#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226964.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_2226964_Fobs loop_ _publ_author_name 'Shin, Jong Won' 'Rowthu, Sankara Rao' 'Ryoo, Jae Jeong' 'Min, Kil Sik' _publ_section_title ; trans-{1,8-Bis[(S)-1-phenylethyl]-1,3,6,8,10,13-hexaazacyclotetradecane}bis(thiocyanato-\kN)copper(II) ; _journal_coeditor_code JH2175 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m919 _journal_page_last m920 _journal_volume 66 _journal_year 2010 _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 99.952 _cell_angle_gamma 90.000 _cell_length_a 6.5976 _cell_length_b 14.7609 _cell_length_c 15.2847 _exptl_crystal_F_000 622.00 _reflns_d_resolution_high 0.7498 _[local]_cod_data_source_file jh2175Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CuS09-m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 162.44 _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 -19 0 17.51 15.65 14.47 o 2 -19 0 8.35 17.20 16.00 o 0 -18 0 539.63 596.61 64.43 o 1 -18 0 69.67 57.10 20.76 o 2 -18 0 11.17 18.77 14.51 o 3 -18 0 109.41 177.68 40.31 o 1 -17 0 53.90 62.38 15.74 o 2 -17 0 80.07 58.90 19.55 o 3 -17 0 128.51 157.07 29.75 o 4 -17 0 9.16 18.08 28.02 o 0 -16 0 13.25 11.77 11.70 o 1 -16 0 207.69 208.81 21.89 o 2 -16 0 774.53 803.53 41.73 o 3 -16 0 86.18 73.42 20.53 o 4 -16 0 4.83 16.66 14.59 o 5 -16 0 130.85 187.27 48.49 o 1 -15 0 125.00 126.63 18.65 o 2 -15 0 7.90 12.22 8.25 o 3 -15 0 12.32 11.54 11.14 o 4 -15 0 19.54 -6.10 17.80 o 5 -15 0 16.56 4.58 18.08 o 0 -14 0 223.80 251.28 25.43 o 1 -14 0 322.08 340.77 24.28 o 2 -14 0 517.77 532.24 31.18 o 3 -14 0 620.39 644.26 37.19 o 4 -14 0 206.59 204.56 39.49 o 5 -14 0 31.51 -1.93 13.76 o 6 -14 0 27.25 6.10 22.30 o 1 -13 0 1154.19 1144.56 34.43 o 2 -13 0 173.33 147.91 17.29 o 3 -13 0 229.36 268.04 22.77 o 4 -13 0 85.48 89.68 31.05 o 5 -13 0 19.87 4.48 19.45 o 6 -13 0 2.86 -1.83 19.12 o 0 -12 0 866.74 788.34 38.73 o 1 -12 0 731.92 713.55 26.00 o 2 -12 0 221.37 305.56 21.95 o 3 -12 0 6.94 11.80 7.45 o 4 -12 0 180.92 158.18 31.33 o 5 -12 0 356.20 379.29 51.92 o 6 -12 0 116.66 -13.04 13.91 o 1 -11 0 86.03 73.82 9.70 o 2 -11 0 55.64 56.21 11.39 o 3 -11 0 48.49 34.90 10.17 o 4 -11 0 28.47 72.87 24.94 o 5 -11 0 23.60 7.12 16.27 o 6 -11 0 12.32 -11.39 16.20 o 7 -11 0 17.17 7.93 22.32 o 0 -10 0 3215.71 3182.25 78.55 o 1 -10 0 268.02 243.69 13.94 o 2 -10 0 165.03 169.09 11.75 o 3 -10 0 1235.88 1332.86 43.25 o 4 -10 0 1694.71 1773.95 90.80 o 5 -10 0 43.86 34.96 17.67 o 6 -10 0 4.37 -10.17 12.69 o 7 -10 0 96.05 -4.58 19.78 o 1 -9 0 13.27 11.70 4.33 o 2 -9 0 271.36 245.48 13.17 o 3 -9 0 228.47 254.34 18.69 o 4 -9 0 107.06 172.85 30.77 o 5 -9 0 70.26 70.43 24.59 o 6 -9 0 189.08 156.35 38.34 o 7 -9 0 25.21 -4.53 14.87 o 0 -8 0 2769.69 2699.86 56.69 o 1 -8 0 1357.92 1243.26 27.09 o 2 -8 0 1962.51 1901.32 33.40 o 3 -8 0 2136.80 2008.50 48.26 o 4 -8 0 1125.23 1172.07 69.01 o 5 -8 0 227.45 266.35 38.34 o 6 -8 0 20.01 32.62 21.28 o 7 -8 0 46.62 -1.68 17.77 o 1 -7 0 6.76 10.73 3.76 o 2 -7 0 181.42 192.69 10.31 o 3 -7 0 13.43 13.22 3.77 o 4 -7 0 164.25 220.91 31.15 o 5 -7 0 294.24 280.89 37.43 o 6 -7 0 15.99 22.22 16.93 o 7 -7 0 14.44 1.02 17.42 o 8 -7 0 2.76 3.84 21.10 o 0 -6 0 5012.02 5058.38 67.66 o 1 -6 0 8300.07 8720.10 303.88 o 2 -6 0 3865.60 3912.13 55.30 o 3 -6 0 533.04 479.62 21.67 o 4 -6 0 150.20 185.26 26.39 o 5 -6 0 565.31 564.30 49.23 o 6 -6 0 479.30 522.52 53.12 o 7 -6 0 125.72 95.60 31.91 o 8 -6 0 16.62 -10.04 20.19 o 1 -5 0 717.54 795.29 17.02 o 2 -5 0 475.68 462.57 12.93 o 3 -5 0 4.56 16.36 3.95 o 4 -5 0 28.43 16.30 10.48 o 5 -5 0 81.22 86.02 23.42 o 6 -5 0 1.68 1.14 13.22 o 7 -5 0 6.10 -1.09 15.03 o 8 -5 0 12.13 -6.56 19.10 o 0 -4 0 3252.53 3324.68 44.91 o 1 -4 0 1215.20 1200.93 18.68 o 2 -4 0 1977.90 1951.50 40.71 o 3 -4 0 1937.58 1951.60 31.88 o 4 -4 0 1196.52 1092.13 58.15 o 5 -4 0 253.92 266.09 33.64 o 6 -4 0 61.12 120.07 30.97 o 7 -4 0 133.73 183.15 43.15 o 8 -4 0 30.99 2.82 18.36 o 1 -3 0 1632.61 1790.07 20.30 o 2 -3 0 651.89 602.60 16.57 o 3 -3 0 3367.81 3621.55 52.14 o 4 -3 0 33.49 48.87 16.04 o 5 -3 0 30.43 29.11 15.89 o 6 -3 0 28.11 41.98 20.27 o 7 -3 0 127.19 156.25 38.37 o 8 -3 0 2.67 0.89 18.51 o 0 -2 0 1148.19 1130.13 36.50 o 1 -2 0 10664.08 10901.16 124.61 o 2 -2 0 8409.07 8339.43 61.49 o 3 -2 0 2556.65 2603.07 45.37 o 4 -2 0 403.27 387.82 21.30 o 5 -2 0 571.53 613.86 30.32 o 6 -2 0 146.77 167.03 30.74 o 7 -2 0 0.09 5.44 17.67 o 8 -2 0 54.81 -6.36 15.89 o 1 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79.60 116.76 31.27 o 7 4 0 138.13 184.19 39.26 o 4 5 0 33.77 42.81 9.51 o 5 5 0 89.99 71.15 14.73 o 6 5 0 2.96 6.44 8.47 o 7 5 0 5.12 10.30 17.29 o 4 6 0 126.42 116.87 13.50 o 5 6 0 522.81 579.19 33.37 o 6 6 0 491.95 571.34 35.94 o 7 6 0 142.40 146.61 41.55 o 8 6 0 18.69 27.56 33.16 o 5 7 0 280.79 254.93 24.11 o 6 7 0 13.74 12.22 16.62 o 7 7 0 18.26 23.39 25.50 o 8 7 0 4.11 -5.09 25.71 o 5 8 0 232.17 297.97 26.97 o 6 8 0 16.10 14.51 10.47 o 7 8 0 38.56 53.70 29.93 o 5 9 0 64.56 47.74 15.43 o 6 9 0 180.24 197.83 28.62 o 7 9 0 21.74 15.76 23.43 o 5 10 0 40.03 36.50 