#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011853.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_2011853_Fobs loop_ _publ_author_name 'Hubin, Timothy J.' 'Tyryshkin, Nickolay' 'Alcock, Nathaniel W.' 'Busch, Daryle H.' _publ_section_title ; trans-Dioxocyclam (1,4,8,11-tetraazacyclotetradecane-2,9-dione) dihydrate and its Ni^II^ complex ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 359 _journal_page_last 362 _journal_volume 57 _journal_year 2001 _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 112.205 _cell_angle_gamma 90.000 _cell_length_a 20.8606 _cell_length_b 7.3385 _cell_length_c 9.6130 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bm1440IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' t283 in C2/c from Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.56 _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 4 0 0 446.05 686.37 46.40 o 6 0 0 1373.83 992.22 145.36 o 8 0 0 24129.27 23129.95 298.33 o 10 0 0 5238.04 4991.24 123.08 o 12 0 0 11999.52 11974.14 206.99 o 14 0 0 1306.54 1364.71 106.27 o 16 0 0 209.72 250.64 110.03 o 18 0 0 365.98 511.77 197.26 o 20 0 0 2039.55 2296.08 272.09 o 22 0 0 572.37 729.72 244.85 o 1 1 0 83.89 9.15 23.45 o 3 1 0 1495.35 2161.81 47.90 o 5 1 0 4699.03 5318.84 96.18 o 7 1 0 1561.38 1842.61 67.87 o 9 1 0 596.55 703.23 48.19 o 11 1 0 696.91 676.43 50.90 o 13 1 0 377.46 350.37 56.78 o 15 1 0 785.40 679.76 80.10 o 17 1 0 1784.55 1953.40 143.60 o 19 1 0 72.38 26.06 183.12 o 21 1 0 7.70 -39.53 159.66 o 0 2 0 2305.04 2554.38 150.01 o 2 2 0 270.46 254.78 45.82 o 4 2 0 3312.01 3527.47 84.58 o 6 2 0 5242.86 5999.08 156.03 o 8 2 0 10205.88 10345.05 148.98 o 10 2 0 2784.75 2964.67 89.45 o 12 2 0 3672.74 3499.19 130.82 o 14 2 0 4009.86 4051.85 152.46 o 16 2 0 4085.37 4307.46 183.04 o 18 2 0 1535.47 1363.00 183.49 o 20 2 0 1153.42 1376.49 208.63 o 22 2 0 478.70 602.91 285.54 o 1 3 0 3120.72 4032.05 119.31 o 3 3 0 434.81 570.05 64.18 o 5 3 0 2534.99 3281.53 128.38 o 7 3 0 19.44 57.06 42.21 o 9 3 0 270.69 309.32 60.29 o 11 3 0 897.84 701.82 72.86 o 13 3 0 586.34 607.33 104.28 o 15 3 0 80.73 87.64 94.31 o 17 3 0 88.29 -92.06 90.55 o 19 3 0 876.69 1050.92 147.09 o 21 3 0 0.06 111.92 156.04 o 0 4 0 6955.67 7878.68 306.93 o 4 4 0 1443.62 1634.74 95.20 o 6 4 0 5427.17 5703.11 166.68 o 8 4 0 1215.20 1212.62 105.08 o 10 4 0 3303.20 3292.51 144.09 o 12 4 0 2008.14 2009.27 155.61 o 14 4 0 2277.80 2347.03 149.61 o 16 4 0 211.79 -48.70 89.22 o 18 4 0 619.78 565.88 145.41 o 20 4 0 1278.98 1243.89 215.19 o 1 5 0 62.63 6.78 53.43 o 3 5 0 0.24 -121.83 81.22 o 5 5 0 42.69 -21.23 66.69 o 7 5 0 9.39 -48.43 73.32 o 9 5 0 223.60 185.01 95.14 o 11 5 0 1150.72 1038.37 160.77 o 13 5 0 0.96 107.68 109.13 o 15 5 0 380.31 106.59 119.46 o 17 5 