#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2010880.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_2010880_Fobs loop_ _publ_author_name 'Maniukiewicz, Waldemar' 'Bukowska-Strzy\.zewska, Maria' _publ_section_title ; A 1:1 cocrystal of di-\m-chloro-bis{[N-(1-hydroxybut-2-yl)salicylideneiminato-N,O,O']copper(II)} monohydrate and its methanol solvate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 562 _journal_page_last 563 _journal_volume 56 _journal_year 2000 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.100 _cell_angle_beta 71.710 _cell_angle_gamma 69.930 _cell_length_a 12.8770 _cell_length_b 15.0790 _cell_length_c 16.2120 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.8387 _[local]_cod_data_source_file av1033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title av1033 _shelx_refln_list_code 4 _shelx_f_calc_maximum 330.74 _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 33810.84 28232.26 495.27 o 3 0 0 11772.35 10794.72 222.02 o 4 0 0 4467.84 4908.71 78.28 o 5 0 0 6819.14 6639.11 111.89 o 6 0 0 39.75 55.10 10.36 o 7 0 0 535.66 526.36 17.78 o 8 0 0 793.68 731.87 21.74 o 9 0 0 3301.01 3212.25 57.63 o 10 0 0 3204.35 2810.43 64.29 o 11 0 0 212.58 149.14 17.27 o 12 0 0 1.84 -6.66 15.76 o 14 0 0 793.28 920.52 35.98 o -13 1 0 83.60 155.03 20.64 o -12 1 0 121.97 122.76 18.37 o -11 1 0 882.71 858.67 29.24 o -10 1 0 600.89 550.96 21.06 o -9 1 0 3087.43 2914.82 55.02 o -8 1 0 13.43 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772.31 28.23 o 8 4 15 26.13 50.39 16.60 o 10 4 15 87.92 95.04 20.31 o 12 4 15 159.98 213.76 23.34 o -5 5 15 124.57 158.32 26.96 o -4 5 15 707.96 792.03 37.58 o -2 5 15 1277.03 1357.57 43.56 o -1 5 15 147.58 147.70 22.33 o 0 5 15 214.60 231.18 32.52 o 1 5 15 290.23 259.09 22.58 o 2 5 15 27.22 29.07 16.68 o 4 5 15 567.63 601.10 28.56 o 5 5 15 1866.17 2013.35 39.85 o 6 5 15 5.64 30.84 18.87 o 7 5 15 1523.52 1555.82 36.32 o 8 5 15 127.05 137.42 20.14 o 10 5 15 1080.21 958.44 33.96 o 11 5 15 8.32 42.55 19.21 o 12 5 15 254.85 251.59 25.53 o -4 6 15 68.92 76.17 20.64 o -3 6 15 3.90 -19.46 19.46 o -2 6 15 314.89 414.38 29.57 o -1 6 15 40.66 42.38 18.54 o 0 6 15 32.04 73.22 23.68 o 1 6 15 105.34 119.06 19.97 o 2 6 15 1080.66 1115.07 36.57 o 3 6 15 1888.29 1902.21 44.07 o 4 6 15 71.72 62.69 17.53 o 5 6 15 269.49 283.19 21.49 o 6 6 15 516.92 505.38 22.83 o 7 6 15 15.30 2.02 17.02 o 8 6 15 12.77 13.40 15.59 o 9 6 15 422.78 384.39 27.13 o 10 6 15 192.24 114.93 21.74 o 11 6 15 119.88 91.42 21.49 o 12 6 15 758.06 761.27 34.21 o -4 7 15 153.52 170.71 21.49 o -3 7 15 24.80 28.98 19.46 o -2 7 15 484.90 524.42 28.98 o -1 7 15 231.91 220.17 20.98 o 0 7 15 106.11 98.57 13.77 o 1 7 15 41.94 75.33 20.14 o 2 7 15 23.53 48.20 18.79 o 3 7 15 469.22 490.80 23.00 o 4 7 15 248.37 271.06 22.50 o 5 7 15 53.78 92.60 19.13 o 6 7 15 827.74 807.53 33.79 o 7 7 15 513.44 514.99 26.79 o 8 7 15 1323.13 1370.37 40.11 o 9 7 15 53.32 50.98 18.79 o 10 7 15 777.65 772.81 27.47 o 11 7 15 90.94 71.70 20.05 o 12 7 15 31.46 24.43 19.55 o -4 8 15 52.84 41.62 21.15 o -3 8 15 31.11 6.07 21.91 o -2 8 15 123.26 89.48 23.34 o -1 8 15 931.13 899.88 28.82 o 0 8 15 338.89 362.78 25.53 o 1 8 15 2022.93 1985.04 54.94 o 2 8 15 2.99 25.28 20.73 o 3 8 15 2.20 14.75 18.79 o 4 8 15 322.83 300.13 21.82 o 5 8 15 867.80 800.03 29.15 o 6 8 15 1920.76 1911.06 44.66 o 7 8 15 13.70 62.35 17.02 o 8 8 15 31.21 20.64 15.92 o 9 8 15 91.47 88.81 21.57 o 10 8 15 41.77 44.07 17.53 o 11 8 15 2.09 -9.94 18.54 o 12 8 15 265.01 316.30 25.70 o -4 9 15 453.95 573.97 33.70 o -3 9 15 38.85 9.52 21.40 o -2 9 15 1.29 26.63 20.90 o -1 9 15 22.70 12.72 17.78 o 0 9 15 830.66 769.42 41.83 o 1 9 15 40.11 35.98 19.88 o 2 9 15 719.47 745.60 29.41 o 3 9 15 109.22 69.68 19.30 o 4 9 15 313.45 260.44 21.91 o 5 9 15 249.53 263.22 20.39 o 7 9 15 837.38 836.94 32.02 o 8 9 15 12.56 -16.18 16.18 o 9 9 15 25.25 37.92 18.03 o 10 9 15 1301.88 1200.76 32.36 o 11 9 15 0.74 27.72 18.45 o 12 9 15 360.69 438.65 28.56 o -2 10 15 343.12 322.03 29.74 o -1 10 15 17.47 14.58 18.37 o 0 10 15 10.82 29.32 20.64 o 1 10 15 1388.22 1384.11 36.91 o 2 10 15 425.28 448.67 26.29 o 3 10 15 333.27 364.42 27.13 o 4 10 15 387.14 415.06 26.20 o 5 10 15 24.00 50.55 17.53 o 6 10 15 216.39 205.42 22.41 o 7 10 15 618.52 607.50 31.18 o 8 10 15 124.68 166.16 20.56 o 9 10 15 52.49 27.72 19.97 o 10 10 15 401.16 390.37 29.32 o 11 10 15 133.09 146.27 24.27 o 12 10 15 219.62 243.76 27.22 o -2 11 15 184.14 144.33 25.61 o -1 11 15 24.31 13.40 19.38 o 0 11 15 8.48 -2.23 12.80 o 1 11 15 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