#------------------------------------------------------------------------------ #$Date: 2016-04-02 18:32:15 +0100 (Sat, 02 Apr 2016) $ #$Revision: 180745 $ #$URL: svn://www.crystallography.net/cod/hkl/2/00/66/2006614.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_2006614_Fobs loop_ _publ_author_name 'Barnes, J. C.' 'Weakley, T. J. R.' _publ_section_title ; Hydrogen Bond Network in Ethylenediammonium Bis(hydrogenmaleate) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first IUC9700018 _journal_volume 53 _journal_year 1997 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.647 _cell_angle_beta 95.889 _cell_angle_gamma 105.474 _cell_length_a 5.7263 _cell_length_b 6.5517 _cell_length_c 8.8001 _exptl_crystal_F_000 154.00 _reflns_d_resolution_high 0.8423 _cod_data_source_file qb0015sup2.hkl _cod_data_source_block jcb17 #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ethylene diammonium hydrogen maleate jcb17' _shelx_refln_list_code 4 _shelx_f_calc_maximum 71.95 _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 1 0 0 761.35 801.03 4.53 o 2 0 0 177.34 176.12 0.79 o 3 0 0 18.57 17.60 0.34 o 4 0 0 14.08 14.24 0.38 o 5 0 0 5.03 4.34 0.23 o 6 0 0 0.79 0.64 0.15 o -6 1 0 0.04 1.08 0.14 o -5 1 0 99.37 110.84 1.06 o -4 1 0 2.94 2.44 0.13 o -3 1 0 72.48 90.27 0.70 o -2 1 0 30.80 26.22 0.32 o -1 1 0 6.89 3.65 0.12 o 0 1 0 16.88 20.48 0.19 o 1 1 0 314.42 336.99 3.63 o 2 1 0 151.29 152.65 0.81 o 3 1 0 33.69 35.95 0.49 o 4 1 0 39.78 35.99 0.59 o 5 1 0 11.35 12.13 0.43 o 6 1 0 1.16 1.22 0.15 o -6 2 0 5.55 5.80 0.26 o -5 2 0 14.12 13.06 0.42 o -4 2 0 10.70 9.68 0.33 o -3 2 0 2.69 2.59 0.13 o -2 2 0 70.04 69.46 0.54 o -1 2 0 3089.33 3366.66 12.36 o 0 2 0 5176.80 5088.32 72.63 o 1 2 0 243.15 236.54 0.97 o 2 2 0 102.18 110.56 0.78 o 3 2 0 31.56 30.68 0.50 o 4 2 0 9.78 11.21 0.38 o 5 2 0 21.42 21.07 0.56 o -6 3 0 16.22 17.28 0.53 o -5 3 0 36.11 36.11 0.65 o -4 3 0 0.04 -0.05 0.21 o -3 3 0 1.58 1.13 0.09 o -2 3 0 0.76 0.32 0.07 o -1 3 0 4.74 4.55 0.18 o 0 3 0 646.48 693.27 14.09 o 1 3 0 23.87 23.31 0.39 o 2 3 0 51.60 47.20 0.59 o 3 3 0 1.00 0.81 0.11 o 4 3 0 2.04 2.29 0.15 o 5 3 0 5.37 6.00 0.31 o -6 4 0 0.01 -0.04 0.27 o -5 4 0 4.13 4.94 0.25 o -4 4 0 0.07 0.13 0.22 o -3 4 0 1.18 0.63 0.09 o -2 4 0 86.49 90.67 0.79 o -1 4 0 348.38 349.01 1.48 o 0 4 0 845.64 907.15 14.87 o 1 4 0 0.53 0.46 0.10 o 2 4 0 7.30 8.25 0.32 o 3 4 0 20.40 19.50 0.50 o 4 4 0 0.30 0.44 0.14 o -6 