#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/14/2231420.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_2231420_Fobs loop_ _publ_author_name 'Jerin, C. Vincent' 'Athimoolam, S.' _publ_section_title ; Caffeinium bisulfate monohydrate ; _journal_coeditor_code BT5603 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2290 _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 90.788 _cell_angle_gamma 90.000 _cell_length_a 9.8296 _cell_length_b 6.2879 _cell_length_c 21.3397 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file bt5603Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AJ68m in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 212.63 _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 2 0 0 15622.63 13898.57 312.58 o 3 0 0 3065.93 3100.29 38.06 o 4 0 0 382.87 501.20 5.89 o 5 0 0 27.32 21.61 0.46 o 6 0 0 2525.59 2636.03 30.24 o 7 0 0 1631.68 1657.04 24.11 o 8 0 0 395.60 403.93 10.06 o 9 0 0 111.40 108.34 2.14 o 10 0 0 74.98 79.64 1.69 o 11 0 0 161.40 157.91 3.58 o 1 1 0 9274.77 9334.27 122.95 o 2 1 0 108.96 97.15 0.94 o 3 1 0 6038.42 6203.33 60.73 o 4 1 0 1405.44 1537.63 12.50 o 5 1 0 645.28 654.96 5.45 o 6 1 0 198.11 187.87 1.74 o 7 1 0 2.98 5.50 0.43 o 8 1 0 49.87 43.45 0.74 o 9 1 0 183.82 180.72 2.10 o 10 1 0 122.21 115.78 1.92 o 11 1 0 64.94 69.74 2.54 o 0 2 0 4906.55 4888.41 72.88 o 1 2 0 628.39 735.95 6.05 o 2 2 0 3018.00 2894.73 27.41 o 3 2 0 34.93 46.22 0.52 o 4 2 0 261.72 226.90 2.00 o 5 2 0 13.88 15.81 0.36 o 6 2 0 276.18 241.82 2.53 o 7 2 0 15.77 23.01 0.67 o 8 2 0 975.92 964.67 12.03 o 9 2 0 171.84 158.72 2.41 o 10 2 0 422.55 462.42 5.96 o 11 2 0 118.57 117.47 2.06 o 1 3 0 65.69 46.33 0.54 o 2 3 0 0.23 0.63 0.11 o 3 3 0 589.55 583.00 4.88 o 4 3 0 317.68 370.47 3.19 o 5 3 0 1554.86 1551.18 15.98 o 6 3 0 909.07 931.58 9.83 o 7 3 0 11.31 10.45 0.56 o 8 3 0 33.93 35.10 1.19 o 9 3 0 292.98 293.83 3.57 o 10 3 0 25.64 25.67 0.89 o 0 4 0 2733.53 2990.87 34.31 o 1 4 0 44.27 45.18 0.58 o 2 4 0 469.97 468.31 4.00 o 3 4 0 37.88 35.80 0.68 o 4 4 0 1126.42 1168.11 11.15 o 5 4 0 1222.30 1212.96 11.64 o 6 4 0 553.98 516.45 6.32 o 7 4 0 279.97 