#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:30:32 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181245 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/23/2232316.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_2232316_Fobs loop_ _publ_author_name 'Jahubar Ali, A.' 'Athimoolam, S.' 'Asath Bahadur, S.' _publ_section_title ; Creatininium hydrogen maleate ; _journal_coeditor_code HG5104 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2905 _journal_volume 67 _journal_year 2011 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 108.688 _cell_angle_gamma 90.000 _cell_length_a 5.6271 _cell_length_b 24.8915 _cell_length_c 7.7752 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8411 _cod_data_source_file hg5104Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AJ70m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.22 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 2 0 0 1598.82 1505.68 20.03 o 4 0 0 14.24 16.43 0.75 o 6 0 0 0.11 0.37 0.37 o 1 1 0 50.41 42.29 0.50 o 2 1 0 1691.97 1708.03 18.88 o 3 1 0 280.75 267.41 2.78 o 4 1 0 300.44 307.75 3.50 o 5 1 0 33.08 33.68 0.69 o 6 1 0 12.31 13.08 0.49 o 1 2 0 28.83 15.11 0.24 o 2 2 0 301.70 311.96 3.19 o 3 2 0 628.31 607.96 6.17 o 4 2 0 72.51 70.91 0.95 o 5 2 0 7.22 8.10 0.30 o 6 2 0 72.04 77.72 1.40 o 1 3 0 1685.60 1524.67 15.64 o 2 3 0 739.90 694.31 7.01 o 3 3 0 2.63 0.64 0.15 o 4 3 0 14.39 14.66 0.43 o 5 3 0 43.91 44.53 0.86 o 6 3 0 2.10 1.73 0.25 o 1 4 0 2278.22 2295.73 24.89 o 2 4 0 2147.53 2137.09 26.20 o 3 4 0 535.11 513.24 5.24 o 4 4 0 16.70 16.76 0.38 o 5 4 0 0.22 0.31 0.25 o 6 4 0 6.16 6.42 0.33 o 1 5 0 2792.15 3024.23 28.36 o 2 5 0 120.87 119.36 1.20 o 3 5 0 45.13 39.21 0.52 o 4 5 0 13.13 13.35 0.30 o 5 5 0 0.13 -0.04 0.18 o 6 5 0 52.40 57.13 0.99 o 0 6 0 587.70 667.50 9.52 o 1 6 0 2389.30 2482.14 24.89 o 2 6 0 119.76 132.16 1.32 o 3 6 0 222.63 251.03 2.63 o 4 6 0 377.89 382.85 4.76 o 5 6 0 1.20 0.74 0.22 o 6 6 0 69.33 75.16 1.23 o 1 7 0 747.73 742.72 8.65 o 2 7 0 2.45 3.48 0.12 o 3 7 0 190.59 191.50 2.20 o 4 7 0 30.60 31.59 0.61 o 5 7 0 2.20 2.38 0.22 o 6 7 0 0.09 0.44 0.24 o 0 8 0 1126.39 1307.54 18.72 o 1 8 