#------------------------------------------------------------------------------ #$Date: 2010-01-22 14:33:52 +0200 (Fri, 22 Jan 2010) $ #$Revision: 960 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224297.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_2224297_Fobs loop_ _publ_author_name 'Liu, Yu-Fen' 'Xia, Hai-Tao' 'Wang, Da-Qi' 'Gong, Xiao-Lin' _publ_section_title ; Diaquabis(N,N'-dibenzylethane-1,2-diamine-\k^2^N,N')nickel(II) dichloride N,N-dimethylformamide solvate ; _journal_coeditor_code HY2244 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1526 _journal_page_last m1527 _journal_volume 65 _journal_year 2009 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 104.769 _cell_angle_beta 95.368 _cell_angle_gamma 111.399 _cell_length_a 11.8980 _cell_length_b 12.5880 _cell_length_c 14.8720 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file hy2244Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080508d in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.95 _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 13515.83 13926.24 180.43 o 2 0 0 11326.52 11780.79 142.97 o 3 0 0 315.43 329.31 11.47 o 4 0 0 1023.84 815.84 20.64 o 5 0 0 671.17 835.37 23.21 o 6 0 0 2204.90 1976.42 41.49 o 7 0 0 914.80 978.20 30.37 o 8 0 0 541.24 636.52 26.24 o 9 0 0 261.39 214.98 18.42 o 10 0 0 470.96 453.27 27.00 o 11 0 0 546.27 601.33 47.70 o 12 0 0 21.52 26.37 11.64 o -13 1 0 36.59 15.67 16.40 o -12 1 0 319.27 313.22 25.20 o -11 1 0 189.22 195.45 15.33 o -10 1 0 709.33 694.45 53.97 o -9 1 0 49.81 35.69 13.41 o -8 1 0 702.62 684.51 26.55 o -7 1 0 103.64 153.81 13.90 o -6 1 0 582.71 516.87 19.67 o -5 1 0 555.66 499.42 17.72 o -4 1 0 342.73 432.91 14.56 o -3 1 0 2747.55 2508.16 39.13 o -2 1 0 811.47 1134.69 14.31 o -1 1 0 15045.93 16454.52 148.66 o 0 1 0 11787.62 13385.50 177.30 o 1 1 0 8186.81 8334.16 103.00 o 2 1 0 3644.63 3804.93 52.51 o 3 1 0 2436.72 1965.50 33.71 o 4 1 0 1100.04 1128.95 26.17 o 5 1 0 455.71 363.47 16.06 o 6 1 0 1085.01 1108.38 30.10 o 7 1 0 731.19 680.93 25.99 o 8 1 0 46.63 37.67 12.96 o 9 1 0 390.92 370.87 24.08 o 10 1 0 476.90 581.85 30.55 o 11 1 0 93.55 130.36 27.32 o 12 1 0 89.13 89.88 13.64 o -13 2 0 200.54 232.63 27.25 o -12 2 0 291.08 311.34 25.13 o -11 2 0 262.98 238.33 22.94 o -10 2 0 11.83 21.63 8.39 o -9 2 0 327.72 470.88 17.71 o -8 2 0 197.58 213.09 11.37 o -7 2 0 504.58 426.82 19.67 o -6 2 0 542.20 550.30 20.75 o -5 2 0 461.74 467.69 17.65 o -4 2 0 2978.61 3077.15 33.02 o -2 2 0 13943.51 16330.85 162.12 o -1 2 0 4243.00 4960.84 46.40 o 0 2 0 3.19 10.67 2.95 o 1 2 0 1279.12 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22.80 o -13 4 0 47.00 39.79 18.24 o -12 4 0 187.87 180.43 23.77 o -11 4 0 70.95 116.35 18.94 o -10 4 0 326.25 400.69 25.82 o -9 4 0 640.02 587.59 27.14 o -8 4 0 405.39 438.24 20.47 o -7 4 0 988.81 864.54 16.79 o -6 4 0 1336.84 1478.86 18.10 o -5 4 0 3270.69 3778.49 50.90 o -4 4 0 922.16 893.50 14.69 o -3 4 0 321.00 260.85 21.25 o -2 4 0 2241.91 1904.82 33.40 o -1 4 0 79.37 70.93 7.02 o 0 4 0 2150.59 2336.06 39.90 o 1 4 0 10683.67 10392.24 134.46 o 2 4 0 6686.10 7097.48 68.11 o 3 4 0 1646.55 1658.26 36.59 o 4 4 0 838.50 898.58 26.90 o 5 4 0 260.75 282.19 17.31 o 6 4 0 44.72 18.04 10.36 o 7 4 0 56.13 49.73 14.60 o 8 4 0 28.34 -3.34 11.40 o 9 4 0 123.75 119.82 20.12 o 10 4 0 74.30 68.70 19.77 o -14 5 0 33.96 