#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017503.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_2017503_Fobs loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Voitekhovich, Sergei V.' 'Ivashkevich, Ludmila S.' 'Gaponik, Pavel N.' _publ_section_title ; A tetrazol-5-yl analogue of glycine, 5-ammoniomethyl-1H-tetrazolide, and its copper(II) complex ; _journal_coeditor_code EG3037 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m22 _journal_page_last m25 _journal_volume 66 _journal_year 2010 _space_group_IT_number 144 _symmetry_space_group_name_Hall 'P 31' _symmetry_space_group_name_H-M 'P 31' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _cell_length_a 7.3048 _cell_length_b 7.3048 _cell_length_c 6.9003 _exptl_crystal_F_000 156.00 _reflns_d_resolution_high 0.7101 _[local]_cod_data_source_file eg3037Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sj09 in P3(1) November 2009' _shelx_refln_list_code 4 _shelx_f_calc_maximum 61.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 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 0 1 0 23.38 20.48 0.15 o -1 2 0 3733.50 3267.75 70.20 o 0 2 0 596.98 623.05 10.00 o -2 3 0 459.23 476.29 7.78 o -1 3 0 641.53 662.40 5.63 o 0 3 0 163.52 180.94 1.98 o -3 4 0 61.75 64.77 0.68 o -2 4 0 9.19 10.94 0.35 o -1 4 0 133.74 134.59 1.58 o 0 4 0 433.39 441.95 6.00 o -4 5 0 55.43 50.94 1.13 o -3 5 0 39.42 41.69 0.56 o -2 5 0 64.77 70.47 1.27 o -1 5 0 7.93 9.17 0.11 o 0 5 0 87.47 87.07 2.08 o -5 6 0 8.40 8.76 0.15 o -4 6 0 1.95 1.96 0.06 o -3 6 0 57.83 52.58 0.57 o -2 6 0 106.35 102.12 2.60 o -1 6 0 3.33 4.13 0.13 o 0 6 0 4.87 4.87 0.18 o -6 7 0 30.83 31.02 0.44 o -5 7 0 11.32 11.50 0.28 o -4 7 0 34.03 33.67 0.43 o -3 7 0 9.54 9.26 0.12 o -2 7 0 7.73 7.67 0.11 o -1 7 0 82.05 79.44 0.81 o 0 7 0 3.13 3.22 0.13 o -7 8 0 4.15 4.66 0.19 o -6 8 0 7.02 7.59 0.12 o -5 8 0 2.76 2.65 0.10 o -4 8 0 9.95 10.57 0.14 o -3 8 0 26.14 26.37 0.32 o -2 8 0 1.24 1.16 0.07 o -1 8 0 0.43 0.30 0.06 o 0 8 0 13.06 13.85 0.20 o -8 9 0 2.24 2.15 0.18 o -7 9 0 2.28 2.54 0.14 o -6 9 0 6.72 6.85 0.17 o -5 9 0 3.04 3.07 0.09 o -4 9 0 9.13 8.42 0.13 o -3 9 0 0.16 0.23 0.06 o -2 9 0 6.21 6.17 0.24 o -1 9 0 0.48 0.45 0.07 o -7 10 0 2.78 2.67 0.10 o -6 10 0 0.40 0.47 0.08 o -5 10 0 1.46 1.51 0.10 o -4 10 0 2.77 2.95 0.11 o -3 10 0 3.52 4.02 0.12 o -1 1 1 621.66 683.89 11.40 o 0 1 1 234.16 234.78 3.16 o 1 1 1 208.65 198.48 2.19 o -3 2 1 216.50 232.08 1.27 o -2 2 1 131.80 148.80 3.24 o -1 2 1 402.37 392.29 1.80 o 0 2 1 89.80 93.23 1.65 o 1 2 1 