#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:31:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180787 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011852.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_2011852_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.037 _cell_angle_beta 88.727 _cell_angle_gamma 79.806 _cell_length_a 4.8690 _cell_length_b 7.5300 _cell_length_c 9.1500 _exptl_crystal_F_000 144.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bm1440Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t248a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 49.32 _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' 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 47.01 35.78 1.60 o 2 0 0 685.88 693.27 14.75 o 4 0 0 11.64 11.30 1.92 o 5 0 0 14.51 12.37 2.50 o -5 1 0 25.74 34.63 3.24 o -4 1 0 10.39 8.17 2.21 o -3 1 0 3.43 4.45 1.35 o -2 1 0 319.06 359.82 8.88 o -1 1 0 496.00 430.67 6.52 o 0 1 0 43.25 44.11 1.13 o 1 1 0 484.39 420.52 5.31 o 2 1 0 317.09 286.72 7.17 o 3 1 0 3.47 2.47 1.29 o 4 1 0 43.05 38.96 2.96 o 5 1 0 34.96 40.28 3.68 o -5 2 0 1.12 4.26 2.41 o -4 2 0 32.03 28.32 2.88 o -3 2 0 117.62 123.20 5.00 o -2 2 0 5.88 8.82 1.43 o -1 2 0 5.96 5.86 0.71 o 0 2 0 1105.37 1033.24 11.33 o 1 2 0 8.30 6.90 0.62 o 2 2 0 184.63 206.68 3.81 o 3 2 0 54.28 51.38 1.75 o 4 2 0 115.71 111.03 4.93 o 5 2 0 7.49 8.63 2.06 o -5 3 0 11.72 16.49 3.25 o -4 3 0 1.94 0.54 1.48 o -3 3 0 23.76 22.25 2.31 o -2 3 0 1.41 2.63 1.41 o -1 3 0 296.46 297.38 10.16 o 0 3 0 3.50 3.04 0.42 o 1 3 0 419.55 416.13 5.33 o 2 3 0 170.55 186.64 3.64 o 3 3 0 183.74 176.27 6.02 o 4 3 0 16.42 13.76 2.04 o 5 3 0 0.19 0.68 1.85 o -4 4 0 0.50 -0.79 1.95 o -2 4 0 55.88 60.10 2.42 o -1 4 0 276.22 266.28 5.34 o 0 4 0 2.05 1.83 0.72 o 1 4 0 3.18 4.75 0.78 o 2 4 0 26.81 23.79 1.70 o 3 4 0 0.14 1.26 1.38 o 4 4 0 0.94 2.02 1.57 o 5 4 0 19.13 16.01 2.61 o -4 5 0 0.97 2.52 2.47 o -3 5 0 61.34 61.73 4.10 o -2 5 0 4.51 4.66 1.52 o -1 5 0 72.15 70.33 2.58 o 0 5 0 33.76 31.99 1.65 o 1 5 0 0.03 -0.01 0.91 o 2 5 0 21.21 17.36 2.04 o 3 5 0 36.17 36.59 2.91 o 4 5 0 66.32 71.58 4.22 o 5 5 0 3.33 4.01 2.26 o -3 6 0 0.48 0.87 2.37 o -2 6 0 0.05 -0.52 1.33 o -1 6 0 1.61 0.88 1.21 o 0 6 0 4.75 4.90 1.03 o 1 6 0 228.82 249.65 5.49 o 2 6 0 11.86 13.62 2.10 o 4 6 0 43.15 38.40 3.07 o -2 7 0 17.02 13.63 2.55 o -1 7 0 22.72 23.07 1.90 o 0 7 0 1.72 2.72 1.27 o 1 7 0 108.47 114.73 5.68 o 2 7 0 19.02 17.36 2.35 o 3 7 0 7.08 7.43 2.08 o 4 7 0 16.20 14.12 2.65 o -1 8 0 0.99 0.38 2.20 o 0 8 0 0.02 1.32 1.65 o 1 8 0 36.40 31.42 2.87 o 2 8 0 11.53 9.87 2.19 o 3 8 0 24.37 21.55 3.10 o -3 -8 1 15.73 17.68 3.25 o 0 -8 1 0.17 -1.42 1.89 o 1 -8 1 1.90 4.07 2.48 o -4 -7 1 3.17 5.68 2.42 o -3 -7 1 42.10 46.74 4.08 o -2 -7 1 1.59 1.53 1.61 o -1 -7 1 5.89 4.88 1.98 o 0 -7 1 9.52 10.73 1.69 o 1 -7 1 16.91 13.97 2.29 o 2 -7 1 14.42 10.14 2.27 o -4 -6 1 11.18 8.62 2.21 o -3 -6 1 37.40 48.01 3.50 o -2 -6 1 39.60 42.92 3.50 o -1 -6 1 47.59 53.70 3.53 o 0 -6 1 67.44 75.96 2.76 o 1 -6 1 0.34 1.28 1.48 o 2 -6 1 62.49 60.54 3.75 o 3 -6 1 0.14 -0.50 2.18 o -5 -5 1 0.21 0.16 1.95 o -4 -5 1 51.15 55.63 3.83 o -3 -5 1 10.77 8.26 1.64 o -2 -5 1 0.38 -0.97 0.81 o -1 -5 1 23.34 23.52 2.51 o 0 -5 1 68.42 75.27 3.04 o 1 -5 1 8.65 7.93 1.63 o 2 -5 1 0.88 2.09 1.71 o 3 -5 1 9.39 9.46 2.22 o 4 -5 1 2.71 2.93 2.42 o -5 -4 1 75.02 80.29 4.74 o -4 -4 1 42.67 42.06 3.40 o -3 -4 1 149.30 169.55 4.45 o -2 -4 1 63.80 75.08 2.45 o -1 -4 1 103.20 112.52 5.54 o 0 -4 1 189.47 183.40 2.96 o 1 -4 1 4.03 2.53 1.22 o 2 -4 1 17.41 16.78 1.96 o 3 -4 1 1.68 1.15 1.65 o 4 -4 1 28.85 26.59 3.16 o -5 -3 1 0.25 0.54 1.87 o -4 -3 1 362.83 457.92 12.91 o -3 -3 1 21.76 24.26 1.53 o -2 -3 1 29.91 31.29 1.15 o -1 -3 1 308.80 299.76 4.06 o 0 -3 1 166.10 165.04 3.65 o 1 -3 1 3.11 2.47 1.07 o 2 -3 1 17.52 23.33 2.17 o 3 -3 1 19.88 15.20 2.18 o 4 -3 1 28.27 32.58 3.37 o -5 -2 1 15.13 14.74 2.36 o -4 -2 1 0.44 0.25 1.40 o -3 -2 1 10.72 8.76 1.03 o -2 -2 1 0.21 0.70 0.63 o -1 -2 1 485.39 436.95 5.27 o 0 -2 1 1378.84 1279.36 17.23 o 1 -2 1 416.66 411.47 6.76 o 2 -2 1 6.98 8.71 1.42 o 3 -2 1 31.32 37.23 2.68 o 4 -2 1 3.05 3.10 1.83 o 5 -2 1 28.44 28.63 3.65 o -5 -1 1 32.11 33.12 3.49 o -4 -1 1 210.36 216.07 7.56 o -3 -1 1 92.72 121.20 5.13 o -2 -1 1 55.12 61.80 2.07 o -1 -1 1 320.60 293.72 5.50 o 0 -1 1 19.79 17.64 1.12 o 1 -1 1 501.77 484.58 10.33 o 2 -1 1 55.98 62.59 2.90 o 3 -1 1 47.32 49.87 2.97 o 4 -1 1 0.74 2.98 1.92 o 5 -1 1 8.27 11.70 2.75 o -5 0 1 5.22 6.02 2.09 o -4 0 1 26.64 23.30 2.37 o -3 0 1 35.32 35.34 2.35 o -2 0 1 510.74 475.65 7.60 o -1 0 1 346.49 335.98 4.17 o 0 0 1 375.65 392.94 7.75 o 1 0 1 368.28 299.68 6.63 o 3 0 1 611.18 610.53 14.22 o 4 0 1 8.84 