#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/69/2236946.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_2236946_Fobs loop_ _publ_author_name 'Tiritiris, Ioannis' _publ_section_title ; Morpholine-4-carboxamidinium ethyl carbonate ; _journal_coeditor_code KP2441 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3431 _journal_volume 68 _journal_year 2012 _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 109.505 _cell_angle_gamma 90.000 _cell_length_a 10.2163 _cell_length_b 20.8874 _cell_length_c 10.4616 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file kp2441Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JTDEZ11 K-CCD MEASUREMENT (P21/N)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 357.93 _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 14377.94 13376.20 201.10 o 4 0 0 1519.83 1493.85 33.20 o 6 0 0 1.07 0.00 11.07 o 8 0 0 208.58 207.72 22.13 o 10 0 0 93.09 130.38 28.75 o 12 0 0 0.00 26.46 68.56 o 1 1 0 300.53 276.76 4.68 o 2 1 0 54.09 58.60 6.21 o 3 1 0 86.48 71.00 4.68 o 4 1 0 188.78 163.81 6.88 o 5 1 0 462.20 456.50 11.66 o 6 1 0 605.86 589.23 17.68 o 7 1 0 401.38 390.92 14.78 o 8 1 0 41.59 59.97 13.20 o 9 1 0 220.30 235.93 25.44 o 10 1 0 1061.40 1215.02 34.29 o 11 1 0 259.91 259.24 31.99 o 12 1 0 0.10 -12.29 49.73 o 1 2 0 141.56 123.09 3.69 o 2 2 0 491.16 554.67 14.03 o 3 2 0 250.79 224.13 8.49 o 4 2 0 0.51 -14.37 14.37 o 5 2 0 177.18 171.63 11.01 o 6 2 0 574.02 592.35 14.78 o 7 2 0 0.93 -5.66 10.59 o 8 2 0 21.44 14.37 18.82 o 9 2 0 114.04 98.32 16.36 o 10 2 0 30.74 13.93 21.73 o 11 2 0 53.32 34.84 25.74 o 12 2 0 33.05 -7.70 51.54 o 1 3 0 1041.04 1028.91 31.99 o 2 3 0 2011.87 1953.24 29.56 o 3 3 0 7.52 -7.82 7.82 o 4 3 0 66.47 50.40 6.88 o 5 3 0 88.30 77.01 8.49 o 6 3 0 774.95 790.64 17.54 o 7 3 0 65.54 57.59 16.60 o 8 3 0 393.85 391.13 20.99 o 9 3 0 1766.45 1800.13 48.59 o 10 3 0 325.38 354.15 22.82 o 11 3 0 324.42 304.90 30.42 o 12 3 0 255.62 251.89 87.26 o 1 4 0 269.75 415.43 43.12 o 2 4 0 33203.20 31857.85 450.86 o 3 4 0 736.83 718.35 15.65 o 4 4 0 1367.97 1438.33 32.05 o 5 4 0 653.26 613.26 16.60 o 6 4 0 313.38 303.20 11.66 o 7 4 0 3.44 1.30 11.01 o 8 4 0 68.14 89.06 29.83 o 9 4 0 0.00 1.81 16.36 o 10 4 0 41.61 46.60 20.69 o 11 4 0 177.05 161.49 28.15 o 12 4 0 3.29 -22.98 82.87 o 1 5 0 74.08 85.34 