#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/07/2210751.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_2210751_Fobs loop_ _publ_author_name 'Odaba\,so\(glu, Mustafa' 'B\"uy\"ukg\"ung\"or, Orhan' _publ_section_title ; Bis(2,6-diaminopyridinium) oxalate dihydrate ; _journal_coeditor_code OB3017 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4543 _journal_page_last o4544 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 114.531 _cell_angle_gamma 90.000 _cell_length_a 8.0068 _cell_length_b 15.4788 _cell_length_c 7.0250 _exptl_crystal_F_000 364.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file ob3017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' TEST STRUCTURE D:\DATA\ORHANM38_DENE\ORHANM38' _shelx_refln_list_code 4 _shelx_f_calc_maximum 143.73 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' 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 1025.98 1056.91 12.52 o 2 0 0 147.14 129.15 2.26 o 3 0 0 7405.97 6928.56 146.13 o 4 0 0 102.68 89.92 1.58 o 5 0 0 87.57 98.60 4.03 o 6 0 0 1.23 1.07 0.48 o 7 0 0 33.47 32.02 1.02 o 8 0 0 30.03 22.36 0.52 o 1 1 0 2131.37 2082.51 31.19 o 2 1 0 1165.00 1051.78 74.83 o 3 1 0 6.24 7.03 0.37 o 4 1 0 806.65 888.55 13.69 o 5 1 0 29.42 30.42 0.97 o 6 1 0 19.14 20.50 0.45 o 7 1 0 156.53 143.28 2.53 o 8 1 0 22.83 19.48 0.64 o 0 2 0 1263.68 1257.71 11.57 o 1 2 0 1451.95 1557.81 5.06 o 2 2 0 515.03 509.84 7.62 o 3 2 0 404.97 362.76 7.95 o 4 2 0 598.29 576.54 6.27 o 5 2 0 102.92 102.57 2.85 o 6 2 0 9.53 8.51 0.39 o 7 2 0 7.76 8.55 0.32 o 8 2 0 34.11 30.08 0.64 o 1 3 0 2882.04 2969.15 71.09 o 2 3 0 1699.03 1669.41 25.37 o 3 3 0 280.72 279.68 3.32 o 4 3 0 729.33 739.79 8.91 o 5 3 0 414.34 389.12 8.10 o 6 3 0 3.13 3.84 0.33 o 7 3 0 15.13 12.88 0.33 o 8 3 0 2.56 2.45 0.31 o 0 4 0 421.97 420.69 4.75 o 1 4 0 3360.01 2807.74 300.62 o 2 4 0 1057.03 1071.22 7.24 o 3 4 0 161.63 165.06 1.23 o 4 4 0 111.88 104.74 1.75 o 5 4 0 361.25 348.17 4.91 o 6 4 0 6.64 6.52 0.40 o 7 4 0 0.00 -0.22 0.30 o 8 4 0 7.21 8.67 0.40 o 1 5 0 2040.24 2093.02 19.66 o 2 5 0 0.76 0.25 0.41 o 3 5 0 1.52 0.33 0.38 o 4 5 0 74.01 66.75 0.49 o 5 5 0 209.96 200.26 2.79 o 6 5 0 336.20 323.44 6.58 o 7 5 0 4.16 4.28 0.33 o 8 5 0 0.84 0.57 0.34 o 0 6 0 501.75 544.14 7.03 o 1 6 0 108.07 118.78 0.80 o 2 6 0 288.90 364.35 2.12 o 3 6 0 534.47 556.44 12.72 o 4 6 0 73.94 69.13 1.07 o 5 6 0 33.23 36.08 0.99 o 6 6 0 584.45 591.05 7.65 o 7 6 0 8.11 7.26 0.34 o 8 6 0 0.18 -0.01 0.32 o 1 7 0 1531.62 1706.76 29.81 o 2 7 0 12.18 10.48 0.44 o 3 7 0 10.95 12.36 0.49 o 4 7 0 141.84 139.27 3.07 o 5 7 0 10.63 10.52 0.45 o 6 7 0 230.61 229.81 3.87 o 7 7 0 7.78 7.14 0.34 o 8 7 0 38.80 37.41 0.90 o 0 8 0 98.85 97.09 0.81 o 1 8 0 150.49 158.00 1.62 o 2 8 0 1202.91 1354.00 8.55 o 3 8 0 0.91 1.12 0.36 o 4 8 0 0.15 1.08 0.40 o 5 8 0 449.08 456.87 4.37 o 6 8 0 62.16 62.49 2.13 o 7 8 0 1.18 1.20 0.39 o 8 8 0 11.05 