5 0 0.00 0.21 0.27 o -5 5 0 34.98 35.53 0.71 o -4 5 0 10.36 11.43 0.42 o -3 5 0 3.20 2.82 0.16 o -2 5 0 0.88 1.09 0.12 o -1 5 0 87.42 94.97 0.90 o 0 5 0 31.30 29.61 1.43 o 1 5 0 0.81 0.53 0.12 o 2 5 0 4.48 4.67 0.22 o 3 5 0 0.09 -0.02 0.23 o -5 6 0 11.51 11.65 0.50 o -4 6 0 0.15 0.26 0.14 o -3 6 0 44.74 41.39 0.72 o -2 6 0 2.01 2.09 0.15 o -1 6 0 80.91 75.11 0.91 o 0 6 0 56.12 53.58 0.56 o 1 6 0 0.74 1.40 0.14 o 2 6 0 0.79 1.42 0.15 o -4 7 0 2.34 2.34 0.18 o -3 7 0 0.22 0.35 0.14 o -2 7 0 8.91 9.56 0.43 o -1 7 0 2.25 2.51 0.17 o 0 7 0 12.13 12.25 0.48 o 1 7 0 0.13 0.06 0.15 o -1 -7 1 4.16 3.45 0.19 o 0 -7 1 10.25 7.98 0.26 o 1 -7 1 1.24 1.89 0.17 o 2 -7 1 0.00 0.05 0.26 o 3 -7 1 12.01 11.18 0.48 o 4 -7 1 0.02 -0.27 0.29 o -2 -6 1 7.70 7.50 0.34 o -1 -6 1 6.28 6.49 0.31 o 0 -6 1 36.00 36.66 0.47 o 1 -6 1 66.17 61.25 0.82 o 2 -6 1 0.67 0.58 0.14 o 3 -6 1 45.28 44.40 0.73 o 4 -6 1 15.61 14.97 0.48 o 5 -6 1 10.17 10.76 0.47 o -3 -5 1 1.88 2.21 0.16 o -2 -5 1 24.28 23.66 0.55 o -1 -5 1 39.07 39.00 0.64 o 0 -5 1 45.39 43.07 0.81 o 1 -5 1 26.95 24.66 0.50 o 2 -5 1 47.21 45.20 0.65 o 3 -5 1 39.23 41.95 0.65 o 4 -5 1 21.23 22.64 0.54 o 5 -5 1 5.78 5.14 0.25 o 6 -5 1 9.68 9.98 0.48 o -4 -4 1 9.82 10.26 0.45 o -3 -4 1 42.20 40.35 0.69 o -2 -4 1 26.44 28.90 0.54 o -1 -4 1 3.22 2.28 0.11 o 0 -4 1 212.16 196.61 3.68 o 1 -4 1 327.83 327.20 1.44 o 2 -4 1 139.14 133.64 0.96 o 3 -4 1 10.11 9.89 0.33 o 4 -4 1 53.90 51.63 0.72 o 5 -4 1 38.48 39.96 0.71 o 6 -4 1 3.06 2.98 0.19 o -5 -3 1 5.74 6.25 0.32 o -4 -3 1 58.46 59.70 0.84 o -3 -3 1 64.26 63.31 0.77 o -2 -3 1 23.39 20.20 0.40 o -1 -3 1 343.32 355.15 1.41 o 0 -3 1 8.18 8.43 0.17 o 1 -3 1 29.49 29.98 0.39 o 2 -3 1 233.89 228.33 1.11 o 3 -3 1 493.50 497.68 1.80 o 4 -3 1 0.23 0.69 0.12 o 5 -3 1 5.71 5.51 0.26 o 6 -3 1 52.27 52.86 0.86 o -5 -2 1 11.69 10.70 0.43 o -4 -2 1 100.49 98.95 0.99 o -3 -2 1 162.03 162.17 1.10 o -2 -2 1 122.68 117.37 0.81 o -1 -2 1 29.91 27.51 0.35 o 0 -2 1 1621.91 1654.57 34.60 o 1 -2 1 4.23 2.71 0.13 o 2 -2 1 48.32 51.20 0.48 o 3 -2 1 0.10 0.46 0.08 o 4 -2 1 188.35 193.36 1.23 o 5 -2 1 50.35 51.48 0.75 o 6 -2 1 0.57 1.03 0.15 o -6 -1 1 5.77 5.35 0.29 o -5 -1 1 67.81 68.99 0.90 o -4 -1 1 42.46 42.47 0.62 o -3 -1 1 27.24 26.72 0.43 o -2 -1 1 19.71 20.56 0.34 o -1 -1 1 491.92 476.74 4.38 o 0 -1 1 0.30 0.46 0.03 o 1 -1 1 332.19 310.71 3.26 o 2 -1 1 2037.93 2392.84 11.46 o 3 -1 1 227.08 267.00 1.21 o 4 -1 1 8.61 9.78 