#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/62/2226236.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_2226236_Fobs loop_ _publ_author_name 'Yao, Ji-Yuan' _publ_section_title ; 4-Methylmorpholinium bromide ; _journal_coeditor_code NG2770 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1375 _journal_volume 66 _journal_year 2010 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.720 _cell_angle_gamma 90.000 _cell_length_a 7.3282 _cell_length_b 7.4170 _cell_length_c 7.3928 _exptl_crystal_F_000 184.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file ng2770Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P2(1) P21/m' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.51 _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' '-x, -y, -z' 'x, -y-1/2, 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 2 0 0 52.50 48.79 2.72 o 3 0 0 4696.52 4057.44 72.11 o 4 0 0 170.36 168.08 9.46 o 5 0 0 8.00 10.54 1.46 o 6 0 0 194.40 203.67 6.78 o 7 0 0 162.50 140.68 5.96 o 8 0 0 0.53 -0.46 2.76 o 9 0 0 13.28 5.15 4.30 o 1 1 0 4998.94 3176.35 30.43 o 2 1 0 2683.53 2342.85 43.60 o 3 1 0 2.08 3.89 1.39 o 4 1 0 1007.88 1047.69 15.72 o 5 1 0 880.57 931.53 16.30 o 6 1 0 122.15 110.12 5.45 o 7 1 0 5.77 14.00 1.86 o 8 1 0 90.82 80.77 6.14 o 9 1 0 11.24 18.46 5.97 o 0 2 0 4747.75 3713.67 40.53 o 1 2 0 1819.99 1768.91 30.76 o 2 2 0 4.69 6.59 0.61 o 3 2 0 1903.61 1863.27 27.09 o 4 2 0 618.74 620.13 11.51 o 5 2 0 4.36 6.59 1.04 o 6 2 0 450.31 456.49 10.03 o 7 2 0 98.90 82.78 4.17 o 8 2 0 0.57 2.98 2.89 o 9 2 0 37.27 23.40 5.79 o 1 3 0 641.55 651.81 8.53 o 2 3 0 2410.49 2235.95 41.18 o 3 3 0 39.34 52.90 2.78 o 4 3 0 232.76 250.08 5.69 o 5 3 0 1340.63 1322.24 26.19 o 6 3 0 48.86 46.37 2.44 o 7 3 0 16.15 19.30 2.65 o 8 3 0 82.35 73.33 6.72 o 9 3 0 2.08 2.49 5.59 o 0 4 0 1903.03 1873.34 65.44 o 1 4 0 766.98 820.48 12.20 o 2 4 0 43.25 37.62 1.60 o 3 4 0 920.80 927.98 18.56 o 4 4 0 402.05 407.68 9.17 o 5 4 0 4.63 7.90 1.92 o 6 4 0 238.72 231.63 7.71 o 7 4 0 54.06 52.02 4.79 o 8 4 0 0.07 1.18 3.44 o 1 5 0 841.81 805.84 20.82 o 2 5 0 719.31 741.41 14.30 o 3 5 0 7.66 12.14 2.32 o 4 5 0 254.68 259.35 8.17 o 5 5 0 287.01 279.21 13.61 o 6 5 0 26.59 27.42 3.09 o 7 5 0 1.14 3.62 2.56 o 8 5 0 31.12 28.71 7.95 o 0 6 0 1128.18 1116.23 47.23 o 1 6 0 179.33 179.37 7.63 o 2 6 0 70.12 67.69 3.35 o 3 6 