#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:40:01 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181271 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/49/2234955.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_2234955_Fobs loop_ _publ_author_name 'Zuo, Jian' 'Bi, Caifeng' 'Fan, Yuhua' 'Zhang, Nan' 'Zhang, Pengfei' _publ_section_title ; (2,2'-Bipyridine-\k^2^N,N'){N-[(2-oxidonaphthalen-1-yl-\kO)methylidene]-L-valinato-\kO}copper(II) trihydrate ; _journal_coeditor_code BX2410 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m792 _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 79.971 _cell_angle_beta 74.718 _cell_angle_gamma 85.745 _cell_length_a 9.2950 _cell_length_b 9.7861 _cell_length_c 14.3819 _exptl_crystal_F_000 566.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file bx2410Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100918c in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.98 _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 2 0 0 134.29 141.83 7.42 o 3 0 0 4230.15 4194.60 48.50 o 4 0 0 66.92 55.37 3.94 o 5 0 0 1322.21 1451.33 20.90 o 6 0 0 1057.62 1062.85 18.26 o 7 0 0 1.67 -9.18 6.12 o 8 0 0 11.93 1.60 11.14 o 9 0 0 52.97 43.14 15.71 o 10 0 0 154.51 192.72 27.43 o -10 1 0 51.63 91.65 21.03 o -9 1 0 193.49 228.75 25.51 o -8 1 0 43.59 55.59 11.08 o -7 1 0 169.49 216.75 15.22 o -6 1 0 392.77 357.39 14.49 o -5 1 0 1121.75 1095.29 16.95 o -4 1 0 1662.25 1624.52 24.31 o -3 1 0 902.60 883.93 17.89 o -2 1 0 109.78 123.40 6.98 o 1 1 0 909.37 948.60 14.11 o 2 1 0 1305.43 1351.81 20.25 o 3 1 0 387.58 477.57 11.42 o 4 1 0 1879.19 1851.81 29.34 o 5 1 0 1987.22 2121.06 33.25 o 6 1 0 603.26 617.41 14.73 o 7 1 0 337.00 316.21 22.34 o 8 1 0 54.24 43.81 14.30 o 9 1 0 64.11 43.11 16.64 o 10 1 0 2.32 -1.15 16.42 o -10 2 0 76.09 69.03 21.09 o -9 2 0 0.06 -14.50 13.38 o -8 2 0 51.83 48.02 11.07 o -7 2 0 227.20 224.33 14.67 o -6 2 0 225.53 213.54 12.86 o -5 2 0 306.80 310.87 14.99 o -4 2 0 5481.28 6070.67 97.49 o -3 2 0 321.18 315.19 7.46 o -2 2 0 4023.14 4292.16 50.64 o -1 2 0 30617.15 31775.22 343.72 o 0 2 0 7037.52 7199.36 83.09 o 1 2 0 1983.94 2116.50 41.52 o 2 2 0 14870.18 15033.18 167.64 o 3 2 0 246.61 256.79 15.78 o 4 2 0 452.90 464.19 33.67 o 5 2 0 2.38 -4.12 4.15 o 6 2 0 0.99 -5.98 4.43 o 7 2 0 353.32 365.03 12.57 o 8 2 0 4.02 -14.95 10.02 o 9 2 0 410.62 386.14 29.31 o 10 2 0 280.60 291.06 32.83 o -10 3 0 148.37 119.78 22.66 o -9 3 0 116.29 157.55 17.40 o -8 3 0 46.24 80.51 12.64 o -7 3 0 92.96 95.85 26.82 o -6 3 0 94.66 84.84 10.33 