0 36.76 37.32 0.67 o 2 8 0 997.02 976.91 9.50 o 3 8 0 2.77 2.24 0.12 o 4 8 0 0.29 0.76 0.15 o 5 8 0 10.34 9.71 0.34 o 6 8 0 0.99 0.88 0.22 o 1 9 0 1346.32 1464.15 15.79 o 2 9 0 28.31 23.75 0.33 o 3 9 0 54.87 58.35 0.73 o 4 9 0 104.79 97.78 1.40 o 5 9 0 25.04 26.10 0.59 o 6 9 0 4.95 5.19 0.36 o 0 10 0 81.22 112.21 1.59 o 1 10 0 5.90 4.52 0.24 o 2 10 0 456.65 470.60 4.52 o 3 10 0 104.42 91.19 1.61 o 4 10 0 223.34 207.01 2.70 o 5 10 0 1.40 1.85 0.22 o 1 11 0 211.36 206.29 2.62 o 2 11 0 1265.70 1291.36 12.16 o 3 11 0 3.97 4.82 0.20 o 4 11 0 49.13 46.41 0.79 o 5 11 0 159.50 160.64 2.19 o 0 12 0 4239.73 5129.36 67.92 o 1 12 0 87.55 92.63 0.99 o 2 12 0 102.83 89.07 0.93 o 3 12 0 92.42 96.99 1.36 o 4 12 0 0.05 0.04 0.22 o 5 12 0 41.99 46.97 0.98 o 1 13 0 765.98 909.68 8.60 o 2 13 0 14.30 16.81 0.29 o 3 13 0 154.11 156.44 1.87 o 4 13 0 80.01 85.59 1.47 o 5 13 0 17.72 15.91 0.57 o 0 14 0 73.75 83.23 1.24 o 1 14 0 4.27 6.21 0.17 o 2 14 0 513.83 518.81 5.31 o 3 14 0 2.55 3.55 0.22 o 4 14 0 15.51 13.24 0.41 o 5 14 0 0.25 0.49 0.25 o 1 15 0 473.56 514.74 4.94 o 2 15 0 79.74 69.50 1.37 o 3 15 0 29.51 30.28 0.59 o 4 15 0 0.00 -0.07 0.15 o 5 15 0 0.01 -0.25 0.25 o 0 16 0 481.00 581.80 7.90 o 1 16 0 269.61 289.27 3.06 o 2 16 0 111.75 111.16 1.38 o 3 16 0 187.44 179.16 2.39 o 4 16 0 0.02 -0.14 0.15 o 5 16 0 1.00 1.99 0.25 o 1 17 0 21.44 24.32 0.40 o 2 17 0 93.23 93.90 1.23 o 3 17 0 32.75 30.72 0.76 o 4 17 0 1.35 1.15 0.22 o 5 17 0 3.00 3.30 0.32 o 0 18 0 405.85 449.92 7.17 o 1 18 0 1.94 1.97 0.15 o 2 18 0 280.67 273.85 3.19 o 3 18 0 13.65 11.61 0.36 o 4 18 0 0.17 -0.14 0.15 o 5 18 0 2.15 3.05 0.37 o 1 19 0 0.03 0.52 0.22 o 2 19 0 112.68 107.45 1.46 o 3 19 0 7.08 7.66 0.45 o 4 19 0 9.91 8.16 0.46 o 0 20 0 195.23 217.13 3.63 o 1 20 0 16.51 16.41 0.44 o 2 20 0 120.57 110.65 1.81 o 3 20 0 33.08 29.32 0.63 o 4 20 0 13.34 10.43 0.41 o 1 21 0 17.09 20.03 0.50 o 2 21 0 31.19 31.13 0.66 o 3 21 0 57.61 47.34 0.98 o 4 21 0 2.34 2.68 0.27 o 0 22 0 266.60 289.72 5.89 o 1 22 0 191.21 200.22 2.72 o 2 22 0 35.81 34.02 0.66 o 3 22 0 4.35 4.06 0.39 o 4 22 0 13.54 11.41 0.49 o 1 23 0 1.88 3.61 0.39 o 2 23 0 0.29 0.29 0.22 o 3 23 0 45.07 40.69 0.99 