23.51 22.75 0.30 o 2 2 1 110.37 117.96 1.07 o -5 3 1 55.94 58.42 0.90 o -4 3 1 152.88 149.22 3.21 o -3 3 1 53.58 60.08 3.22 o -2 3 1 70.18 58.86 1.02 o -1 3 1 39.59 41.91 0.68 o 0 3 1 84.78 97.83 2.65 o 1 3 1 103.00 112.54 1.04 o 2 3 1 51.50 53.20 1.62 o 3 3 1 84.84 85.04 1.04 o -7 4 1 5.48 5.16 0.11 o -6 4 1 5.23 6.73 0.84 o -5 4 1 176.07 181.30 8.01 o -4 4 1 47.57 51.52 2.77 o -3 4 1 287.63 262.39 2.49 o -2 4 1 18.06 20.16 0.37 o -1 4 1 11.75 10.66 0.22 o 0 4 1 51.38 54.78 0.67 o 1 4 1 43.53 48.32 0.62 o 2 4 1 16.91 15.56 0.20 o 3 4 1 1.10 1.12 0.07 o 4 4 1 7.18 7.70 0.14 o -9 5 1 1.02 1.23 0.09 o -8 5 1 0.06 0.00 0.06 o -7 5 1 51.45 52.64 0.71 o -6 5 1 19.49 19.23 0.24 o -5 5 1 72.15 77.08 6.24 o -4 5 1 31.16 32.20 0.62 o -3 5 1 16.21 15.88 0.29 o -2 5 1 61.95 65.62 1.13 o -1 5 1 57.01 56.59 1.08 o 0 5 1 8.84 9.14 0.14 o 1 5 1 23.26 23.93 0.30 o 2 5 1 4.41 4.77 0.28 o 3 5 1 5.80 6.54 0.14 o 4 5 1 0.97 1.14 0.09 o 5 5 1 2.83 2.90 0.23 o -10 6 1 1.03 1.07 0.11 o -9 6 1 5.00 4.93 0.14 o -8 6 1 3.81 3.56 0.12 o -7 6 1 4.66 5.00 0.12 o -6 6 1 93.82 93.21 3.68 o -5 6 1 11.82 12.91 0.26 o -4 6 1 77.93 75.22 1.41 o -3 6 1 21.41 19.95 0.37 o -2 6 1 20.65 20.14 0.38 o -1 6 1 34.62 35.25 0.69 o 0 6 1 6.62 7.11 0.20 o 1 6 1 4.84 5.50 0.12 o 2 6 1 2.54 2.95 0.11 o 3 6 1 0.83 0.84 0.08 o 4 6 1 0.38 0.36 0.15 o -9 7 1 1.59 1.42 0.10 o -8 7 1 15.66 15.36 0.22 o -7 7 1 2.08 1.76 0.12 o -6 7 1 26.25 25.98 0.47 o -5 7 1 41.11 37.42 0.62 o -4 7 1 4.94 4.81 0.15 o -3 7 1 31.77 30.31 0.51 o -2 7 1 17.90 17.78 0.33 o -1 7 1 6.73 6.74 0.19 o 0 7 1 19.61 20.88 0.30 o 1 7 1 0.51 0.51 0.10 o 2 7 1 2.95 3.32 0.12 o -9 8 1 1.56 1.56 0.12 o -8 8 1 2.51 2.24 0.11 o -7 8 1 14.18 13.83 0.29 o -6 8 1 8.79 7.49 0.20 o -5 8 1 5.64 6.08 0.18 o -4 8 1 10.70 10.88 0.25 o -3 8 1 7.05 6.79 0.20 o -2 8 1 14.01 13.46 0.29 o -1 8 1 0.16 0.19 0.09 o 0 8 1 4.37 5.09 0.14 o 1 8 1 3.94 4.42 0.14 o -8 9 1 5.53 5.72 0.22 o -7 9 1 0.28 0.13 0.13 o -6 9 1 3.11 2.95 0.17 o -5 9 1 2.36 2.22 0.15 o -4 9 1 0.16 0.12 0.08 o -3 9 1 0.78 0.95 0.12 o -2 9 1 3.63 4.14 0.19 o -1 9 1 4.14 4.51 0.20 o -6 10 1 5.28 5.65 0.23 o -5 10 1 0.12 0.10 0.11 o -4 10 1 0.13 0.15 0.11 o -1 1 2 6.17 7.53 0.12 o 0 1 2 949.98 921.67 10.77 o 1 1 2 301.90 296.51 1.31 o -3 2 2 40.33 40.07 1.43 o -2 2 2 88.58 94.05 3.03 o -1 2 2 73.05 77.61 1.01 o 0 2 2 431.13 444.88 6.19 o 1 2 2 89.59 99.27 0.92 o 2 2 2 168.21 177.47 3.20 o -5 3 2 4.34 4.48 0.09 o -4 3 2 3.47 3.82 0.11 o -3 3 2 408.35 410.83 22.02 o -2 3 2 26.34 26.70 0.51 o -1 3 2 97.08 101.23 1.28 o 0 