0 365.06 339.26 10.37 o 4 6 0 66.51 69.26 4.16 o 5 6 0 5.81 6.02 2.14 o 6 6 0 31.04 30.08 4.17 o 7 6 0 33.39 35.99 8.03 o 1 7 0 263.53 245.20 11.73 o 2 7 0 204.65 194.60 9.47 o 3 7 0 2.17 -1.77 2.23 o 4 7 0 82.91 77.49 6.53 o 5 7 0 72.91 71.01 6.32 o 6 7 0 21.71 20.89 7.22 o 0 8 0 178.26 177.58 16.17 o 1 8 0 59.54 66.17 6.74 o 2 8 0 5.81 6.50 5.11 o 3 8 0 87.16 79.08 6.98 o 4 8 0 39.06 42.22 5.76 o 5 8 0 0.02 -1.15 3.48 o 1 9 0 29.55 31.35 5.58 o 2 9 0 50.99 53.50 6.62 o 3 9 0 4.89 2.92 4.93 o -9 0 1 15.38 16.52 5.57 o -8 0 1 43.12 35.75 6.79 o -7 0 1 17.42 17.98 4.58 o -6 0 1 117.95 104.68 4.85 o -5 0 1 640.12 647.44 14.96 o -4 0 1 141.70 176.02 4.42 o -3 0 1 879.40 955.58 13.85 o -2 0 1 3229.81 2818.04 21.98 o -1 0 1 31.73 29.90 1.30 o 1 0 1 1057.25 1010.52 17.82 o 2 0 1 1450.89 1440.60 20.76 o 3 0 1 17.98 22.38 1.66 o 4 0 1 584.49 561.72 16.01 o 5 0 1 408.34 423.06 11.72 o 6 0 1 15.78 19.34 2.43 o 7 0 1 217.00 221.04 18.37 o 8 0 1 33.66 30.79 4.97 o -9 1 1 1.34 6.30 9.17 o -8 1 1 10.28 10.07 3.07 o -7 1 1 160.91 173.05 8.40 o -6 1 1 104.81 105.25 5.29 o -5 1 1 6.14 6.04 1.01 o -4 1 1 1332.84 1399.57 20.15 o -3 1 1 169.38 148.32 5.18 o -2 1 1 113.98 129.95 3.05 o -1 1 1 2630.71 2451.98 23.06 o 0 1 1 20.77 23.98 0.73 o 1 1 1 251.10 295.31 5.24 o 2 1 1 2367.66 2223.30 24.60 o 3 1 1 1139.12 1193.71 18.13 o 4 1 1 319.27 316.93 8.23 o 5 1 1 194.46 191.90 5.27 o 6 1 1 316.86 319.81 12.85 o 7 1 1 12.15 14.79 2.23 o 8 1 1 4.77 7.99 2.58 o 9 1 1 21.42 33.77 16.50 o -9 2 1 13.41 10.68 4.01 o -8 2 1 19.26 32.80 8.86 o -7 2 1 5.45 14.79 4.83 o -6 2 1 74.45 71.71 3.24 o -5 2 1 135.03 116.51 2.88 o -4 2 1 95.14 84.12 2.73 o -3 2 1 643.87 688.96 11.75 o -2 2 1 2261.73 2189.24 32.11 o -1 2 1 1118.36 1149.18 13.44 o 0 2 1 378.06 375.43 4.94 o 1 2 1 3718.64 3204.81 36.01 o 2 2 1 247.53 257.03 4.45 o 3 2 1 8.60 9.43 0.82 o 4 2 1 861.00 910.72 18.59 o 5 2 1 30.37 29.46 2.09 o 6 2 1 0.01 1.98 1.67 o 7 2 1 119.64 115.09 5.44 o 8 2 1 28.73 28.67 5.32 o 9 2 1 3.69 3.61 7.86 o -9 3 1 4.74 2.32 4.15 o -8 3 1 5.65 5.01 3.13 o -7 3 1 116.84 105.84 5.17 o -6 3 1 5.72 7.95 2.03 o -5 3 1 5.32 12.25 2.14 o -4 3 1 433.08 443.71 8.61 o -3 3 1 640.11 654.06 14.75 o -2 3 1 49.76 61.36 1.71 o -1 3 1 1051.02 1029.18 18.93 o 0 3 1 1895.24 1866.69 34.40 o 1 3 1 121.45 129.39 2.63 o 2 3 1 1405.60 1394.75 20.02 o 3 3 1 830.52 