#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:24:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181040 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/20/2212039.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_2212039_Fobs loop_ _publ_author_name 'Tabatabaee, Masoumeh' 'Ghassemzadeh, Mitra' 'Jafari, Padideh' 'Khavasi, Hamid Reza' _publ_section_title ; Bis(creatininium) 2,5-dicarboxybenzene-1,4-dicarboxylate ; _journal_coeditor_code BI2143 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1001 _journal_page_last o1002 _journal_volume 63 _journal_year 2007 _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 97.418 _cell_angle_gamma 90.000 _cell_length_a 7.4863 _cell_length_b 12.8252 _cell_length_c 10.8456 _exptl_crystal_F_000 352.00 _reflns_d_resolution_high 0.7291 _cod_data_source_file bi2143Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' KH102 TABATABAEI/AZAD YAZD/09.08.85' _shelx_refln_list_code 4 _shelx_f_calc_maximum 57.90 _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 0 121.05 153.70 3.81 o 3 0 0 156.42 147.12 2.56 o 4 0 0 18.17 19.72 1.89 o 5 0 0 55.84 50.38 1.35 o 6 0 0 9.35 12.30 1.10 o 7 0 0 10.14 5.01 1.02 o 8 0 0 89.43 80.66 1.32 o 9 0 0 31.98 31.37 1.16 o 10 0 0 8.86 10.33 1.17 o 1 1 0 2.88 8.67 2.66 o 3 1 0 303.85 295.96 2.97 o 4 1 0 65.19 81.54 1.78 o 5 1 0 27.22 30.15 2.68 o 6 1 0 15.25 14.44 1.30 o 7 1 0 2.82 0.64 1.00 o 8 1 0 1.45 2.98 1.81 o 9 1 0 8.46 8.84 2.02 o 10 1 0 20.65 24.69 4.42 o 0 2 0 2030.87 1929.97 28.44 o 1 2 0 552.90 589.41 3.03 o 3 2 0 153.32 152.82 1.77 o 4 2 0 1111.45 1143.59 4.07 o 5 2 0 59.77 52.58 1.22 o 6 2 0 111.74 105.30 3.08 o 7 2 0 15.62 18.72 2.05 o 8 2 0 18.18 16.01 1.94 o 9 2 0 18.81 24.15 2.96 o 10 2 0 0.01 -0.24 0.67 o 1 3 0 1241.00 1245.57 12.63 o 3 3 0 174.71 155.37 1.78 o 4 3 0 14.20 12.42 0.89 o 5 3 0 45.80 54.35 1.22 o 6 3 0 41.04 39.37 0.83 o 7 3 0 67.71 70.51 2.52 o 8 3 0 20.36 22.65 1.44 o 9 3 0 0.09 2.35 0.66 o 10 3 0 0.42 -0.72 1.03 o 0 4 0 837.49 797.70 16.92 o 1 4 0 9.15 10.83 1.11 o 2 4 0 434.56 469.12 3.08 o 3 4 0 600.60 693.32 2.72 o 4 4 0 485.36 490.05 1.64 o 5 4 0 12.33 17.09 