#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:21:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181224 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/02/2230253.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_2230253_Fobs loop_ _publ_author_name 'Ali, A. Jahubar' 'Athimoolam, S.' 'Bahadur, S. Asath' _publ_section_title ; Creatininium cinnamate ; _journal_coeditor_code BT5542 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1376 _journal_volume 67 _journal_year 2011 _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 104.578 _cell_angle_gamma 90.000 _cell_length_a 9.1680 _cell_length_b 11.3391 _cell_length_c 12.7070 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file bt5542Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AA58m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 180.77 _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 1968.07 2028.11 30.87 o 2 0 0 11.45 8.06 0.70 o 3 0 0 3629.73 3544.86 53.41 o 4 0 0 112.79 114.56 1.92 o 5 0 0 153.51 161.56 2.68 o 6 0 0 2.14 1.27 0.27 o 7 0 0 56.29 44.41 1.23 o 8 0 0 124.32 117.94 2.69 o 9 0 0 30.85 33.92 1.23 o 10 0 0 1.40 1.51 0.79 o 1 1 0 423.21 421.34 4.56 o 2 1 0 744.67 801.16 9.70 o 3 1 0 123.95 121.49 1.40 o 4 1 0 138.06 131.57 1.64 o 5 1 0 0.00 -0.18 0.13 o 6 1 0 211.64 208.50 5.20 o 7 1 0 3.18 4.79 0.31 o 8 1 0 2.04 2.93 0.32 o 9 1 0 23.49 24.66 0.71 o 10 1 0 0.83 1.31 0.38 o 0 2 0 209.03 186.16 2.90 o 1 2 0 1671.90 1629.28 17.42 o 2 2 0 32677.72 30546.66 851.64 o 3 2 0 851.15 856.51 9.23 o 4 2 0 106.58 118.84 1.42 o 5 2 0 140.24 141.71 1.70 o 6 2 0 63.06 64.29 0.92 o 7 2 0 57.38 64.41 1.15 o 8 2 0 21.86 22.49 0.87 o 9 2 0 57.32 54.88 1.39 o 10 2 0 2.64 3.45 0.45 o 1 3 0 1094.32 1146.72 12.31 o 2 3 0 12.99 9.18 0.21 o 3 3 0 101.40 100.30 1.20 o 4 3 0 26.97 25.03 0.53 o 5 3 0 1.99 1.63 0.21 o 6 3 0 30.45 33.62 0.73 o 7 3 0 38.37 41.05 0.90 o 8 3 0 22.64 22.96 0.67 o 9 3 0 9.17 10.61 0.53 o 10 3 0 12.53 13.58 0.67 o 0 4 0 518.60 552.75 8.47 o 1 4 0 627.56 599.81 6.50 o 2 4 0 2315.09 2366.10 32.37 o 3 4 0 689.18 723.50 8.45 o 4 4 0 2965.15 2993.12 42.09 o 5 4 0 360.53 349.22 4.25 o 6 4 0 71.84 67.00 1.16 