753.19 17.54 o 4 3 1 19.69 30.66 1.71 o 5 3 1 97.51 101.37 4.29 o 6 3 1 55.09 54.39 3.53 o 7 3 1 38.59 37.10 3.20 o 8 3 1 2.35 8.43 5.77 o -8 4 1 7.93 13.14 4.10 o -7 4 1 4.98 8.30 3.59 o -6 4 1 70.42 74.24 5.38 o -5 4 1 54.27 60.03 3.39 o -4 4 1 42.82 40.69 2.30 o -3 4 1 283.57 296.69 7.40 o -2 4 1 901.81 896.47 16.86 o -1 4 1 370.25 376.16 6.25 o 0 4 1 166.43 180.80 4.30 o 1 4 1 1365.99 1373.51 29.83 o 2 4 1 136.08 129.50 4.18 o 3 4 1 10.66 11.34 1.18 o 4 4 1 387.01 399.51 8.88 o 5 4 1 20.38 22.62 2.42 o 6 4 1 2.08 5.19 1.97 o 7 4 1 79.03 75.91 5.13 o 8 4 1 15.44 20.18 5.43 o -8 5 1 5.20 2.55 3.90 o -7 5 1 50.83 49.95 4.50 o -6 5 1 44.46 52.57 4.67 o -5 5 1 21.46 22.00 2.37 o -4 5 1 265.95 250.08 13.63 o -3 5 1 189.31 189.96 5.77 o -2 5 1 0.42 0.49 0.93 o -1 5 1 415.09 437.34 10.55 o 0 5 1 278.82 282.65 8.57 o 1 5 1 13.21 15.35 1.55 o 2 5 1 338.46 318.57 10.82 o 3 5 1 442.64 442.66 9.68 o 4 5 1 62.23 57.29 3.03 o 5 5 1 31.78 37.07 4.59 o 6 5 1 113.92 113.84 4.84 o 7 5 1 6.90 6.62 3.13 o 8 5 1 2.68 3.47 5.17 o -7 6 1 4.49 5.41 4.17 o -6 6 1 24.82 23.66 3.28 o -5 6 1 106.29 97.70 5.43 o -4 6 1 0.62 3.35 2.58 o -3 6 1 140.79 145.10 6.20 o -2 6 1 331.34 360.36 15.62 o -1 6 1 38.63 34.50 2.42 o 0 6 1 33.92 35.69 2.58 o 1 6 1 235.58 232.81 7.21 o 2 6 1 191.85 203.22 7.28 o 3 6 1 0.65 -1.18 2.04 o 4 6 1 115.44 112.64 5.74 o 5 6 1 86.53 79.77 4.84 o 6 6 1 4.38 6.56 2.91 o 7 6 1 41.06 42.47 6.95 o -6 7 1 18.75 16.23 5.13 o -5 7 1 3.07 0.88 2.35 o -4 7 1 109.73 101.55 7.21 o -3 7 1 62.16 64.83 5.97 o -2 7 1 0.43 -0.17 2.10 o -1 7 1 138.32 135.92 9.46 o 0 7 1 84.20 100.57 7.05 o 1 7 1 5.81 17.30 4.30 o 2 7 1 107.52 102.41 6.53 o 3 7 1 139.71 129.02 8.97 o 4 7 1 26.91 29.59 4.06 o 5 7 1 22.33 19.31 5.18 o 6 7 1 33.69 38.86 8.09 o -5 8 1 16.47 20.42 4.96 o -4 8 1 3.71 2.11 4.94 o -3 8 1 28.52 33.73 5.26 o -2 8 1 108.24 100.27 7.72 o -1 8 1 38.48 44.32 5.69 o 0 8 1 20.99 28.02 4.92 o 1 8 1 119.66 110.63 8.77 o 2 8 1 37.93 29.15 4.69 o 3 8 1 4.20 7.39 5.72 o 4 8 1 36.13 32.10 6.67 o 5 8 1 8.18 10.01 4.71 o -3 9 1 25.88 29.67 5.73 o -2 9 1 1.02 -0.17 2.93 o -1 9 1 35.92 31.10 5.79 o 0 9 1 51.82 51.83 6.73 o 1 9 1 0.13 -2.54 3.46 o 2 9 1 41.17 41.50 6.15 o 3 9 1 30.22 36.84 7.37 o -9 0 2 0.63 4.08 4.91 o -8 0 2 30.65 26.68 6.47 o -7 0 2 93.27 97.06 9.57 o -6 0 2 27.98 30.64 5.24 o -5 0 2 195.04 215.76 