#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/11/2011110.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_2011110_Fobs loop_ _publ_author_name 'Bernhardt, Paul V.' _publ_section_title ; Ni^II^ and Zn^II^ complexes of the hexadentate macrocyclic ligand cis-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane-6,13-diamine ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 744 _journal_page_last 746 _journal_volume 56 _journal_year 2000 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.438 _cell_angle_gamma 90.000 _cell_length_a 9.0750 _cell_length_b 12.8910 _cell_length_c 9.9630 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.8418 _[local]_cod_data_source_file fg1588IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' FG1585 Zn complex redone' _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.67 _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+1/2, -z' 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 1 0 0 6115.64 5995.20 58.66 o 2 0 0 14425.47 14040.00 134.68 o 3 0 0 31.38 -31.65 53.26 o 4 0 0 2666.09 2842.65 70.62 o 5 0 0 3234.40 2998.18 83.36 o 6 0 0 379.12 392.86 51.71 o 7 0 0 206.78 111.14 118.09 o 8 0 0 825.55 929.28 77.57 o 9 0 0 169.58 238.11 71.78 o 1 1 0 2065.47 2117.91 35.50 o 2 1 0 503.91 489.34 34.35 o 3 1 0 3098.33 2941.45 63.68 o 4 1 0 483.28 588.14 42.45 o 5 1 0 278.31 270.53 36.66 o 6 1 0 832.21 750.61 64.45 o 7 1 0 441.87 444.57 64.83 o 8 1 0 137.67 118.48 50.94 o 9 1 0 35.62 130.05 88.37 o 0 2 0 8718.24 8698.92 87.22 o 1 2 0 5877.08 6035.33 64.06 o 2 2 0 1282.50 1236.47 45.92 o 3 2 0 1168.65 1320.60 47.85 o 4 2 0 1456.77 1285.10 54.41 o 5 2 0 733.78 727.45 51.71 o 6 2 0 449.54 456.15 56.34 o 7 2 0 41.70 123.11 84.13 o 8 2 0 387.13 453.06 62.90 o 9 2 0 312.54 339.61 66.76 o 1 3 0 20071.53 20534.57 206.85 o 2 3 0 1370.15 1615.83 49.01 o 3 3 0 1103.40 1171.64 49.78 o 4 3 0 556.91 595.85 46.31 o 5 3 0 11.34 -33.57 77.18 o 6 3 0 217.61 210.32 55.57 o 7 3 0 465.17 444.96 63.29 o 8 3 0 145.13 -109.60 109.60 o 9 3 0 70.43 40.14 95.32 o 0 4 0 1244.97 1024.61 48.24 o 1 4 0 2186.73 2393.45 57.12 o 2 4 0 896.44 791.51 42.06 o 3 4 0 538.25 477.38 39.75 o 4 4 0 694.22 624.41 45.92 o 5 4 0 1321.14 1391.61 67.54 o 6 4 0 132.88 67.54 101.88 o 7 4 0 135.57 149.74 93.01 o 8 4 0 45.99 54.80 50.94 o 9 4 0 167.14 109.21 126.58 o 1 5 0 33.54 111.92 59.43 o 2 5 0 652.11 654.51 42.06 o 3 5 0 97.26 119.25 32.80 o 4 5 0 162.10 126.97 74.87 o 5 5 0 18.07 45.15 74.10 o 6 5 0 264.69 233.48 61.75 o 7 5 0 460.49 380.13 64.45 o 8 5 0 176.29 294.07 57.50 o 9 5 0 18.28 -42.06 93.78 o 0 6 0 266.83 164.40 37.82 o 1 6 0 1804.50 2197.40 66.76 o 2 6 0 1735.69 1619.30 62.90 o 3 6 0 303.44 268.98 43.99 o 4 6 0 1161.25 1196.72 63.29 o 