0 33.02 -10.19 139.23 o 0 6 0 322.11 463.63 128.20 o 2 6 0 2598.41 2767.87 164.31 o 4 6 0 3449.42 3519.93 164.02 o 6 6 0 8681.46 8437.99 257.92 o 8 6 0 1059.60 624.98 118.02 o 10 6 0 517.79 615.42 145.96 o 12 6 0 914.08 976.73 197.60 o 14 6 0 2069.74 2198.54 219.60 o 16 6 0 389.97 137.53 164.74 o 1 7 0 79.24 54.66 88.55 o 3 7 0 122.19 214.45 106.05 o 5 7 0 116.07 94.94 100.20 o 7 7 0 114.99 286.59 130.32 o 9 7 0 57.30 -36.69 150.40 o 11 7 0 290.53 339.15 213.48 o 13 7 0 14.99 20.89 181.07 o 0 8 0 202.39 226.57 362.45 o 2 8 0 285.14 -41.38 145.38 o 4 8 0 837.68 639.67 237.61 o 6 8 0 520.60 368.75 169.15 o 8 8 0 424.95 490.74 225.19 o -23 1 1 884.17 1107.90 226.11 o -21 1 1 1333.00 1601.83 224.92 o -19 1 1 1081.66 1230.79 146.74 o -17 1 1 15.06 73.07 109.01 o -15 1 1 4816.77 4671.79 143.89 o -13 1 1 5951.45 5725.12 142.94 o -11 1 1 4117.84 3652.82 84.77 o -9 1 1 142.31 257.09 41.51 o -7 1 1 7523.13 8736.12 196.63 o -5 1 1 2217.52 1614.51 52.95 o -3 1 1 24950.04 28423.65 393.11 o -1 1 1 23166.29 22373.15 375.31 o 1 1 1 4229.44 4450.94 71.64 o 3 1 1 347.92 285.75 25.47 o 5 1 1 24914.10 25336.06 248.76 o 7 1 1 8179.76 7884.24 111.01 o 9 1 1 1787.65 1391.13 55.70 o 11 1 1 5787.20 5819.08 116.39 o 13 1 1 6845.04 6912.53 197.52 o 15 1 1 1222.90 1037.64 118.78 o 17 1 1 441.34 440.12 133.52 o 19 1 1 2066.80 2383.21 255.37 o 21 1 1 1300.54 1497.40 310.03 o -22 2 1 241.11 446.76 217.12 o -20 2 1 11.27 146.49 132.13 o -18 2 1 28.42 120.58 124.20 o -16 2 1 202.62 209.50 140.87 o -14 2 1 591.70 624.30 70.09 o -12 2 1 674.15 538.79 60.81 o -10 2 1 211.05 288.71 58.34 o -8 2 1 75.78 120.98 48.23 o -6 2 1 2494.56 2761.96 103.09 o -4 2 1 2609.70 3291.65 97.42 o -2 2 1 544.98 508.35 49.04 o 0 2 1 3358.40 4429.69 102.23 o 2 2 1 2255.09 2927.66 150.82 o 4 2 1 79.65 103.26 33.72 o 6 2 1 5493.96 6000.63 164.63 o 8 2 1 5029.04 4989.05 148.81 o 10 2 1 9.55 104.18 41.00 o 12 2 1 119.04 125.39 55.66 o 14 2 1 150.30 132.15 82.75 o 16 2 1 44.37 104.73 113.32 o 18 2 1 60.66 44.26 179.84 o 20 2 1 23.59 -153.12 145.58 o -21 3 1 1235.37 1232.15 169.00 o -19 3 1 777.59 952.60 145.22 o -17 3 1 2416.84 2389.28 159.38 o -15 3 1 4140.34 3877.44 152.32 o -13 3 1 6584.45 5641.80 244.00 o -11 3 1 6194.13 6068.39 151.33 o -9 3 1 9784.63 10763.49 352.27 o -7 3 1 4550.82 4966.67 186.22 o -5 3 1 7473.14 8393.31 181.01 o -3 3 1 9851.11 11944.32 272.89 o 1 3 1 4551.53 4507.42 121.09 o 3 3 1 2124.92 2561.86 87.09 o 5 3 1 1323.77 1339.49 86.01 o 7 3 1 4005.57 3990.34 97.78 o 9 3 1 4679.16 4511.21 119.51 o 11 3 1 3148.73 2988.98 142.96 o 13 3 1 2900.40 2760.29 146.38 o 15 3 1 1118.14 1094.42 124.35 o 17 3 1 559.37 581.86 226.57 o 19 3 1 656.28 710.74 167.28 o -20 4 1 7.86 64.58 176.85 o -18 4 1 29.44 124.53 101.88 o -16 4 1 481.91 