5.19 1.61 o 5 0 1 0.42 0.90 2.04 o -5 1 1 19.72 21.17 2.81 o -4 1 1 21.72 22.86 2.44 o -3 1 1 70.47 66.58 3.55 o -2 1 1 184.63 195.10 3.18 o -1 1 1 797.04 727.92 8.36 o 0 1 1 44.28 39.72 1.07 o 1 1 1 2432.68 2160.99 28.16 o 2 1 1 16.17 17.21 1.51 o 3 1 1 236.63 231.38 6.99 o 4 1 1 1.81 2.08 1.64 o 5 1 1 11.16 8.78 2.13 o -5 2 1 11.13 12.58 2.61 o -4 2 1 11.34 9.05 2.26 o -3 2 1 28.85 29.95 2.45 o -2 2 1 4.75 4.89 0.86 o -1 2 1 984.71 964.13 10.96 o 0 2 1 1449.61 1316.24 17.69 o 1 2 1 38.76 38.05 1.29 o 2 2 1 0.54 0.16 0.56 o 3 2 1 47.76 53.28 1.90 o 4 2 1 5.74 4.81 1.47 o 5 2 1 20.69 17.91 2.37 o -5 3 1 0.25 -2.70 2.02 o -4 3 1 17.30 20.05 2.48 o -3 3 1 163.29 164.07 6.15 o -2 3 1 4.83 3.79 0.93 o -1 3 1 150.92 140.12 2.64 o 0 3 1 373.81 350.18 16.28 o 1 3 1 78.06 77.74 2.31 o 2 3 1 204.46 244.23 4.67 o 3 3 1 4.82 4.06 1.19 o 4 3 1 0.75 -1.28 1.29 o 5 3 1 77.47 80.40 4.48 o -4 4 1 11.64 10.79 2.39 o -3 4 1 35.04 39.04 3.01 o -2 4 1 38.19 37.72 1.84 o -1 4 1 93.61 92.89 2.83 o 0 4 1 117.19 118.00 3.05 o 1 4 1 16.08 17.36 1.28 o 2 4 1 21.71 17.64 1.19 o 3 4 1 2.85 1.62 1.26 o 4 4 1 13.93 14.95 2.16 o 5 4 1 0.04 -0.40 1.63 o -4 5 1 7.13 5.94 2.47 o -2 5 1 164.91 159.28 4.32 o -1 5 1 20.75 20.81 1.46 o 0 5 1 590.73 621.61 11.72 o 1 5 1 63.60 58.07 3.09 o 2 5 1 121.25 125.10 4.52 o 3 5 1 6.71 6.47 1.64 o 4 5 1 16.92 13.60 2.28 o 5 5 1 0.39 -0.18 1.68 o -3 6 1 2.09 2.88 1.99 o -2 6 1 37.78 31.13 1.95 o -1 6 1 113.65 99.15 4.35 o 0 6 1 52.03 53.60 2.31 o 1 6 1 7.20 8.94 1.26 o 2 6 1 7.02 6.70 1.85 o 3 6 1 4.33 5.78 2.10 o 4 6 1 20.92 19.74 2.49 o -2 7 1 2.94 2.73 1.61 o -1 7 1 24.13 22.05 1.82 o 0 7 1 0.26 -0.58 1.08 o 1 7 1 7.06 7.10 1.32 o 2 7 1 49.90 45.21 3.24 o 3 7 1 14.84 13.88 2.48 o 4 7 1 101.35 105.54 5.45 o -1 8 1 28.56 26.24 1.72 o 0 8 1 2.40 3.03 1.44 o 1 8 1 1.22 1.03 2.04 o 2 8 1 5.46 4.97 2.00 o 3 8 1 3.96 3.28 2.01 o -2 -8 2 6.65 6.19 2.73 o -1 -8 2 3.43 1.91 2.01 o 0 -8 2 0.02 -0.26 2.15 o 1 -8 2 2.47 1.28 2.33 o -3 -7 2 0.02 1.01 1.97 o -2 -7 2 2.83 1.88 2.41 o -1 -7 2 0.04 -0.08 1.60 o 0 -7 2 10.49 10.23 2.32 o 1 -7 2 40.06 39.01 3.45 o 2 -7 2 1.95 3.01 2.22 o -4 -6 2 5.76 5.67 2.28 o -3 -6 2 4.56 5.76 1.34 o -2 -6 2 2.05 2.44 1.70 o 1 -6 2 47.41 47.31 3.43 o 2 -6 2 47.19 41.34 3.25 o 3 -6 2 0.28 2.91 2.33 o -5 -5 2 1.90 0.82 1.93 o -4 -5 2 80.85 92.63 5.08 o -3 -5 2 4.27 3.07 1.40 