o -5 3 0 369.16 339.59 18.24 o -4 3 0 0.63 -4.02 3.07 o -3 3 0 865.65 950.79 14.37 o -2 3 0 117.33 131.63 5.08 o -1 3 0 3948.92 4557.07 82.59 o 0 3 0 665.64 619.27 13.08 o 1 3 0 2783.28 2878.68 30.73 o 2 3 0 10.02 13.11 4.58 o 3 3 0 2348.85 2265.50 34.96 o 4 3 0 3741.87 4091.68 57.46 o 5 3 0 715.24 702.65 20.91 o 6 3 0 240.37 234.56 12.47 o 7 3 0 43.75 39.25 8.65 o 8 3 0 42.78 23.17 12.83 o 9 3 0 12.07 -10.18 14.30 o 10 3 0 79.09 91.08 21.38 o -9 4 0 113.27 110.86 21.99 o -8 4 0 91.82 109.24 18.47 o -7 4 0 206.70 227.30 41.35 o -6 4 0 194.97 195.43 14.30 o -5 4 0 428.12 434.84 17.36 o -4 4 0 421.69 396.58 9.87 o -3 4 0 21.95 11.57 3.24 o -2 4 0 1794.05 1927.30 30.92 o -1 4 0 1164.38 1265.97 21.29 o 0 4 0 246.68 225.41 9.12 o 1 4 0 52.80 55.16 9.26 o 2 4 0 3.09 -0.49 2.50 o 3 4 0 394.92 407.84 13.22 o 4 4 0 28.54 24.69 6.73 o 5 4 0 642.71 608.71 20.29 o 6 4 0 159.89 178.68 12.36 o 7 4 0 235.96 220.68 15.75 o 8 4 0 168.68 191.49 14.85 o 9 4 0 224.56 274.10 28.77 o 10 4 0 3.47 -6.94 15.46 o -9 5 0 13.51 35.23 20.71 o -8 5 0 0.35 -5.63 16.10 o -7 5 0 130.41 108.20 13.46 o -6 5 0 6.59 -10.67 7.54 o -5 5 0 116.85 112.80 11.23 o -4 5 0 220.30 231.47 8.81 o -3 5 0 341.08 313.04 15.88 o -2 5 0 140.30 115.84 6.12 o -1 5 0 524.19 505.55 14.90 o 0 5 0 2642.00 2740.26 41.90 o 1 5 0 655.51 605.37 15.62 o 2 5 0 617.67 571.18 15.58 o 3 5 0 2464.43 2587.09 41.63 o 4 5 0 544.19 538.91 17.51 o 5 5 0 40.53 32.89 12.46 o 6 5 0 21.24 20.07 9.63 o 7 5 0 0.08 -0.74 7.31 o 8 5 0 6.09 -6.82 8.12 o 9 5 0 27.77 39.49 17.44 o -8 6 0 65.32 101.90 26.11 o -7 6 0 450.56 425.76 32.00 o -6 6 0 170.44 228.24 26.66 o -5 6 0 33.63 26.18 14.75 o -4 6 0 1.66 -14.88 11.36 o -3 6 0 47.45 50.03 5.71 o -2 6 0 0.16 -5.14 4.41 o -1 6 0 7.84 2.21 5.14 o 0 6 0 29.75 19.99 7.73 o 1 6 0 1229.44 1228.14 25.36 o 2 6 0 496.04 429.23 13.55 o 3 6 0 100.92 97.06 9.16 o 4 6 0 227.74 212.42 14.63 o 5 6 0 424.84 453.25 18.08 o 6 6 0 20.99 21.15 8.73 o 7 6 0 66.20 86.63 21.03 o 8 6 0 3.89 5.36 9.55 o 9 6 0 46.64 37.22 17.19 o -8 7 0 1.81 1.70 18.34 o -7 7 0 50.97 40.39 19.07 o -6 7 0 193.09 230.16 28.64 o -5 7 0 37.36 14.08 15.14 o -4 7 0 429.01 401.69 28.64 o -3 7 0 601.39 611.95 19.89 o -2 7 0 13.70 14.31 9.28 o -1 7 0 457.86 449.67 18.93 o 0 7 0 770.64 759.94 21.36 o 1 7 0 3.90 -4.96 6.18 o 2 7 0 133.84 138.99 16.93 o 3 7 0 289.53 270.01 19.38 o 4 7 0 37.08 31.85 8.41 o 5 7 0 115.45 115.90 12.68 o 6 7 0 2.13 -4.46 8.00 o 7 7 0 1.04 -4.60 8.60 o 8 7 0 20.95 17.85 10.97 o -7 8 0 146.69 138.12 28.90 o -6 8 0 7.21 3.84 17.25 o -5 8 0 7.18 -3.58 14.59 