0.92 o 6 4 0 52.41 45.37 1.63 o 7 4 0 2.04 1.22 0.77 o 8 4 0 53.77 56.78 2.43 o 9 4 0 1.04 3.21 0.59 o 1 5 0 1.08 1.74 1.03 o 2 5 0 102.07 115.35 1.01 o 3 5 0 121.44 119.04 1.04 o 4 5 0 526.69 524.14 1.78 o 5 5 0 30.96 34.26 0.83 o 6 5 0 14.19 14.94 1.67 o 7 5 0 12.49 12.73 0.89 o 8 5 0 0.46 2.49 0.73 o 9 5 0 1.28 -0.23 1.25 o 0 6 0 1682.47 1779.10 6.04 o 1 6 0 399.80 405.83 4.18 o 2 6 0 1.60 0.33 0.74 o 3 6 0 816.00 854.75 6.54 o 4 6 0 63.59 65.30 1.79 o 5 6 0 189.02 197.33 2.66 o 6 6 0 14.56 16.37 0.91 o 7 6 0 103.31 104.12 0.93 o 8 6 0 45.84 32.70 0.82 o 9 6 0 8.52 9.96 0.98 o 1 7 0 884.76 924.84 5.76 o 2 7 0 83.03 77.06 1.17 o 3 7 0 4.08 3.74 0.80 o 4 7 0 58.86 61.33 0.84 o 5 7 0 13.90 13.58 1.04 o 6 7 0 47.49 46.76 0.93 o 7 7 0 160.76 150.54 1.49 o 8 7 0 77.64 70.86 4.37 o 9 7 0 20.08 22.98 0.87 o 0 8 0 941.98 906.17 3.37 o 1 8 0 4.36 2.04 0.77 o 2 8 0 1.89 4.32 0.64 o 3 8 0 33.11 27.92 0.75 o 4 8 0 21.65 23.12 1.72 o 5 8 0 270.98 244.24 1.84 o 6 8 0 80.61 76.24 1.90 o 7 8 0 1.84 2.59 0.85 o 8 8 0 10.37 11.61 0.87 o 9 8 0 5.05 5.90 1.58 o 1 9 0 2.58 5.90 0.80 o 2 9 0 736.89 731.41 4.84 o 3 9 0 462.93 435.97 4.22 o 4 9 0 83.89 93.08 0.93 o 5 9 0 95.92 88.36 2.26 o 6 9 0 127.55 122.34 0.91 o 7 9 0 10.31 8.65 1.42 o 8 9 0 8.92 13.63 1.22 o 0 10 0 1134.35 1094.97 24.49 o 1 10 0 52.88 43.16 1.03 o 2 10 0 504.42 479.09 3.61 o 3 10 0 31.20 29.18 0.80 o 4 10 0 101.23 93.63 1.53 o 5 10 0 0.66 1.69 0.74 o 6 10 0 8.57 4.95 1.24 o 7 10 0 23.38 26.09 2.56 o 8 10 0 0.66 1.64 1.48 o 1 11 0 70.36 66.80 1.95 o 2 11 0 30.11 34.09 0.81 o 3 11 0 246.66 222.86 2.18 o 4 11 0 189.73 179.39 1.16 o 5 11 0 12.59 10.64 0.87 o 6 11 0 0.54 4.41 1.45 o 7 11 0 0.77 2.90 2.17 o 0 12 0 176.87 167.89 4.70 o 1 12 0 843.22 824.22 10.31 o 2 12 0 2.31 3.38 0.84 o 3 12 0 0.92 3.37 1.57 o 4 12 0 17.91 20.82 1.78 o 5 12 0 0.39 2.26 0.66 o 6 12 0 33.07 30.47 2.13 o 7 12 0 6.39 9.59 1.13 o 1 13 0 0.28 0.91 0.81 o 2 13 0 2.31 4.60 0.73 o 3 13 0 70.41 81.51 1.59 o 4 13 0 139.99 131.61 4.44 o 5 13 0 20.83 19.34 1.17 o 6 13 0 1.02 0.69 1.57 o 0 14 0 6.01 6.11 1.07 o 1 14 0 5.19 3.43 1.09 o 2 14 0 0.02 0.51 0.87 o 3 14 0 74.90 