#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221040.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_2221040_Fobs loop_ _publ_author_name 'Jia, Zhen' _publ_section_title ; {6,6'-Dimethoxy-2,2'-[6-bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}copper(II) methanol solvate ; _journal_coeditor_code CV2514 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m343 _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 104.345 _cell_angle_beta 96.467 _cell_angle_gamma 96.531 _cell_length_a 7.4520 _cell_length_b 11.5402 _cell_length_c 12.9432 _exptl_crystal_F_000 554.00 _reflns_d_resolution_high 0.8408 _[local]_cod_data_source_file cv2514Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' test in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 303.96 _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 4336.12 2128.54 47.79 o 2 0 0 15123.45 17088.74 360.66 o 3 0 0 544.50 557.84 10.96 o 4 0 0 27.17 30.29 3.68 o 5 0 0 663.02 642.47 14.55 o 6 0 0 1.91 1.20 5.09 o 7 0 0 86.99 105.56 16.17 o 8 0 0 143.69 108.11 19.44 o -8 1 0 35.63 42.43 14.35 o -7 1 0 51.87 39.15 12.81 o -6 1 0 226.28 216.78 23.67 o -5 1 0 0.00 0.41 1.84 o -4 1 0 3248.90 3177.72 43.97 o -3 1 0 664.93 670.13 12.13 o -2 1 0 17134.78 18363.52 267.81 o -1 1 0 3540.98 3671.12 80.76 o 0 1 0 5439.20 5830.91 125.64 o 1 1 0 4192.58 4404.71 95.39 o 2 1 0 642.27 722.89 14.16 o 3 1 0 1810.23 1672.10 30.02 o 4 1 0 1253.18 1150.45 23.68 o 5 1 0 34.93 51.89 4.94 o 6 1 0 391.16 330.17 20.03 o 7 1 0 139.77 150.71 18.81 o 8 1 0 74.04 75.31 17.72 o -8 2 0 172.24 151.80 19.35 o -7 2 0 134.88 155.85 23.08 o -6 2 0 168.21 152.88 10.79 o -5 2 0 182.95 194.03 10.37 o -4 2 0 0.29 9.79 2.62 o -3 2 0 566.47 518.69 22.26 o -2 2 0 3919.36 4294.79 66.61 o -1 2 0 1609.45 1696.11 41.06 o 0 2 0 5405.16 5583.08 120.10 o 1 2 0 1322.64 1457.33 24.58 o 2 2 0 1374.93 1501.75 26.19 o 3 2 0 2.42 6.88 2.54 o 4 2 0 65.05 60.65 4.99 o 5 2 0 225.81 237.93 16.81 o 6 2 0 61.28 74.32 9.24 o 7 2 0 350.33 369.11 26.62 o 8 2 0 29.42 16.90 13.45 o -8 3 0 58.02 82.13 16.26 o -7 3 0 162.69 148.24 15.40 o -6 3 0 16.66 36.05 11.72 o -5 3 0 434.63 401.13 14.40 o -4 3 0 2380.72 2269.73 41.87 o -3 3 0 400.36 301.91 16.81 o -2 3 0 820.19 848.60 17.28 o -1 3 0 131.63 79.49 6.45 o 0 3 0 270.46 350.89 8.93 o 1 3 0 1259.09 1341.35 25.76 o 2 3 0 804.98 844.87 16.75 o 3 3 0 1224.27 1227.12 23.70 o 4 3 0 1566.40 1537.65 29.81 o 5 3 0 24.42 38.06 9.81 o 6 3 0 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448.38 525.09 29.80 o -1 11 0 89.45 86.96 20.71 o 0 11 0 0.44 -9.81 9.63 o 1 11 0 77.05 91.85 17.08 o 2 11 0 16.55 23.44 14.26 o 3 11 0 35.03 54.51 19.17 o -4 12 0 14.23 -8.45 13.26 o -3 12 0 26.08 27.25 14.81 o -2 12 0 36.55 41.52 14.26 o -1 12 0 868.59 912.47 42.70 o 0 12 0 169.05 169.79 21.80 o 1 12 0 71.91 64.50 18.17 o 2 12 0 50.93 67.59 18.90 o -3 13 0 12.18 7.09 13.45 o -1 13 0 14.72 -17.53 11.99 o 0 13 0 19.61 1.91 14.26 o -1 -13 1 330.06 330.77 29.71 o 0 -13 1 95.65 110.83 20.71 o 2 -13 1 295.65 307.79 27.07 o 3 -13 1 8.56 5.63 13.45 o -2 -12 1 375.70 411.90 33.52 o -1 -12 1 4.34 15.81 13.17 o 0 -12 1 138.18 120.74 18.99 o 1 -12 1 3.96 13.82 11.22 o 2 -12 1 88.46 86.12 16.72 o 3 -12 1 225.34 269.00 24.35 o 4 -12 1 95.26 99.30 18.44 o 5 -12 1 313.92 292.71 28.25 o -4 -11 1 4.15 -7.18 15.35 o -3 -11 1 66.15 61.32 19.35 o -2 -11 1 29.06 33.16 15.35 o -1 -11 1 318.48 326.14 26.44 o 0 -11 1 46.64 32.98 13.26 o 1 -11 1 915.16 972.25 44.83 o 2 -11 1 10.03 4.00 9.63 o 3 -11 1 139.48 116.28 18.08 o 4 -11 1 56.00 82.76 16.99 o 5 -11 1 47.82 25.71 14.54 o 6 -11 1 93.47 74.59 19.35 o -4 -10 1 7.26 15.17 16.44 o -3 -10 1 352.12 347.13 28.16 o -2 -10 1 140.10 154.08 19.53 o -1 -10 1 65.74 58.78 13.90 o 0 -10 1 2.75 0.22 5.97 o 1 -10 1 73.17 67.83 9.02 o 2 -10 1 7.44 -0.73 9.36 o 3 -10 1 396.88 366.57 25.89 o 4 -10 1 14.31 15.53 12.26 o 5 -10 1 630.87 638.11 36.07 o 6 -10 1 84.45 106.20 19.90 o -5 -9 1 96.39 123.28 23.17 o -4 -9 1 0.39 11.36 13.63 o -3 -9 1 104.46 91.21 16.99 o -2 -9 1 90.60 99.20 16.17 o -1 -9 1 905.29 898.80 24.37 o 0 -9 1 3.85 6.09 7.63 o 1 -9 1 1422.44 1359.54 31.89 o 2 -9 1 175.64 175.44 22.80 o 3 -9 1 128.08 149.99 17.26 o 4 -9 1 0.35 1.73 9.18 o 5 -9 1 124.69 108.29 17.08 o 6 -9 1 294.09 347.03 28.98 o 7 -9 1 10.36 9.27 13.35 o -6 -8 1 42.40 58.60 20.26 o -5 -8 1 141.47 93.94 18.62 o -4 -8 1 105.51 120.55 18.17 o -3 -8 1 1018.33 985.14 41.88 o -2 -8 1 1140.54 1086.16 41.97 o -1 -8 1 64.54 65.32 7.24 o 0 -8 1 337.74 400.62 19.76 o 1 -8 1 8.75 6.89 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