0.32 o 5 -1 1 34.23 34.40 0.63 o 6 -1 1 25.58 30.02 0.68 o -6 0 1 1.82 1.72 0.15 o -5 0 1 87.40 83.65 0.95 o -4 0 1 185.76 184.69 1.20 o -3 0 1 594.01 683.40 7.44 o -2 0 1 9.03 12.43 0.24 o -1 0 1 949.51 962.45 5.25 o 0 0 1 74.77 72.54 0.20 o 1 0 1 165.78 125.59 0.52 o 2 0 1 13.12 10.95 0.25 o 3 0 1 88.66 84.92 0.71 o 4 0 1 102.76 107.20 0.94 o 5 0 1 32.25 29.69 0.60 o 6 0 1 19.84 18.73 0.56 o -6 1 1 0.35 0.20 0.14 o -5 1 1 43.90 49.75 0.73 o -4 1 1 240.20 252.95 1.37 o -3 1 1 8.61 9.43 0.26 o -2 1 1 115.44 127.92 0.67 o -1 1 1 613.35 619.61 4.50 o 0 1 1 215.98 194.44 1.24 o 1 1 1 241.72 244.48 0.85 o 2 1 1 597.71 610.61 6.45 o 3 1 1 48.85 52.62 0.60 o 4 1 1 1.69 2.13 0.13 o 5 1 1 14.92 15.55 0.49 o 6 1 1 22.82 23.27 0.64 o -6 2 1 38.00 39.57 0.74 o -5 2 1 70.84 74.76 0.88 o -4 2 1 316.45 318.72 1.55 o -3 2 1 172.77 196.23 1.05 o -2 2 1 36.48 36.83 0.41 o -1 2 1 44.22 41.73 0.38 o 0 2 1 150.07 144.05 1.39 o 1 2 1 0.21 0.25 0.06 o 2 2 1 74.70 74.95 0.67 o 3 2 1 18.46 17.38 0.40 o 4 2 1 37.90 36.83 0.64 o 5 2 1 57.35 56.59 0.89 o -6 3 1 8.73 8.84 0.43 o -5 3 1 171.72 169.54 1.33 o -4 3 1 249.03 245.09 1.41 o -3 3 1 16.77 18.61 0.37 o -2 3 1 115.59 104.83 0.75 o -1 3 1 30.40 29.61 0.39 o 0 3 1 157.85 155.61 1.82 o 1 3 1 0.06 0.32 0.07 o 2 3 1 118.39 117.13 0.94 o 3 3 1 11.66 11.64 0.38 o 4 3 1 2.45 1.77 0.15 o 5 3 1 11.19 12.16 0.49 o -6 4 1 23.74 21.72 0.61 o -5 4 1 110.74 108.63 1.12 o -4 4 1 24.64 27.47 0.54 o -3 4 1 7.00 7.13 0.29 o -2 4 1 12.58 12.69 0.34 o -1 4 1 39.46 41.75 0.54 o 0 4 1 0.14 0.11 0.08 o 1 4 1 34.16 37.41 0.56 o 2 4 1 4.59 4.15 0.21 o 3 4 1 4.21 4.35 0.20 o 4 4 1 34.31 35.46 0.75 o -6 5 1 4.43 3.77 0.22 o -5 5 1 105.47 109.67 1.19 o -4 5 1 117.76 113.55 1.12 o -3 5 1 26.76 25.21 0.53 o -2 5 1 55.81 51.09 0.68 o -1 5 1 97.02 93.20 0.90 o 0 5 1 0.96 0.99 0.08 o 1 5 1 0.71 0.55 0.12 o 2 5 1 16.58 15.58 0.47 o 3 5 1 1.73 2.08 0.16 o -5 6 1 5.22 5.02 0.26 o -4 6 1 1.76 1.52 0.16 o -3 6 1 11.27 12.14 0.44 o -2 6 1 0.76 0.61 0.13 o -1 6 1 0.93 0.97 0.13 o 0 6 1 11.19 11.98 0.30 o 1 6 1 0.01 -0.08 0.24 o 2 6 1 2.29 2.58 0.17 o -4 7 1 13.87 14.09 0.55 o -3 7 1 22.90 22.14 0.60 o -2 7 1 0.53 0.33 0.14 o -1 7 1 6.97 6.04 0.29 o 0 7 1 1.46 1.58 0.12 o -1 -7 2 1.20 1.14 0.16 o 0 -7 2 1.63 1.89 0.23 o 1 -7 2 13.69 13.57 0.50 o 2 -7 2 4.77 5.57 0.27 o 3 -7 2 3.02 2.41 0.17 o 4 -7 2 13.56 13.73 0.53 o -2 -6 2 8.14 7.63 0.36 o -1 -6 2 0.04 -0.24 0.24 o 0 -6 2 