5 6 0 410.51 515.97 60.59 o 6 6 0 93.72 178.29 100.72 o 7 6 0 27.89 -43.22 96.86 o 8 6 0 74.39 37.43 108.44 o 9 6 0 130.87 28.94 119.25 o 1 7 0 600.85 545.68 51.71 o 2 7 0 650.54 547.61 48.24 o 3 7 0 385.80 356.97 48.63 o 4 7 0 46.44 113.46 77.57 o 5 7 0 42.06 -26.24 94.16 o 6 7 0 174.97 160.15 96.86 o 7 7 0 394.20 503.23 76.80 o 8 7 0 117.05 215.73 69.46 o 0 8 0 1932.25 1883.65 77.57 o 1 8 0 617.51 713.17 59.05 o 2 8 0 155.68 186.78 45.54 o 3 8 0 127.19 150.89 87.22 o 4 8 0 1363.19 1402.03 83.36 o 5 8 0 591.34 576.56 69.46 o 6 8 0 29.80 64.06 86.83 o 7 8 0 97.90 72.55 106.90 o 8 8 0 41.63 96.09 116.93 o 1 9 0 1447.44 1719.25 79.88 o 2 9 0 1257.28 1293.97 75.25 o 3 9 0 262.40 306.42 62.90 o 4 9 0 94.65 64.06 98.02 o 5 9 0 47.93 30.49 101.11 o 6 9 0 195.70 171.73 59.43 o 7 9 0 214.70 205.69 120.79 o 8 9 0 28.04 57.89 76.41 o 0 10 0 212.45 290.59 61.36 o 1 10 0 342.03 275.16 69.46 o 2 10 0 136.08 194.89 107.67 o 3 10 0 201.59 169.42 115.39 o 4 10 0 352.77 322.24 62.52 o 5 10 0 226.80 175.98 106.90 o 6 10 0 110.59 -12.35 103.43 o 7 10 0 11.89 -41.29 103.43 o 1 11 0 46.71 88.76 106.90 o 2 11 0 798.50 886.83 75.64 o 3 11 0 427.13 468.12 65.22 o 4 11 0 1.90 -112.30 112.30 o 5 11 0 65.01 -83.74 100.72 o 6 11 0 121.24 -105.74 128.12 o 0 12 0 1031.33 1098.32 89.15 o 1 12 0 306.83 400.19 70.24 o 2 12 0 20.15 121.56 93.39 o 3 12 0 34.96 34.73 82.97 o 4 12 0 73.99 -124.65 124.65 o 5 12 0 285.72 209.94 71.78 o 6 12 0 86.88 113.85 117.32 o 1 13 0 256.86 220.36 116.16 o 2 13 0 203.73 208.78 69.08 o 3 13 0 201.16 -124.26 124.26 o 4 13 0 86.20 40.52 117.32 o 5 13 0 48.96 56.73 102.65 o 0 14 0 279.60 296.38 82.59 o 1 14 0 101.00 94.94 125.04 o 2 14 0 2.24 40.91 126.58 o 3 14 0 21.43 63.68 67.54 o 4 14 0 98.85 89.15 120.79 o 1 15 0 26.20 89.53 109.60 o -10 0 1 34.91 114.23 81.04 o -9 0 1 14.22 -61.36 91.08 o -8 0 1 1099.16 1155.82 78.73 o -7 0 1 66.65 34.73 92.23 o -6 0 1 0.81 0.00 70.24 o -5 0 1 550.47 564.21 45.54 o -4 0 1 1999.53 2395.76 64.06 o -3 0 1 9169.05 10041.91 104.20 o -2 0 1 8867.24 9349.19 93.01 o -1 0 1 381.51 402.12 22.77 o 0 0 1 2681.86 2661.95 65.41 o 1 0 1 509.23 563.44 30.49 o 2 0 1 457.09 516.74 37.43 o 3 0 1 108.00 33.19 54.03 o 4 0 1 156.13 114.23 74.87 o 5 0 1 56.54 67.92 59.05 o 6 0 1 493.87 507.09 64.45 o 7 0 1 988.43 987.17 77.57 o 8 0 1 31.69 135.84 50.17 o 9 0 1 28.27 40.91 85.29 o -10 1 1 30.25 128.90 82.20 o -9 1 1 185.64 122.72 98.41 o -8 1 1 307.61 215.34 64.45 o -7 1 1 50.75 26.24 78.34 o -6 1 1 621.69 645.64 54.41 o -5 1 1 2053.03 1787.95 66.38 o -4 1 1 2204.27 2141.83 61.36 o -3 1 1 399.73 397.11 33.96 o -2 1 1 4704.64 4957.47 64.45 o -1 1 1 6618.00 6662.06 65.22 o 0 1 1 5306.77 5241.81 149.16 o 1 1 1 8319.05 8927.00 87.60 o 2 1 1 838.91 827.02 