#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236956.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_2236956_Fobs loop_ _publ_author_name 'Corfield, Peter W. R.' 'Grillo, Scott A.' 'Umstott, Nancy S.' _publ_section_title ; [(Triethylenetetramine)copper(II)]-\m-cyanido-\k^2^N:C-[bis(cyanido-\kC)copper(I)] ; _journal_coeditor_code LH5552 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1532 _journal_page_last m1533 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 77.840 _cell_angle_beta 73.780 _cell_angle_gamma 83.180 _cell_length_a 7.3630 _cell_length_b 8.7410 _cell_length_c 11.4920 _exptl_crystal_F_000 358.00 _reflns_d_resolution_high 0.8897 _[local]_cod_data_source_file lh5552Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Trien use .hkl file generated by XABS2 Nov 13, 2012' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.50 _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 0 437.34 390.45 23.93 o 2 0 0 1554.30 1650.44 100.89 o 3 0 0 371.95 379.52 23.55 o 4 0 0 1044.25 994.47 61.54 o 5 0 0 266.24 250.56 16.41 o 6 0 0 1215.24 1196.49 72.96 o 7 0 0 6.76 5.44 1.27 o -7 1 0 459.70 439.69 26.55 o -6 1 0 139.09 139.70 8.78 o -5 1 0 659.62 643.69 39.71 o -4 1 0 25.18 24.35 4.22 o -3 1 0 2154.00 2047.74 125.62 o -2 1 0 482.28 507.59 31.11 o -1 1 0 9.66 18.23 1.57 o 0 1 0 1190.26 1060.41 65.24 o 1 1 0 7582.17 8250.62 513.80 o 2 1 0 811.04 836.01 51.17 o 3 1 0 1848.90 1611.32 98.48 o 4 1 0 1292.55 1177.42 72.61 o 5 1 0 50.56 49.62 4.47 o 6 1 0 104.76 93.37 5.96 o 7 1 0 479.24 496.42 29.96 o -7 2 0 88.76 87.23 5.47 o -6 2 0 265.23 247.94 15.22 o -5 2 0 618.72 592.00 36.18 o -4 2 0 26.99 53.32 5.71 o -3 2 0 1574.40 1626.02 99.95 o -2 2 0 273.38 288.71 17.99 o -1 2 0 1346.80 1565.31 95.70 o 0 2 0 461.31 408.47 25.37 o 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4.96 1.18 o -3 8 0 388.08 345.52 20.92 o -2 8 0 90.54 93.70 5.88 o -1 8 0 4.77 6.09 1.15 o 0 8 0 246.57 241.37 14.70 o 1 8 0 201.38 193.08 11.80 o 2 8 0 34.83 28.62 2.20 o 3 8 0 174.17 170.35 10.46 o 4 8 0 123.33 118.95 7.38 o -2 9 0 356.24 339.75 20.55 o -1 9 0 33.35 30.11 2.19 o 0 9 0 161.22 146.23 9.01 o 1 9 0 17.38 17.64 1.59 o 2 9 0 10.30 17.58 1.67 o 3 9 0 0.31 1.26 0.99 o -2 -9 1 308.09 314.69 19.09 o -1 -9 1 94.03 79.42 5.05 o 0 -9 1 40.82 39.64 2.72 o 1 -9 1 18.32 18.88 1.58 o -4 -8 