#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/09/2010996.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_2010996_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 170 _symmetry_space_group_name_Hall 'P 65' _symmetry_space_group_name_H-M 'P 65' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 8.7242 _cell_length_b 8.7242 _cell_length_c 37.1020 _exptl_crystal_F_000 1284.00 _reflns_d_resolution_high 0.8416 _[local]_cod_data_source_file fg1589Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1242LG36 (C8 H21 N Ni O4 S) (NO3)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 233.84 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' '-x, -y, z+1/2' 'y, -x+y, z+1/6' 'x-y, x, z+5/6' 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 0 1 0 15144.22 15077.15 269.73 o -1 2 0 46956.12 45286.20 2159.20 o 0 2 0 11218.67 10949.13 302.72 o -2 3 0 266.10 280.71 11.65 o -1 3 0 2738.51 2630.71 84.99 o 0 3 0 2148.61 2198.49 57.53 o -3 4 0 41.75 54.77 8.05 o -2 4 0 631.66 661.33 21.37 o -1 4 0 476.30 451.23 13.72 o 0 4 0 316.09 290.73 17.71 o -4 5 0 811.66 761.84 34.33 o -3 5 0 1144.31 1129.11 67.56 o -2 5 0 2576.14 2465.73 125.69 o -1 5 0 169.83 206.23 10.74 o 0 5 0 21.31 28.85 14.24 o -5 6 0 154.94 142.89 12.80 o -4 6 0 2999.59 2877.76 162.12 o -3 6 0 2403.20 2340.97 102.08 o -2 6 0 2422.72 2235.14 75.86 o -1 6 0 1242.83 1283.62 45.06 o 0 6 0 357.14 391.94 14.23 o -6 7 0 125.49 171.23 34.32 o -5 7 0 2052.26 2181.98 102.04 o -4 7 0 3868.51 3637.42 208.22 o -3 7 0 707.48 735.00 29.74 o -2 7 0 1112.54 987.37 30.90 o -1 7 0 180.49 158.71 36.26 o 0 7 0 51.59 46.21 20.48 o -7 8 0 10.71 21.74 25.11 o -6 8 0 483.32 570.92 26.98 o -5 8 0 506.40 560.52 35.31 o -4 8 0 261.47 289.48 23.44 o -3 8 0 1080.55 1031.81 44.11 o -2 8 0 7.85 20.14 24.28 o -1 8 0 116.23 117.74 15.11 o 0 8 0 1.07 19.10 22.44 o -8 9 0 144.45 142.74 25.38 o -7 9 0 271.03 272.70 19.52 o -6 9 0 90.55 178.21 30.33 o -5 9 0 814.79 784.33 24.01 o -4 9 0 400.31 427.75 20.04 o -3 9 0 65.26 49.48 20.84 o -2 9 0 362.11 358.99 28.03 o -1 9 0 74.06 102.85 30.13 o -7 10 0 133.04 158.67 58.31 o -6 10 0 163.76 206.14 21.95 o -5 10 0 73.63 120.52 19.75 o -4 10 0 639.29 620.54 26.71 o -3 10 0 116.74 125.02 24.99 o 0 1 1 1771.55 1760.11 29.52 o -1 2 1 5190.74 5054.47 200.46 