#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:19:38 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180778 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010997.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_2010997_Fobs loop_ _publ_author_name 'Marcus, Sebastian T.' 'Gahan, Lawrence R.' 'Bernhardt, Paul V.' _publ_section_title ; The Ni^II^, Hg^II^ and Cu^II^ complexes of 12-membered-ring mixed-donor macrocycles ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 655 _journal_page_last 658 _journal_volume 56 _journal_year 2000 _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 96.600 _cell_angle_gamma 90.000 _cell_length_a 8.2450 _cell_length_b 11.9270 _cell_length_c 14.2720 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8417 _cod_data_source_file fg1589IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1198LG30 (C8 H17 Hg N3 O6) P2(1)/n Z=4' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.01 _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 42501.41 46138.23 243.00 o 4 0 0 14854.23 16321.42 160.51 o 6 0 0 24709.40 25568.73 262.13 o 8 0 0 9353.23 9607.21 148.78 o 1 1 0 35169.09 31894.57 194.43 o 2 1 0 16151.27 16672.65 146.63 o 3 1 0 1087.94 1213.02 32.87 o 4 1 0 23703.10 25513.24 240.77 o 5 1 0 5917.65 6380.79 86.65 o 6 1 0 936.11 1038.95 46.72 o 7 1 0 4760.91 4945.09 100.03 o 8 1 0 2688.75 2732.49 84.19 o 9 1 0 1192.72 1196.73 77.74 o 0 2 0 4002.26 3745.83 36.50 o 1 2 0 10740.26 9335.40 93.31 o 2 2 0 869.88 892.70 29.40 o 3 2 0 62672.38 62365.77 439.39 o 4 2 0 549.38 632.28 33.94 o 5 2 0 26418.40 27760.52 276.98 o 6 2 0 871.66 1058.60 55.11 o 7 2 0 390.97 436.73 44.33 o 8 2 0 143.93 152.67 79.34 o 9 2 0 4399.40 4743.45 135.78 o 1 3 0 4507.92 3780.23 42.26 o 2 3 0 7149.87 6338.13 67.92 o 3 3 0 82.09 138.44 22.62 o 4 3 0 17928.04 18373.95 180.12 o 5 3 0 4921.18 4773.32 87.48 o 6 3 0 545.84 632.73 48.53 o 7 3 0 9973.22 10431.85 164.47 o 8 3 0 861.54 879.29 66.23 o 9 3 0 764.89 650.06 79.18 o 0 4 0 33362.24 32075.14 230.67 o 1 4 0 3608.90 3386.22 44.71 o 2 4 0 25158.05 21365.92 201.06 o 3 4 0 5853.27 5504.68 78.30 o 4 4 0 2907.26 2891.00 63.80 o 5 4 0 2278.85 2265.42 64.66 o 6 4 0 13635.89 14238.05 169.87 o 7 4 0 30.21 70.77 73.69 o 8 4 0 5825.56 6308.87 142.29 o 9 4 0 623.91 746.35 77.35 o 1 5 0 1527.50 1487.92 34.16 o 2 5 