o 0 24 0 4.81 5.52 0.52 o 1 24 0 310.32 316.65 4.12 o 2 24 0 42.75 41.80 0.83 o 3 24 0 5.29 4.79 0.37 o 1 25 0 69.18 70.94 1.31 o 2 25 0 1.41 1.70 0.23 o 3 25 0 5.86 6.38 0.37 o 0 26 0 179.22 193.10 4.24 o 1 26 0 6.58 6.59 0.37 o 2 26 0 16.47 17.95 0.52 o 3 26 0 7.68 7.60 0.42 o 1 27 0 33.79 33.48 0.86 o 2 27 0 0.01 0.20 0.22 o 0 28 0 315.33 333.18 6.93 o 1 28 0 24.87 26.27 0.74 o 2 28 0 0.02 -0.04 0.26 o 1 29 0 6.79 7.45 0.60 o -5 0 1 0.27 0.82 0.28 o -3 0 1 11.36 10.77 0.39 o -1 0 1 11125.48 9286.99 242.20 o 1 0 1 295.39 242.32 4.28 o 3 0 1 23.43 26.08 0.57 o 5 0 1 0.01 0.31 0.20 o -6 1 1 49.29 52.01 1.10 o -5 1 1 20.33 19.40 0.43 o -4 1 1 62.75 60.30 1.01 o -3 1 1 457.58 467.86 4.47 o -2 1 1 1643.16 1623.28 15.23 o -1 1 1 911.32 866.10 8.17 o 0 1 1 236.35 199.56 2.20 o 1 1 1 1014.66 916.31 8.62 o 2 1 1 249.81 226.37 2.81 o 3 1 1 80.17 65.36 0.88 o 4 1 1 99.80 100.35 1.30 o 5 1 1 47.06 50.19 0.80 o 6 1 1 6.36 7.34 0.34 o -6 2 1 2.58 2.49 0.25 o -5 2 1 10.18 10.43 0.30 o -4 2 1 5.48 3.78 0.20 o -3 2 1 0.05 -0.04 0.13 o -2 2 1 357.95 299.31 2.86 o -1 2 1 42.09 32.59 0.35 o 0 2 1 4009.95 3821.18 76.45 o 1 2 1 1040.74 975.74 9.20 o 2 2 1 229.71 222.36 2.32 o 3 2 1 16.67 19.88 0.40 o 4 2 1 1.45 1.10 0.20 o 5 2 1 51.38 53.79 0.83 o 6 2 1 5.59 6.85 0.34 o -6 3 1 0.27 0.39 0.33 o -5 3 1 33.42 33.73 0.66 o -4 3 1 21.76 25.74 0.54 o -3 3 1 724.09 722.82 6.87 o -2 3 1 124.03 131.60 1.30 o -1 3 1 1238.34 1335.29 13.43 o 0 3 1 3798.52 3749.98 46.34 o 1 3 1 10368.25 8375.19 401.67 o 2 3 1 1.24 0.42 0.09 o 3 3 1 85.51 85.35 1.04 o 4 3 1 104.91 105.20 1.33 o 5 3 1 0.19 0.20 0.20 o 6 3 1 12.25 12.82 0.44 o -6 4 1 26.68 27.76 0.66 o -5 4 1 11.75 10.82 0.33 o -4 4 1 83.70 77.90 1.20 o -3 4 1 139.76 136.30 1.37 o -2 4 1 370.45 412.87 4.22 o -1 4 1 2465.88 2531.33 29.51 o 0 4 1 18.31 20.99 0.28 o 1 4 1 29316.77 24514.29 645.71 o 2 4 1 502.11 505.32 5.15 o 3 4 1 385.40 352.27 3.65 o 4 4 1 4.53 3.53 0.34 o 5 4 1 17.59 17.72 0.44 o 6 4 1 15.69 17.04 0.52 o -6 5 1 13.22 12.77 0.54 o -5 5 1 69.88 72.02 1.10 o -4 5 1 4.31 3.99 0.22 o -3 5 1 1511.38 1505.71 14.18 o -2 5 1 872.44 879.19 8.87 o -1 5 1 651.50 677.45 6.84 o 0 5 1 1734.60 