544.68 101.39 o -14 4 1 235.07 85.21 67.48 o -12 4 1 355.55 347.25 90.91 o -10 4 1 0.01 58.80 66.07 o -8 4 1 1023.08 1281.29 138.46 o -6 4 1 276.82 318.72 82.30 o -4 4 1 1360.60 1633.46 89.94 o -2 4 1 1388.34 1354.36 94.92 o 0 4 1 1664.10 1881.53 139.19 o 2 4 1 6229.77 6685.64 172.96 o 4 4 1 5.66 225.65 66.13 o 6 4 1 30.06 60.60 121.05 o 8 4 1 102.15 61.78 65.92 o 10 4 1 472.86 631.64 110.59 o 12 4 1 858.47 638.21 113.33 o 14 4 1 552.92 587.69 114.88 o 16 4 1 49.20 1.12 99.59 o 18 4 1 127.29 282.38 163.11 o -19 5 1 324.00 554.35 224.68 o -17 5 1 777.81 773.92 199.73 o -15 5 1 496.00 443.32 153.36 o -13 5 1 498.63 474.71 126.60 o -11 5 1 264.71 156.25 151.34 o -9 5 1 3125.17 3088.85 168.75 o -7 5 1 4454.69 5010.15 477.06 o -5 5 1 2874.73 3225.75 151.24 o -3 5 1 78.37 224.24 82.97 o -1 5 1 5814.93 5714.90 184.30 o 1 5 1 3659.29 4062.30 156.80 o 3 5 1 5481.54 6032.59 202.12 o 5 5 1 6307.18 6862.87 210.18 o 7 5 1 4464.64 4402.95 304.87 o 9 5 1 614.13 519.66 130.53 o 11 5 1 682.33 769.89 158.21 o 13 5 1 1234.18 1216.95 181.33 o 15 5 1 952.22 965.72 132.92 o 17 5 1 1577.36 1900.45 162.12 o -14 6 1 155.65 240.02 170.71 o -12 6 1 39.44 71.52 93.92 o -10 6 1 113.89 -31.64 103.14 o -8 6 1 383.60 159.89 109.36 o -6 6 1 180.90 253.91 101.04 o -4 6 1 94.18 178.95 89.04 o -2 6 1 264.43 379.59 96.64 o 0 6 1 0.03 82.13 74.79 o 2 6 1 4.98 146.71 107.56 o 4 6 1 32.91 302.45 87.92 o 6 6 1 354.59 419.61 104.85 o 8 6 1 349.28 325.98 154.23 o 10 6 1 124.83 113.51 127.28 o 12 6 1 28.49 147.57 157.55 o 14 6 1 3.63 -26.73 156.96 o -13 7 1 686.01 675.93 280.03 o -11 7 1 855.21 991.47 274.51 o -9 7 1 2560.61 2224.15 196.23 o -7 7 1 2138.78 2096.91 231.18 o -5 7 1 538.94 427.49 173.34 o -3 7 1 280.50 306.21 127.64 o -1 7 1 1666.89 1661.55 161.71 o 1 7 1 1479.01 1546.38 160.88 o 3 7 1 529.61 416.51 167.30 o 5 7 1 257.27 218.83 97.25 o 7 7 1 976.17 812.18 156.69 o 9 7 1 1289.95 1091.05 180.38 o 11 7 1 1596.74 1368.85 229.94 o -8 8 1 38.56 294.27 190.99 o -6 8 1 416.08 47.89 174.15 o -4 8 1 29.78 -14.34 147.69 o -2 8 1 12.76 -35.39 116.64 o 0 8 1 26.73 122.18 131.64 o 2 8 1 157.03 145.54 146.14 o 4 8 1 23.87 204.53 164.33 o 6 8 1 39.71 -48.24 201.05 o 8 8 1 176.64 14.27 148.12 o -24 0 2 626.19 1423.24 519.70 o -22 0 2 2000.33 1432.55 310.37 o -20 0 2 1367.78 1560.50 203.81 o -18 0 2 2452.00 2354.97 170.51 o -16 0 2 7107.71 7777.68 282.69 o -14 0 2 8326.45 7045.28 383.14 o -12 0 2 89.36 200.13 106.73 o -10 0 2 103.21 231.10 60.21 o -8 0 2 12948.03 11233.63 501.43 o -6 0 2 3080.54 2794.66 63.71 o -4 0 2 2336.42 2150.33 61.58 o -2 0 2 39086.53 39752.72 770.07 o 0 0 2 26713.88 30506.48 927.50 o 2 0 2 398.12 441.11 91.73 o 4 0 2 6287.70 6563.47 141.31 o 6 0 2 2177.31 1696.43 70.18 o 8 0 2 11626.23 11475.05 640.97 o 10 0 