0 15874.74 14035.98 141.24 o 3 5 0 52.50 102.32 22.07 o 4 5 0 22998.03 23494.58 235.45 o 5 5 0 715.79 788.27 44.34 o 6 5 0 1423.24 1446.21 63.34 o 7 5 0 1191.49 1349.75 68.62 o 8 5 0 3565.88 3634.35 120.39 o 9 5 0 7.39 25.72 92.47 o 0 6 0 18395.96 16824.92 162.81 o 1 6 0 1961.23 1762.74 40.56 o 2 6 0 7886.25 7078.15 83.71 o 3 6 0 24625.38 22087.38 215.79 o 4 6 0 376.19 328.93 34.66 o 5 6 0 5088.42 5369.10 106.47 o 6 6 0 5018.42 5137.22 111.37 o 7 6 0 679.10 701.88 58.75 o 8 6 0 1663.31 1689.80 88.16 o 1 7 0 28881.40 27513.75 264.71 o 2 7 0 198.26 175.12 26.81 o 3 7 0 1034.46 953.09 43.07 o 4 7 0 379.63 394.05 40.13 o 5 7 0 7488.31 8058.65 133.70 o 6 7 0 21.28 61.10 69.67 o 7 7 0 7495.54 8074.10 146.61 o 8 7 0 84.13 102.32 56.54 o 0 8 0 29385.95 27477.77 282.83 o 1 8 0 6382.06 5867.87 85.73 o 2 8 0 2221.42 2178.86 57.90 o 3 8 0 15775.63 13840.52 158.37 o 4 8 0 1738.31 1691.31 69.56 o 5 8 0 4549.74 4623.62 107.68 o 6 8 0 3738.33 3975.23 107.44 o 7 8 0 1.89 -42.50 79.70 o 8 8 0 1574.39 1792.96 85.96 o 1 9 0 32.51 87.91 45.23 o 2 9 0 12365.16 11777.45 144.96 o 3 9 0 490.59 427.27 42.33 o 4 9 0 14523.56 13894.15 181.95 o 5 9 0 119.79 197.90 40.67 o 6 9 0 1190.93 1165.00 68.43 o 7 9 0 251.95 82.81 97.22 o 0 10 0 14068.36 13242.96 155.16 o 1 10 0 876.86 848.33 47.99 o 2 10 0 4570.63 4181.94 96.72 o 3 10 0 2584.36 2265.02 81.27 o 4 10 0 1514.14 1498.71 72.28 o 5 10 0 2593.36 2416.28 94.59 o 6 10 0 5503.89 5946.40 147.36 o 1 11 0 12405.67 11503.83 161.71 o 2 11 0 768.59 710.31 54.92 o 3 11 0 326.65 290.95 45.79 o 4 11 0 215.33 255.37 49.07 o 5 11 0 3503.69 3421.07 122.39 o 6 11 0 104.30 90.83 90.10 o 0 12 0 1040.84 1076.62 60.58 o 1 12 0 2565.68 2342.35 84.73 o 2 12 0 345.38 321.05 48.52 o 3 12 0 7281.44 7015.41 158.47 o 4 12 0 232.99 282.55 60.38 o 5 12 0 2283.59 2560.45 110.45 o 1 13 0 1169.71 1145.99 81.39 o 2 13 0 4426.09 4385.47 128.29 o 3 13 0 231.93 143.19 100.69 o 0 14 0 3581.69 3749.73 128.60 o 1 14 0 3.25 -50.16 84.63 o -9 0 1 1550.92 1456.10 75.38 o -7 0 1 543.31 581.81 44.70 o -5 0 1 24739.14 25906.10 260.50 o -3 0 1 53896.36 59708.37 353.62 o -1 0 1 1679.35 2051.57 26.60 o 1 0 1 61221.75 67800.18 229.74 o 3 0 1 71773.59 78465.33 398.69 o 5 0 1 9734.40 10500.84 106.92 o 7 0 1 7258.03 7437.15 118.29 o 9 0 1 7309.66 7445.57 157.18 o -9 1 1 3384.52 3445.22 112.52 o -8 1 1 