#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/80/2238075.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_2238075_Fobs loop_ _publ_author_name 'Sert\,celik, Mustafa' '\,Caylak Deliba\,s, Nagihan' 'Necefo\(glu, Hacali' 'H\"okelek, Tuncer' _publ_section_title ; Bis(\m-4-formylbenzoato-\k^2^O:O')bis[(4-formylbenzoato-\k^2^O,O')bis(isonicotinamide-\kN^1^)copper(II)] ; _journal_coeditor_code WM2735 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m290 _journal_page_last m291 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.876 _cell_angle_beta 83.483 _cell_angle_gamma 74.566 _cell_length_a 8.6462 _cell_length_b 11.6709 _cell_length_c 13.4339 _exptl_crystal_F_000 621.87 _reflns_d_resolution_high 0.7517 _[local]_cod_data_source_file wm2735Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ser2 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 206.56 _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 1681.22 1613.15 84.37 o 2 0 0 9181.41 9510.46 606.30 o 3 0 0 1313.23 1190.89 93.97 o 4 0 0 426.51 412.87 20.99 o 5 0 0 753.11 779.91 16.63 o 6 0 0 335.47 330.35 13.05 o 7 0 0 11.52 24.33 15.43 o 8 0 0 573.73 614.94 333.94 o 10 0 0 6.85 -19.29 26.87 o -10 1 0 28.70 38.29 31.94 o -9 1 0 419.96 473.74 247.06 o -8 1 0 447.16 565.20 148.63 o -7 1 0 222.06 267.92 43.63 o -6 1 0 7.93 12.82 8.32 o -5 1 0 589.63 559.91 34.24 o -4 1 0 511.99 395.18 20.57 o -3 1 0 561.81 598.75 51.33 o -2 1 0 538.76 454.21 50.20 o -1 1 0 13711.11 12521.88 2437.23 o 0 1 0 14033.37 13827.92 122.39 o 1 1 0 83.07 91.21 4.46 o 2 1 0 142.81 148.41 21.30 o 3 1 0 840.26 735.12 13.52 o 4 1 0 466.29 437.32 23.14 o 5 1 0 18.92 40.18 11.04 o 6 1 0 1416.16 1534.26 40.48 o 7 1 0 54.00 57.20 17.36 o 8 1 0 1424.44 1419.39 617.44 o 9 1 0 81.68 27.26 25.49 o 10 1 0 245.35 57.97 25.98 o 11 1 0 223.77 29.97 27.46 o -10 2 0 9.97 65.62 35.09 o -9 2 0 392.62 495.82 145.07 o -8 2 0 189.38 257.22 54.19 o -7 2 0 139.78 161.67 37.77 o -6 2 0 345.02 303.45 41.07 o -5 2 0 116.15 125.52 17.18 o -4 2 0 459.63 416.01 41.01 o -3 2 0 466.49 428.90 58.16 o -2 2 0 654.28 544.87 65.32 o -1 2 0 5175.53 4755.83 893.52 o 0 2 0 2377.85 2073.43 380.91 o 1 2 0 16.70 12.86 2.81 o 2 2 0 65.06 134.27 10.45 o 3 2 0 342.10 413.64 9.67 o 4 2 0 782.27 785.07 64.24 o 5 2 0 209.27 244.13 16.59 o 6 2 0 264.75 299.79 49.43 o 7 2 0 766.48 829.02 28.75 o 8 2 0 3.54 89.56 37.70 o -10 3 0 1.58 28.42 30.06 o -9 3 0 1.94 63.61 24.47 o 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478.82 41.19 o 10 4 0 384.61 292.11 38.19 o 11 4 0 15.77 10.73 20.57 o -9 5 0 12.35 37.92 16.98 o -8 5 0 117.02 155.29 57.44 o -7 5 0 386.21 395.80 88.07 o -6 5 0 168.99 157.86 59.76 o -5 5 0 32.06 38.58 16.24 o -4 5 0 43.92 40.99 10.90 o -3 5 0 848.53 955.22 119.41 o -2 5 0 2339.97 2127.12 305.70 o -1 5 0 2977.86 2798.28 360.22 o 0 5 0 4188.97 4431.13 533.97 o 1 5 0 4392.00 3781.05 469.40 o 2 5 0 2874.66 2598.40 268.39 o 3 5 0 592.33 585.36 49.62 o 4 5 0 47.03 27.09 5.16 o 5 5 0 2296.92 2472.09 130.76 o 6 5 0 774.90 795.54 62.91 o 7 5 0 975.72 1152.69 108.32 o 8 5 0 85.21 53.93 24.08 o 9 5 0 575.06 522.58 32.16 o 10 5 0 207.06 139.31 30.02 o 11 5 0 2.37 4.08 20.47 o -9 6 0 2.18 -10.04 18.26 o -8 6 0 362.30 479.79 161.98 o -7 6 0 435.78 379.88 134.00 o -6 6 0 11.45 6.06 12.97 o -5 6 0 48.26 67.19 14.83 o -4 6 0 3.95 -1.19 9.93 o -3 6 0 2732.84 3000.14 390.23 o -2 6 0 822.75 730.51 81.53 o -1 6 0 67.33 53.96 6.50 o 0 6 0 1937.09 1917.20 236.62 o 1 6 0 2952.04 2757.06 363.64 o 2 6 0 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68.50 20.77 o 0 10 0 6.93 23.32 37.46 o 1 10 0 6.90 9.77 9.89 o 2 10 0 206.62 215.26 28.36 o 3 10 0 280.27 269.08 38.90 o 4 10 0 409.25 381.05 40.19 o 5 10 0 61.88 68.56 13.70 o 6 10 0 500.77 475.99 82.37 o 7 10 0 778.73 766.56 116.58 o 8 10 0 24.33 33.82 27.25 o 9 10 0 173.00 165.24 23.14 o 10 10 0 1.64 8.98 16.55 o -5 11 0 38.49 37.99 24.01 o -4 11 0 18.72 22.24 20.18 o -3 11 0 84.86 101.47 26.08 o -2 11 0 588.46 492.35 43.80 o -1 11 0 883.19 710.64 50.00 o 0 11 0 310.79 348.88 71.36 o 1 11 0 479.43 489.63 46.96 o 2 11 0 1005.63 1057.01 115.55 o 3 11 0 13.99 10.82 10.25 o 4 11 0 11.86 -0.90 10.49 o 5 11 0 50.94 56.91 13.97 o 6 11 0 713.61 746.16 106.13 o 7 11 0 115.96 164.19 33.28 o 8 11 0 0.77 8.36 15.37 o 9 11 0 26.94 41.18 14.72 o -4 12 0 10.75 24.85 21.31 o -3 12 0 121.46 108.07 28.59 o -2 12 0 209.64 224.30 35.33 o -1 12 0 62.92 65.84 23.33 o 0 12 0 32.06 45.72 21.11 o 1 12 0 266.05 274.22 27.59 o 2 12 0 37.14 33.95 12.11 o 3 12 0 19.30 22.63 11.41 o 4 12 0 98.84 118.54 25.09 o 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