20.88 20.64 0.37 o 1 -6 2 11.35 9.76 0.39 o 2 -6 2 80.93 77.47 0.93 o 3 -6 2 1.64 1.75 0.16 o 4 -6 2 0.22 0.07 0.27 o 5 -6 2 3.82 3.39 0.19 o -3 -5 2 0.36 0.09 0.13 o -2 -5 2 2.26 2.34 0.14 o -1 -5 2 4.63 3.85 0.20 o 0 -5 2 2.25 2.35 0.10 o 1 -5 2 27.05 26.82 0.51 o 2 -5 2 18.94 19.03 0.45 o 3 -5 2 37.22 36.11 0.63 o 4 -5 2 0.33 0.11 0.13 o 5 -5 2 3.61 4.49 0.25 o -4 -4 2 12.16 13.01 0.48 o -3 -4 2 0.99 1.08 0.13 o -2 -4 2 60.14 57.69 0.74 o -1 -4 2 18.98 21.21 0.44 o 0 -4 2 17.97 18.98 0.43 o 1 -4 2 361.94 355.03 1.53 o 2 -4 2 89.25 90.97 0.82 o 3 -4 2 1.35 1.35 0.12 o 4 -4 2 15.72 17.36 0.47 o 5 -4 2 0.07 0.09 0.24 o 6 -4 2 8.87 7.21 0.38 o -5 -3 2 10.27 10.78 0.48 o -4 -3 2 3.73 4.41 0.21 o -3 -3 2 11.13 11.75 0.39 o -2 -3 2 101.73 97.58 0.85 o -1 -3 2 126.40 123.99 0.86 o 0 -3 2 3.61 2.80 0.10 o 1 -3 2 42.63 44.10 0.48 o 2 -3 2 0.06 0.06 0.14 o 3 -3 2 18.98 15.37 0.37 o 4 -3 2 8.44 9.34 0.34 o 5 -3 2 16.84 15.55 0.47 o 6 -3 2 22.61 23.87 0.64 o -5 -2 2 77.27 79.00 1.02 o -4 -2 2 4.77 4.75 0.23 o -3 -2 2 25.45 26.70 0.48 o -2 -2 2 30.76 32.63 0.45 o -1 -2 2 0.14 0.17 0.06 o 0 -2 2 140.27 137.99 1.57 o 1 -2 2 743.95 758.53 6.54 o 2 -2 2 303.66 302.35 1.20 o 3 -2 2 51.70 58.05 0.62 o 4 -2 2 0.16 0.09 0.20 o 5 -2 2 12.64 11.99 0.41 o 6 -2 2 30.43 28.12 0.67 o -6 -1 2 1.74 1.67 0.15 o -5 -1 2 9.73 11.35 0.43 o -4 -1 2 75.68 75.24 0.82 o -3 -1 2 17.12 17.30 0.36 o -2 -1 2 386.56 384.61 1.33 o -1 -1 2 617.67 634.72 5.51 o 0 -1 2 4.60 3.20 0.09 o 1 -1 2 165.31 139.02 0.65 o 2 -1 2 302.41 302.54 1.19 o 3 -1 2 3.56 2.18 0.11 o 4 -1 2 16.12 12.42 0.37 o 5 -1 2 25.80 26.16 0.56 o 6 -1 2 17.41 18.99 0.57 o -6 0 2 7.58 6.43 0.32 o -5 0 2 83.22 81.51 0.94 o -4 0 2 28.30 30.25 0.52 o -3 0 2 36.96 33.14 0.46 o -2 0 2 522.72 574.57 5.81 o -1 0 2 465.34 516.35 4.50 o 0 0 2 16.48 22.27 0.38 o 1 0 2 1572.09 1469.20 8.04 o 2 0 2 115.77 111.14 0.71 o 3 0 2 0.09 0.02 0.14 o 4 0 2 20.56 19.31 0.44 o 5 0 2 37.42 33.43 0.64 o 6 0 2 4.47 2.91 0.19 o -6 1 2 0.44 0.60 0.13 o -5 1 2 120.63 130.28 1.15 o -4 1 2 15.20 13.81 0.37 o -3 1 2 72.43 77.98 0.67 o -2 1 2 952.14 1095.02 8.00 o -1 1 2 188.57 176.73 0.72 o 0 1 2 619.12 606.71 5.04 o 1 1 2 26.97 32.79 0.36 o 2 1 2 95.29 95.01 0.71 o 3 1 2 1.14 1.21 0.09 o 4 1 2 27.88 24.50 0.52 o 5 1 2 9.60 9.31 0.40 o -6 2 2 6.14 6.41 0.31 o -5 2 2 161.98 168.57 1.31 o -4 2 2 42.33 40.09 0.58 o -3 2 2 2.19 3.00 0.15 o -2 2 2 847.36 968.09 8.09 o -1 2 2 305.80 