o 7 4 0 3.86 3.89 0.36 o 8 4 0 107.10 101.46 4.33 o 9 4 0 65.68 63.64 1.85 o 10 4 0 4.26 5.27 0.57 o 1 5 0 35.37 35.57 0.70 o 2 5 0 253.45 264.30 2.97 o 3 5 0 571.58 663.25 7.23 o 4 5 0 8.26 9.81 0.40 o 5 5 0 88.57 96.85 1.27 o 6 5 0 8.07 6.78 0.31 o 7 5 0 33.33 33.01 0.72 o 8 5 0 60.22 60.14 2.34 o 9 5 0 30.01 31.53 1.72 o 0 6 0 4580.32 4584.17 81.91 o 1 6 0 625.59 637.33 6.96 o 2 6 0 0.58 1.09 0.47 o 3 6 0 27.13 25.34 0.46 o 4 6 0 4.93 5.50 0.25 o 5 6 0 117.74 120.38 1.79 o 6 6 0 0.46 0.91 0.32 o 7 6 0 42.26 44.87 2.15 o 8 6 0 0.43 1.10 0.39 o 9 6 0 0.10 -0.21 0.49 o 1 7 0 9.11 6.89 0.27 o 2 7 0 295.16 337.72 3.82 o 3 7 0 186.56 205.69 2.69 o 4 7 0 0.20 0.26 0.22 o 5 7 0 328.52 354.96 6.25 o 6 7 0 212.07 221.21 5.96 o 7 7 0 20.80 17.65 0.81 o 8 7 0 6.53 5.77 0.60 o 9 7 0 2.44 2.25 0.61 o 0 8 0 17.64 10.58 0.44 o 1 8 0 44.44 41.99 1.26 o 2 8 0 131.11 131.72 2.64 o 3 8 0 129.10 122.03 2.43 o 4 8 0 194.06 192.76 2.85 o 5 8 0 237.73 228.98 3.48 o 6 8 0 9.93 11.88 0.78 o 7 8 0 27.08 26.32 1.24 o 8 8 0 1.85 1.89 0.51 o 1 9 0 66.22 66.27 1.26 o 2 9 0 0.00 0.37 0.26 o 3 9 0 22.61 24.35 0.71 o 4 9 0 32.05 35.16 0.88 o 5 9 0 4.11 4.93 0.71 o 6 9 0 10.68 10.84 0.65 o 7 9 0 1.65 3.58 0.51 o 0 10 0 15.36 13.90 0.83 o 1 10 0 18.93 20.53 0.79 o 2 10 0 55.09 50.38 1.31 o 3 10 0 61.87 57.70 1.46 o 4 10 0 10.01 9.36 0.90 o 5 10 0 2.09 2.41 0.38 o 6 10 0 8.93 11.28 0.72 o 7 10 0 17.63 19.78 0.88 o 1 11 0 43.04 35.62 1.40 o 2 11 0 27.93 25.32 1.41 o 3 11 0 5.51 5.93 0.57 o 4 11 0 11.40 12.76 0.76 o 5 11 0 2.97 2.00 0.61 o 6 11 0 5.64 6.04 0.78 o 0 12 0 96.05 92.95 3.81 o 1 12 0 33.28 36.81 1.46 o 2 12 0 101.19 104.65 2.91 o 3 12 0 16.99 19.78 1.06 o 4 12 0 3.88 5.04 0.72 o 1 13 0 3.59 4.83 0.78 o 2 13 0 0.00 -0.42 0.49 o -10 1 1 12.71 14.01 0.63 o -9 1 1 7.23 8.79 0.49 o -8 1 1 7.91 7.08 0.43 o -7 1 1 0.37 0.91 0.20 o -6 1 1 54.53 45.47 0.70 o -5 1 1 10.22 14.66 0.34 o -4 1 1 188.63 188.22 2.16 o -3 1 1 720.56 703.88 7.61 o -2 1 1 114.68 97.71 1.13 o -1 1 1 538.69 433.66 5.21 o 0 1 1 470.72 408.50 5.71 o 1 1 1 161.86 159.90 1.77 o 2 1 1 6630.45 6816.02 138.00 o 3 1 1 226.91 218.85 2.46 o 4 1 1 430.33 449.11 4.93 o 5 1 1 30.74 