39.75 o 3 1 1 4222.20 4391.33 81.43 o 4 1 1 3003.09 3550.42 82.59 o 5 1 1 275.14 229.23 42.06 o 6 1 1 19.06 91.08 82.97 o 7 1 1 59.21 76.03 52.87 o 8 1 1 129.77 58.66 110.76 o 9 1 1 179.08 179.06 112.69 o -10 2 1 23.97 143.95 97.64 o -9 2 1 76.15 49.40 111.92 o -8 2 1 267.74 42.06 114.23 o -7 2 1 415.38 277.47 64.06 o -6 2 1 104.53 88.37 82.59 o -5 2 1 240.18 161.70 81.04 o -4 2 1 1111.28 1030.39 48.63 o -3 2 1 1255.81 1275.45 47.47 o -2 2 1 7247.71 7394.14 82.59 o -1 2 1 2692.75 2965.38 49.40 o 0 2 1 9345.29 9529.01 222.48 o 1 2 1 351.14 412.93 33.19 o 2 2 1 1053.26 951.28 42.45 o 3 2 1 2557.42 2674.01 66.76 o 4 2 1 223.86 236.57 37.43 o 5 2 1 545.34 486.64 48.63 o 6 2 1 713.23 727.07 67.92 o 7 2 1 308.64 354.27 55.19 o 8 2 1 37.82 71.78 82.59 o 9 2 1 11.24 0.00 107.67 o -10 3 1 145.13 58.27 111.14 o -9 3 1 234.12 315.29 62.13 o -8 3 1 32.02 -10.81 97.64 o -7 3 1 373.72 402.51 60.20 o -6 3 1 895.79 980.61 63.29 o -5 3 1 2298.13 2190.07 72.94 o -4 3 1 528.88 610.52 43.99 o -3 3 1 317.68 364.30 35.12 o -2 3 1 695.68 797.69 40.52 o -1 3 1 851.92 1140.38 44.77 o 0 3 1 1489.62 1425.76 32.99 o 1 3 1 261.48 255.86 35.50 o 2 3 1 458.12 439.56 37.05 o 3 3 1 1002.51 1153.50 50.94 o 4 3 1 1408.88 1388.52 61.36 o 5 3 1 321.14 288.28 49.01 o 6 3 1 242.93 78.73 116.16 o 7 3 1 77.89 52.10 91.08 o 8 3 1 189.81 272.84 57.50 o 9 3 1 147.45 127.35 106.90 o -9 4 1 202.51 192.19 96.86 o -8 4 1 183.28 197.97 104.20 o -7 4 1 153.14 84.52 101.88 o -6 4 1 43.51 111.53 68.31 o -5 4 1 115.33 125.42 70.62 o -4 4 1 352.88 296.38 39.75 o -3 4 1 1558.00 1617.37 57.89 o -2 4 1 840.83 856.35 43.22 o -1 4 1 1315.09 1328.32 47.85 o 0 4 1 704.64 790.37 29.74 o 1 4 1 340.91 409.84 37.43 o 2 4 1 2047.85 1667.93 55.57 o 3 4 1 225.63 222.67 40.14 o 4 4 1 269.14 113.07 75.25 o 5 4 1 314.19 357.74 55.19 o 6 4 1 329.85 312.21 60.97 o 7 4 1 203.46 211.87 61.36 o 8 4 1 31.03 -12.74 96.48 o 9 4 1 9.40 -86.83 117.70 o -9 5 1 221.42 171.35 121.56 o -8 5 1 5.04 -34.35 94.55 o -7 5 1 114.59 39.36 82.20 o -6 5 1 280.32 231.55 58.27 o -5 5 1 296.89 277.09 41.29 o -4 5 1 449.64 425.28 43.61 o -3 5 1 368.57 349.25 40.91 o -2 5 1 1151.83 1265.42 52.87 o -1 5 1 2330.78 2660.50 67.15 o 0 5 1 3010.32 2992.49 48.84 o 1 5 1 155.75 21.23 62.52 o 2 5 1 84.47 127.35 72.17 o 3 5 1 734.67 686.93 47.08 o 4 5 1 1078.61 1027.31 64.06 o 5 5 1 978.95 966.72 73.32 o 6 5 1 26.97 9.65 91.08 o 7 5 1 247.52 179.06 115.39 o 8 5 1 177.40 296.77 65.61 o 9 5 1 24.62 0.00 126.19 o -9 6 1 14.42 81.81 62.13 o -8 6 1 49.74 -23.93 99.18 o -7 6 1 596.57 647.18 66.38 o -6 6 1 400.02 405.21 65.99 o -5 6 1 473.41 492.81 55.19 o -4 6 1 893.85 894.17 59.05 o -3 6 1 1175.43 1474.58 62.13 o -2 6 1 989.20 957.46 54.03 o -1 6 1 420.39 363.92 40.91 