253.96 3.12 o 8 4 0 75.43 73.94 1.65 o 9 4 0 1.18 2.15 0.41 o 1 5 0 130.46 130.31 1.45 o 2 5 0 0.04 -0.13 0.21 o 3 5 0 543.28 582.48 5.36 o 4 5 0 19.89 17.95 1.25 o 5 5 0 491.06 475.77 6.04 o 6 5 0 101.32 95.30 1.70 o 7 5 0 82.26 82.41 1.59 o 8 5 0 30.46 26.26 0.89 o 0 6 0 0.92 0.75 0.75 o 1 6 0 32.26 25.20 0.68 o 2 6 0 13.35 10.96 0.57 o 3 6 0 3.15 1.72 0.39 o 4 6 0 333.60 343.93 5.01 o 5 6 0 0.88 1.35 0.41 o 6 6 0 95.20 91.38 1.73 o 1 7 0 85.93 87.67 1.66 o 2 7 0 14.73 14.30 0.82 o 3 7 0 3.67 4.86 0.79 o 4 7 0 9.41 7.91 0.85 o -11 1 1 17.51 18.15 1.13 o -10 1 1 0.27 0.01 0.31 o -9 1 1 1.47 1.71 0.29 o -8 1 1 11.61 8.17 0.36 o -7 1 1 477.85 453.56 4.89 o -6 1 1 3.35 1.37 0.13 o -5 1 1 542.12 588.39 4.92 o -4 1 1 1038.32 1019.89 8.35 o -3 1 1 125.43 131.79 1.17 o -2 1 1 2004.90 2300.08 18.65 o -1 1 1 3104.60 3282.53 28.39 o 0 1 1 1461.97 1566.38 13.62 o 1 1 1 10.20 18.64 0.31 o 2 1 1 30.27 24.70 0.29 o 3 1 1 199.80 219.93 1.88 o 4 1 1 2574.90 2608.78 21.12 o 5 1 1 582.40 562.59 4.72 o 6 1 1 263.90 290.20 2.55 o 7 1 1 34.63 34.61 0.57 o 8 1 1 65.87 61.62 0.84 o 9 1 1 6.49 6.69 0.35 o 10 1 1 7.25 6.84 0.59 o 11 1 1 26.35 25.94 0.89 o -11 2 1 43.98 48.01 1.22 o -10 2 1 40.74 40.67 1.22 o -9 2 1 5.49 3.43 0.41 o -8 2 1 18.37 14.07 0.52 o -7 2 1 117.32 119.87 1.48 o -6 2 1 11.16 6.63 0.28 o -5 2 1 174.46 157.82 1.46 o -4 2 1 55.55 58.53 0.64 o -3 2 1 437.99 421.47 3.54 o -2 2 1 894.66 986.79 8.08 o -1 2 1 1658.76 1555.25 12.62 o 0 2 1 576.95 590.37 5.22 o 1 2 1 303.28 302.41 2.56 o 2 2 1 909.13 992.76 8.12 o 3 2 1 292.40 351.17 2.98 o 4 2 1 37.16 28.99 0.43 o 5 2 1 17.68 13.14 0.30 o 6 2 1 631.41 632.90 8.81 o 7 2 1 71.10 70.89 0.93 o 8 2 1 119.03 105.79 1.54 o 9 2 1 22.73 21.37 0.76 o 10 2 1 82.50 96.46 1.84 o 11 2 1 0.04 -0.19 0.37 o -10 3 1 101.62 110.49 1.94 o -9 3 1 2.20 2.00 0.36 o -8 3 1 30.54 26.28 0.94 o -7 3 1 77.17 75.28 1.29 o -6 3 1 61.29 56.97 0.88 o -5 3 1 21.73 20.66 0.51 o -4 3 1 1291.26 1266.76 10.40 o -3 3 1 37.62 39.22 0.50 o -2 3 1 35.34 38.07 0.47 o -1 3 1 680.71 699.40 5.79 o 0 3 1 1703.58 1897.10 15.41 o 1 3 1 2.80 2.59 0.14 o 2 3 1 914.44 845.19 6.96 