o -4 8 0 17.47 9.63 15.94 o -3 8 0 270.46 295.64 28.80 o -2 8 0 138.58 141.93 13.49 o -1 8 0 3.93 -9.56 7.03 o 0 8 0 1003.04 1046.87 27.41 o 1 8 0 512.94 550.18 28.99 o 2 8 0 22.73 11.26 10.46 o 3 8 0 661.87 661.45 32.58 o 4 8 0 693.44 744.32 23.90 o 5 8 0 7.43 9.73 8.12 o 6 8 0 0.79 -5.28 9.02 o 7 8 0 5.03 5.90 10.64 o -6 9 0 102.78 150.99 28.77 o -5 9 0 65.66 106.82 24.80 o -4 9 0 63.17 29.28 19.07 o -3 9 0 3.71 -18.85 14.30 o -2 9 0 13.42 5.00 15.97 o -1 9 0 361.21 353.72 32.75 o 0 9 0 82.15 74.46 12.85 o 1 9 0 1.90 -9.15 11.04 o 2 9 0 5.91 7.62 11.04 o 3 9 0 165.19 171.53 22.40 o 4 9 0 311.98 308.21 27.04 o 5 9 0 59.81 55.52 17.76 o 6 9 0 19.06 15.14 17.09 o -4 10 0 64.60 61.86 23.81 o -3 10 0 42.23 38.63 22.50 o -2 10 0 80.47 91.33 20.96 o -1 10 0 552.93 556.61 50.92 o 0 10 0 914.83 834.39 39.27 o 1 10 0 114.38 135.56 21.28 o 2 10 0 169.76 181.36 23.17 o 3 10 0 89.14 61.92 19.07 o 4 10 0 0.29 4.83 13.18 o 5 10 0 1.74 -6.94 13.89 o -2 11 0 0.08 -21.25 18.24 o -1 11 0 0.32 17.51 14.66 o 0 11 0 62.33 75.75 19.55 o 1 11 0 31.86 35.17 17.57 o 2 11 0 0.38 -9.28 15.33 o 3 11 0 29.47 11.07 17.95 o -2 -11 1 171.09 194.38 26.72 o -1 -11 1 107.15 131.40 23.84 o 0 -11 1 76.47 70.79 19.39 o 1 -11 1 11.98 0.45 15.65 o 2 -11 1 8.74 -18.40 18.69 o -5 -10 1 218.47 264.98 31.01 o -4 -10 1 128.73 112.97 22.02 o -3 -10 1 68.00 61.60 19.27 o -2 -10 1 6.63 14.02 14.91 o -1 -10 1 9.30 7.23 14.11 o 0 -10 1 5.00 2.91 13.92 o 1 -10 1 77.54 70.10 13.14 o 2 -10 1 22.10 4.77 9.87 o 3 -10 1 45.43 24.29 21.31 o 4 -10 1 51.46 41.51 23.84 o -6 -9 1 3.20 1.06 16.13 o -5 -9 1 1.72 -15.07 13.60 o -4 -9 1 95.34 107.43 20.80 o -3 -9 1 194.29 237.14 24.48 o -2 -9 1 69.42 69.44 17.12 o -1 -9 1 239.59 263.83 23.87 o 0 -9 1 546.60 562.63 31.17 o 1 -9 1 184.82 253.54 16.64 o 2 -9 1 170.24 191.03 16.39 o 3 -9 1 25.08 -4.77 16.23 o 4 -9 1 1.21 -2.72 15.81 o 5 -9 1 42.93 45.73 22.75 o 6 -9 1 6.95 -9.95 17.25 o -7 -8 1 167.73 173.76 17.66 o -6 -8 1 73.88 76.48 13.59 o -5 -8 1 201.47 221.20 25.41 o -4 -8 1 199.16 230.83 23.91 o -3 -8 1 16.64 15.23 11.36 o -2 -8 1 14.64 3.87 10.50 o -1 -8 1 5.01 2.69 8.70 o 0 -8 1 115.40 123.69 12.49 o 1 -8 1 247.96 266.78 15.22 o 2 -8 1 34.12 25.87 9.24 o 3 -8 1 151.66 169.67 14.72 o 4 -8 1 315.28 320.25 27.84 o 5 -8 1 135.30 169.10 26.02 o 6 -8 1 48.24 66.69 23.17 o 7 -8 1 30.31 46.66 22.91 o -8 -7 1 27.99 25.28 12.02 o -7 -7 1 11.72 5.96 9.93 o -6 -7 1 0.86 -11.75 7.83 o -5 -7 1 106.21 105.09 12.58 o -4 -7 1 380.41 408.90 27.75 o -3 -7 1 416.21 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