13.15 0.61 o 1 9 0 327.52 302.57 4.80 o 2 9 0 593.02 639.49 6.92 o 3 9 0 19.28 17.20 0.58 o 4 9 0 207.94 192.26 5.55 o 5 9 0 443.44 434.59 15.23 o 6 9 0 58.56 57.20 1.03 o 7 9 0 3.57 3.43 0.35 o 0 10 0 97.88 106.38 2.25 o 1 10 0 2.83 3.77 0.54 o 2 10 0 38.32 36.06 0.79 o 3 10 0 181.46 186.15 2.48 o 4 10 0 9.25 10.01 0.36 o 5 10 0 1.97 3.27 0.37 o 6 10 0 0.51 0.43 0.33 o 7 10 0 0.10 0.78 0.36 o 1 11 0 26.07 26.42 0.55 o 2 11 0 57.69 62.23 0.58 o 3 11 0 0.79 1.40 0.33 o 4 11 0 15.37 17.19 0.37 o 5 11 0 0.15 -0.13 0.37 o 6 11 0 0.01 0.27 0.35 o 7 11 0 49.80 52.45 1.80 o 0 12 0 935.79 955.97 10.23 o 1 12 0 110.92 121.46 1.93 o 2 12 0 11.23 11.02 0.36 o 3 12 0 73.40 66.48 2.39 o 4 12 0 9.62 11.29 0.42 o 5 12 0 39.49 38.91 1.27 o 6 12 0 1.75 1.69 0.38 o 1 13 0 5.08 6.62 0.33 o 2 13 0 27.36 26.46 0.38 o 3 13 0 1.13 1.20 0.34 o 4 13 0 50.52 42.82 1.12 o 5 13 0 2.08 2.31 0.35 o 6 13 0 17.04 17.34 0.92 o 0 14 0 100.24 96.04 1.69 o 1 14 0 7.06 7.15 0.32 o 2 14 0 71.78 67.35 1.09 o 3 14 0 0.07 0.09 0.32 o 4 14 0 12.02 12.44 0.36 o 5 14 0 2.95 3.88 0.40 o 6 14 0 2.81 1.99 0.42 o 1 15 0 38.81 38.29 0.88 o 2 15 0 8.27 9.74 0.37 o 3 15 0 1.23 1.80 0.42 o 4 15 0 24.03 21.42 0.50 o 5 15 0 0.12 0.94 0.37 o 0 16 0 1.28 2.67 0.46 o 1 16 0 0.02 0.17 0.32 o 2 16 0 7.43 8.07 0.41 o 3 16 0 13.75 16.94 0.43 o 4 16 0 12.61 12.81 0.59 o 1 17 0 1.65 1.07 0.33 o 2 17 0 0.22 0.38 0.34 o 3 17 0 7.07 6.47 0.43 o 4 17 0 1.26 1.97 0.44 o 0 18 0 54.96 58.98 0.67 o 1 18 0 53.06 54.56 0.95 o 2 18 0 4.56 4.49 0.34 o -9 1 1 3.56 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0.17 0.36 o -2 5 1 1658.48 1691.65 34.25 o -1 5 1 28.44 26.56 0.49 o 0 5 1 292.01 284.02 2.24 o 1 5 1 2045.84 2114.01 27.47 o 2 5 1 52.09 53.69 0.47 o 3 5 1 53.98 55.18 0.96 o 4 5 1 51.59 49.81 0.79 o 5 5 1 26.93 27.35 0.70 o 6 5 1 51.34 48.81 0.92 o 7 5 1 36.35 39.89 0.59 o 8 5 1 0.38 0.69 0.33 o -8 6 1 10.06 9.61 0.39 o -7 6 1 28.88 28.65 0.70 o -6 6 1 2.69 3.17 0.33 o -5 6 1 55.04 56.42 1.26 o -4 6 1 137.12 128.14 2.84 o -3 6 1 30.49 33.31 0.45 o -2 6 1 536.84 567.82 3.42 o -1 6 1 426.96 459.11 2.24 o 0 6 1 116.09 121.39 1.63 o 1 6 1 65.79 72.66 1.33 o 2 6 1 64.21 67.53 0.77 o 3 6 1 17.28 19.83 0.38 o 4 6 1 2.25 2.59 0.33 o 5 6 1 51.45 48.53 1.18 o 6 6 1 106.24 109.57 1.74 o 7 6 1 12.00 12.20 0.39 o -8 7 1 1.12 1.43 0.38 o -7 7 1 18.34 16.96 0.52 o -6 7 1 183.81 195.72 2.50 o -5 7 1 5.16 3.92 0.33 o -4 7 1 7.42 7.74 0.36 o -3 7 1 314.65 324.02 4.64 o -2 7 1 71.75 65.29 0.63 o -1 7 1 227.77 233.15 4.67 o 0 7 1 80.17 80.14 0.87 o 1 7 1 190.32 197.30 1.25 o 2 7 1 627.76 657.97 5.75 o 3 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33.83 33.99 0.82 o -4 10 1 10.09 10.84 0.40 o -3 10 1 0.49 0.55 0.35 o -2 10 1 2.82 4.67 0.33 o -1 10 1 18.53 20.04 0.36 o 0 10 1 19.50 19.69 0.34 o 1 10 1 9.99 8.99 0.32 o 2 10 1 0.83 0.61 0.39 o 3 10 1 0.84 1.52 0.36 o 4 10 1 2.82 3.06 