64.05 66.39 60.74 o -7 1 1 8471.65 8786.97 135.23 o -6 1 1 6662.32 6990.61 104.77 o -5 1 1 1307.05 1432.79 47.65 o -4 1 1 21895.92 23036.18 235.76 o -3 1 1 10889.02 10645.07 110.88 o -2 1 1 3428.76 3249.01 46.42 o -1 1 1 75091.21 67755.83 682.34 o 0 1 1 9622.57 10282.32 67.78 o 1 1 1 25149.51 26540.75 167.24 o 2 1 1 3980.85 4460.37 47.36 o 3 1 1 3859.61 4325.96 54.96 o 4 1 1 18722.88 20127.13 210.12 o 5 1 1 15318.75 15886.70 157.88 o 6 1 1 130.46 186.23 33.38 o 7 1 1 7766.34 8132.34 126.01 o 8 1 1 2943.10 3053.89 89.68 o 9 1 1 152.30 106.52 74.97 o -9 2 1 470.06 608.75 66.95 o -8 2 1 10139.74 10810.92 173.21 o -7 2 1 113.08 108.53 64.39 o -6 2 1 9413.30 9859.87 139.25 o -5 2 1 29.40 38.30 53.81 o -4 2 1 39.76 52.71 49.98 o -3 2 1 6623.32 6671.70 78.10 o -2 2 1 23912.42 20586.64 193.28 o -1 2 1 10954.27 10021.54 88.43 o 0 2 1 65408.66 63465.73 1840.96 o 1 2 1 20107.72 18926.78 179.26 o 2 2 1 829.72 803.48 30.31 o 3 2 1 3697.10 3749.53 58.42 o 4 2 1 20318.84 21375.57 213.80 o 5 2 1 91.52 133.70 25.72 o 6 2 1 18232.38 18952.81 194.39 o 7 2 1 1436.04 1355.82 64.98 o 8 2 1 1769.28 1658.59 78.86 o 9 2 1 98.83 122.57 87.37 o -9 3 1 1179.18 1480.84 90.51 o -8 3 1 389.24 353.90 60.20 o -7 3 1 5278.37 5648.65 121.63 o -6 3 1 6634.19 7015.71 120.68 o -5 3 1 28.99 22.07 52.71 o -4 3 1 38437.09 38603.43 342.93 o -3 3 1 3160.66 2890.02 54.53 o -2 3 1 8066.35 7150.25 72.79 o -1 3 1 33738.68 29999.77 204.83 o 0 3 1 5622.40 5582.58 64.00 o 1 3 1 23443.71 21231.92 201.60 o 2 3 1 48568.51 47774.92 357.82 o 3 3 1 871.11 927.15 35.60 o 4 3 1 14112.86 13781.79 138.00 o 5 3 1 8266.00 8510.28 115.56 o 6 3 1 11.16 32.65 56.72 o 7 3 1 2491.12 2710.38 86.93 o 8 3 1 4498.44 4811.44 123.01 o 9 3 1 15.53 69.31 51.62 o -9 4 1 2422.81 2592.98 116.12 o -8 4 1 763.59 841.29 67.69 o -7 4 1 23.08 67.85 75.14 o -6 4 1 1971.84 2035.43 73.40 o -5 4 1 21088.18 22106.29 222.51 o -4 4 1 377.74 428.55 32.29 o -3 4 1 30974.76 27294.43 254.89 o -2 4 1 7715.91 6943.32 68.97 o -1 4 1 1342.03 1469.61 30.69 o 0 4 1 10787.19 10304.30 73.58 o 1 4 1 27083.12 23417.67 227.83 o 2 4 1 552.33 517.74 28.65 o 3 4 1 34120.02 34264.72 305.41 o 4 4 1 374.95 336.05 32.47 o 5 4 1 1755.85 1731.95 56.79 o 6 4 1 3381.32 3319.91 92.29 o 7 4 1 3324.87 3529.95 101.95 o 8 4 1 665.01 750.57 63.31 o 9 4 1 4337.22 4787.05 141.25 o -9 5 1 3562.08 