o 0 2 1 4983.00 5013.22 133.34 o -2 3 1 5514.92 5928.68 219.82 o -1 3 1 1468.73 1451.01 61.90 o 0 3 1 1084.40 1048.89 33.35 o -3 4 1 769.24 814.55 46.48 o -2 4 1 1689.37 1673.00 72.46 o -1 4 1 7110.16 6816.15 336.35 o 0 4 1 6587.96 6461.06 256.09 o -4 5 1 3458.31 3384.72 201.57 o -3 5 1 3617.54 3279.04 167.06 o -2 5 1 1771.59 1662.32 78.48 o -1 5 1 1769.53 1566.57 50.06 o 0 5 1 9435.30 9229.32 260.63 o -5 6 1 1181.99 1109.03 35.06 o -4 6 1 1155.85 1095.44 69.89 o -3 6 1 296.00 288.38 12.70 o -2 6 1 2158.43 2062.81 92.15 o -1 6 1 933.83 927.59 29.88 o 0 6 1 1680.15 1577.46 53.05 o -6 7 1 511.23 473.09 27.98 o -5 7 1 154.66 184.78 40.46 o -4 7 1 209.00 175.73 14.98 o -3 7 1 59.53 74.41 14.84 o -2 7 1 118.90 108.85 24.43 o -1 7 1 713.53 671.56 38.22 o 0 7 1 196.09 181.01 13.55 o -7 8 1 276.43 298.78 17.54 o -6 8 1 112.97 140.73 31.51 o -5 8 1 46.15 29.92 18.56 o -4 8 1 123.17 124.52 14.92 o -3 8 1 376.89 398.73 18.56 o -2 8 1 183.87 160.65 16.16 o -1 8 1 73.10 20.80 27.10 o 0 8 1 193.77 213.18 16.51 o -8 9 1 163.33 159.65 20.25 o -7 9 1 98.94 126.71 34.01 o -6 9 1 193.42 170.56 17.17 o -5 9 1 28.40 37.62 19.30 o -4 9 1 68.59 52.44 20.61 o -3 9 1 275.68 315.23 18.35 o -2 9 1 361.77 394.59 32.91 o -1 9 1 128.83 157.87 18.67 o -7 10 1 309.22 335.74 22.93 o -6 10 1 47.14 44.29 38.67 o -5 10 1 0.56 4.60 27.89 o -4 10 1 173.87 206.09 25.01 o -3 10 1 24.48 18.52 30.11 o 0 1 2 3932.71 3941.96 59.49 o -1 2 2 767.17 751.42 37.13 o 0 2 2 2707.44 2688.18 38.75 o -2 3 2 1131.36 1133.63 40.75 o -1 3 2 2193.75 2401.29 60.93 o 0 3 2 1123.22 1144.13 34.67 o -3 4 2 6976.41 6530.42 318.57 o -2 4 2 2890.27 3057.09 161.64 o -1 4 2 321.12 338.10 10.76 o 0 4 2 1539.07 1564.69 56.43 o -4 5 2 3339.03 3049.91 194.28 o -3 5 2 307.45 306.81 13.33 o -2 5 2 1832.48 1931.80 86.00 o -1 5 2 4744.23 5179.44 185.59 o 0 5 2 3034.75 3121.97 143.04 o -5 6 2 1572.40 1556.85 64.43 o -4 6 2 1178.49 1200.67 64.12 o -3 6 2 230.31 191.05 12.34 o -2 6 2 308.73 308.76 14.79 o -1 6 2 1278.75 1374.10 56.21 o 0 6 2 1229.78 1270.63 68.32 o -6 7 2 32.26 38.18 17.79 o -5 7 2 1635.87 1581.13 71.11 o -4 7 2 84.77 46.71 17.78 o -3 7 2 35.65 58.03 17.03 o -2 7 2 365.15 399.83 17.16 o -1 7 2 34.31 3.89 25.51 o 0 7 2 148.78 155.17 16.66 o -7 8 2 448.99 425.05 19.63 o -6 8 2 399.35 402.22 20.14 