1807.82 18.13 o 1 5 1 4939.17 5220.04 48.88 o 2 5 1 50.11 46.68 0.56 o 3 5 1 302.71 324.48 3.39 o 4 5 1 13.27 14.10 0.36 o 5 5 1 10.72 9.29 0.34 o -6 6 1 23.60 25.09 0.66 o -5 6 1 295.70 301.35 3.84 o -4 6 1 50.73 46.04 0.80 o -3 6 1 250.25 253.29 2.48 o -2 6 1 1657.35 1657.86 17.42 o -1 6 1 65.38 65.54 0.73 o 0 6 1 1.06 0.38 0.14 o 1 6 1 249.46 267.32 2.58 o 2 6 1 4.41 5.36 0.15 o 3 6 1 273.56 276.44 2.91 o 4 6 1 14.59 11.40 0.30 o 5 6 1 65.36 70.77 1.12 o -6 7 1 41.96 42.93 0.88 o -5 7 1 0.12 0.54 0.22 o -4 7 1 1.18 0.67 0.10 o -3 7 1 15.27 16.15 0.28 o -2 7 1 13.12 8.03 0.19 o -1 7 1 527.29 569.96 5.78 o 0 7 1 15.59 12.97 0.20 o 1 7 1 1228.76 1235.64 11.62 o 2 7 1 935.76 894.61 8.79 o 3 7 1 899.85 911.69 9.25 o 4 7 1 1.81 0.98 0.16 o 5 7 1 37.35 37.96 0.77 o -6 8 1 1.78 2.20 0.25 o -5 8 1 187.12 188.21 2.58 o -4 8 1 75.18 71.37 0.96 o -3 8 1 41.08 33.06 0.41 o -2 8 1 297.24 318.58 3.28 o -1 8 1 1593.77 1623.40 16.92 o 0 8 1 2366.19 2698.36 33.74 o 1 8 1 1608.50 1752.26 16.47 o 2 8 1 4.36 3.73 0.12 o 3 8 1 151.35 158.60 1.75 o 4 8 1 90.26 90.21 1.32 o 5 8 1 2.62 3.23 0.25 o -6 9 1 9.05 8.82 0.49 o -5 9 1 80.87 78.82 1.21 o -4 9 1 7.00 8.44 0.27 o -3 9 1 567.35 592.94 6.07 o -2 9 1 786.57 839.47 8.51 o -1 9 1 88.44 75.31 0.83 o 0 9 1 458.18 489.25 4.67 o 1 9 1 109.09 120.55 1.30 o 2 9 1 305.10 285.09 2.79 o 3 9 1 0.42 0.25 0.11 o 4 9 1 0.01 -0.14 0.15 o 5 9 1 0.81 1.11 0.29 o -6 10 1 5.60 5.00 0.37 o -5 10 1 207.78 208.86 2.74 o -4 10 1 4.19 3.11 0.27 o -3 10 1 250.35 228.59 2.43 o -2 10 1 104.65 117.88 1.28 o -1 10 1 797.12 852.98 8.63 o 0 10 1 620.89 796.84 7.52 o 1 10 1 80.80 73.39 0.83 o 2 10 1 1648.61 1776.65 16.72 o 3 10 1 131.50 128.92 1.58 o 4 10 1 6.83 7.64 0.45 o 5 10 1 44.19 42.58 0.81 o -6 11 1 19.68 19.73 0.61 o -5 11 1 0.58 0.67 0.25 o -4 11 1 1.92 1.20 0.16 o -3 11 1 126.06 120.40 1.79 o -2 11 1 552.91 585.09 5.97 o -1 11 1 1.57 2.60 0.17 o 0 11 1 571.09 685.42 6.50 o 1 11 1 341.03 424.17 4.34 o 2 11 1 0.10 0.39 0.14 o 3 11 1 99.96 97.20 1.14 o 4 11 1 10.95 10.20 0.37 o 5 11 1 1.13 2.00 0.28 o -5 12 1 0.10 0.06 0.25 o -4 12 1 187.13 183.47 2.85 o -3 12 1 53.85 43.42 0.59 o -2 12 1 182.38 