o 0 6 1 170.63 140.26 25.91 o 1 6 1 1270.43 1473.04 59.82 o 2 6 1 1015.39 884.13 52.48 o 3 6 1 239.88 203.38 46.70 o 4 6 1 100.36 158.61 40.14 o 5 6 1 917.10 945.88 78.34 o 6 6 1 484.49 540.67 67.92 o 7 6 1 47.31 -35.12 105.35 o 8 6 1 43.03 94.16 94.16 o -9 7 1 105.73 113.46 106.13 o -8 7 1 78.45 -74.87 96.48 o -7 7 1 49.54 76.41 89.53 o -6 7 1 305.15 293.68 54.80 o -5 7 1 208.16 198.75 50.55 o -4 7 1 405.04 118.48 98.79 o -3 7 1 76.81 -6.56 75.64 o -2 7 1 692.17 524.85 47.85 o -1 7 1 1285.16 1388.14 62.52 o 0 7 1 1742.57 1630.51 46.93 o 1 7 1 552.42 696.19 52.10 o 2 7 1 219.65 44.77 79.88 o 3 7 1 259.42 267.44 50.17 o 4 7 1 696.86 656.06 70.24 o 5 7 1 607.74 667.25 70.62 o 6 7 1 79.92 -21.23 99.95 o 7 7 1 200.81 334.97 56.34 o 8 7 1 184.21 368.16 72.55 o -8 8 1 68.24 -13.12 110.76 o -7 8 1 223.15 266.67 58.66 o -6 8 1 110.29 162.47 91.85 o -5 8 1 37.42 45.15 98.79 o -4 8 1 1103.00 954.76 77.95 o -3 8 1 1735.08 1943.47 84.52 o -2 8 1 50.76 91.46 71.39 o -1 8 1 69.80 115.77 77.95 o 0 8 1 27.52 32.92 59.71 o 1 8 1 938.05 938.93 60.97 o 2 8 1 2555.97 2218.24 86.45 o 3 8 1 80.14 119.25 87.99 o 4 8 1 581.82 672.27 66.38 o 5 8 1 213.35 334.59 55.57 o 6 8 1 92.63 33.96 98.02 o 7 8 1 101.88 193.34 62.13 o 8 8 1 38.20 73.32 118.09 o -8 9 1 4.95 -13.89 101.50 o -7 9 1 56.46 12.35 101.11 o -6 9 1 145.75 197.20 103.81 o -5 9 1 240.28 139.32 109.99 o -4 9 1 720.63 605.89 74.10 o -3 9 1 58.75 0.00 96.48 o -2 9 1 722.30 725.14 62.13 o -1 9 1 638.08 688.86 65.61 o 0 9 1 359.45 403.70 40.92 o 1 9 1 263.59 202.61 54.41 o 2 9 1 360.37 305.65 69.08 o 3 9 1 627.22 594.70 76.03 o 4 9 1 46.70 58.27 92.23 o 5 9 1 113.07 130.05 99.18 o 6 9 1 44.40 -24.31 101.11 o 7 9 1 84.92 81.81 105.35 o -7 10 1 226.52 159.00 133.91 o -6 10 1 77.64 130.44 95.71 o -5 10 1 209.93 54.80 83.74 o -4 10 1 427.19 427.98 65.61 o -3 10 1 130.30 140.47 111.14 o -2 10 1 372.10 437.63 70.24 o -1 10 1 62.33 87.99 102.65 o 0 10 1 772.34 823.22 52.91 o 1 10 1 604.51 670.34 74.48 o 2 10 1 452.55 444.96 71.78 o 3 10 1 86.58 173.28 103.04 o 4 10 1 43.78 105.74 84.52 o 5 10 1 104.56 152.05 111.53 o 6 10 1 193.58 208.78 66.38 o 7 10 1 23.83 86.45 99.95 o -7 11 1 7.72 0.00 109.99 o -6 11 1 279.36 357.74 68.31 o -5 11 1 248.92 216.11 109.99 o -4 11 1 12.17 89.15 99.95 o -3 11 1 160.96 277.47 57.12 o -2 11 1 108.57 90.69 111.53 o -1 11 1 875.76 847.08 79.50 o 0 11 1 302.28 387.32 145.88 o 1 11 1 210.56 242.36 66.76 o 2 11 1 30.44 50.17 98.02 o 3 11 1 231.12 237.72 64.06 o 4 11 1 170.89 172.12 63.29 o 5 11 1 197.47 265.51 69.08 o 6 11 1 4.39 -127.35 127.35 o -6 12 1 29.56 -126.19 126.19 o -5 12 1 19.52 39.36 104.58 o -4 12 1 89.45 -24.70 122.72 o -3 12 1 481.21 80.66 147.03 o -2 12 1 365.06 224.22 126.58 o -1 12 1 14.51 