12.50 o 2 5 0 132.76 105.90 17.68 o 3 5 0 956.61 966.78 17.90 o 4 5 0 1301.39 1401.20 24.20 o 5 5 0 257.25 234.55 11.66 o 6 5 0 9.26 10.19 10.07 o 7 5 0 149.60 160.93 22.13 o 8 5 0 1255.28 1295.40 26.04 o 9 5 0 1545.42 1548.62 66.27 o 10 5 0 352.64 364.80 64.11 o 11 5 0 294.05 329.84 28.59 o 12 5 0 29.91 15.65 53.04 o 1 6 0 1624.60 1434.18 22.62 o 2 6 0 4156.26 3783.79 67.36 o 3 6 0 47.09 12.15 7.82 o 4 6 0 24.75 30.97 9.36 o 5 6 0 6.97 12.05 8.49 o 6 6 0 902.86 870.34 19.47 o 7 6 0 435.05 436.16 16.98 o 8 6 0 804.20 824.90 23.15 o 9 6 0 282.09 263.17 17.54 o 10 6 0 28.30 24.70 21.05 o 11 6 0 408.39 407.10 29.56 o 12 6 0 92.25 46.07 43.52 o 1 7 0 178.25 141.81 8.49 o 2 7 0 9498.09 9423.20 115.67 o 3 7 0 65.14 48.15 9.36 o 4 7 0 1476.10 1387.86 25.74 o 5 7 0 107.85 106.02 13.23 o 6 7 0 7.17 5.66 13.20 o 7 7 0 3222.22 3172.73 47.15 o 8 7 0 412.58 382.67 18.56 o 9 7 0 55.38 55.38 32.05 o 10 7 0 357.95 374.14 32.05 o 11 7 0 47.34 39.81 23.47 o 12 7 0 2.81 -3.40 32.65 o 0 8 0 15395.13 14191.88 347.24 o 1 8 0 176.44 187.84 14.37 o 2 8 0 5144.34 5193.83 67.14 o 3 8 0 548.65 575.03 16.36 o 4 8 0 4108.46 4195.28 93.88 o 5 8 0 0.33 -8.02 13.20 o 6 8 0 126.14 105.05 13.20 o 7 8 0 103.64 125.56 14.78 o 8 8 0 503.25 481.49 21.05 o 9 8 0 465.24 468.15 21.73 o 10 8 0 128.40 123.70 21.05 o 11 8 0 239.70 241.10 32.83 o 12 8 0 3.77 -31.20 68.50 o 1 9 0 1700.61 1592.75 41.98 o 2 9 0 2094.01 2244.83 38.10 o 3 9 0 16.25 -3.52 11.66 o 4 9 0 143.88 156.21 12.50 o 5 9 0 19.88 43.12 12.50 o 6 9 0 2900.25 3041.64 47.65 o 7 9 0 1316.53 1325.30 41.98 o 8 9 0 1608.10 1664.33 35.53 o 9 9 0 42.18 47.52 19.91 o 10 9 0 32.67 76.60 21.73 o 11 9 0 1.20 -12.49 38.10 o 12 9 0 5.48 -21.89 48.14 o 0 10 0 2331.43 2596.53 88.43 o 1 10 0 1949.43 1834.27 34.36 o 2 10 0 405.68 432.01 15.37 o 3 10 0 0.49 1.58 11.66 o 4 10 0 1435.18 1440.54 34.28 o 5 10 0 177.95 168.17 14.03 o 6 10 0 51.57 51.90 15.65 o 7 10 0 545.09 539.48 22.07 o 8 10 0 271.79 249.70 18.71 o 9 10 0 792.78 823.34 28.13 o 10 10 0 28.52 11.87 22.31 o 11 10 0 29.01 55.27 55.21 o 1 11 0 128.89 109.36 32.05 o 2 11 0 1844.55 1895.57 38.99 o 3 11 0 13.75 4.52 13.20 o 4 11 0 7.06 18.76 12.50 o 5 11 0 380.44 382.93 18.71 o 6 11 0 1259.67 1267.01 28.89 o 7 11 0 890.35 892.17 51.96 o 8 11 0 27.46 23.47 17.68 o 9 11 0 0.24 -26.54 26.54 o 