24.39 0.44 o 6 1 1 97.48 100.26 1.40 o 7 1 1 77.27 78.48 1.37 o 8 1 1 5.24 4.96 0.40 o 9 1 1 40.00 41.31 1.06 o 10 1 1 4.30 5.25 0.51 o -10 2 1 6.96 7.95 0.53 o -9 2 1 76.34 78.41 1.45 o -8 2 1 0.00 -0.18 0.22 o -7 2 1 293.68 303.44 3.51 o -6 2 1 240.93 230.87 5.03 o -5 2 1 89.39 75.50 1.00 o -4 2 1 0.01 0.18 0.13 o -3 2 1 788.18 743.02 8.03 o -2 2 1 2694.54 2729.41 31.53 o -1 2 1 80.03 71.42 0.84 o 0 2 1 628.17 606.27 7.23 o 1 2 1 8269.99 7606.04 220.44 o 2 2 1 23726.89 22794.78 425.14 o 3 2 1 31.43 27.61 0.41 o 4 2 1 783.12 757.77 10.85 o 5 2 1 259.58 267.56 3.04 o 6 2 1 21.41 20.78 0.65 o 7 2 1 3.94 3.92 0.33 o 8 2 1 22.43 20.42 0.61 o 9 2 1 4.47 5.39 0.48 o 10 2 1 41.75 42.17 1.04 o -10 3 1 6.90 8.18 0.67 o -9 3 1 5.03 5.96 0.48 o -8 3 1 2.94 4.60 0.35 o -7 3 1 32.01 34.36 0.86 o -6 3 1 0.77 1.31 0.40 o -5 3 1 9.78 11.65 0.32 o -4 3 1 311.94 306.43 4.19 o -3 3 1 152.92 174.79 1.99 o -2 3 1 1328.12 1311.31 14.13 o -1 3 1 896.28 914.36 10.39 o 0 3 1 2802.47 2926.36 31.32 o 1 3 1 379.33 343.49 3.77 o 2 3 1 547.46 523.11 5.68 o 3 3 1 110.81 94.58 1.14 o 4 3 1 521.01 485.65 5.33 o 5 3 1 402.48 442.37 6.50 o 6 3 1 66.96 67.85 1.06 o 7 3 1 11.86 12.63 0.48 o 8 3 1 62.36 65.68 2.40 o 9 3 1 36.48 40.23 0.97 o 10 3 1 17.63 19.31 0.75 o -10 4 1 7.16 9.24 0.66 o -9 4 1 0.13 0.24 0.32 o -8 4 1 10.83 11.88 0.45 o -7 4 1 190.85 188.88 4.66 o -6 4 1 47.37 46.07 0.74 o -5 4 1 101.33 92.96 1.22 o -4 4 1 72.38 70.16 0.94 o -3 4 1 0.00 1.00 0.13 o -2 4 1 22.56 32.57 0.48 o -1 4 1 760.23 795.07 8.58 o 0 4 1 2684.80 2572.21 31.15 o 1 4 1 24.50 25.92 0.39 o 2 4 1 1966.88 2108.83 29.63 o 3 4 1 419.93 395.37 4.36 o 4 4 1 3623.88 3604.33 38.50 o 5 4 1 42.25 37.89 0.80 o 6 4 1 14.13 16.44 0.46 o 7 4 1 3.62 3.59 0.37 o 8 4 1 35.20 36.43 0.93 o 9 4 1 40.70 45.96 1.94 o -9 5 1 7.69 8.36 0.51 o -8 5 1 24.45 23.77 0.63 o -7 5 1 34.98 36.47 0.75 o -6 5 1 73.15 70.58 1.01 o -5 5 1 52.40 45.80 1.04 o -4 5 1 170.54 177.50 2.35 o -3 5 1 0.55 0.29 0.14 o -2 5 1 2.52 4.01 0.65 o -1 5 1 961.74 978.69 10.56 o 0 5 1 385.22 410.88 4.51 o 1 5 1 715.80 815.35 9.77 o 2 5 1 77.67 78.55 1.60 o 3 5 1 114.12 86.77 1.10 o 4 5 1 80.64 96.16 1.23 o 5 5 1 