0.40 o 5 10 1 0.85 1.11 0.47 o 6 10 1 0.41 1.34 0.38 o 7 10 1 8.52 8.85 0.51 o -7 11 1 10.16 10.90 0.43 o -6 11 1 0.00 0.60 0.34 o -5 11 1 7.30 7.75 0.46 o -4 11 1 3.29 3.67 0.38 o -3 11 1 29.66 26.02 0.73 o -2 11 1 14.05 15.25 0.49 o -1 11 1 82.77 75.46 0.51 o 0 11 1 359.88 351.99 9.14 o 1 11 1 61.48 64.24 0.56 o 2 11 1 30.39 32.82 0.52 o 3 11 1 20.27 18.04 0.54 o 4 11 1 39.86 36.66 0.77 o 5 11 1 0.96 1.59 0.41 o 6 11 1 0.43 0.81 0.34 o -7 12 1 2.98 3.97 0.40 o -6 12 1 3.22 2.10 0.42 o -5 12 1 1.68 2.39 0.44 o -4 12 1 172.95 154.78 3.60 o -3 12 1 78.01 78.69 2.08 o -2 12 1 0.20 0.45 0.32 o -1 12 1 170.56 165.44 1.72 o 0 12 1 453.10 455.09 5.49 o 1 12 1 112.31 109.42 1.35 o 2 12 1 6.03 6.36 0.33 o 3 12 1 17.26 15.24 0.43 o 4 12 1 101.50 92.85 2.90 o 5 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-3 16 1 39.70 39.07 0.95 o -2 16 1 0.13 0.68 0.36 o -1 16 1 55.40 54.71 1.20 o 0 16 1 56.92 57.23 0.94 o 1 16 1 7.22 7.12 0.32 o 2 16 1 0.42 0.74 0.38 o 3 16 1 0.34 1.12 0.40 o 4 16 1 0.58 0.10 0.38 o -4 17 1 3.51 3.89 0.40 o -3 17 1 2.42 3.41 0.39 o -2 17 1 1.29 1.05 0.33 o -1 17 1 14.56 16.27 0.42 o 0 17 1 5.75 5.50 0.32 o 1 17 1 13.73 12.93 0.37 o 2 17 1 19.65 22.09 0.53 o 3 17 1 1.09 1.01 0.43 o -3 18 1 6.44 6.17 0.37 o -2 18 1 37.02 43.00 0.71 o -1 18 1 1.51 1.89 0.34 o 0 18 1 4.12 5.16 0.34 o 1 18 1 5.30 6.33 0.35 o 2 18 1 0.81 1.13 0.37 o -9 0 2 32.58 25.83 1.03 o -8 0 2 71.31 57.76 4.20 o -7 0 2 192.87 163.20 7.57 o -6 0 2 187.32 185.28 5.39 o -5 0 2 17.58 18.92 0.53 o -4 0 2 696.88 834.41 16.80 o -3 0 2 2376.43 2351.03 38.10 o -2 0 2 524.25 488.41 1.85 o -1 0 2 4810.53 4648.06 76.18 o 0 0 2 4268.85 4066.90 104.05 o 1 0 2 708.79 697.09 21.99 o 2 0 2 64.87 57.47 1.45 o 3 0 2 94.65 83.54 1.08 o 4 0 2 275.22 283.44 3.78 o 5 0 2 21.78 21.81 0.65 o 6 0 2 16.96 18.80 0.47 o 7 0 2 172.97 176.79 1.59 o -9 1 2 3.01 3.89 0.35 o -8 1 2 54.63 43.69 0.56 o -7 1 2 28.93 25.67 0.54 o -6 1 2 1.43 0.62 0.30 o -5 1 2 632.80 689.37 5.67 o -4 1 2 90.31 89.65 0.55 o -3 1 2 911.13 939.39 5.88 o -2 1 2 95.79 105.28 0.88 o -1 1 2 33.40 35.05 0.60 o 0 1 2 20659.00 20987.72 242.24 o 1 1 2 12.10 10.06 0.44 o 2 1 2 308.01 295.96 3.63 o 3 1 2 886.96 873.57 19.40 o 4 1 2 9.72 8.94 0.44 o 5 1 2 6.82 8.75 0.42 o 6 1 2 3.58 4.19 0.31 o 7 1 2 4.01 3.93 0.39 o -9 2 2 3.02 4.16 0.35 o -8 2 2 37.61 35.54 0.40 o -7 2 2 80.49 68.96 1.18 o -6 2 2 1.96 1.21 0.33 o -5 2 2 33.46 31.00 0.59 o -4 2 2 1464.99 1526.91 20.81 o -3 2 2 689.76 654.74 12.61 o -2 2 2 194.74 213.90 2.43 o -1 2 2 4121.19 3916.94 57.18 o 0 2 2 162.32 147.11 2.06 o 1 2 2 0.08 0.85 0.50 o 2 2 2 18.73 16.30 0.44 o 3 2 2 185.85 174.81 2.26 o 4 2 2 296.39 307.86 5.33 o 5 2 2 7.64 9.65 0.40 o 6 2 2 6.78 6.70 0.32 o 7 2 2 10.44 9.79 0.39 o -9 3 2 1.89 3.59 0.36 o -8 3 2 49.73 43.90 0.66 o -7 3 2 0.28 0.87 0.30 o -6 3 2 18.28 16.66 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