o 3 3 1 16.15 23.24 0.34 o 4 3 1 317.62 333.63 2.91 o 5 3 1 174.42 172.89 3.38 o 6 3 1 40.92 40.08 0.79 o 7 3 1 6.87 6.07 0.39 o 8 3 1 136.67 131.70 1.84 o 9 3 1 17.61 15.82 0.62 o 10 3 1 90.17 96.51 2.12 o -9 4 1 57.49 56.37 1.26 o -8 4 1 36.47 36.22 0.87 o -7 4 1 1.77 2.06 0.33 o -6 4 1 16.98 14.95 0.50 o -5 4 1 12.54 9.09 0.52 o -4 4 1 25.03 26.50 0.52 o -3 4 1 43.02 49.08 0.70 o -2 4 1 611.12 640.29 5.78 o -1 4 1 391.25 330.59 2.90 o 0 4 1 393.16 398.52 3.67 o 1 4 1 75.67 115.55 1.15 o 2 4 1 370.52 359.22 3.12 o 3 4 1 116.38 114.48 1.26 o 4 4 1 21.10 21.16 0.46 o 5 4 1 491.72 532.77 5.33 o 6 4 1 856.12 831.91 8.97 o 7 4 1 66.47 64.85 1.35 o 8 4 1 0.41 0.84 0.39 o 9 4 1 48.10 54.81 1.26 o -8 5 1 23.28 22.49 0.83 o -7 5 1 45.88 42.62 1.09 o -6 5 1 6.44 5.74 0.51 o -5 5 1 6.27 5.94 0.39 o -4 5 1 69.71 67.71 1.03 o -3 5 1 222.66 219.57 2.75 o -2 5 1 1103.29 1124.61 11.31 o -1 5 1 148.08 142.41 1.55 o 0 5 1 319.44 326.42 2.93 o 1 5 1 0.97 2.36 0.41 o 2 5 1 342.86 347.46 3.60 o 3 5 1 54.85 50.83 0.91 o 4 5 1 647.50 638.29 6.36 o 5 5 1 79.01 75.54 1.45 o 6 5 1 22.55 22.94 1.05 o 7 5 1 1.00 0.96 0.39 o 8 5 1 58.60 54.97 1.31 o -6 6 1 6.29 6.30 0.53 o -5 6 1 162.66 171.18 2.64 o -4 6 1 0.22 0.54 0.33 o -3 6 1 92.41 96.41 1.61 o -2 6 1 92.75 89.43 1.72 o -1 6 1 194.08 204.66 2.90 o 0 6 1 9.54 9.44 0.50 o 1 6 1 317.03 314.26 3.69 o 2 6 1 1.12 0.88 0.29 o 3 6 1 19.17 17.20 0.65 o 4 6 1 78.74 76.97 1.81 o 5 6 1 60.72 62.76 1.35 o 6 6 1 1.74 3.15 0.49 o -4 7 1 83.00 87.16 2.52 o -3 7 1 6.07 6.55 0.79 o -2 7 1 26.57 28.06 0.89 o -1 7 1 169.29 176.88 3.15 o 0 7 1 323.84 351.33 4.69 o 1 7 1 3.81 3.58 0.49 o 2 7 1 147.87 157.72 2.88 o 3 7 1 14.05 14.08 1.40 o 4 7 1 0.17 0.47 0.84 o -11 0 2 30.32 28.56 1.25 o -10 0 2 56.88 64.71 1.51 o -9 0 2 595.39 588.44 8.36 o -8 0 2 197.65 181.53 7.98 o -7 0 2 42.72 35.05 0.90 o -6 0 2 1001.56 1102.04 12.83 o -5 0 2 709.51 774.73 9.05 o -4 0 2 286.04 225.47 2.75 o -3 0 2 112.59 94.96 1.37 o -2 0 2 15.58 13.72 0.26 o -1 0 2 1146.79 1090.63 31.92 o 0 0 2 1245.31 1369.80 20.74 o 1 0 2 8491.50 7389.82 206.98 o 2 0 2 10346.18 11235.12 256.67 o 3 0 2 2080.31 