1 27.74 24.50 1.91 o -3 -8 1 0.02 2.00 1.12 o -2 -8 1 130.15 117.72 7.35 o -1 -8 1 258.37 232.82 14.19 o 0 -8 1 43.20 36.16 2.56 o 1 -8 1 223.91 211.49 12.90 o 2 -8 1 98.84 97.48 6.09 o 3 -8 1 4.42 5.77 1.06 o -5 -7 1 233.54 235.35 14.31 o -4 -7 1 95.62 103.06 6.44 o -3 -7 1 148.20 145.56 8.98 o -2 -7 1 2.25 -1.02 1.35 o -1 -7 1 443.63 413.57 25.37 o 0 -7 1 58.79 59.83 3.97 o 1 -7 1 249.73 249.77 15.41 o 2 -7 1 128.02 130.32 8.12 o 3 -7 1 246.00 230.86 14.06 o 4 -7 1 10.22 10.64 1.25 o 5 -7 1 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13.11 1.22 o -2 2 10 117.07 116.65 7.22 o -1 2 10 715.19 720.96 43.44 o 0 2 10 178.97 175.13 10.84 o 1 2 10 154.35 140.25 8.80 o 2 2 10 567.63 571.37 34.96 o 3 2 10 187.23 199.68 12.31 o 4 2 10 9.53 6.54 1.20 o 5 2 10 1077.00 1064.85 64.05 o 6 2 10 199.52 217.05 13.20 o -3 3 10 89.29 73.04 4.56 o -2 3 10 77.42 69.77 4.45 o -1 3 10 230.53 232.63 14.16 o 0 3 10 22.74 25.95 2.01 o 1 3 10 213.60 207.81 12.79 o 2 3 10 22.17 20.20 1.79 o 3 3 10 1020.63 1040.30 63.03 o 4 3 10 0.31 0.57 1.02 o 5 3 10 235.24 232.17 14.13 o 6 3 10 53.81 53.56 3.49 o -2 4 10 1.72 4.55 1.01 o -1 4 10 6.23 8.43 1.17 o 0 4 10 525.59 519.65 31.36 o 1 4 10 0.15 3.81 1.16 o 2 4 10 217.23 228.13 14.01 o 3 4 10 73.02 75.75 4.84 o 4 4 10 51.34 43.86 2.98 o 5 4 10 33.89 35.36 2.48 o 6 4 10 660.82 656.09 39.52 o -2 5 10 76.90 63.50 4.04 o -1 5 10 79.46 82.61 5.20 o 0 5 10 194.48 192.15 11.74 o 1 5 10 82.91 89.96 5.67 o 2 5 10 31.98 30.78 2.28 o 3 5 10 584.02 585.62 35.32 o 4 5 10 212.47 216.69 13.20 o 5 5 10 39.88 37.22 2.63 o 6 5 10 401.86 397.26 23.99 o -1 6 10 2.70 2.52 0.93 o 0 6 10 164.22 168.04 10.29 o 1 6 10 469.32 470.56 28.42 o 2 6 10 1.21 2.89 1.03 o 3 6 10 101.23 102.57 6.39 o 4 6 10 60.97 62.14 4.02 o 5 6 10 84.11 85.26 5.35 o 0 7 10 310.98 309.69 18.73 o 1 7 10 9.68 8.28 1.16 o 2 7 10 201.09 188.34 11.49 o 3 7 10 3.51 3.89 1.02 o 4 7 10 265.97 289.94 17.57 o 1 -3 11 411.71 390.90 23.58 o 2 -3 11 53.11 53.61 3.42 o 3 -3 11 156.53 158.45 9.64 o 0 -2 11 254.50 243.31 14.75 o 1 -2 11 39.06 38.34 2.61 o 2 -2 11 288.22 304.10 18.41 o 3 -2 11 94.41 92.65 5.77 o 4 -2 11 57.54 55.55 3.55 o -1 -1 11 86.57 91.21 5.67 o 0 -1 11 154.76 167.84 10.26 o 1 -1 11 13.21 15.62 1.40 o 2 -1 11 231.48 249.91 15.17 o 3 -1 11 169.35 174.83 10.69 o 4 -1 11 44.14 45.62 3.01 o 5 -1 11 80.79 85.25 