3964.89 132.61 o -8 5 1 322.43 215.80 60.74 o -7 5 1 12459.92 13059.58 180.05 o -6 5 1 248.02 284.56 42.14 o -5 5 1 3367.10 3695.21 82.07 o -4 5 1 6902.49 6681.93 97.51 o -3 5 1 13707.92 12049.40 123.77 o -2 5 1 29.43 13.13 16.78 o -1 5 1 49088.46 45748.58 323.81 o 0 5 1 642.53 640.69 21.99 o 1 5 1 25018.03 22479.56 206.86 o 2 5 1 5553.90 4923.99 71.50 o 3 5 1 1004.03 1080.43 41.44 o 4 5 1 413.70 485.84 34.48 o 5 5 1 14460.34 14854.04 163.42 o 6 5 1 501.33 513.74 47.43 o 7 5 1 9373.34 9737.82 159.42 o 8 5 1 543.63 623.01 68.23 o 9 5 1 266.64 286.74 64.21 o -8 6 1 4008.97 4562.77 129.18 o -7 6 1 110.61 117.65 73.32 o -6 6 1 4455.01 4837.54 108.41 o -5 6 1 7425.74 7368.69 124.94 o -4 6 1 61.83 156.49 29.37 o -3 6 1 7778.89 6802.28 89.70 o -2 6 1 10571.66 9333.76 94.19 o -1 6 1 2.89 -14.96 28.09 o 0 6 1 24002.68 22674.13 151.77 o 1 6 1 5151.80 4665.84 65.96 o 2 6 1 764.83 635.10 32.85 o 3 6 1 9023.28 8545.43 109.97 o 4 6 1 9271.29 9859.70 125.51 o 5 6 1 809.99 840.48 50.55 o 6 6 1 7777.67 8278.85 138.09 o 7 6 1 272.99 328.70 47.97 o 8 6 1 983.08 1297.34 79.37 o -8 7 1 386.21 335.65 62.93 o -7 7 1 57.63 137.16 73.87 o -6 7 1 7213.35 7510.46 137.48 o -5 7 1 311.76 282.38 41.96 o -4 7 1 27244.49 24565.86 238.83 o -3 7 1 494.07 524.17 34.48 o -2 7 1 11683.98 10827.26 110.55 o -1 7 1 462.38 520.72 29.01 o 0 7 1 6690.26 6205.07 56.38 o 1 7 1 1273.13 1243.63 40.89 o 2 7 1 25611.55 22229.75 218.43 o 3 7 1 291.30 220.73 30.65 o 4 7 1 16365.70 16459.83 177.38 o 5 7 1 13.26 92.84 68.03 o 6 7 1 114.17 171.27 42.13 o 7 7 1 134.91 67.67 80.62 o 8 7 1 3532.70 3924.38 126.77 o -8 8 1 1865.89 2122.83 98.93 o -7 8 1 7.77 114.17 46.69 o -6 8 1 2856.74 3079.33 97.35 o -5 8 1 5186.36 5281.21 115.40 o -4 8 1 242.35 277.81 38.12 o -3 8 1 11636.78 10539.58 132.44 o -2 8 1 8979.41 7974.69 103.65 o -1 8 1 651.10 630.43 33.94 o 0 8 1 14711.57 13696.67 257.56 o 1 8 1 7495.15 7119.92 96.06 o 2 8 1 3605.07 3523.01 75.14 o 3 8 1 12072.19 11110.84 145.51 o 4 8 1 7904.01 7829.49 131.91 o 5 8 1 2305.32 2333.17 83.45 o 6 8 1 6250.60 6641.00 133.00 o 7 8 1 1163.95 1319.16 76.46 o -7 9 1 6664.38 7390.89 165.17 o -6 9 1 244.84 325.78 47.43 o -5 9 1 1753.10 1733.09 74.66 o -4 9 1 7.06 -5.84 69.12 o -3 9 1 3722.17 3446.14 85.54 o -2 9 1 4.24 13.31 47.97 o -1 9 1 23854.12 22009.15 212.06 o 0 9 1 26.99 81.55 18.41 o 1 9 