 94.88 78.89 4.78 o -12 2 4 234.69 219.23 4.63 o -10 2 4 127.27 142.98 3.25 o -8 2 4 57.09 49.42 1.95 o -6 2 4 588.34 603.34 4.16 o -4 2 4 1324.65 1459.13 6.66 o -2 2 4 227.55 304.13 2.07 o 0 2 4 1382.76 1434.65 7.52 o 2 2 4 1005.71 1003.44 4.94 o 4 2 4 444.29 450.98 3.23 o 6 2 4 135.06 123.80 2.68 o 8 2 4 40.97 46.23 2.81 o 10 2 4 16.17 10.29 2.62 o 12 2 4 33.79 24.10 4.36 o 14 2 4 5.68 10.00 4.49 o -15 3 4 236.93 229.32 6.01 o -13 3 4 160.28 157.88 4.93 o -11 3 4 163.38 196.47 4.64 o -9 3 4 807.94 807.28 7.72 o -7 3 4 2499.85 2390.25 14.67 o -5 3 4 3808.65 3650.74 17.96 o -3 3 4 3719.36 3794.50 17.04 o -1 3 4 2017.31 1984.04 9.52 o 1 3 4 154.77 127.36 1.69 o 3 3 4 256.97 300.78 3.17 o 5 3 4 1605.65 1636.93 10.03 o 7 3 4 2739.69 2705.04 16.40 o 9 3 4 2227.63 2182.90 16.74 o 11 3 4 381.17 373.75 10.58 o 13 3 4 39.08 67.18 5.83 o -14 4 4 1486.45 1518.43 17.58 o -12 4 4 1083.87 1078.84 12.18 o -10 4 4 716.48 707.07 7.59 o -8 4 4 1586.73 1639.95 12.17 o -6 4 4 3423.77 3431.76 21.16 o -4 4 4 4388.80 4277.22 21.60 o -2 4 4 3329.34 3153.45 16.03 o 0 4 4 2002.73 2179.97 10.86 o 2 4 4 3429.89 3330.96 16.62 o 4 4 4 4429.92 4422.52 25.52 o 6 4 4 3107.96 3135.22 22.91 o 8 4 4 1512.43 1556.00 14.30 o 10 4 4 955.66 966.44 11.82 o 12 4 4 575.45 562.50 11.92 o -11 5 4 875.79 896.82 14.67 o -9 5 4 655.86 642.35 10.04 o -7 5 4 698.60 693.41 9.91 o -5 5 4 1690.28 1675.25 16.52 o -3 5 4 1455.78 1500.57 13.85 o -1 5 4 1423.54 1392.78 12.11 o 1 5 4 1810.53 1758.01 15.59 o 3 5 4 1511.32 1554.56 14.64 o 5 5 4 2037.36 2016.40 19.54 o 7 5 4 1753.85 1826.91 18.91 o 9 5 4 290.65 287.06 7.59 o -8 6 4 181.86 185.92 8.64 o -6 6 4 8.84 9.87 3.89 o -4 6 4 4.68 3.29 3.68 o -2 6 4 313.37 307.65 6.46 o 0 6 4 115.84 136.40 4.89 o 2 6 4 40.10 44.37 4.00 o 4 6 4 59.03 68.01 4.44 o 6 6 4 2.20 8.15 3.96 o -17 1 5 215.20 207.15 6.39 o -15 1 5 541.17 550.33 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