o -5 8 2 131.51 150.93 16.48 o -4 8 2 19.45 43.12 24.12 o -3 8 2 303.09 299.01 17.00 o -2 8 2 364.70 369.34 18.41 o -1 8 2 127.98 134.15 21.07 o 0 8 2 287.35 266.72 18.14 o -8 9 2 308.02 320.01 27.55 o -7 9 2 226.02 239.75 19.37 o -6 9 2 139.62 161.91 24.18 o -5 9 2 31.93 78.84 20.79 o -4 9 2 29.05 26.96 25.05 o -3 9 2 139.36 98.12 17.56 o -2 9 2 249.62 240.67 20.57 o -1 9 2 218.39 204.42 38.34 o -7 10 2 15.31 45.52 29.55 o -6 10 2 210.30 240.98 23.75 o -5 10 2 81.87 97.30 24.57 o -4 10 2 17.65 22.46 28.10 o -3 10 2 315.94 290.09 22.89 o 0 1 3 31373.74 30313.58 229.53 o -1 2 3 3368.89 3403.68 151.51 o 0 2 3 1820.99 2010.97 56.84 o -2 3 3 7920.67 8141.59 224.64 o -1 3 3 168.08 187.41 10.55 o 0 3 3 1018.40 981.23 26.20 o -3 4 3 803.38 807.21 21.63 o -2 4 3 1487.78 1516.59 82.22 o -1 4 3 778.08 799.97 13.87 o 0 4 3 847.35 863.43 18.07 o -4 5 3 438.06 434.30 30.54 o -3 5 3 283.91 285.47 22.71 o -2 5 3 616.21 581.75 36.60 o -1 5 3 2803.69 2843.17 53.61 o 0 5 3 393.69 354.77 12.79 o -5 6 3 85.29 59.91 13.35 o -4 6 3 3414.99 3254.80 178.73 o -3 6 3 4352.91 4196.95 230.41 o -2 6 3 35.12 29.91 25.24 o -1 6 3 1782.80 1782.91 52.82 o 0 6 3 335.82 282.88 30.66 o -6 7 3 333.86 334.13 18.85 o -5 7 3 469.89 483.05 18.50 o -4 7 3 29.52 24.63 21.48 o -3 7 3 2625.00 2646.06 111.78 o -2 7 3 914.51 925.91 44.57 o -1 7 3 127.45 107.38 24.48 o 0 7 3 38.63 17.86 21.66 o -7 8 3 66.15 51.33 21.88 o -6 8 3 52.33 43.68 23.79 o -5 8 3 961.64 946.24 39.64 o -4 8 3 1290.33 1329.17 45.69 o -3 8 3 139.52 109.64 20.58 o -2 8 3 461.92 445.65 28.83 o -1 8 3 192.38 241.58 26.35 o 0 8 3 49.44 36.77 24.22 o -8 9 3 40.77 37.92 21.94 o -7 9 3 53.14 36.61 27.44 o -6 9 3 384.73 356.90 24.14 o -5 9 3 273.01 275.42 17.74 o -4 9 3 560.07 550.36 21.69 o -3 9 3 819.46 882.97 30.89 o -2 9 3 89.17 92.33 19.80 o -1 9 3 51.50 39.87 27.80 o -7 10 3 13.39 44.59 27.62 o -6 10 3 89.89 53.35 31.23 o -5 10 3 302.67 285.11 21.74 o -4 10 3 14.63 21.06 35.14 o -3 10 3 171.70 213.90 20.79 o 0 1 4 187.16 227.99 5.52 o -1 2 4 221.34 245.34 16.37 o 0 2 4 3396.52 3176.79 72.90 o -2 3 4 1022.07 1030.74 44.37 o -1 3 4 2039.94 2017.13 65.62 o 0 3 4 889.56 807.88 23.48 o -3 4 4 3117.37 2826.21 135.94 o -2 4 4 4380.84 4478.25 276.68 o -1 4 4 1787.63 1754.60 19.12 o 0 4 4 2093.34 2114.83 40.77 o -4 5 4 