2 7436.06 7193.61 172.77 o 12 0 2 2949.65 2343.35 124.65 o 14 0 2 2125.82 1894.32 273.47 o 16 0 2 52.60 231.40 243.82 o 18 0 2 2044.02 3279.62 474.87 o 20 0 2 1850.05 2069.16 321.06 o -23 1 2 48.65 -69.39 148.85 o -21 1 2 0.03 26.41 110.65 o -19 1 2 750.21 753.17 101.79 o -17 1 2 189.19 156.30 59.34 o -15 1 2 29.34 88.53 65.77 o -13 1 2 467.98 504.23 65.74 o -11 1 2 2769.26 2490.13 97.86 o -9 1 2 1361.71 1477.46 80.86 o -7 1 2 1620.98 1540.48 62.27 o -5 1 2 0.13 -33.18 26.99 o -3 1 2 28778.57 27537.55 280.85 o -1 1 2 20005.15 18621.09 235.05 o 1 1 2 2592.28 2456.18 92.98 o 3 1 2 1963.47 2178.80 84.07 o 5 1 2 2119.87 1770.89 67.87 o 7 1 2 651.64 807.98 50.17 o 9 1 2 897.38 990.26 76.45 o 11 1 2 462.88 463.06 72.53 o 13 1 2 316.87 150.39 69.65 o 15 1 2 162.40 383.68 122.49 o 17 1 2 3.79 46.67 113.97 o 19 1 2 145.38 513.29 193.61 o -22 2 2 494.29 829.72 143.41 o -20 2 2 65.07 81.34 99.38 o -18 2 2 708.90 669.50 105.62 o -16 2 2 3943.37 4004.96 149.55 o -14 2 2 4850.43 4841.71 138.98 o -12 2 2 3088.53 2863.42 108.36 o -10 2 2 5386.69 5139.94 285.91 o -8 2 2 14178.18 13467.54 334.25 o -6 2 2 11309.48 12816.34 209.72 o -4 2 2 7711.75 8324.64 128.77 o -2 2 2 4989.12 5039.74 93.45 o 0 2 2 6581.54 7046.26 121.32 o 2 2 2 4512.84 4783.81 230.38 o 4 2 2 5440.50 5061.33 118.07 o 6 2 2 4828.85 4753.42 156.04 o 8 2 2 5026.13 3965.75 89.15 o 10 2 2 3369.23 3149.54 114.72 o 12 2 2 4889.00 4779.43 156.81 o 14 2 2 3235.81 2843.35 368.48 o 16 2 2 3084.34 3701.21 284.34 o 18 2 2 2120.17 2137.49 226.68 o 20 2 2 1066.67 1387.11 258.47 o -21 3 2 24.20 -123.19 113.45 o -19 3 2 153.35 172.91 126.10 o -17 3 2 118.51 96.95 75.80 o -15 3 2 150.43 80.27 86.49 o -13 3 2 39.55 40.34 59.51 o -11 3 2 7.46 8.60 55.09 o -9 3 2 264.34 231.79 59.59 o -7 3 2 10.53 33.67 57.83 o -5 3 2 4558.46 5458.64 135.80 o -3 3 2 2536.11 2986.06 107.48 o -1 3 2 109.86 179.77 50.58 o 1 3 2 1123.66 1246.54 68.17 o 3 3 2 1749.26 1352.10 72.92 o 5 3 2 196.67 211.34 48.24 o 7 3 2 85.75 64.43 60.08 o 9 3 2 663.77 568.38 70.59 o 11 3 2 88.62 170.40 105.92 o 13 3 2 550.33 282.59 76.80 o 15 3 2 13.07 -79.66 93.87 o 17 3 2 1.19 -24.16 132.13 o 19 3 2 164.85 278.90 155.99 o -20 4 2 1342.21 1376.16 150.50 o -18 4 2 855.64 1018.63 122.03 o -16 4 2 1686.89 1759.92 121.08 o -14 4 2 580.95 567.77 100.24 o -12 4 2 1059.63 833.55 135.91 o -10 4 2 2594.86 2812.74 135.97 o -8 4 2 3065.71 3215.60 141.09 o -6 4 2 1638.40 1622.57 98.52 o -4 4 2 3934.89 4558.12 148.77 o -2 4 2 9865.91 10231.95 195.09 o 0 4 2 3655.26 3990.02 188.50 o 2 4 2 4547.88 4343.01 141.96 o 4 4 2 4501.34 5223.60 326.88 o 6 4 2 7182.10 6661.62 232.50 o 8 4 2 1819.38 1810.74 103.36 o 10 4 2 3628.07 3342.74 142.37 o 12 4 2 1526.76 1333.52 111.59 o 14 4 2 1092.98 1246.90 133.64 o 16 4 2 131.29 