5.29 o -2 0 11 4.22 4.95 0.84 o -1 0 11 110.09 105.20 6.51 o 0 0 11 82.44 97.38 6.07 o 1 0 11 9.34 11.98 1.32 o 2 0 11 8.02 9.86 1.22 o 3 0 11 911.57 950.57 57.19 o 4 0 11 27.85 28.50 2.09 o 5 0 11 31.51 31.26 2.19 o -2 1 11 51.82 41.85 2.77 o -1 1 11 30.54 29.28 2.12 o 0 1 11 834.96 812.93 48.97 o 1 1 11 41.00 35.50 2.50 o 2 1 11 5.19 3.69 1.09 o 3 1 11 101.61 108.43 6.74 o 4 1 11 975.20 1021.39 61.44 o 5 1 11 5.44 7.27 1.10 o 6 1 11 149.13 148.21 9.03 o -2 2 11 197.41 171.02 10.41 o -1 2 11 7.01 8.82 1.15 o 0 2 11 7.24 8.18 1.16 o 1 2 11 161.63 169.98 10.41 o 2 2 11 10.84 11.06 1.32 o 3 2 11 415.35 407.43 24.62 o 4 2 11 992.74 1013.68 60.98 o 5 2 11 238.16 248.87 15.10 o 6 2 11 3.11 6.51 0.94 o -1 3 11 155.57 154.90 9.48 o 0 3 11 3.99 4.08 1.07 o 1 3 11 351.90 376.88 22.80 o 2 3 11 6.86 4.51 1.15 o 3 3 11 119.31 126.33 7.81 o 4 3 11 45.53 44.45 3.00 o 5 3 11 554.12 567.71 34.22 o 6 3 11 1.27 2.59 0.83 o -1 4 11 67.86 66.98 4.25 o 0 4 11 13.12 14.89 1.44 o 1 4 11 100.27 93.39 5.84 o 2 4 11 152.11 166.27 10.18 o 3 4 11 0.05 0.75 1.05 o 4 4 11 552.99 535.35 32.30 o 5 4 11 89.88 90.67 5.67 o -1 5 11 202.87 192.45 11.70 o 0 5 11 252.84 239.97 14.58 o 1 5 11 109.48 115.95 7.19 o 2 5 11 143.93 142.94 8.80 o 3 5 11 66.91 75.33 4.79 o 4 5 11 28.79 25.65 1.95 o 5 5 11 136.74 135.83 8.33 o 0 6 11 3.25 6.16 0.94 o 1 6 11 9.86 14.02 1.34 o 2 6 11 168.62 171.05 10.45 o 3 6 11 186.47 189.04 11.53 o 4 6 11 2.04 2.09 0.93 o 1 -1 12 211.14 219.17 13.30 o 2 -1 12 177.70 194.80 11.84 o 3 -1 12 13.05 13.99 1.23 o 0 0 12 43.82 45.25 2.94 o 1 0 12 205.61 209.80 12.74 o 2 0 12 33.86 44.40 2.97 o 3 0 12 179.80 177.45 10.83 o 4 0 12 1.39 2.81 0.89 o 0 1 12 59.89 58.30 3.74 o 1 1 12 3.69 2.62 1.02 o 2 1 12 603.62 590.68 35.75 o 3 1 12 60.14 62.94 4.03 o 4 1 12 11.47 12.16 1.21 o 0 2 12 236.80 215.66 13.09 o 1 2 12 2.27 3.57 0.97 o 2 2 12 317.68 302.18 18.30 o 3 2 12 209.66 210.63 12.81 o 4 2 12 149.53 142.87 8.75 o 5 2 12 143.01 131.69 8.05 o 0 3 12 25.23 23.20 1.73 o 1 3 12 109.46 45.23 3.00 o 2 3 12 18.08 24.43 1.86 o 3 3 12 723.40 707.37 42.60 o 4 3 12 0.03 3.21 0.89 o 5 3 12 0.36 0.69 0.78 o 0 4 12 235.90 224.17 13.58 o 1 4 12 52.36 51.56 3.34 o 2 4 12 0.19 1.06 0.93 o 3 4 12 64.81 59.60 3.83 o 4 4 12 366.40 367.31 22.19 o 1 5 12 130.49 129.74 7.95 o 2 5 12 39.48 48.91 3.18 o 3 5 12 62.40 64.71 4.08 o