#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:23:45 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180859 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/90/2019002.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_2019002_Fobs loop_ _publ_author_name 'Lah, Nina' 'Lapanje, Katja' _publ_section_title ; Bromidobis[2-(pyridin-2-yl)methanol-\k^2^N,O]copper(II) bromide monohydrate ; _journal_coeditor_code SK3487 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 624 _journal_page_last 626 _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 74.974 _cell_angle_beta 72.481 _cell_angle_gamma 76.590 _cell_length_a 7.9681 _cell_length_b 9.8543 _cell_length_c 11.1812 _exptl_crystal_F_000 450.00 _reflns_d_resolution_high 0.7696 _cod_data_source_file sk3487Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo362 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 193.46 _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 4964.49 5413.26 113.17 o 3 0 0 693.38 716.34 52.68 o 4 0 0 1053.41 1082.04 38.26 o 5 0 0 184.91 179.59 17.25 o 6 0 0 1418.71 1248.99 58.49 o 7 0 0 1510.65 1413.73 96.65 o 8 0 0 4294.52 3907.35 124.60 o 9 0 0 170.51 175.64 27.03 o -9 1 0 87.56 61.34 31.41 o -8 1 0 225.32 238.98 31.23 o -7 1 0 188.10 189.72 26.12 o -6 1 0 95.70 108.49 32.49 o -5 1 0 508.08 548.88 31.03 o -4 1 0 1034.86 977.03 67.32 o -3 1 0 16039.09 16352.47 253.98 o -2 1 0 1957.50 2028.14 52.15 o -1 1 0 7608.10 7950.51 125.76 o 1 1 0 3316.75 3514.92 146.88 o 2 1 0 866.76 933.61 34.49 o 3 1 0 153.72 147.85 16.47 o 4 1 0 523.18 575.87 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126.49 o 2 -11 1 262.81 310.78 76.67 o -6 -10 1 33.05 32.13 20.78 o -5 -10 1 67.56 83.83 38.90 o -4 -10 1 256.25 268.98 58.63 o -3 -10 1 210.23 274.95 59.22 o -2 -10 1 2310.64 2531.43 172.49 o -1 -10 1 623.80 798.97 92.99 o 0 -10 1 33.98 40.74 10.82 o 1 -10 1 91.42 111.72 43.28 o 2 -10 1 325.09 411.16 79.94 o 3 -10 1 25.93 26.48 20.76 o 4 -10 1 139.19 -39.47 58.47 o -7 -9 1 6.63 -24.49 24.91 o -6 -9 1 0.99 9.56 22.25 o -5 -9 1 2182.52 2322.18 163.70 o -4 -9 1 648.41 654.97 84.25 o -3 -9 1 1784.47 1860.55 138.01 o -2 -9 1 778.95 816.77 88.90 o -1 -9 1 68.94 79.15 16.20 o 0 -9 1 516.91 528.23 56.76 o 1 -9 1 293.36 262.40 23.71 o 2 -9 1 140.06 102.95 38.41 o 3 -9 1 3743.31 3680.28 242.20 o 4 -9 1 65.57 2.19 35.78 o 5 -9 1 1175.00 1272.18 154.30 o -8 -8 1 372.58 253.74 66.66 o -7 -8 1 236.50 193.89 50.69 o -6 -8 1 878.07 936.61 57.60 o -5 -8 1 1473.53 1536.91 69.09 o -4 -8 1 18.02 17.44 7.88 o -3 -8 1 154.88 187.02 22.01 o -2 -8 1 3.63 3.57 4.73 o -1 -8 1 15.78 59.46 25.38 o 0 -8 1 736.92 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