10 11 0 153.30 100.25 25.50 o 11 11 0 10.53 8.00 41.83 o 0 12 0 2614.17 2730.51 88.93 o 1 12 0 195.56 206.15 20.33 o 2 12 0 17.47 20.99 15.65 o 3 12 0 79.76 61.96 14.03 o 4 12 0 461.47 457.86 25.44 o 5 12 0 80.41 88.19 30.91 o 6 12 0 27.43 31.74 16.36 o 7 12 0 5.45 -3.00 15.35 o 8 12 0 144.96 146.98 28.75 o 9 12 0 243.87 250.04 25.74 o 10 12 0 199.72 128.82 26.44 o 11 12 0 211.18 191.13 39.04 o 1 13 0 1288.06 1303.11 28.59 o 2 13 0 1956.26 2068.17 40.87 o 3 13 0 307.77 279.20 28.69 o 4 13 0 48.44 33.14 12.50 o 5 13 0 1450.22 1492.53 33.57 o 6 13 0 660.27 698.10 25.74 o 7 13 0 266.87 222.36 21.86 o 8 13 0 25.59 66.56 20.69 o 9 13 0 7.38 39.19 45.28 o 10 13 0 0.06 46.93 40.89 o 11 13 0 7.41 -4.45 43.72 o 0 14 0 1274.85 1285.75 48.65 o 1 14 0 28.75 24.05 14.78 o 2 14 0 74.16 99.77 18.76 o 3 14 0 102.79 83.15 16.36 o 4 14 0 494.75 515.32 21.05 o 5 14 0 23.62 28.50 14.78 o 6 14 0 391.14 367.13 36.44 o 7 14 0 325.90 319.52 23.47 o 8 14 0 17.20 12.26 25.50 o 9 14 0 15.14 23.58 25.74 o 10 14 0 513.35 558.24 56.21 o 11 14 0 0.02 19.74 58.58 o 1 15 0 0.54 -2.43 20.69 o 2 15 0 535.22 505.39 21.86 o 3 15 0 0.00 -11.07 18.71 o 4 15 0 57.10 84.94 17.18 o 5 15 0 288.82 293.99 26.52 o 6 15 0 163.56 98.01 19.47 o 7 15 0 13.66 40.86 21.05 o 8 15 0 12.90 -1.86 38.67 o 9 15 0 23.50 52.93 29.56 o 10 15 0 0.41 46.00 51.46 o 0 16 0 633.24 618.93 45.28 o 1 16 0 10.34 8.84 15.65 o 2 16 0 129.44 155.52 17.90 o 3 16 0 83.77 98.72 18.76 o 4 16 0 0.00 9.08 21.05 o 5 16 0 35.08 29.29 19.47 o 6 16 0 1173.00 1171.68 35.14 o 7 16 0 0.10 -0.17 23.24 o 8 16 0 77.79 66.27 30.91 o 9 16 0 220.01 193.38 36.64 o 10 16 0 0.52 44.06 43.52 o 1 17 0 0.12 9.92 17.18 o 2 17 0 2713.26 2871.44 63.03 o 3 17 0 91.20 73.98 17.68 o 4 17 0 7.75 9.24 21.05 o 5 17 0 429.23 486.17 25.00 o 6 17 0 65.60 75.11 23.47 o 7 17 0 1.17 -5.27 28.89 o 8 17 0 21.12 64.53 32.92 o 9 17 0 187.62 225.79 44.50 o 10 17 0 37.06 94.50 67.36 o 0 18 0 686.65 640.17 34.36 o 1 18 0 357.55 374.19 33.14 o 2 18 0 537.07 519.45 23.47 o 3 18 0 1.02 -4.26 19.91 o 4 18 0 26.77 25.86 17.90 o 5 18 0 195.02 199.95 22.62 o 6 18 0 134.90 124.68 26.54 o 7 18 0 282.20 311.40 34.48 o 8 18 0 35.19 47.37 37.59 o 9 18 0 94.11 75.17 52.51 o 1 19 0 25.21 -0.79 20.10 o 2 19 0 84.87 106.13 20.33 o 3 19 0 55.72 44.20 33.14 o 4 19 0 101.54 85.69 24.20 o 