44.38 99.95 o 0 12 1 85.22 131.82 45.51 o 1 12 1 237.17 43.61 111.92 o 2 12 1 440.04 570.00 70.24 o 3 12 1 142.18 152.44 115.39 o 4 12 1 18.90 137.39 95.71 o 5 12 1 66.73 -54.41 121.95 o -5 13 1 148.98 -86.45 116.93 o -4 13 1 221.20 242.36 140.09 o -3 13 1 3.42 -88.76 97.64 o -2 13 1 95.13 111.92 103.04 o -1 13 1 95.68 135.07 115.77 o 0 13 1 290.27 209.30 58.38 o 1 13 1 336.55 441.49 72.17 o 2 13 1 8.08 -99.18 108.06 o 3 13 1 265.30 258.18 149.35 o 4 13 1 182.81 177.91 65.61 o -4 14 1 15.88 0.00 139.70 o -3 14 1 124.01 214.18 75.64 o -2 14 1 237.21 41.29 127.74 o -1 14 1 71.85 94.94 116.16 o 0 14 1 58.14 121.52 82.18 o 1 14 1 147.31 -67.54 137.00 o 2 14 1 60.59 113.07 75.25 o 3 14 1 88.18 185.24 116.55 o -2 15 1 8.35 118.86 69.85 o -1 15 1 61.24 119.63 128.90 o 0 15 1 137.19 166.30 54.42 o 1 15 1 6.20 89.53 89.53 o -10 0 2 173.73 194.50 67.92 o -9 0 2 165.84 69.85 85.67 o -8 0 2 118.53 -79.11 99.18 o -7 0 2 146.84 150.12 55.96 o -6 0 2 130.84 169.42 45.15 o -5 0 2 2721.38 2694.85 76.41 o -4 0 2 2626.92 2386.89 63.29 o -3 0 2 955.47 963.63 43.61 o -2 0 2 10470.32 10785.96 108.06 o -1 0 2 4065.20 4212.27 57.50 o 0 0 2 7058.17 7017.98 121.76 o 1 0 2 447.37 488.18 36.28 o 2 0 2 39.94 -15.44 55.19 o 3 0 2 6509.29 6704.90 106.51 o 4 0 2 1865.73 1825.77 69.08 o 5 0 2 10.09 -60.59 73.32 o 6 0 2 276.64 214.18 54.03 o 7 0 2 135.16 120.79 50.55 o 8 0 2 98.38 12.35 114.62 o 9 0 2 7.22 -43.61 97.64 o -10 1 2 5.12 68.31 128.51 o -9 1 2 134.06 116.55 88.76 o -8 1 2 325.25 168.65 87.22 o -7 1 2 774.14 832.03 67.15 o -6 1 2 266.52 110.37 80.66 o -5 1 2 845.03 587.75 45.92 o -4 1 2 2438.70 2529.68 65.99 o -3 1 2 1738.65 1662.14 50.17 o -2 1 2 6863.96 7066.12 81.81 o -1 1 2 3286.61 3233.20 54.80 o 0 1 2 1816.75 1829.94 42.06 o 1 1 2 2208.56 2542.80 57.12 o 2 1 2 1275.65 1349.16 50.17 o 3 1 2 235.17 240.04 37.82 o 4 1 2 247.89 258.56 41.29 o 5 1 2 274.76 317.99 45.15 o 6 1 2 139.28 -18.14 105.74 o 7 1 2 252.34 274.00 52.87 o 8 1 2 26.84 -37.43 99.57 o 9 1 2 114.56 279.40 69.08 o -10 2 2 257.13 150.89 120.41 o -9 2 2 35.42 -23.54 84.90 o -8 2 2 294.32 140.86 96.48 o -7 2 2 99.65 16.98 93.78 o -6 2 2 357.66 339.22 47.85 o -5 2 2 3214.59 3281.44 84.13 o -4 2 2 408.75 378.58 37.43 o -3 2 2 3498.96 3259.83 67.54 o -2 2 2 6941.71 6985.07 86.45 o -1 2 2 1282.76 1320.60 43.99 o 0 2 2 2809.22 2545.30 60.01 o 1 2 2 140.38 94.55 59.82 o 2 2 2 3002.42 2715.69 67.54 o 3 2 2 2113.15 1991.32 64.83 o 4 2 2 759.28 899.18 57.12 o 5 2 2 95.91 0.00 89.15 o 6 2 2 20.14 9.26 81.81 o 7 2 2 380.60 382.83 61.75 o 8 2 2 190.09 271.68 62.13 o 9 2 2 3.57 -14.66 101.50 o -10 3 2 24.14 69.46 82.20 o -9 3 2 222.24 223.45 63.68 o -8 3 2 235.49 287.89 55.19 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