43.65 17.65 o -13 5 0 63.75 65.26 19.57 o -12 5 0 258.43 236.04 25.47 o -11 5 0 329.42 252.82 23.32 o -10 5 0 745.84 771.46 32.01 o -9 5 0 213.33 195.48 18.11 o -8 5 0 47.45 54.42 12.65 o -7 5 0 312.82 342.02 8.96 o -6 5 0 269.94 163.02 16.87 o -5 5 0 1415.56 1416.38 23.77 o -4 5 0 1293.93 1167.05 20.08 o -3 5 0 498.87 600.69 13.66 o -2 5 0 2257.98 2118.56 40.45 o -1 5 0 5886.94 6493.31 90.91 o 0 5 0 8109.24 8171.41 111.21 o 1 5 0 6906.33 7322.25 103.21 o 2 5 0 396.33 398.69 11.94 o 3 5 0 55.82 100.54 11.47 o 4 5 0 1083.22 1102.06 32.15 o 5 5 0 385.61 490.73 23.01 o 6 5 0 696.42 753.60 30.79 o 7 5 0 167.37 204.31 20.33 o 8 5 0 116.76 171.95 21.20 o 9 5 0 72.39 48.97 17.55 o 10 5 0 95.27 90.67 20.99 o -14 6 0 93.06 130.77 24.05 o -13 6 0 141.73 175.88 23.25 o -12 6 0 144.37 174.84 23.56 o -11 6 0 599.61 595.23 30.51 o -10 6 0 429.85 439.33 27.14 o -9 6 0 609.83 542.13 27.84 o -8 6 0 274.86 262.17 19.22 o -7 6 0 42.12 53.59 8.61 o -6 6 0 584.71 610.47 16.71 o -5 6 0 11.56 34.23 8.77 o -4 6 0 1313.61 1445.76 24.05 o -3 6 0 1351.51 1378.43 22.52 o -2 6 0 3136.37 3012.35 47.33 o -1 6 0 1388.28 1515.74 34.44 o 0 6 0 3062.03 3172.75 56.05 o 1 6 0 95.53 46.36 9.49 o 2 6 0 1.75 4.83 6.86 o 3 6 0 90.01 85.65 12.27 o 4 6 0 1105.81 913.66 31.28 o 5 6 0 784.03 694.41 29.05 o 6 6 0 421.97 368.72 24.57 o 7 6 0 378.05 365.38 24.36 o 8 6 0 85.95 92.51 18.11 o 9 6 0 77.12 83.13 20.57 o -14 7 0 192.21 256.78 29.43 o -13 7 0 132.59 114.54 21.51 o -12 7 0 198.09 232.35 26.34 o -11 7 0 209.75 239.06 21.96 o -10 7 0 116.23 110.44 18.84 o -9 7 0 1017.33 1115.99 38.26 o -8 7 0 835.67 845.76 27.02 o -7 7 0 283.12 277.55 13.89 o -6 7 0 293.91 201.22 17.36 o -5 7 0 79.56 59.31 7.51 o -4 7 0 267.13 290.95 12.05 o -3 7 0 3089.68 3276.80 41.66 o -2 7 0 2236.71 2307.27 32.94 o -1 7 0 4105.73 4237.24 71.52 o 0 7 0 246.79 267.45 17.24 o 1 7 0 905.39 827.86 28.25 o 2 7 0 385.37 341.43 12.87 o 3 7 0 1116.10 1066.57 23.75 o 4 7 0 668.54 784.94 31.03 o 5 7 0 345.62 335.74 23.77 o 6 7 0 105.86 202.33 19.98 o 7 7 0 170.02 185.92 22.97 o 8 7 0 70.16 52.89 18.63 o -13 8 0 89.57 143.84 23.56 o -12 8 0 46.11 53.31 17.86 o -11 8 0 188.46 222.55 23.63 o -10 8 0 112.93 95.29 18.49 o -9 8 0 538.34 447.94 18.83 o -8 8 0 690.15 662.64 20.79 o -7 8 0 35.86 55.84 9.25 o -6 8 0 52.81 76.71 9.29 o -5 8 0 242.03 219.81 11.94 o -4 8 0 1002.65 1070.23 22.44 o -3 8 0 1128.41 1122.93 32.13 o -2 8 0 1136.70 1204.93 23.67 o -1 8 0 28.15 33.22 10.04 o 0 8 0 106.63 136.82 14.63 o 1 8 0 460.60 551.17 24.74 o 2 8 0 1559.96 1479.47 41.23 o 3 8 0 844.39 772.73 21.82 o 4 8 0 241.16 186.10 20.82 o 5 8 0 15.81 7.09 12.65 o 6 8 0 25.01 6.78 14.49 o 7 8 0 37.43 25.68 16.92 o -13 9 0 23.67 38.12 18.21 o -12 9 0 26.23 20.92 14.77 o -11 9 0 162.11 247.78 23.08 o -10 9 0 415.79 517.39 30.10 o -9 9 0 447.67 502.67 20.05 o -8 9 0 824.97 842.12 36.75 o -7 9 0 338.46 341.59 32.08 o -6 9 0 275.58 259.13 13.90 o -5 9 0 951.58 915.02 22.43 o -4 9 0 501.72 591.46 18.02 o -3 9 0 321.95 390.97 21.01 o -2 9 0 78.14 77.76 9.47 o -1 9 0 41.44 42.85 12.44 o 0 9 0 372.44 402.98 23.18 o 1 9 0 1497.73 1519.70 44.17 o 2 9 0 965.63 1006.52 24.89 o 3 9 0 215.16 205.38 16.75 o 4 9 0 32.85 9.66 14.14 o 5 9 0 6.03 -9.07 12.02 o 6 9 0 71.94 93.69 19.25 o -13 10 0 9.83 2.26 14.53 o -12 10 0 41.89 27.94 16.02 o -11 10 0 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