5 19 0 99.69 106.75 36.44 o 6 19 0 124.71 73.21 32.38 o 7 19 0 14.79 9.84 49.73 o 8 19 0 247.65 282.66 41.98 o 9 19 0 133.66 179.18 59.21 o 0 20 0 124.05 111.78 44.20 o 1 20 0 37.52 23.27 22.62 o 2 20 0 16.76 20.99 23.47 o 3 20 0 4.41 16.55 19.47 o 4 20 0 0.02 20.19 39.81 o 5 20 0 3.00 -12.13 32.67 o 6 20 0 7.07 87.68 34.48 o 7 20 0 152.65 186.48 35.53 o 8 20 0 161.52 149.78 54.22 o 1 21 0 7.14 44.73 45.34 o 2 21 0 546.14 508.72 41.98 o 3 21 0 131.57 107.76 30.63 o 4 21 0 108.21 117.18 33.93 o 5 21 0 124.78 107.04 28.69 o 6 21 0 0.58 -5.87 29.70 o 7 21 0 478.28 623.73 52.33 o 8 21 0 10.12 -3.49 62.93 o 0 22 0 2.52 91.95 59.66 o 1 22 0 105.90 139.94 27.00 o 2 22 0 2.42 47.02 30.12 o 3 22 0 1.42 -12.13 35.01 o 4 22 0 90.94 114.93 32.73 o 5 22 0 11.53 10.37 32.73 o 6 22 0 6.44 7.88 58.58 o 7 22 0 78.89 107.25 46.59 o 1 23 0 190.57 129.12 35.48 o 2 23 0 77.17 81.00 36.12 o 3 23 0 103.88 89.46 28.89 o 4 23 0 1.68 -20.29 39.28 o 5 23 0 20.81 11.91 68.50 o 6 23 0 13.40 -11.08 54.12 o 7 23 0 51.63 77.74 76.20 o 0 24 0 971.82 1112.34 82.44 o 1 24 0 8.26 -24.06 42.10 o 2 24 0 112.40 140.93 39.85 o 3 24 0 2.02 38.56 40.87 o 4 24 0 125.56 87.17 42.42 o 5 24 0 59.42 42.09 36.48 o 6 24 0 18.88 -17.80 64.54 o 1 25 0 299.59 272.89 49.23 o 2 25 0 81.20 61.52 47.65 o 3 25 0 6.72 69.58 47.50 o 4 25 0 143.04 148.06 42.18 o 5 25 0 42.78 84.05 50.76 o 0 26 0 17.10 97.81 161.29 o 1 26 0 54.05 31.94 47.51 o 2 26 0 25.04 25.59 50.66 o 3 26 0 7.88 1.64 52.33 o 4 26 0 13.20 -39.81 70.72 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1129.62 21.05 o 7 1 1 618.76 702.78 17.90 o 8 1 1 3.63 31.67 13.20 o 9 1 1 116.44 136.34 18.82 o 10 1 1 570.64 638.17 33.14 o 11 1 1 300.73 262.54 32.05 o 12 1 1 20.64 65.35 46.55 o -13 2 1 21.66 45.24 62.45 o -12 2 1 42.23 3.56 35.36 o -11 2 1 85.72 66.27 25.74 o -10 2 1 241.11 273.02 21.86 o -9 2 1 308.79 300.00 19.47 o -8 2 1 26.75 16.22 13.29 o -7 2 1 127.01 143.35 17.68 o -6 2 1 21.51 14.53 9.92 o -5 2 1 72.83 71.68 13.23 o -4 2 1 2.13 1.23 5.28 o -3 2 1 1326.07 1266.75 24.30 o -2 2 1 9.45 12.33 7.82 o -1 2 1 357.50 338.48 8.49 o 0 2 1 1375.92 1330.24 15.66 o 1 2 1 252.89 247.61 6.21 o 2 2 1 353.21 407.63 16.60 o 3 2 1 145.66 126.14 6.21 o 4 2 1 1944.39 1985.73 27.04 o 5 2 1 0.37 5.53 9.98 o 6 2 1 573.70 594.48 15.37 o 7 2 1 204.31 223.24 