3 2 49.43 46.23 0.82 o 1 3 2 198.08 198.58 1.49 o 2 3 2 58.30 58.99 0.72 o 3 3 2 54.63 52.31 0.68 o -7 4 2 12.15 10.52 0.17 o -6 4 2 21.34 19.99 0.44 o -5 4 2 14.25 14.92 0.34 o -4 4 2 18.67 16.11 0.61 o -3 4 2 33.84 33.65 0.63 o -2 4 2 8.50 10.27 0.20 o -1 4 2 225.98 224.08 2.20 o 0 4 2 35.11 35.54 1.35 o 1 4 2 49.33 50.03 1.97 o 2 4 2 14.80 15.57 0.21 o 3 4 2 43.67 43.60 0.52 o 4 4 2 26.49 26.26 0.33 o -9 5 2 3.18 3.47 0.18 o -8 5 2 1.99 1.83 0.09 o -7 5 2 24.73 24.50 0.80 o -6 5 2 87.96 80.72 2.72 o -5 5 2 23.16 23.63 1.72 o -4 5 2 27.18 24.95 0.43 o -3 5 2 2.26 3.05 0.11 o -2 5 2 121.22 116.17 1.85 o -1 5 2 1.39 1.19 0.09 o 0 5 2 59.38 62.00 1.74 o 1 5 2 19.70 19.66 0.26 o 2 5 2 46.23 47.15 1.20 o 3 5 2 3.36 3.66 0.36 o 4 5 2 1.63 1.96 0.20 o 5 5 2 13.93 14.42 0.40 o -10 6 2 1.78 2.22 0.12 o -9 6 2 15.32 15.41 0.23 o -8 6 2 17.32 16.17 0.23 o -7 6 2 0.10 0.14 0.06 o -6 6 2 5.00 4.86 0.11 o -5 6 2 49.13 42.11 0.72 o -4 6 2 78.01 67.76 1.23 o -3 6 2 7.34 6.19 0.16 o -2 6 2 30.71 30.68 0.52 o -1 6 2 5.21 5.12 0.15 o 0 6 2 45.89 45.24 0.58 o 1 6 2 20.54 20.66 0.42 o 2 6 2 6.08 6.70 0.17 o 3 6 2 10.48 11.02 0.27 o 4 6 2 9.24 10.35 0.21 o -9 7 2 2.20 2.40 0.13 o -8 7 2 0.24 0.15 0.07 o -7 7 2 57.02 54.12 1.06 o -6 7 2 1.30 1.07 0.11 o -5 7 2 1.72 1.48 0.12 o -4 7 2 8.09 7.68 0.19 o -3 7 2 31.59 29.37 0.51 o -2 7 2 10.78 11.31 0.24 o -1 7 2 15.14 14.99 0.31 o 0 7 2 1.66 1.80 0.23 o 1 7 2 10.27 10.25 0.60 o 2 7 2 5.40 5.91 0.15 o -9 8 2 5.60 5.55 0.18 o -8 8 2 0.66 0.55 0.14 o -7 8 2 9.42 9.74 0.24 o -6 8 2 8.11 7.04 0.20 o -5 8 2 2.66 2.37 0.14 o -4 8 2 1.24 1.39 0.12 o -3 8 2 0.32 0.30 0.10 o -2 8 2 8.42 8.61 0.23 o -1 8 2 7.50 7.09 0.23 o 0 8 2 1.34 1.33 0.14 o 1 8 2 1.09 1.35 0.18 o -8 9 2 2.74 2.45 0.17 o -7 9 2 1.80 1.57 0.15 o -6 9 2 11.36 11.61 0.27 o -5 9 2 1.86 1.67 0.13 o -4 9 2 7.77 8.71 0.24 o -3 9 2 3.29 3.18 0.17 o -2 9 2 2.78 2.61 0.17 o 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16.70 0.21 o -4 5 3 18.88 17.81 0.32 o -3 5 3 4.18 3.62 0.13 o -2 5 3 14.83 16.21 0.30 o -1 5 3 31.78 31.52 0.55 o 0 5 3 76.83 75.46 4.04 o 1 5 3 14.99 14.84 0.20 o 2 5 3 13.64 13.85 0.20 o 3 5 3 2.43 2.73 0.12 o 4 5 3 5.11 5.09 0.32 o -9 6 3 1.03 1.24 0.10 o -8 6 3 3.09 2.93 0.26 o -7 6 3 17.77 17.40 0.39 o -6 6 3 4.14 4.17 0.24 o -5 6 3 30.66 30.35 0.51 o -4 6 3 12.51 11.38 0.23 o -3 6 3 84.41 77.39 1.52 o -2 6 3 46.55 42.77 0.78 o -1 6 3 8.85 7.84 0.19 o 0 6 3 3.28 3.60 0.11 o 1 6 3 26.67 26.29 0.33 o 2 6 3 3.67 3.45 0.12 o 3 6 3 3.93 3.88 0.27 o -9 7 3 1.27 1.31 0.11 o -8 7 