311.19 1.09 o 0 2 2 60.04 62.61 0.72 o 1 2 2 246.02 235.06 1.07 o 2 2 2 228.38 224.48 1.19 o 3 2 2 24.79 24.81 0.50 o 4 2 2 31.73 30.25 0.60 o 5 2 2 8.08 7.68 0.35 o -6 3 2 19.89 20.13 0.56 o -5 3 2 54.93 58.58 0.81 o -4 3 2 3.67 3.27 0.15 o -3 3 2 252.02 267.63 1.34 o -2 3 2 102.89 107.55 0.79 o -1 3 2 30.81 32.49 0.43 o 0 3 2 9.07 9.20 0.18 o 1 3 2 11.47 12.47 0.31 o 2 3 2 34.31 34.32 0.54 o 3 3 2 1.99 2.16 0.13 o 4 3 2 7.07 8.05 0.38 o -6 4 2 38.02 35.81 0.75 o -5 4 2 5.59 6.05 0.31 o -4 4 2 7.25 8.61 0.34 o -3 4 2 25.91 30.25 0.52 o -2 4 2 336.53 340.25 1.56 o -1 4 2 64.65 64.99 0.68 o 0 4 2 1.04 1.28 0.09 o 1 4 2 194.55 193.39 1.27 o 2 4 2 10.07 9.01 0.35 o 3 4 2 24.22 23.98 0.56 o 4 4 2 5.83 6.44 0.31 o -6 5 2 4.67 4.37 0.21 o -5 5 2 53.24 51.24 0.84 o -4 5 2 31.67 29.49 0.61 o -3 5 2 41.02 42.87 0.67 o -2 5 2 5.26 5.58 0.25 o -1 5 2 0.77 0.66 0.10 o 0 5 2 17.72 17.82 0.32 o 1 5 2 0.74 1.20 0.12 o 2 5 2 0.00 -0.03 0.23 o 3 5 2 0.09 0.25 0.27 o -5 6 2 7.14 6.12 0.31 o -4 6 2 2.20 2.12 0.16 o -3 6 2 20.30 20.77 0.55 o -2 6 2 76.82 71.59 0.91 o -1 6 2 0.59 0.54 0.12 o 0 6 2 11.84 12.75 0.31 o 1 6 2 10.51 10.71 0.44 o 2 6 2 0.15 0.03 0.14 o -4 7 2 6.60 6.21 0.30 o -3 7 2 0.62 0.17 0.14 o -2 7 2 1.08 0.83 0.15 o -1 7 2 5.39 4.90 0.25 o 0 7 2 1.48 1.31 0.11 o 0 -7 3 2.27 1.84 0.12 o 1 -7 3 1.45 1.43 0.16 o 2 -7 3 0.32 0.09 0.25 o 3 -7 3 0.64 0.77 0.16 o -2 -6 3 0.31 0.10 0.25 o -1 -6 3 0.81 0.90 0.14 o 0 -6 3 19.78 17.44 0.82 o 1 -6 3 16.36 15.95 0.47 o 2 -6 3 7.60 6.93 0.31 o 3 -6 3 1.25 0.81 0.14 o 4 -6 3 18.81 19.68 0.58 o 5 -6 3 0.79 0.80 0.17 o -3 -5 3 0.01 -0.08 0.24 o -2 -5 3 7.77 6.03 0.30 o -1 -5 3 2.70 2.73 0.15 o 0 -5 3 5.50 5.24 0.21 o 1 -5 3 1.37 1.32 0.13 o 2 -5 3 0.02 0.15 0.12 o 3 -5 3 88.96 86.43 0.96 o 4 -5 3 1.00 1.17 0.15 o 5 -5 3 5.42 5.63 0.31 o -4 -4 3 0.16 0.09 0.26 o -3 -4 3 7.05 6.68 0.30 o -2 -4 3 37.98 35.29 0.61 o -1 -4 3 79.38 83.58 0.84 o 0 -4 3 80.19 79.26 1.60 o 1 -4 3 6.01 5.66 0.26 o 2 -4 3 19.56 21.64 0.44 o 3 -4 3 0.58 0.59 0.12 o 4 -4 3 7.91 7.67 0.35 o 5 -4 3 35.15 36.90 0.71 o 6 -4 3 0.11 -0.32 0.32 o -5 -3 3 13.01 14.73 0.53 o -4 -3 3 44.99 47.98 0.78 o -3 -3 3 50.38 50.49 0.71 o -2 -3 3 1.14 0.86 0.10 o -1 -3 3 14.29 14.38 0.34 o 0 -3 3 14.23 11.68 0.21 o 1 -3 3 2.42 2.89 0.13 o 2 -3 3 159.74 145.99 0.97 o 3 -3 3 109.85 101.79 0.89 o 4 -3 3 25.18 29.96 0.57 o 5 -3 3 14.42 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