189.38 2.02 o -1 12 1 106.54 124.97 1.36 o 0 12 1 212.40 241.37 2.37 o 1 12 1 123.87 135.22 1.55 o 2 12 1 49.00 55.55 0.73 o 3 12 1 136.07 126.87 1.71 o 4 12 1 12.48 12.01 0.44 o 5 12 1 3.16 3.65 0.29 o -5 13 1 60.99 57.99 1.10 o -4 13 1 1.86 2.17 0.22 o -3 13 1 23.55 19.79 0.40 o -2 13 1 48.49 39.20 0.60 o -1 13 1 46.06 50.09 0.62 o 0 13 1 408.78 493.86 4.72 o 1 13 1 49.76 48.49 0.57 o 2 13 1 1.46 0.81 0.19 o 3 13 1 24.51 21.52 0.40 o 4 13 1 140.39 139.04 1.91 o 5 13 1 9.99 9.63 0.49 o -5 14 1 1.21 0.86 0.25 o -4 14 1 69.84 62.41 1.36 o -3 14 1 22.38 17.23 0.46 o -2 14 1 2.86 3.75 0.20 o -1 14 1 211.96 235.87 2.50 o 0 14 1 65.10 93.76 1.04 o 1 14 1 83.15 90.10 1.00 o 2 14 1 125.28 114.10 2.30 o 3 14 1 107.04 100.66 1.40 o 4 14 1 1.37 1.67 0.25 o 5 14 1 15.98 13.83 0.59 o -5 15 1 77.47 75.83 1.35 o -4 15 1 109.48 98.95 1.73 o -3 15 1 170.06 151.30 1.87 o -2 15 1 0.03 -0.05 0.11 o -1 15 1 970.27 1079.72 11.87 o 0 15 1 85.66 94.81 1.00 o 1 15 1 29.19 31.62 0.52 o 2 15 1 128.83 129.08 1.45 o 3 15 1 151.86 144.26 1.77 o 4 15 1 17.07 17.47 0.50 o 5 15 1 0.60 0.92 0.25 o -5 16 1 0.19 -0.12 0.25 o -4 16 1 258.42 253.14 3.72 o -3 16 1 58.97 55.64 0.93 o -2 16 1 95.11 101.82 1.28 o -1 16 1 7.71 5.37 0.22 o 0 16 1 27.66 25.48 0.42 o 1 16 1 748.66 763.35 11.41 o 2 16 1 3.03 4.62 0.19 o 3 16 1 238.26 229.71 2.98 o 4 16 1 18.62 16.93 0.49 o 5 16 1 1.63 1.83 0.25 o -5 17 1 1.43 1.60 0.25 o -4 17 1 20.13 18.60 0.44 o -3 17 1 7.73 7.51 0.40 o -2 17 1 423.57 444.58 5.52 o -1 17 1 230.81 238.81 3.37 o 0 17 1 502.61 532.97 9.17 o 1 17 1 0.55 1.83 0.14 o 2 17 1 0.41 0.15 0.12 o 3 17 1 0.38 0.41 0.17 o 4 17 1 24.85 22.64 0.61 o -5 18 1 21.76 21.40 0.88 o -4 18 1 53.83 55.96 0.99 o -3 18 1 98.51 96.38 1.40 o -2 18 1 0.02 0.44 0.12 o -1 18 1 296.38 335.73 3.85 o 0 18 1 1.60 1.25 0.19 o 1 18 1 41.34 44.80 0.68 o 2 18 1 205.47 197.61 2.37 o 3 18 1 15.70 16.03 0.72 o 4 18 1 4.30 5.74 0.37 o -5 19 1 3.74 4.69 0.37 o -4 19 1 12.13 9.19 0.34 o -3 19 1 15.01 15.18 0.44 o -2 19 1 18.57 18.17 0.52 o -1 19 1 0.00 0.47 0.19 o 0 19 1 0.36 -0.02 0.11 o 1 19 1 498.68 536.10 6.69 o 2 19 1 27.48 20.90 0.70 o 3 19 1 11.42 8.80 0.33 o 4 19 1 0.54 0.67 