61.93 69.15 1.24 o 6 5 1 132.28 131.58 3.83 o 7 5 1 308.38 319.56 5.69 o 8 5 1 28.80 31.36 1.42 o 9 5 1 7.86 8.82 0.67 o -9 6 1 0.24 0.74 0.49 o -8 6 1 29.33 29.22 1.54 o -7 6 1 106.47 106.22 3.73 o -6 6 1 27.45 25.16 0.57 o -5 6 1 225.44 248.41 2.90 o -4 6 1 371.71 411.04 5.30 o -3 6 1 373.46 370.17 4.15 o -2 6 1 834.84 816.30 8.85 o -1 6 1 293.93 325.65 3.64 o 0 6 1 84.39 102.89 1.28 o 1 6 1 25.41 17.53 0.97 o 2 6 1 504.57 474.40 5.24 o 3 6 1 249.27 251.61 3.22 o 4 6 1 74.98 69.42 1.09 o 5 6 1 25.40 26.69 0.62 o 6 6 1 830.26 788.54 10.64 o 7 6 1 91.46 93.00 1.66 o 8 6 1 4.79 5.34 0.55 o 9 6 1 0.59 0.21 0.42 o -9 7 1 1.79 2.40 0.61 o -8 7 1 8.43 10.67 0.70 o -7 7 1 51.48 49.62 2.32 o -6 7 1 89.95 87.31 1.60 o -5 7 1 25.93 22.38 0.68 o -4 7 1 68.58 74.25 1.47 o -3 7 1 51.04 55.00 1.00 o -2 7 1 36.43 39.73 1.04 o -1 7 1 159.59 177.82 2.09 o 0 7 1 87.20 84.09 1.10 o 1 7 1 231.73 218.22 2.81 o 2 7 1 72.85 77.10 1.17 o 3 7 1 0.97 0.72 0.26 o 4 7 1 0.06 0.40 0.22 o 5 7 1 33.95 35.03 0.73 o 6 7 1 22.45 23.95 0.80 o 7 7 1 6.58 7.15 0.49 o 8 7 1 0.06 -0.15 0.39 o -8 8 1 0.00 -0.42 0.37 o -7 8 1 4.58 4.78 0.51 o -6 8 1 0.01 0.12 0.28 o -5 8 1 71.36 69.23 1.36 o -4 8 1 2.01 2.99 0.42 o -3 8 1 0.18 0.63 0.21 o -2 8 1 121.63 131.98 2.20 o -1 8 1 1.53 2.56 0.22 o 0 8 1 158.56 161.01 2.58 o 1 8 1 470.51 472.25 5.84 o 2 8 1 212.94 200.01 2.66 o 3 8 1 0.86 1.26 0.25 o 4 8 1 102.60 88.33 1.41 o 5 8 1 0.10 0.21 0.29 o 6 8 1 114.60 116.14 2.88 o 7 8 1 1.69 2.41 0.48 o 8 8 1 42.35 38.79 1.40 o -8 9 1 8.90 13.48 0.79 o -7 9 1 4.27 4.06 0.51 o -6 9 1 13.56 11.68 0.56 o -5 9 1 50.78 42.75 1.00 o -4 9 1 305.31 306.70 4.50 o -3 9 1 40.22 43.93 0.98 o -2 9 1 148.86 147.88 2.80 o -1 9 1 105.16 111.97 2.22 o 0 9 1 36.50 41.19 0.92 o 1 9 1 0.75 -0.07 0.22 o 2 9 1 103.96 95.55 1.47 o 3 9 1 195.54 175.38 3.31 o 4 9 1 7.81 8.79 0.44 o 5 9 1 26.84 19.78 0.78 o 6 9 1 20.29 19.73 0.95 o 7 9 1 14.23 12.39 0.76 o -7 10 1 9.39 12.58 0.88 o -6 10 1 1.17 0.77 0.44 o -5 10 1 0.73 1.12 0.42 o -4 10 1 2.29 2.86 0.44 o -3 10 1 205.13 211.88 4.11 o -2 10 1 79.09 79.45 1.80 o -1 10 1 72.16 68.26 2.26 o 0 10 1 0.11 0.48 0.37 o 1 10 1 0.89 0.58 0.37 o 2 