78.74 1.38 o 4 14 0 3.42 2.56 0.75 o 5 14 0 16.53 19.07 1.95 o 6 14 0 53.47 51.64 3.17 o 1 15 0 7.63 8.97 0.81 o 2 15 0 64.82 66.17 0.77 o 3 15 0 1.39 2.19 0.74 o 4 15 0 0.86 1.51 0.87 o 5 15 0 13.74 12.24 0.80 o 0 16 0 1.13 -0.48 1.05 o 1 16 0 1.74 3.97 1.38 o 2 16 0 8.92 10.53 1.35 o 3 16 0 50.96 53.57 0.87 o 4 16 0 104.25 107.03 4.07 o 1 17 0 0.92 2.33 0.64 o 2 17 0 0.05 0.97 0.77 o -10 1 1 2.52 5.12 0.88 o -9 1 1 26.10 28.61 1.15 o -8 1 1 2.10 4.35 2.05 o -7 1 1 34.13 36.27 0.81 o -6 1 1 208.70 217.31 1.67 o -5 1 1 51.97 55.73 2.59 o -4 1 1 10.18 6.06 0.82 o -3 1 1 349.74 327.54 1.61 o -1 1 1 3352.95 3177.23 11.71 o 0 1 1 283.35 269.44 3.29 o 1 1 1 1920.29 1767.30 11.71 o 2 1 1 131.45 120.56 1.90 o 3 1 1 908.37 895.65 3.83 o 4 1 1 14.58 16.16 1.35 o 5 1 1 19.54 18.69 2.62 o 6 1 1 14.22 13.47 0.98 o 7 1 1 55.31 56.53 1.66 o 8 1 1 45.67 43.72 1.67 o 9 1 1 37.87 43.21 2.34 o 10 1 1 86.35 86.89 2.24 o -10 2 1 7.98 12.23 2.51 o -9 2 1 18.85 19.09 0.92 o -8 2 1 5.30 7.16 0.72 o -7 2 1 68.72 79.44 3.58 o -6 2 1 8.60 6.64 2.19 o -5 2 1 57.34 48.60 2.89 o -4 2 1 1287.97 1365.75 18.47 o -3 2 1 2115.54 2086.98 3.42 o -2 2 1 2035.19 1904.27 6.56 o 0 2 1 387.11 339.45 2.72 o 1 2 1 1055.29 990.19 16.10 o 2 2 1 1.73 2.72 1.78 o 3 2 1 627.57 644.42 14.92 o 4 2 1 130.46 145.64 3.71 o 5 2 1 263.42 266.54 2.87 o 6 2 1 167.22 164.33 2.36 o 7 2 1 18.09 18.60 0.76 o 8 2 1 5.81 7.44 0.98 o 9 2 1 1.79 3.55 1.51 o -10 3 1 0.68 3.79 1.20 o -9 3 1 9.70 12.99 1.35 o -8 3 1 1.79 2.76 1.08 o -7 3 1 21.60 21.22 0.77 o -6 3 1 33.36 31.95 1.49 o -5 3 1 21.14 16.12 0.74 o -4 3 1 105.85 97.27 1.17 o -3 3 1 1935.88 2012.03 5.39 o -1 3 1 73.39 94.14 1.61 o 0 3 1 39.03 38.57 1.65 o 1 3 1 1629.73 1577.80 21.85 o 2 3 1 638.19 660.15 4.45 o 3 3 1 755.79 861.61 3.07 o 4 3 1 120.20 126.51 1.29 o 5 3 1 0.59 2.50 1.01 o 6 3 1 3.07 5.41 0.78 o 7 3 1 147.48 155.21 3.32 o 8 3 1 1.37 3.08 0.59 o 9 3 1 9.47 10.82 0.87 o -9 4 1 39.26 38.33 1.75 o -8 4 1 0.09 0.41 2.11 o -7 4 1 0.05 1.46 1.64 o -6 4 1 38.59 35.12 0.78 o -5 4 1 249.41 256.36 1.04 o -3 4 1 0.48 1.78 0.84 o -2 4 1 139.69 134.03 2.27 o -1 4 1 1715.40 1738.37 5.47 o 0 4 1 