2161.54 2021.07 79.99 o -3 5 4 610.50 627.16 29.33 o -2 5 4 1103.50 1133.79 62.02 o -1 5 4 2633.06 2803.59 103.29 o 0 5 4 670.07 637.00 15.94 o -5 6 4 1899.89 1816.31 83.98 o -4 6 4 1435.43 1308.45 51.14 o -3 6 4 384.90 438.38 36.30 o -2 6 4 203.18 182.86 12.59 o -1 6 4 2735.95 2785.99 85.25 o 0 6 4 1988.46 2019.07 103.30 o -6 7 4 158.15 151.57 15.32 o -5 7 4 792.15 738.27 52.72 o -4 7 4 699.12 673.36 52.59 o -3 7 4 485.97 476.45 21.92 o -2 7 4 231.55 296.39 23.48 o -1 7 4 243.41 251.54 19.16 o 0 7 4 114.55 97.73 18.05 o -7 8 4 221.91 211.19 17.32 o -6 8 4 138.84 149.44 18.08 o -5 8 4 368.70 405.72 18.18 o -4 8 4 276.67 299.92 16.94 o -3 8 4 35.49 -5.67 29.41 o -2 8 4 97.28 130.90 15.22 o -1 8 4 632.57 658.12 22.17 o 0 8 4 284.97 285.36 21.56 o -8 9 4 121.51 118.23 24.94 o -7 9 4 422.75 444.36 22.27 o -6 9 4 135.30 156.69 18.51 o -5 9 4 40.92 15.41 25.88 o -4 9 4 60.63 42.13 26.36 o -3 9 4 113.68 158.53 21.61 o -2 9 4 157.70 174.84 31.89 o -1 9 4 123.40 116.64 20.93 o -7 10 4 38.63 54.77 29.18 o -6 10 4 193.21 193.78 23.54 o -5 10 4 11.86 -7.89 31.66 o -4 10 4 18.33 -10.30 28.11 o -3 10 4 193.01 196.47 24.28 o 0 1 5 611.25 641.32 15.10 o -1 2 5 19104.66 18932.33 256.73 o 0 2 5 3586.76 3479.45 55.91 o -2 3 5 11956.87 12253.48 399.61 o -1 3 5 944.14 967.04 17.77 o 0 3 5 3985.58 3957.16 81.61 o -3 4 5 1424.83 1319.31 47.82 o -2 4 5 10600.20 10137.50 568.92 o -1 4 5 7694.60 7204.10 86.02 o 0 4 5 3370.46 3402.89 109.90 o -4 5 5 1976.92 1969.94 119.06 o -3 5 5 2768.58 2766.31 167.64 o -2 5 5 1565.66 1438.51 52.59 o -1 5 5 3925.76 3848.53 95.39 o 0 5 5 3000.30 2806.36 91.46 o -5 6 5 1252.24 1159.92 82.08 o -4 6 5 235.64 250.10 18.99 o -3 6 5 704.15 662.03 35.51 o -2 6 5 3741.36 3467.10 153.04 o -1 6 5 2529.15 2494.25 53.77 o 0 6 5 98.40 84.17 14.89 o -6 7 5 399.34 388.71 17.57 o -5 7 5 271.48 277.09 27.10 o -4 7 5 21.82 36.99 27.04 o -3 7 5 953.34 922.37 34.09 o -2 7 5 171.03 146.25 15.03 o -1 7 5 167.35 190.23 20.21 o 0 7 5 363.16 359.27 19.63 o -7 8 5 306.41 264.67 18.29 o -6 8 5 94.98 106.68 40.79 o -5 8 5 108.78 89.88 20.49 o -4 8 5 36.68 43.20 18.57 o -3 8 5 208.27 172.04 16.32 o -2 8 5 30.91 55.80 18.60 o -1 8 5 257.38 305.85 23.71 o 0 8 5 696.38 779.95 22.67 o -8 9 5 233.62 213.57 21.41 o -7 9 5 153.37 164.80 21.05 o -6 9 5 113.48 