1 13444.64 12491.29 144.72 o 2 9 1 735.69 596.66 45.25 o 3 9 1 288.52 322.33 39.04 o 4 9 1 64.19 -54.72 73.69 o 5 9 1 10737.86 11111.64 167.77 o 6 9 1 27.73 -20.61 79.70 o 7 9 1 3939.94 3916.84 122.96 o -6 10 1 1474.15 1714.83 90.52 o -5 10 1 3725.17 3595.48 109.08 o -4 10 1 184.23 116.01 70.59 o -3 10 1 6105.11 5832.14 115.45 o -2 10 1 4194.43 3749.85 89.94 o -1 10 1 444.09 410.47 40.86 o 0 10 1 5995.83 5585.93 73.55 o 1 10 1 9181.54 9000.97 131.62 o 2 10 1 136.79 97.95 54.90 o 3 10 1 9833.45 9697.70 155.09 o 4 10 1 1716.49 1558.72 77.03 o 5 10 1 796.56 856.81 62.40 o 6 10 1 1779.30 1855.42 92.36 o -6 11 1 2479.30 2602.29 115.39 o -5 11 1 131.85 -16.23 98.31 o -4 11 1 7558.76 7116.23 142.95 o -3 11 1 872.01 749.02 56.38 o -2 11 1 2231.14 2171.93 79.06 o -1 11 1 472.94 434.00 48.53 o 0 11 1 2217.21 2154.69 52.06 o 1 11 1 62.92 66.21 35.57 o 2 11 1 10723.56 10309.25 160.08 o 3 11 1 0.46 48.33 53.99 o 4 11 1 4138.62 4403.98 117.87 o 5 11 1 57.44 168.53 89.37 o 6 11 1 20.99 168.16 84.45 o -5 12 1 663.57 806.56 76.81 o -4 12 1 83.66 97.03 79.16 o -3 12 1 678.87 725.76 61.30 o -2 12 1 8660.68 8253.77 151.08 o -1 12 1 5.60 66.21 37.39 o 0 12 1 7273.03 7076.40 95.63 o 1 12 1 374.45 494.72 48.34 o 2 12 1 66.58 93.93 42.13 o 3 12 1 561.62 542.74 67.14 o 4 12 1 1909.62 2150.87 102.22 o 5 12 1 134.18 153.94 57.64 o -3 13 1 1127.47 1074.60 81.38 o -2 13 1 640.14 632.33 65.50 o -1 13 1 4663.93 4783.21 130.13 o 0 13 1 203.77 271.57 37.40 o 1 13 1 1909.51 1800.05 91.45 o 2 13 1 1510.83 1433.97 86.51 o 3 13 1 405.31 484.14 65.12 o -1 14 1 97.18 127.13 61.65 o 0 14 1 57.70 46.58 114.09 o 1 14 1 3267.61 3295.34 127.30 o -8 0 2 15941.37 15969.36 188.05 o -6 0 2 6091.92 6073.04 93.20 o -4 0 2 2121.97 2086.62 46.60 o -2 0 2 101130.41 90269.41 426.24 o 0 0 2 62100.86 71235.08 1173.09 o 2 0 2 7411.05 7950.08 76.73 o 4 0 2 25212.88 26593.58 236.53 o 6 0 2 24409.81 25812.35 267.31 o 8 0 2 42.66 95.76 68.21 o -9 1 2 2275.02 2251.49 97.31 o -8 1 2 540.89 548.22 57.28 o -7 1 2 7694.78 8369.96 134.99 o -6 1 2 6345.89 6489.93 104.01 o -5 1 2 1.09 -27.72 44.32 o -4 1 2 15422.41 15361.26 157.40 o -3 1 2 20929.97 19319.38 183.67 o -2 1 2 1621.91 1583.62 28.71 o -1 1 2 21097.49 20762.83 151.77 o 0 1 2 31868.50 37283.67 2160.79 o 1 1 2 1322.59 1522.08 25.61 o 2 1 2 33812.30 37850.47 252.34 o 3 1 2 4858.08 