693.79 711.06 6.93 o 1 4 1 116.07 128.40 1.32 o 2 4 1 3.54 3.03 1.41 o 3 4 1 1.19 1.75 0.84 o 4 4 1 866.02 919.54 2.48 o 5 4 1 32.83 33.81 1.89 o 6 4 1 0.01 5.04 1.05 o 7 4 1 51.86 55.70 1.23 o 8 4 1 33.88 37.31 3.09 o 9 4 1 34.35 33.69 0.92 o -9 5 1 158.87 152.10 1.05 o -8 5 1 1.36 3.96 1.73 o -7 5 1 29.47 30.06 1.18 o -6 5 1 31.05 26.75 1.30 o -5 5 1 276.95 294.88 5.36 o -4 5 1 1102.04 1101.52 6.11 o -3 5 1 8.42 12.46 0.84 o -2 5 1 1004.63 1084.65 11.93 o 0 5 1 5.19 6.72 1.03 o 1 5 1 138.10 165.99 1.33 o 2 5 1 8.62 9.79 0.83 o 3 5 1 93.99 113.10 1.01 o 4 5 1 226.59 239.58 1.50 o 5 5 1 296.66 298.90 6.59 o 6 5 1 356.29 352.41 1.45 o 7 5 1 1.77 2.87 1.34 o 8 5 1 39.49 33.41 0.89 o 9 5 1 1.74 3.68 0.74 o -9 6 1 0.13 1.77 0.60 o -8 6 1 57.49 48.23 1.56 o -7 6 1 226.85 230.31 2.04 o -6 6 1 393.44 391.51 4.20 o -5 6 1 46.41 45.85 2.34 o -4 6 1 17.70 20.23 1.07 o -3 6 1 62.58 63.65 1.08 o -2 6 1 202.68 210.29 1.77 o -1 6 1 23.10 32.65 0.91 o 0 6 1 255.96 275.55 1.42 o 1 6 1 1183.85 1199.10 11.33 o 2 6 1 187.57 207.35 1.19 o 3 6 1 6.76 8.06 1.14 o 4 6 1 44.48 43.26 1.61 o 5 6 1 34.27 37.87 0.97 o 6 6 1 2.99 4.09 1.21 o 7 6 1 196.22 183.21 2.19 o 8 6 1 5.35 7.87 1.31 o 9 6 1 13.67 10.12 0.90 o -9 7 1 0.00 0.23 2.45 o -8 7 1 27.31 24.93 2.50 o -7 7 1 47.92 44.41 1.13 o -6 7 1 130.01 132.60 2.39 o -5 7 1 7.64 11.53 0.69 o -4 7 1 0.00 -0.87 0.87 o -3 7 1 321.43 348.82 2.56 o -2 7 1 120.26 128.37 1.08 o -1 7 1 133.81 133.46 1.11 o 0 7 1 75.59 85.69 0.96 o 1 7 1 168.89 153.72 1.31 o 2 7 1 6.86 8.71 1.44 o 3 7 1 305.53 341.22 2.16 o 4 7 1 10.94 13.74 0.91 o 5 7 1 33.46 27.73 1.23 o 6 7 1 0.53 -0.86 0.86 o 7 7 1 42.65 39.38 1.26 o 8 7 1 1.44 3.03 2.04 o 9 7 1 0.54 0.31 1.42 o -9 8 1 13.80 13.87 1.61 o -8 8 1 1.54 1.17 1.01 o -7 8 1 1.82 1.05 0.93 o -6 8 1 0.01 -1.08 1.08 o -5 8 1 136.38 133.53 1.97 o -4 8 1 17.16 19.42 1.66 o -3 8 1 361.18 332.16 1.39 o -2 8 1 327.74 335.44 1.92 o -1 8 1 131.54 140.89 1.16 o 0 8 1 431.81 455.98 3.48 o 1 8 1 659.97 619.00 2.11 o 2 8 1 82.56 96.48 0.97 o 3 8 1 19.01 19.86 0.73 o 4 8 1 43.22 37.15 1.50 o 5 8 1 302.32 288.07 4.07 o 6 8 1 0.08 0.86 0.83 o 7 8 1 38.80 39.75 