13.20 o 8 2 1 83.45 90.47 13.20 o 9 2 1 318.38 305.16 19.47 o 10 2 1 964.38 1076.52 35.83 o 11 2 1 30.24 4.73 25.38 o 12 2 1 36.31 23.87 55.27 o -13 3 1 102.79 117.84 67.42 o -12 3 1 784.01 756.62 56.35 o -11 3 1 108.56 59.37 26.44 o -10 3 1 558.99 624.22 25.74 o -9 3 1 586.20 588.70 21.73 o -8 3 1 3.46 -3.89 12.70 o -7 3 1 413.04 411.76 14.30 o -6 3 1 215.96 224.47 11.01 o -5 3 1 323.81 289.55 19.91 o -4 3 1 5300.50 5214.01 64.50 o -3 3 1 392.71 364.64 10.97 o -2 3 1 8445.13 8090.40 105.03 o -1 3 1 43.12 25.42 4.68 o 0 3 1 527.86 603.71 29.83 o 1 3 1 260.52 363.56 50.82 o 2 3 1 11369.07 10798.05 129.67 o 3 3 1 0.17 -6.21 6.21 o 4 3 1 5391.63 5691.28 69.87 o 5 3 1 2011.67 2034.73 28.59 o 6 3 1 2822.05 2944.45 51.96 o 7 3 1 10.88 25.22 10.59 o 8 3 1 13.15 16.47 12.22 o 9 3 1 626.24 593.15 21.73 o 10 3 1 236.93 227.35 23.27 o 11 3 1 63.38 65.14 27.04 o 12 3 1 117.54 96.84 50.66 o -13 4 1 53.52 -55.21 86.24 o -12 4 1 108.83 85.79 31.99 o -11 4 1 131.35 151.02 62.97 o -10 4 1 122.50 142.70 19.61 o -9 4 1 0.59 -15.88 15.88 o -8 4 1 26.23 46.62 13.81 o -7 4 1 125.72 125.74 17.68 o -6 4 1 199.65 230.22 30.91 o -5 4 1 1010.71 1057.99 47.51 o -4 4 1 2780.70 3063.13 46.08 o -3 4 1 692.51 658.99 31.99 o -2 4 1 128117.39 118444.66 2618.85 o -1 4 1 34.86 42.82 10.97 o 0 4 1 295.56 315.36 12.50 o 1 4 1 618.15 766.99 15.65 o 2 4 1 13627.63 12820.54 153.17 o 3 4 1 35.33 34.25 13.23 o 4 4 1 17.85 17.36 12.15 o 5 4 1 599.81 594.12 20.99 o 6 4 1 107.08 100.39 10.07 o 7 4 1 522.25 504.97 22.07 o 8 4 1 711.71 675.62 19.47 o 9 4 1 248.50 270.86 18.71 o 10 4 1 37.94 21.27 20.10 o 11 4 1 97.44 117.49 39.81 o 12 4 1 53.24 60.69 47.03 o -12 5 1 5.07 13.03 40.26 o -11 5 1 35.99 26.97 24.42 o -10 5 1 679.45 678.94 35.36 o -9 5 1 171.48 175.67 16.98 o -8 5 1 1781.11 1822.85 31.35 o -7 5 1 218.26 215.17 12.70 o -6 5 1 4.06 -1.08 18.76 o -5 5 1 75.70 83.29 11.07 o -4 5 1 197.37 183.53 10.97 o -3 5 1 4.87 -11.58 14.37 o -2 5 1 7077.21 6762.16 85.98 o -1 5 1 380.72 434.40 12.50 o 0 5 1 2.54 4.25 13.20 o 1 5 1 166.44 176.23 9.92 o 2 5 1 2488.05 2320.65 33.57 o 3 5 1 253.41 230.61 13.23 o 4 5 1 334.37 351.82 11.66 o 5 5 1 255.09 241.97 12.21 o 6 5 1 236.80 222.73 12.22 o 7 5 1 109.93 100.85 25.38 o 8 5 1 1924.07 1959.79 50.82 o 9 5 1 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