o -2 -5 2 21.98 24.73 2.13 o -1 -5 2 152.40 146.46 5.01 o 0 -5 2 23.49 23.11 2.18 o 1 -5 2 25.81 22.98 2.25 o 2 -5 2 2.97 2.56 1.55 o 3 -5 2 1.66 0.68 2.13 o -5 -4 2 11.73 13.37 2.51 o -4 -4 2 18.19 19.35 2.64 o -3 -4 2 10.00 11.85 1.37 o -2 -4 2 153.30 172.49 4.25 o -1 -4 2 43.32 36.49 1.81 o 0 -4 2 3.93 4.59 0.76 o 1 -4 2 15.57 16.50 1.81 o 2 -4 2 0.49 0.85 1.64 o 3 -4 2 76.95 90.21 5.00 o 4 -4 2 0.14 0.22 2.03 o -5 -3 2 9.40 10.40 3.26 o -4 -3 2 198.42 216.19 5.51 o -3 -3 2 43.17 42.13 2.13 o -2 -3 2 4.46 5.45 0.92 o -1 -3 2 653.47 632.29 9.72 o 0 -3 2 0.44 -0.23 0.53 o 1 -3 2 206.43 201.46 6.11 o 2 -3 2 35.42 35.21 2.46 o 3 -3 2 24.02 26.63 2.66 o 4 -3 2 5.58 5.49 2.24 o -5 -2 2 43.80 37.73 3.18 o -4 -2 2 16.37 13.46 1.47 o -3 -2 2 476.25 537.34 16.26 o -2 -2 2 248.63 275.90 6.57 o -1 -2 2 855.30 918.77 13.92 o 0 -2 2 3.20 3.34 1.10 o 1 -2 2 28.37 24.75 1.61 o 2 -2 2 0.16 1.44 1.13 o 3 -2 2 94.66 95.87 4.50 o 4 -2 2 13.60 16.76 2.46 o 5 -2 2 34.24 35.51 3.94 o -5 -1 2 16.15 13.45 2.65 o -4 -1 2 27.09 26.72 2.63 o -3 -1 2 1.61 1.23 0.88 o -2 -1 2 281.76 304.95 5.62 o -1 -1 2 694.92 641.96 7.59 o 0 -1 2 522.25 479.76 9.83 o 1 -1 2 36.92 34.67 1.86 o 2 -1 2 187.09 182.16 5.48 o 3 -1 2 17.79 18.97 2.00 o 4 -1 2 11.34 9.63 2.03 o 5 -1 2 5.36 4.38 2.68 o -5 0 2 17.06 17.74 2.59 o -4 0 2 23.24 23.56 2.46 o -3 0 2 37.53 40.55 3.29 o -2 0 2 152.39 164.44 4.81 o -1 0 2 5.16 5.19 0.52 o 0 0 2 34.79 31.48 0.89 o 1 0 2 987.40 919.50 17.90 o 2 0 2 76.87 78.15 3.14 o 3 0 2 10.86 11.54 1.66 o 4 0 2 21.68 19.87 2.28 o 5 0 2 57.95 59.84 4.17 o -5 1 2 75.03 75.70 4.62 o -4 1 2 13.82 14.76 2.22 o -3 1 2 4.73 4.43 1.45 o -2 1 2 5.74 6.95 0.65 o -1 1 2 271.31 252.26 3.48 o 0 1 2 1557.44 1522.16 19.97 o 1 1 2 28.80 31.77 1.35 o 2 1 2 257.11 244.55 4.37 o 3 1 2 1.32 0.32 0.72 o 4 1 2 8.50 11.61 1.80 o 5 1 2 0.33 -0.48 1.71 o -5 2 2 0.11 1.62 2.37 o -4 2 2 92.11 91.15 4.88 o -3 2 2 51.29 49.04 2.06 o -2 2 2 45.45 42.76 1.36 o -1 2 2 23.34 27.77 0.96 o 0 2 2 74.47 76.40 1.91 o 1 2 2 82.36 86.96 2.10 o 2 2 2 140.50 146.80 3.18 o 3 2 2 0.90 1.91 1.07 o 4 2 2 55.12 48.72 2.16 o 5 2 2 18.48 14.74 2.31 o -4 3 2 33.77 29.47 3.02 o -3 3 2 69.11 64.10 2.49 o -2 3 2 28.13 33.22 1.66 o -1 3 2 358.07 364.53 6.07 o 0 3 2 1134.53 1241.82 17.36 o 1 3 2 54.10 49.24 1.69 o 2 3 2 20.90 23.53 1.24 o 3 3 2 1.66 2.04 0.79 o 4 3 2 