10 1 92.60 88.16 1.62 o 3 10 1 36.86 35.94 0.88 o 4 10 1 230.96 223.34 3.46 o 5 10 1 10.67 11.19 0.69 o 6 10 1 0.09 0.91 0.42 o -6 11 1 19.04 22.64 1.17 o -5 11 1 2.12 1.58 0.44 o -4 11 1 0.46 0.45 0.39 o -3 11 1 1.18 0.95 0.46 o -2 11 1 121.60 127.43 2.62 o -1 11 1 0.19 -0.30 0.33 o 0 11 1 90.54 93.02 2.07 o 1 11 1 1.73 1.90 0.56 o 2 11 1 4.46 3.45 0.63 o 3 11 1 4.96 5.40 0.71 o 4 11 1 64.55 63.28 1.61 o 5 11 1 1.11 0.98 0.61 o -4 12 1 9.86 14.22 0.79 o -3 12 1 0.73 0.93 0.52 o -2 12 1 2.38 2.59 0.61 o -1 12 1 49.97 50.89 1.79 o 0 12 1 5.18 6.50 0.78 o 1 12 1 37.82 43.36 1.68 o 2 12 1 51.28 54.20 2.38 o 3 12 1 0.28 0.53 0.49 o 4 12 1 7.71 12.36 1.43 o -2 13 1 0.06 -0.40 0.56 o -1 13 1 1.31 1.63 0.61 o 0 13 1 14.94 15.13 1.01 o 1 13 1 3.55 3.75 0.72 o 2 13 1 43.76 44.06 2.69 o -10 0 2 26.42 31.72 1.23 o -9 0 2 84.10 87.04 2.18 o -8 0 2 192.07 190.41 5.86 o -7 0 2 26.52 23.58 0.73 o -6 0 2 138.28 127.84 2.26 o -5 0 2 2374.32 2511.05 38.02 o -4 0 2 42.01 29.82 0.82 o -3 0 2 0.19 0.95 0.52 o -2 0 2 84.23 78.64 1.31 o 0 0 2 2770.38 2814.96 87.93 o 1 0 2 1626.27 1509.45 23.14 o 2 0 2 3956.38 4015.75 60.85 o 3 0 2 1235.64 1312.35 19.92 o 4 0 2 490.73 512.46 7.91 o 5 0 2 49.69 48.42 0.97 o 6 0 2 593.28 527.74 9.92 o 7 0 2 130.32 127.39 2.81 o 8 0 2 4.18 5.10 0.61 o 9 0 2 24.27 24.12 1.06 o 10 0 2 12.99 13.84 1.35 o -10 1 2 44.98 45.37 1.30 o -9 1 2 18.27 18.16 0.63 o -8 1 2 2.49 1.86 0.26 o -7 1 2 3.54 4.89 0.26 o -6 1 2 2.53 3.37 0.22 o -5 1 2 52.63 56.65 0.80 o -4 1 2 107.76 103.44 1.26 o -3 1 2 31.31 27.57 0.41 o -2 1 2 990.83 918.85 9.85 o -1 1 2 1748.29 1725.01 21.97 o 0 1 2 2979.91 2694.78 35.13 o 1 1 2 3726.28 4008.10 57.98 o 2 1 2 544.24 467.27 5.49 o 3 1 2 789.26 863.74 9.33 o 4 1 2 537.44 544.81 5.97 o 5 1 2 6.49 6.46 0.24 o 6 1 2 27.57 22.82 0.59 o 7 1 2 2.95 3.31 0.35 o 8 1 2 0.73 1.15 0.32 o 9 1 2 2.81 4.07 0.57 o 10 1 2 0.90 1.43 0.43 o -10 2 2 42.26 42.05 1.68 o -9 2 2 11.93 12.59 0.53 o -8 2 2 45.94 43.27 0.77 o -7 2 2 2.53 2.21 0.26 o -6 2 2 416.64 416.24 8.88 o -5 2 2 32.86 33.80 0.54 o -4 2 2 107.84 98.24 1.21 o -3 2 2 610.20 588.61 6.38 o -2 2 2 4.58 2.80 0.11 o -1 2 2 24.26 13.37 0.26 o 0 2 2 