118.68 25.91 o -5 9 5 219.33 221.57 18.40 o -4 9 5 54.44 53.82 20.56 o -3 9 5 191.39 233.68 25.75 o -2 9 5 281.45 287.09 21.08 o -1 9 5 32.18 44.83 24.25 o -7 10 5 115.37 57.11 26.55 o -6 10 5 281.89 299.55 22.62 o -5 10 5 85.29 91.73 37.96 o -4 10 5 327.42 315.54 22.60 o -3 10 5 11.72 13.29 28.86 o 0 0 6 54682.75 52185.72 541.47 o 0 1 6 24884.82 26708.83 311.82 o -1 2 6 5256.22 5414.27 30.31 o 0 2 6 16400.54 17022.05 203.03 o -2 3 6 3131.98 3604.08 98.18 o -1 3 6 6825.87 6999.35 41.14 o 0 3 6 1494.91 1431.09 33.61 o -3 4 6 1036.44 1116.03 64.05 o -2 4 6 2003.67 1942.93 87.31 o -1 4 6 690.74 728.98 13.62 o 0 4 6 220.20 213.94 9.77 o -4 5 6 132.90 160.05 11.98 o -3 5 6 1808.46 1831.29 65.36 o -2 5 6 32.62 45.04 12.96 o -1 5 6 3238.32 3145.50 89.34 o 0 5 6 1538.46 1546.63 48.00 o -5 6 6 1790.89 1727.62 80.57 o -4 6 6 385.68 360.61 19.12 o -3 6 6 519.75 600.44 32.98 o -2 6 6 4690.74 4584.85 130.79 o -1 6 6 86.42 76.27 15.56 o 0 6 6 345.84 364.78 16.75 o -6 7 6 477.92 459.94 20.95 o -5 7 6 464.30 490.29 33.88 o -4 7 6 3385.72 3357.65 225.22 o -3 7 6 579.37 569.64 40.26 o -2 7 6 1089.79 1009.52 32.81 o -1 7 6 346.73 369.53 19.97 o 0 7 6 58.00 60.17 16.46 o -7 8 6 66.25 52.81 26.68 o -6 8 6 1059.74 1026.31 45.29 o -5 8 6 317.96 315.54 28.69 o -4 8 6 713.41 693.28 20.82 o -3 8 6 1289.77 1302.86 58.75 o -2 8 6 433.05 460.98 20.46 o -1 8 6 52.69 50.07 42.69 o 0 8 6 11.45 38.93 23.24 o -8 9 6 5.85 45.36 25.55 o -7 9 6 62.69 24.65 43.39 o -6 9 6 283.38 342.01 21.17 o -5 9 6 1334.18 1414.30 76.03 o -4 9 6 226.24 237.35 18.06 o -3 9 6 123.25 118.79 17.97 o -2 9 6 135.17 126.63 19.51 o -1 9 6 127.50 94.58 19.61 o -7 10 6 213.60 263.72 26.40 o -6 10 6 32.36 26.69 28.78 o -5 10 6 98.05 139.34 31.64 o -4 10 6 211.54 221.78 20.45 o -3 10 6 93.02 145.29 43.78 o 0 1 7 1649.69 1638.84 22.13 o -1 2 7 20121.26 21695.34 309.88 o 0 2 7 7351.33 7533.08 69.52 o -2 3 7 1936.07 2064.34 72.27 o -1 3 7 1731.58 1791.01 35.53 o 0 3 7 4449.89 4077.34 69.48 o -3 4 7 904.34 834.21 26.97 o -2 4 7 10213.33 10053.83 493.47 o -1 4 7 4513.36 4625.68 92.48 o 0 4 7 358.12 359.21 10.04 o -4 5 7 1134.74 1101.95 56.26 o -3 5 7 451.06 454.75 28.16 o -2 5 7 289.36 295.07 14.40 o -1 5 7 1861.44 1872.91 30.16 o 0 5 7 3445.62 3317.78 81.38 o -5 6 7 489.01 471.15 16.79 o -4 6 7 218.76 