107.61 101.05 4.63 o 5 3 2 0.00 -1.08 1.65 o -4 4 2 0.17 -1.63 1.38 o -3 4 2 37.98 38.37 2.05 o -2 4 2 64.27 66.26 2.51 o -1 4 2 234.58 219.10 3.71 o 0 4 2 365.42 373.50 4.92 o 1 4 2 162.35 177.80 4.05 o 2 4 2 85.56 101.30 4.23 o 3 4 2 43.97 51.16 2.09 o 4 4 2 1.35 -0.33 1.50 o 5 4 2 3.84 4.74 2.25 o -4 5 2 2.06 3.64 2.53 o -3 5 2 3.44 2.80 1.36 o -2 5 2 18.67 16.29 1.33 o -1 5 2 2.55 2.70 0.82 o 0 5 2 49.20 51.13 2.04 o 1 5 2 119.12 147.15 4.05 o 2 5 2 0.88 1.18 0.92 o 4 5 2 68.45 71.94 4.22 o 5 5 2 2.90 3.66 2.03 o -3 6 2 7.25 7.19 1.59 o -2 6 2 10.98 12.24 1.50 o -1 6 2 257.80 256.51 6.02 o 0 6 2 31.81 34.77 1.93 o 1 6 2 187.52 196.05 4.72 o 2 6 2 55.75 55.10 2.37 o 4 6 2 2.04 1.96 1.88 o -2 7 2 19.84 16.17 1.74 o -1 7 2 3.38 2.33 1.05 o 0 7 2 94.54 93.78 3.35 o 1 7 2 0.00 0.92 1.53 o 2 7 2 58.79 51.47 3.29 o 3 7 2 3.41 4.13 1.81 o 4 7 2 3.58 2.87 1.99 o -1 8 2 35.50 32.44 1.70 o 0 8 2 0.48 0.80 1.48 o 1 8 2 0.00 -0.68 1.19 o 2 8 2 9.41 11.37 2.51 o 3 8 2 4.83 6.01 2.10 o -2 -8 3 4.61 4.10 2.61 o -1 -8 3 41.17 50.17 4.00 o 0 -8 3 0.81 1.20 2.13 o -3 -7 3 1.71 1.38 2.37 o -2 -7 3 3.98 3.81 2.29 o -1 -7 3 25.76 27.18 2.78 o 0 -7 3 3.94 1.48 1.84 o 1 -7 3 29.24 30.03 3.24 o 2 -7 3 0.81 0.39 2.05 o -4 -6 3 8.51 7.81 1.72 o -3 -6 3 12.32 12.03 1.63 o -2 -6 3 6.27 7.41 2.03 o -1 -6 3 0.05 1.15 1.60 o 0 -6 3 2.66 0.12 1.46 o 1 -6 3 9.80 9.84 2.10 o 3 -6 3 81.18 88.72 5.79 o -4 -5 3 0.81 3.81 1.56 o -3 -5 3 1.87 1.24 1.07 o -2 -5 3 11.91 8.44 1.26 o -1 -5 3 37.82 38.06 1.83 o 0 -5 3 32.99 34.58 2.67 o 1 -5 3 110.52 123.86 5.39 o 2 -5 3 32.98 27.53 2.58 o 3 -5 3 41.66 43.17 3.92 o -5 -4 3 13.55 17.39 2.87 o -4 -4 3 18.21 18.91 1.85 o -3 -4 3 77.67 74.67 2.85 o -2 -4 3 59.07 53.40 3.05 o -1 -4 3 25.38 28.27 1.57 o 0 -4 3 65.47 68.09 3.40 o 1 -4 3 0.23 -0.22 1.04 o 2 -4 3 48.79 57.19 3.55 o 4 -4 3 11.97 11.09 2.80 o -5 -3 3 8.34 8.74 2.26 o -4 -3 3 22.92 26.79 1.97 o -3 -3 3 0.65 0.03 0.92 o -2 -3 3 92.99 95.30 2.87 o -1 -3 3 239.41 249.17 5.31 o 0 -3 3 4.19 3.53 1.05 o 1 -3 3 78.44 87.60 3.84 o 2 -3 3 3.96 3.33 1.41 o 3 -3 3 6.00 4.25 1.95 o 4 -3 3 76.85 74.43 4.55 o -5 -2 3 10.17 9.35 2.80 o -4 -2 3 51.83 54.92 3.06 o -3 -2 3 3.10 2.65 1.19 o -2 -2 3 97.13 97.51 2.81 o -1 -2 3 24.10 26.86 0.94 o 0 -2 3 39.31 40.65 2.07 o 1 -2 3 44.14 47.66 5.60 o 2 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