0.25 o -4 20 1 0.17 0.54 0.22 o -3 20 1 11.06 10.23 0.40 o -2 20 1 91.19 84.99 1.24 o -1 20 1 133.48 143.49 2.91 o 0 20 1 6.85 8.73 0.30 o 1 20 1 1.83 2.42 0.22 o 2 20 1 66.55 58.58 1.35 o 3 20 1 41.55 35.08 0.81 o 4 20 1 27.50 24.57 0.70 o -4 21 1 1.56 1.49 0.22 o -3 21 1 7.85 7.67 0.34 o -2 21 1 6.29 5.46 0.33 o -1 21 1 43.14 40.91 0.74 o 0 21 1 74.90 79.78 1.18 o 1 21 1 25.85 22.92 0.52 o 2 21 1 183.62 167.52 2.37 o 3 21 1 3.89 2.48 0.26 o 4 21 1 0.02 -0.08 0.28 o -4 22 1 2.10 1.13 0.22 o -3 22 1 0.16 0.25 0.25 o -2 22 1 113.28 116.05 1.90 o -1 22 1 284.12 303.67 3.92 o 0 22 1 2.30 2.87 0.22 o 1 22 1 257.65 266.05 3.50 o 2 22 1 46.52 41.17 1.06 o 3 22 1 4.64 5.37 0.37 o -4 23 1 2.05 2.57 0.32 o -3 23 1 12.52 9.55 0.45 o -2 23 1 62.33 61.75 1.03 o -1 23 1 28.31 29.47 0.63 o 0 23 1 0.02 0.37 0.25 o 1 23 1 179.63 170.21 2.37 o 2 23 1 16.67 14.08 0.49 o 3 23 1 8.57 10.84 0.49 o -3 24 1 3.04 1.83 0.25 o -2 24 1 25.58 22.01 0.55 o -1 24 1 4.64 4.08 0.32 o 0 24 1 119.62 123.71 2.08 o 1 24 1 313.11 318.17 4.14 o 2 24 1 11.60 11.35 0.50 o 3 24 1 6.70 7.61 0.39 o -3 25 1 10.90 9.03 0.45 o -2 25 1 0.90 0.74 0.22 o -1 25 1 160.39 173.89 2.39 o 0 25 1 35.75 38.39 0.86 o 1 25 1 0.71 1.57 0.41 o 2 25 1 6.79 5.97 0.37 o 3 25 1 1.19 1.07 0.32 o -3 26 1 2.29 2.98 0.37 o -2 26 1 23.87 24.30 0.63 o -1 26 1 0.37 1.67 0.25 o 0 26 1 93.10 100.32 1.72 o 1 26 1 5.23 6.18 0.57 o 2 26 1 63.79 64.15 1.25 o -2 27 1 157.27 155.76 2.23 o -1 27 1 1.81 1.78 0.29 o 0 27 1 35.46 37.47 0.86 o 1 27 1 13.77 11.22 0.49 o 2 27 1 43.92 45.31 1.31 o -2 28 1 4.31 4.60 0.33 o -1 28 1 28.10 29.19 0.79 o 0 28 1 95.19 98.57 1.72 o 1 28 1 1.04 1.52 0.29 o -1 29 1 1.44 1.92 0.32 o 0 29 1 9.28 11.73 0.51 o -6 0 2 55.25 61.78 1.73 o -4 0 2 764.44 771.58 11.98 o -2 0 2 1668.31 1637.21 21.75 o 0 0 2 1949.43 1945.48 29.72 o 2 0 2 441.81 416.43 7.34 o 4 0 2 119.50 120.22 2.63 o -6 1 2 0.49 0.80 0.37 o -5 1 2 120.59 123.93 2.59 o -4 1 2 26.75 27.36 0.66 o -3 1 2 100.72 99.07 1.04 o -2 1 2 4960.41 5274.30 49.38 o -1 1 2 59.40 56.33 0.58 o 0 1 2 919.68 917.84 8.66 o 1 1 2 107.90 93.12 0.95 o 2 1 2 58.38 45.15 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