262.99 163.82 o 18 4 2 1075.39 1141.07 203.89 o -19 5 2 14.48 33.26 170.02 o -17 5 2 418.78 463.57 171.18 o -15 5 2 121.83 210.24 98.51 o -13 5 2 143.38 181.65 97.81 o -11 5 2 190.86 316.56 198.09 o -9 5 2 391.91 303.23 104.31 o -7 5 2 537.92 599.74 111.03 o -5 5 2 489.72 476.79 88.16 o -3 5 2 22.71 29.69 165.02 o -1 5 2 1635.83 1732.20 110.35 o 1 5 2 118.74 70.56 77.48 o 3 5 2 1907.61 1900.64 228.19 o 5 5 2 817.95 794.26 157.54 o 7 5 2 136.55 149.67 139.32 o 9 5 2 25.73 145.77 123.25 o 11 5 2 0.37 64.24 142.38 o 13 5 2 4.86 -38.93 147.26 o 15 5 2 3.81 40.32 128.26 o -16 6 2 446.15 509.36 294.86 o -14 6 2 1223.83 1259.97 192.22 o -12 6 2 1843.16 1717.67 174.03 o -10 6 2 2755.01 2903.00 216.91 o -8 6 2 2442.41 2122.89 161.98 o -6 6 2 1022.81 1119.26 165.56 o -4 6 2 908.54 1080.66 165.68 o -2 6 2 2742.22 3050.27 211.02 o 0 6 2 681.08 821.67 115.92 o 2 6 2 1128.89 1069.44 141.82 o 4 6 2 2984.94 3042.55 158.00 o 6 6 2 2262.64 2284.96 277.27 o 8 6 2 51.11 2.89 112.82 o 10 6 2 273.38 267.99 171.05 o 12 6 2 1174.78 1066.12 332.10 o 14 6 2 1464.07 1969.18 388.49 o -13 7 2 1.68 113.06 136.68 o -11 7 2 0.14 46.68 140.56 o -9 7 2 33.58 74.24 125.02 o -7 7 2 199.79 36.95 123.04 o -5 7 2 184.10 -95.79 148.08 o -3 7 2 6.60 190.36 219.68 o -1 7 2 2.12 59.46 108.15 o 1 7 2 0.34 -16.46 128.30 o 3 7 2 312.15 183.11 125.19 o 5 7 2 5.64 -10.28 174.84 o 7 7 2 28.03 10.70 139.15 o 9 7 2 67.64 -13.79 186.91 o 11 7 2 1.26 26.93 127.16 o -8 8 2 505.90 661.06 199.52 o -6 8 2 764.54 473.85 193.16 o -4 8 2 1105.89 1129.03 168.43 o -2 8 2 874.82 923.69 156.35 o 0 8 2 672.90 658.52 158.59 o 2 8 2 735.19 599.47 206.37 o 4 8 2 1254.53 1246.94 219.66 o 6 8 2 952.00 817.21 215.98 o -23 1 3 698.20 945.59 172.03 o -21 1 3 1041.33 956.47 115.22 o -19 1 3 1598.13 1690.81 98.80 o -17 1 3 2336.76 2203.07 106.91 o -15 1 3 4840.22 4813.67 235.76 o -13 1 3 1249.86 1140.26 104.03 o -11 1 3 5917.71 5337.69 263.04 o -9 1 3 4884.23 4362.55 107.59 o -7 1 3 7233.02 6511.89 447.14 o -5 1 3 3909.55 3923.90 84.28 o -3 1 3 48648.50 54757.76 624.17 o -1 1 3 4441.94 3818.38 110.55 o 1 1 3 1476.43 1472.11 43.62 o 3 1 3 4291.51 4254.32 137.38 o 5 1 3 30361.76 29950.77 457.59 o 7 1 3 5314.75 4930.89 121.08 o 9 1 3 4169.34 3911.69 119.09 o 11 1 3 1184.54 1289.85 157.22 o 13 1 3 2078.32 2152.67 122.46 o 15 1 3 1121.73 1306.04 170.02 o 17 1 3 2293.69 2862.17 214.38 o 19 1 3 444.92 409.55 171.90 o -22 2 3 2.71 70.29 159.02 o -20 2 3 370.13 291.85 87.95 o -18 2 3 397.08 422.35 97.71 o -16 2 3 274.89 383.66 87.78 o -14 2 3 66.38 28.55 89.90 o -12 2 3 356.07 343.90 62.20 o -10 2 3 142.91 168.89 49.13 o -8 2 3 3445.70 3238.56 92.89 o -6 2 3 1350.13 1596.05 63.18 o -4 2 3 238.16 192.02 32.43 o 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