2230.03 25.53 o 4 0 2 477.41 589.38 8.44 o 5 0 2 1.15 0.15 0.14 o 6 0 2 15.54 12.71 0.44 o 7 0 2 2.09 2.51 0.27 o 8 0 2 602.94 615.75 8.62 o 9 0 2 0.55 0.06 0.32 o 10 0 2 697.09 721.88 12.64 o 11 0 2 86.70 82.54 2.53 o -11 1 2 410.61 441.77 5.79 o -10 1 2 3.77 4.22 0.38 o -9 1 2 555.34 564.02 6.25 o -8 1 2 22.41 19.35 0.60 o -7 1 2 10.53 10.82 0.36 o -6 1 2 7.61 10.30 0.30 o -5 1 2 15.04 6.89 0.21 o -4 1 2 718.26 714.79 6.32 o -3 1 2 2348.99 2086.48 19.34 o -2 1 2 4492.86 4642.77 70.96 o -1 1 2 6.44 9.34 0.18 o 0 1 2 294.03 239.58 1.99 o 1 1 2 4051.96 4407.24 35.72 o 2 1 2 2861.77 2975.30 27.77 o 3 1 2 1574.19 1396.47 11.35 o 4 1 2 33.70 46.04 0.52 o 5 1 2 79.48 104.35 1.10 o 6 1 2 173.55 179.43 1.66 o 7 1 2 59.10 63.80 0.83 o 8 1 2 450.34 419.33 3.95 o 9 1 2 91.90 90.88 1.42 o 10 1 2 102.16 106.14 1.62 o 11 1 2 157.10 159.16 2.92 o -11 2 2 2.98 3.37 0.47 o -10 2 2 8.05 11.38 0.63 o -9 2 2 17.58 14.05 0.73 o -8 2 2 383.34 407.43 4.20 o -7 2 2 33.20 30.15 0.61 o -6 2 2 564.22 490.77 9.13 o -5 2 2 357.18 322.37 2.80 o -4 2 2 672.86 807.99 6.66 o -3 2 2 603.53 605.79 5.04 o -2 2 2 169.12 101.49 1.11 o -1 2 2 819.59 918.04 7.50 o 0 2 2 8906.32 9584.26 128.53 o 1 2 2 1392.59 1527.57 12.40 o 2 2 2 929.09 854.30 7.00 o 3 2 2 2160.40 2233.01 18.11 o 4 2 2 74.94 89.16 0.89 o 5 2 2 20.25 29.57 0.49 o 6 2 2 753.50 763.28 8.69 o 7 2 2 13.53 13.24 0.40 o 8 2 2 525.98 530.96 5.88 o 9 2 2 164.76 156.30 2.19 o 10 2 2 211.52 220.37 3.18 o 11 2 2 0.46 0.80 0.41 o -10 3 2 4.00 4.33 0.47 o -9 3 2 225.94 213.57 3.11 o -8 3 2 140.03 137.89 1.72 o -7 3 2 37.65 37.43 0.71 o -6 3 2 636.34 635.31 6.28 o -5 3 2 25.00 18.12 0.48 o -4 3 2 80.93 80.25 1.32 o -3 3 2 3396.57 3442.74 35.79 o -2 3 2 844.22 955.95 7.88 o -1 3 2 77.54 51.59 0.59 o 0 3 2 124.50 136.17 1.27 o 1 3 2 173.42 140.70 1.30 o 2 3 2 16.83 11.05 0.27 o 3 3 2 174.57 128.76 1.23 o 4 3 2 633.84 694.77 5.82 o 5 3 2 1192.64 1249.54 14.21 o 6 3 2 18.12 13.34 0.47 o 7 3 2 287.37 324.96 3.79 o 8 3 2 111.75 92.97 1.44 o 9 3 2 2.92 3.73 0.45 o 10 3 2 15.05 15.67 0.90 o -9 4 2 5.10 3.56 0.39 o -8 4 2 118.85 124.28 1.84 o -7 4 2 81.46 79.58 1.58 o -6 4 2 58.37 57.91 0.94 o -5 4 2 54.81 46.73 0.81 o -4 4 2 746.51 720.67 6.51 o -3 4 2 4.59 5.49 0.24 o -2 4 2 237.19 196.49 1.96 o -1 4 2 2.88 2.53 0.18 o 0 4 2 33.52 31.44 0.50 o 1 4 2 330.71 364.20 3.16 o 2 4 2 1256.18 1268.39 10.43 o 3 4 2 48.24 47.63 0.63 o 4 4 2 97.99 98.64 1.76 o 5 4 2 100.43 100.60 1.69 o 6 4 2 224.02 220.81 3.12 o 7 4 2 6.39 6.50 0.70 o 8 4 2 56.08 51.37 1.19 o 9 4 2 15.14 13.94 0.70 o -8 5 2 20.79 18.33 0.79 o -7 5 2 134.41 134.59 2.20 o -6 5 2 0.70 0.29 0.46 o -5 5 2 254.12 258.33 2.86 o -4 5 2 6.97 6.43 0.35 o -3 5 2 741.71 748.34 9.78 o -2 5 2 25.62 25.60 0.58 o -1 5 2 392.09 388.40 3.69 o 0 5 2 4.87 5.13 0.29 o 1 5 2 7.51 9.32 0.33 o 2 5 2 5.35 8.02 0.45 o 3 5 2 6.50 9.27 0.53 o 4 5 2 51.18 46.64 1.04 o 5 5 2 63.13 63.68 1.36 o 6 5 2 71.94 65.90 1.33 o 7 5 2 48.25 51.58 1.21 o 8 5 2 40.30 38.41 1.07 o -6 6 2 123.73 127.89 2.20 o -5 6 2 32.75 29.57 0.93 o -4 6 2 201.21 206.58 2.66 o -3 6 2 49.16 45.34 1.10 o -2 6 2 39.87 37.86 0.85 o -1 6 2 14.96 11.08 0.86 o 0 6 2 18.76 21.25 0.65 o 1 6 2 1.58 1.42 0.33 o 2 6 2 85.38 82.56 1.36 o 3 6 2 85.70 84.44 1.41 o 4 6 2 18.92 17.45 0.72 o 5 6 2 8.74 8.02 0.56 o 6 6 2 65.44 70.73 1.52 o -4 7 2 25.68 25.32 1.08 o -3 7 2 42.31 46.65 1.64 o -2 7 2 3.08 3.34 0.54 o -1 7 2 23.28 21.52 0.89 o 0 7 2 52.69 55.22 1.31 o 1 7 2 0.29 0.65 0.46 o 2 7 2 7.78 5.53 0.79 o 3 7 2 3.78 4.89 0.79 o -11 1 3 3.02 3.32 0.42 o -10 1 3 1.67 3.18 0.36 o -9 1 3 0.31 0.23 0.29 o -8 1 3 64.53 64.52 0.97 o -7 1 3 29.06 29.66 0.54 o -6 1 3 5.82 2.16 0.20 o -5 1 3 677.22 684.01 6.09 o -4 1 3 2802.71 2868.51 24.83 o -3 1 3 1662.43 1821.29 19.34 o -2 1 3 3996.46 4143.68 44.15 o -1 1 3 243.52 224.45 2.18 o 0 1 3 542.98 556.96 4.58 o 1 1 3 126.56 120.74 1.13 o 2 1 3 1109.07 1077.89 8.79 o 3 1 3 1142.73 1118.87 9.14 o 4 1 3 2552.43 2792.59 22.61 o 5 1 3 156.91 210.73 1.88 o 6 1 3 54.54 51.37 0.63 o 7 1 3 443.27 419.27 3.64 o 8 1 3 1.48 2.80 0.31 o 9 1 3 12.70 13.72 0.55 o 10 1 3 71.56 67.86 1.30 o 11 1 3 43.39 47.77 1.37 o -11 2 3 14.87 16.09 0.75 o -10 2 3 8.69 9.02 0.50 o -9 2 3 15.06 14.08 0.55 o -8 2 3 6.31 6.85 0.39 o -7 2 3 10.82 12.10 