5051.01 59.59 o 4 1 2 3579.50 3869.84 59.64 o 5 1 2 7122.05 7331.80 92.21 o 6 1 2 2041.16 2104.46 64.10 o 7 1 2 1926.17 2036.82 69.01 o 8 1 2 4936.44 5235.61 115.36 o 9 1 2 451.35 420.67 62.75 o -9 2 2 553.08 696.34 72.97 o -8 2 2 357.52 340.39 56.00 o -7 2 2 3658.31 4035.19 102.89 o -6 2 2 68.20 10.58 63.84 o -5 2 2 32856.03 33637.66 354.98 o -4 2 2 39.17 64.20 51.62 o -3 2 2 52449.39 48062.79 355.54 o -2 2 2 109.24 123.31 15.69 o -1 2 2 889.55 889.15 22.47 o 0 2 2 4860.36 5300.52 38.14 o 1 2 2 53236.71 56688.09 324.72 o 2 2 2 1.24 68.03 36.30 o 3 2 2 35076.76 38817.37 328.73 o 4 2 2 1191.14 1195.46 41.08 o 5 2 2 115.15 140.45 27.73 o 6 2 2 3030.28 2925.72 77.11 o 7 2 2 6524.95 6539.09 120.61 o 8 2 2 6.32 -39.21 76.60 o 9 2 2 4692.97 5110.87 139.45 o -9 3 2 4941.07 5370.18 149.52 o -8 3 2 53.87 66.76 75.87 o -7 3 2 4208.72 4772.35 111.14 o -6 3 2 3192.11 3255.18 85.71 o -5 3 2 664.24 739.93 42.52 o -4 3 2 7146.77 6842.23 91.92 o -3 3 2 27404.17 25235.34 222.23 o -2 3 2 449.81 385.42 19.16 o -1 3 2 34995.28 32033.94 223.25 o 0 3 2 6794.14 6734.51 47.61 o 1 3 2 432.92 465.74 24.27 o 2 3 2 8610.69 8265.17 85.30 o 3 3 2 16197.17 15789.67 152.05 o 4 3 2 1101.04 1146.03 44.18 o 5 3 2 27623.43 29311.00 303.36 o 6 3 2 205.06 149.58 36.66 o 7 3 2 5025.46 4909.19 113.19 o 8 3 2 1522.35 1636.27 79.40 o 9 3 2 150.22 67.31 107.80 o -9 4 2 120.12 125.12 82.99 o -8 4 2 5792.77 6415.85 138.45 o -7 4 2 631.56 647.14 55.83 o -6 4 2 3003.66 3344.30 89.71 o -5 4 2 4530.12 4523.20 88.54 o -4 4 2 7364.74 6818.04 92.08 o -3 4 2 5737.12 5280.89 68.57 o -2 4 2 28951.42 25557.03 236.05 o -1 4 2 18.04 47.60 28.45 o 0 4 2 49017.97 47073.05 402.61 o 1 4 2 15916.46 15492.73 159.20 o 2 4 2 2457.76 2641.95 52.48 o 3 4 2 7547.92 7142.77 90.51 o 4 4 2 24333.21 23518.95 231.90 o 5 4 2 59.23 0.00 59.28 o 6 4 2 12318.32 12851.94 171.91 o 7 4 2 2070.59 2316.20 84.53 o 8 4 2 754.81 748.05 73.89 o 9 4 2 644.73 741.42 74.43 o -9 5 2 596.16 754.00 71.88 o -8 5 2 150.63 129.69 80.80 o -7 5 2 535.64 628.68 54.18 o -6 5 2 17508.27 18295.55 201.49 o -5 5 2 0.48 -29.73 56.72 o -4 5 2 20477.76 18410.32 182.09 o -3 5 2 75.69 87.00 18.97 o -2 5 2 243.87 269.99 22.44 o -1 5 2 3203.67 2987.81 47.76 o 0 5 2 42544.53 41123.40 230.03 o 1 5 2 126.77 160.16 20.79 o 2 5 2 43035.81 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