1.10 o 8 8 1 5.49 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5 13 1 66.66 69.84 1.49 o 6 13 1 22.15 23.98 0.74 o -6 14 1 7.03 6.48 0.84 o -5 14 1 1.43 1.69 0.99 o -4 14 1 18.16 18.86 0.94 o -3 14 1 15.35 16.57 1.45 o -2 14 1 1.07 4.15 1.20 o -1 14 1 29.67 31.27 0.78 o 0 14 1 96.44 98.47 1.82 o 1 14 1 26.07 29.29 0.72 o 2 14 1 151.13 147.63 1.55 o 3 14 1 96.37 95.04 1.84 o 4 14 1 3.58 5.80 1.36 o 5 14 1 57.34 63.07 0.93 o 6 14 1 41.71 35.93 1.75 o -5 15 1 10.07 12.25 1.61 o -4 15 1 0.65 -0.04 1.36 o -3 15 1 84.02 86.66 1.25 o -2 15 1 7.40 9.60 0.74 o -1 15 1 249.14 238.50 1.83 o 0 15 1 24.66 27.62 1.52 o 1 15 1 6.70 4.60 0.75 o 2 15 1 99.17 109.45 1.10 o 3 15 1 1.18 2.59 0.59 o 4 15 1 10.57 11.99 1.39 o 5 15 1 17.61 16.44 2.46 o -4 16 1 0.48 1.88 0.90 o -3 16 1 30.65 28.95 0.84 o -2 16 1 7.96 8.25 1.28 o -1 16 1 0.07 0.82 0.72 o 0 16 1 1.18 1.14 1.04 o 1 16 1 6.74 8.03 0.89 o 2 16 1 31.26 30.12 0.81 o 3 16 1 51.34 51.32 1.12 o 4 16 1 0.07 0.43 1.11 o -2 17 1 5.12 5.59 0.79 o -1 17 1 27.18 26.88 1.72 o 0 17 1 18.18 19.67 0.85 o 1 17 1 37.21 36.05 1.32 o 2 17 1 6.51 9.16 0.95 o -10 0 2 15.68 17.34 1.15 o -9 0 2 18.31 23.04 1.55 o -8 0 2 190.24 204.59 1.99 o -7 0 2 56.80 61.16 1.60 o -6 0 2 0.60 2.06 1.03 o -5 0 2 265.38 273.37 2.34 o -4 0 2 1564.48 1598.20 7.67 o -3 0 2 887.63 1010.67 11.30 o -2 0 2 1514.38 1525.13 4.52 o -1 0 2 0.64 6.89 1.98 o 0 0 2 1242.09 1265.26 5.75 o 1 0 2 755.23 750.43 3.68 o 5 0 2 29.02 25.64 1.27 o 6 0 2 7.21 7.10 1.47 o 7 0 2 1.37 -1.46 1.46 o 8 0 2 283.13 278.55 3.22 o 9 0 2 112.48 108.39 1.21 o -10 1 2 3.13 2.16 1.21 o -9 1 2 1.24 2.98 0.75 o -8 1 2 10.21 10.00 1.19 o -7 1 2 38.13 41.61 1.10 o -6 1 2 182.87 192.55 1.74 o -5 1 2 743.76 762.15 4.85 o -4 1 2 77.86 87.20 1.33 o -3 1 2 22.58 14.22 1.14 o -2 1 2 1341.31 1252.38 5.96 o -1 1 2 488.45 450.28 2.40 o 1 1 2 257.58 253.61 2.22 o 3 1 2 420.76 445.41 3.04 o 4 1 2 818.99 834.49 22.86 o 5 1 2 30.86 31.48 3.40 o 6 1 2 445.45 447.12 2.39 o 7 1 2 0.18 0.67 1.14 o 8 1 2 15.92 16.14 0.85 o 9 1 2 2.39 2.52 0.55 o -10 2 2 3.04 4.80 1.38 o -9 2 2 2.33 1.34 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