0.40 o -6 2 3 7.08 7.08 0.45 o -5 2 3 1102.58 1174.81 10.34 o -4 2 3 24.52 16.37 0.28 o -3 2 3 2432.85 2540.11 23.58 o -2 2 3 96.28 73.46 0.78 o -1 2 3 452.56 447.30 3.98 o 0 2 3 34.78 32.69 0.45 o 1 2 3 2132.42 2224.09 20.85 o 2 2 3 949.48 1070.65 8.74 o 3 2 3 6.65 3.92 0.16 o 4 2 3 1972.27 2114.96 17.18 o 5 2 3 1.74 3.13 0.42 o 6 2 3 1502.85 1545.03 12.66 o 7 2 3 22.98 21.42 0.73 o 8 2 3 5.93 6.10 0.46 o 9 2 3 221.72 232.34 2.88 o 10 2 3 38.01 37.95 1.00 o 11 2 3 2.25 2.57 0.41 o -10 3 3 0.70 1.91 0.68 o -9 3 3 0.34 -0.17 0.33 o -8 3 3 0.35 -0.16 0.25 o -7 3 3 321.67 316.92 3.37 o -6 3 3 82.50 90.10 2.00 o -5 3 3 401.00 379.04 3.85 o -4 3 3 0.13 -0.02 0.15 o -3 3 3 55.84 34.34 0.74 o -2 3 3 704.70 793.96 6.58 o -1 3 3 2087.60 2189.73 18.99 o 0 3 3 43.07 53.38 0.62 o 1 3 3 2484.61 2628.20 21.30 o 2 3 3 593.26 630.45 5.25 o 3 3 3 352.28 383.44 3.29 o 4 3 3 104.22 85.18 0.98 o 5 3 3 125.67 116.19 1.35 o 6 3 3 40.65 36.79 0.67 o 7 3 3 20.06 17.37 0.59 o 8 3 3 59.31 59.61 1.26 o 9 3 3 70.28 71.41 1.51 o 10 3 3 51.77 56.46 2.04 o -9 4 3 44.25 42.48 0.96 o -8 4 3 103.00 102.93 1.62 o -7 4 3 126.73 128.57 1.67 o -6 4 3 112.01 108.43 1.44 o -5 4 3 368.38 381.92 3.95 o -4 4 3 0.96 1.09 0.26 o -3 4 3 668.41 701.02 9.43 o -2 4 3 12.98 7.98 0.29 o -1 4 3 241.14 245.51 2.21 o 0 4 3 354.09 371.94 3.22 o 1 4 3 436.68 468.04 4.27 o 2 4 3 63.48 53.31 0.66 o 3 4 3 105.65 114.16 1.17 o 4 4 3 89.33 90.03 1.17 o 5 4 3 76.64 70.56 1.15 o 6 4 3 90.66 76.94 1.43 o 7 4 3 301.72 302.79 4.10 o 8 4 3 117.51 115.50 2.01 o 9 4 3 19.16 18.61 0.77 o -8 5 3 2.47 2.96 0.51 o -7 5 3 0.01 -0.17 0.36 o -6 5 3 39.16 39.12 0.81 o -5 5 3 69.22 66.01 1.04 o -4 5 3 149.18 145.01 1.78 o -3 5 3 11.64 13.43 0.51 o -2 5 3 72.41 64.10 0.89 o -1 5 3 230.34 221.25 2.44 o 0 5 3 225.55 232.03 3.50 o 1 5 3 0.27 1.14 0.23 o 2 5 3 92.33 94.29 1.37 o 3 5 3 0.69 -0.58 0.39 o 4 5 3 10.68 11.28 0.48 o 5 5 3 33.19 30.08 1.01 o 6 5 3 7.32 7.85 0.53 o 7 5 3 2.21 1.84 0.39 o 8 5 3 14.36 12.70 0.70 o -6 6 3 7.38 9.27 0.60 o -5 6 3 70.84 76.45 1.75 o -4 6 3 12.98 12.10 0.72 o -3 6 3 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