202.37 12.77 o -3 6 7 695.95 645.48 66.72 o -2 6 7 1124.97 1063.58 42.26 o -1 6 7 1692.46 1703.11 38.70 o 0 6 7 240.53 221.26 13.35 o -6 7 7 66.94 51.40 24.84 o -5 7 7 193.09 213.23 18.19 o -4 7 7 1330.62 1318.86 55.26 o -3 7 7 118.27 104.36 16.88 o -2 7 7 90.09 102.97 16.74 o -1 7 7 737.60 744.09 21.46 o 0 7 7 849.66 860.99 26.68 o -7 8 7 499.80 463.17 48.05 o -6 8 7 52.64 55.44 32.33 o -5 8 7 4.68 -9.67 25.55 o -4 8 7 665.46 678.70 21.28 o -3 8 7 23.41 -13.16 24.59 o -2 8 7 471.59 461.91 26.75 o -1 8 7 49.68 60.15 20.46 o 0 8 7 249.93 224.17 17.36 o -8 9 7 158.39 216.81 55.48 o -7 9 7 19.98 25.17 36.60 o -6 9 7 141.70 176.47 33.41 o -5 9 7 135.74 155.85 16.92 o -4 9 7 32.82 54.65 26.23 o -3 9 7 137.18 196.11 28.94 o -2 9 7 52.24 48.44 26.17 o -1 9 7 112.61 90.55 30.78 o -6 10 7 3.29 29.91 25.70 o -5 10 7 56.32 121.57 21.25 o -4 10 7 113.91 118.64 22.63 o 0 1 8 715.85 696.62 8.71 o -1 2 8 3949.06 3868.77 52.08 o 0 2 8 6450.11 6819.81 91.87 o -2 3 8 5371.38 5694.97 60.59 o -1 3 8 6508.10 7034.15 127.50 o 0 3 8 2383.35 2553.30 56.93 o -3 4 8 3938.79 3869.34 126.27 o -2 4 8 8491.25 8404.83 320.71 o -1 4 8 5768.95 5806.85 94.31 o 0 4 8 1022.99 1020.57 27.66 o -4 5 8 1042.71 949.94 21.81 o -3 5 8 1064.23 934.69 57.40 o -2 5 8 4389.45 4246.00 198.84 o -1 5 8 2239.11 2323.89 24.65 o 0 5 8 2647.32 2663.16 69.28 o -5 6 8 173.02 155.41 13.30 o -4 6 8 479.62 464.59 51.55 o -3 6 8 854.36 860.75 34.05 o -2 6 8 1320.52 1352.20 35.42 o -1 6 8 21.46 23.93 21.79 o 0 6 8 968.72 949.04 38.62 o -6 7 8 681.95 660.97 20.73 o -5 7 8 381.76 327.16 17.07 o -4 7 8 200.93 240.82 16.03 o -3 7 8 540.75 601.74 27.72 o -2 7 8 574.26 659.44 41.03 o -1 7 8 340.89 338.94 17.90 o 0 7 8 474.18 436.03 16.37 o -7 8 8 812.72 821.11 46.89 o -6 8 8 110.67 83.34 19.74 o -5 8 8 27.91 49.73 19.00 o -4 8 8 105.03 164.04 34.77 o -3 8 8 127.20 143.34 17.97 o -2 8 8 163.24 161.40 36.33 o -1 8 8 238.59 231.88 18.48 o 0 8 8 206.36 191.07 17.55 o -8 9 8 164.87 162.59 19.26 o -7 9 8 324.29 283.62 26.83 o -6 9 8 184.07 125.77 40.43 o -5 9 8 19.86 31.66 27.51 o -4 9 8 192.65 140.43 37.08 o -3 9 8 24.63 -19.72 28.99 o -2 9 8 72.02 45.42 24.73 o -1 9 8 221.11 225.42 20.67 o -6 10 8 287.64 298.99 35.17 o -5 10 8 271.84 286.08 23.47 o -4 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