3 1.37 1.54 0.10 o -7 7 3 9.42 9.91 0.21 o -6 7 3 20.60 20.51 0.40 o -5 7 3 19.08 18.18 0.35 o -4 7 3 14.08 12.47 0.26 o -3 7 3 14.42 14.15 0.29 o -2 7 3 26.65 26.61 0.46 o -1 7 3 68.86 67.94 1.20 o 0 7 3 0.79 0.74 0.08 o 1 7 3 6.93 7.41 0.46 o 2 7 3 1.70 1.66 0.11 o -8 8 3 1.01 0.91 0.12 o -7 8 3 2.47 2.19 0.16 o -6 8 3 3.70 3.35 0.17 o -5 8 3 3.41 3.47 0.17 o -4 8 3 9.48 9.65 0.23 o -3 8 3 22.28 20.44 0.40 o 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-8 5 4 2.40 2.36 0.11 o -7 5 4 14.83 14.18 0.21 o -6 5 4 1.50 1.56 0.17 o -5 5 4 33.55 30.86 1.60 o -4 5 4 30.07 26.39 0.46 o -3 5 4 24.31 26.04 0.46 o -2 5 4 19.29 18.88 0.35 o -1 5 4 1.01 1.02 0.10 o 0 5 4 4.15 3.86 0.10 o 1 5 4 9.13 9.88 0.63 o 2 5 4 9.75 10.21 0.29 o 3 5 4 1.97 1.67 0.10 o 4 5 4 1.13 1.04 0.16 o -9 6 4 6.91 7.37 0.26 o -8 6 4 3.13 2.84 0.12 o -7 6 4 6.68 7.20 0.27 o -6 6 4 8.07 8.35 0.28 o -5 6 4 15.93 14.86 0.30 o -4 6 4 12.83 11.64 0.24 o -3 6 4 6.71 7.29 0.18 o -2 6 4 11.63 11.96 0.25 o -1 6 4 7.44 8.47 0.20 o 0 6 4 15.69 16.13 0.60 o 1 6 4 2.36 2.09 0.22 o 2 6 4 3.58 3.58 0.23 o 3 6 4 15.45 17.27 0.64 o -8 7 4 1.49 1.70 0.11 o -7 7 4 0.20 0.14 0.07 o -6 7 4 8.78 8.95 0.23 o -5 7 4 7.83 7.63 0.22 o -4 7 4 17.92 17.99 0.36 o -3 7 4 1.97 1.71 0.13 o -2 7 4 3.60 4.36 0.17 o -1 7 4 4.31 4.59 0.18 o 0 7 4 7.50 7.87 0.29 o 1 7 4 3.41 3.67 0.13 o -8 8 4 2.31 2.17 0.12 o -7 8 4 1.84 1.99 0.16 o -6 8 4 2.25 2.02 0.15 o -5 8 4 8.15 7.38 0.22 o -4 8 4 8.30 8.35 0.23 o -3 8 4 2.90 2.83 0.16 o -2 8 4 1.46 1.02 0.13 o -1 8 4 2.46 2.62 0.17 o 0 8 4 1.99 2.42 0.31 o -6 9 4 10.39 10.84 0.29 o -5 9 4 0.10 0.11 0.11 o -4 9 4 5.05 4.85 0.21 o -3 9 4 7.42 8.09 0.26 o -1 1 5 3.97 4.50 0.12 o 0 1 5 212.29 224.88 4.60 o 1 1 5 108.50 104.58 1.95 o -3 2 5 13.35 11.95 0.44 o -2 2 5 8.15 9.75 0.20 o -1 2 5 10.18 9.65 0.21 o 0 2 5 210.49 214.04 4.48 o 1 2 5 10.48 9.73 0.15 o 2 2 5 89.07 82.14 1.05 o -5 3 5 15.53 14.23 0.23 o -4 3 5 45.68 43.72 1.50 o -3 3 5 280.43 268.03 5.09 o -2 3 5 69.23 65.86 1.09 o -1 3 5 25.39 22.70 0.41 o 0 3 5 18.99 17.42 0.28 o 1 3 5 212.85 199.82 5.51 o 2 3 5 36.91 37.04 0.46 o 3 3 5 15.42 15.25 0.31 o -7 4 5 4.10 4.26 0.24 o -6 4 5 10.07 10.21 0.20 o -5 4 5 79.63 76.68 1.71 o -4 4 5 16.94 16.39 0.49 o -3 4 5 33.62 32.60 0.55 o -2 4 5 60.69 56.98 1.08 o -1 4 5 229.03 215.05 2.87 o 0 4 5 35.14 34.14 0.40 o 1 4 5 8.75 8.36 0.14 o 2 4 5 23.07 23.26 0.31 o 3 4 5 17.47 17.20 0.25 o 4 4 5 12.82 12.92 0.30 o -8 5 5 0.44 0.34 0.08 o -7 5 5 0.47 0.47 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