162.00 139.93 1.57 o 1 2 2 4210.74 4224.06 45.16 o 2 2 2 88.87 97.58 1.84 o 3 2 2 743.84 753.19 8.16 o 4 2 2 1888.96 1933.17 22.40 o 5 2 2 0.39 0.94 0.18 o 6 2 2 4.21 5.96 0.76 o 7 2 2 62.69 59.52 1.13 o 8 2 2 4.81 5.71 1.21 o 9 2 2 0.29 0.56 0.35 o -10 3 2 10.24 10.79 0.87 o -9 3 2 3.29 4.53 0.43 o -8 3 2 76.30 79.23 1.39 o -7 3 2 15.61 13.85 0.41 o -6 3 2 147.54 132.57 2.52 o -5 3 2 1.40 2.24 0.21 o -4 3 2 20.00 22.07 0.42 o -3 3 2 48.23 45.68 0.62 o -2 3 2 6.09 5.34 0.19 o -1 3 2 419.39 388.72 4.24 o 0 3 2 190.57 177.29 2.21 o 1 3 2 2639.15 2766.87 32.60 o 2 3 2 334.96 419.00 4.59 o 3 3 2 444.23 457.92 5.05 o 4 3 2 880.74 867.99 9.42 o 5 3 2 0.03 -0.01 0.19 o 6 3 2 0.78 0.45 0.22 o 7 3 2 3.20 3.41 0.35 o 8 3 2 8.59 9.31 0.49 o 9 3 2 26.51 26.15 0.87 o -10 4 2 24.99 26.29 0.94 o -9 4 2 45.87 44.42 0.92 o -8 4 2 132.00 136.60 1.94 o -7 4 2 128.17 123.42 1.70 o -6 4 2 0.33 0.12 0.16 o -5 4 2 65.23 80.70 1.21 o -4 4 2 136.54 144.27 1.71 o -3 4 2 13.39 10.06 0.25 o -2 4 2 189.49 188.74 2.16 o -1 4 2 517.10 516.04 5.61 o 0 4 2 542.53 555.92 6.69 o 1 4 2 141.93 165.94 2.10 o 2 4 2 349.01 417.21 4.57 o 3 4 2 2997.13 3255.38 46.77 o 4 4 2 496.97 524.62 5.77 o 5 4 2 48.44 52.50 0.86 o 6 4 2 24.48 25.62 0.59 o 7 4 2 40.55 36.51 0.83 o 8 4 2 80.71 80.75 3.52 o 9 4 2 0.24 0.63 0.42 o -10 5 2 7.53 10.50 0.95 o -9 5 2 34.64 38.36 2.01 o -8 5 2 30.26 31.96 0.95 o -7 5 2 41.70 41.38 1.21 o -6 5 2 169.98 172.05 2.95 o -5 5 2 0.00 0.04 0.14 o -4 5 2 73.45 69.26 0.95 o -3 5 2 149.94 133.61 1.60 o -2 5 2 7.05 5.40 0.33 o -1 5 2 168.32 165.01 1.90 o 0 5 2 982.18 1043.27 11.25 o 1 5 2 497.20 500.22 6.06 o 2 5 2 743.28 799.84 8.68 o 3 5 2 105.00 98.47 1.23 o 4 5 2 94.28 82.20 1.09 o 5 5 2 72.21 66.22 1.10 o 6 5 2 159.07 146.60 3.69 o 7 5 2 27.75 23.30 0.82 o 8 5 2 6.37 4.72 0.55 o 9 5 2 3.14 4.28 0.57 o -9 6 2 1.62 1.93 0.46 o -8 6 2 44.28 46.09 1.25 o -7 6 2 83.65 80.42 1.97 o -6 6 2 6.30 6.86 0.38 o -5 6 2 137.21 119.94 1.98 o -4 6 2 11.58 9.62 0.29 o -3 6 2 76.94 84.93 1.10 o -2 6 2 0.18 0.24 0.14 o -1 6 2 376.00 371.27 4.12 o 0 6 2 35.86 29.93 0.90 o 1 6 2 101.50 122.00 1.67 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