13.42 o 6 10 0 13.79 19.79 16.43 o 7 10 0 101.02 78.61 23.69 o 4 11 0 31.62 32.83 21.16 o 5 11 0 22.96 21.27 13.54 o 6 11 0 9.62 1.78 13.21 o 7 11 0 15.63 8.47 15.54 o 4 12 0 190.85 169.49 20.44 o 5 12 0 358.08 405.71 35.30 o 6 12 0 108.98 5.73 12.16 o 4 13 0 81.61 61.12 19.65 o 5 13 0 22.01 -6.13 11.20 o 6 13 0 5.67 7.06 14.99 o 4 14 0 197.17 178.96 23.37 o 5 14 0 19.81 23.00 12.93 o 6 14 0 22.69 1.76 12.65 o 4 15 0 18.13 28.80 12.91 o 5 15 0 17.05 3.67 12.57 o 3 16 0 82.16 72.08 16.59 o 4 16 0 5.65 7.08 11.68 o 5 16 0 133.47 156.29 27.42 o 2 17 0 76.82 76.58 16.58 o 3 17 0 125.05 121.46 23.68 o 4 17 0 11.81 17.92 16.81 o 1 18 0 64.72 79.24 17.96 o 2 18 0 8.35 7.08 11.37 o 3 18 0 120.09 137.30 24.20 o 2 19 0 9.53 11.34 12.37 o -2 -19 1 13.02 -0.50 14.14 o -1 -19 1 92.43 138.86 30.83 o 0 -19 1 10.35 20.32 14.60 o 1 -19 1 7.94 14.62 14.23 o 2 -19 1 144.45 176.83 32.51 o -3 -18 1 13.43 60.39 22.69 o -2 -18 1 1.85 13.43 14.16 o -1 -18 1 31.03 42.82 18.57 o 0 -18 1 3.87 4.00 13.55 o 1 -18 1 27.90 50.73 16.11 o 2 -18 1 14.74 12.49 12.13 o 3 -18 1 9.47 -3.05 17.42 o -4 -17 1 79.37 127.59 27.00 o -3 -17 1 70.82 85.26 23.16 o -2 -17 1 28.11 35.08 15.78 o -1 -17 1 38.10 47.59 16.48 o 0 -17 1 169.17 228.73 27.76 o 1 -17 1 145.21 188.13 23.10 o 2 -17 1 61.30 74.57 18.09 o 3 -17 1 79.00 88.75 23.65 o 4 -17 1 88.61 -7.60 18.99 o -5 -16 1 0.95 14.26 22.07 o -4 -16 1 9.38 35.55 18.02 o -3 -16 1 20.66 6.09 12.45 o -2 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86.95 9.57 o -2 -6 1 1515.06 1453.23 26.73 o -1 -6 1 432.99 445.37 14.60 o 0 -6 1 1330.55 1353.10 20.19 o 1 -6 1 2053.36 2069.37 29.54 o 2 -6 1 121.14 132.58 6.87 o 3 -6 1 1430.55 1456.60 47.59 o 4 -6 1 118.99 121.06 27.23 o 5 -6 1 163.47 206.87 30.64 o 6 -6 1 48.99 42.64 20.52 o 7 -6 1 34.93 16.04 20.65 o 8 -6 1 11.12 7.76 22.32 o -8 -5 1 5.57 -5.14 18.26 o -7 -5 1 13.11 4.09 16.91 o -6 -5 1 293.10 378.15 44.47 o -5 -5 1 592.01 591.76 49.68 o -4 -5 1 79.88 88.04 10.91 o -3 -5 1 292.74 324.96 19.74 o -2 -5 1 5803.16 5822.44 51.62 o -1 -5 1 2804.40 2786.19 51.46 o 0 -5 1 52.65 45.02 4.22 o 1 -5 1 1236.89 1166.96 19.91 o 2 -5 1 3991.11 3998.17 54.09 o 3 -5 1 601.38 591.46 29.07 o 4 -5 1 9.91 3.51 5.61 o 5 -5 1 482.72 511.66 46.79 o 6 -5 1 428.13 543.83 54.06 o 7 -5 1 71.42 84.87 32.11 o 8 -5 1 17.78 -15.56 15.87 o -8 -4 1 30.78 -7.25 18.94 o -7 -4 1 131.75 193.88 43.58 o -6 -4 1 22.68 30.77 17.93 o -5 -4 1 65.19 61.63 20.80 o -4 -4 1 225.17 213.92 15.78 o -3 -4 1 73.64 69.36 12.28 o -2 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