11.12 o -4 0 2 829.22 796.32 26.16 o -3 0 2 2395.27 2254.81 63.51 o -2 0 2 822.21 823.02 17.22 o -1 0 2 3411.38 3100.26 47.07 o 0 0 2 9315.09 5839.55 191.38 o 1 0 2 685.03 653.24 12.91 o 2 0 2 1355.55 1327.17 27.30 o 3 0 2 1167.49 1118.72 28.73 o 4 0 2 8.81 9.10 1.25 o 5 0 2 361.57 372.56 14.27 o 6 0 2 153.29 145.36 7.21 o 7 0 2 102.40 101.78 7.84 o 8 0 2 32.96 33.49 5.83 o 9 0 2 14.60 15.63 9.56 o -9 1 2 33.28 31.41 5.77 o -8 1 2 27.99 36.40 5.02 o -7 1 2 10.17 6.36 3.60 o -6 1 2 384.08 361.10 13.43 o -5 1 2 380.63 398.52 11.54 o -4 1 2 204.69 214.37 6.58 o -3 1 2 1262.16 1270.84 26.29 o -2 1 2 1410.85 1487.01 50.38 o -1 1 2 667.50 703.58 9.19 o 0 1 2 3651.34 3384.64 61.55 o 1 1 2 3247.43 2875.75 28.29 o 2 1 2 671.40 683.80 12.67 o 3 1 2 682.95 691.56 10.01 o 4 1 2 872.38 903.69 16.09 o 5 1 2 327.98 345.75 8.05 o 6 1 2 2.09 3.80 1.43 o 7 1 2 65.49 64.41 5.29 o 8 1 2 45.30 50.63 4.56 o 9 1 2 0.01 2.12 5.14 o -9 2 2 14.93 18.94 6.19 o -8 2 2 44.71 37.09 4.99 o -7 2 2 84.70 71.61 5.86 o -6 2 2 90.45 88.92 4.66 o -5 2 2 458.91 445.84 10.63 o -4 2 2 835.61 807.26 28.08 o -3 2 2 565.72 585.17 9.81 o -2 2 2 471.72 518.16 8.90 o -1 2 2 2358.58 2348.21 32.33 o 0 2 2 1703.31 1713.70 21.53 o 1 2 2 77.99 81.73 1.86 o 2 2 2 1093.23 1004.93 30.09 o 3 2 2 944.60 978.97 22.90 o 4 2 2 28.26 34.20 1.46 o 5 2 2 378.61 370.38 9.13 o 6 2 2 324.96 308.30 7.66 o 7 2 2 20.94 22.10 2.78 o 8 2 2 26.48 26.46 3.92 o -8 3 2 44.02 55.01 6.43 o -7 3 2 6.78 8.10 3.24 o -6 3 2 290.78 275.38 9.08 o -5 3 2 577.76 569.87 21.68 o -4 3 2 11.80 14.75 2.41 o -3 3 2 639.25 684.43 12.17 o -2 3 2 899.84 928.05 15.02 o -1 3 2 34.95 32.95 1.27 o 0 3 2 866.39 856.82 15.96 o 1 3 2 1133.72 1096.59 14.60 o 2 3 2 1236.67 1301.38 19.31 o 3 3 2 360.38 361.05 8.07 o 4 3 2 577.80 568.71 12.76 o 5 3 2 569.13 555.13 14.57 o 6 3 2 48.97 47.82 3.72 o 7 3 2 59.97 63.50 4.62 o 8 3 2 25.82 21.66 4.36 o -8 4 2 20.77 19.83 4.55 o -7 4 2 53.65 56.27 6.21 o -6 4 2 50.85 55.29 4.02 o -5 4 2 171.26 168.16 5.41 o -4 4 2 586.97 574.87 12.73 o -3 4 2 244.83 248.43 5.84 o -2 4 2 175.12 190.85 4.36 o -1 4 2 1229.46 1244.08 18.78 o 0 4 2 748.01 753.30 21.12 o 1 4 2 15.24 25.06 1.71 o 2 4 2 680.54 678.83 14.28 o 3 4 2 523.56 550.77 10.50 o 4 4 2 15.54 15.09 1.70 o 5 4 2 276.39 251.69 7.86 o 6 4 2 173.20 165.06 7.54 o 7 4 2 8.59 6.89 3.57 o 8 4 2 13.59 8.27 3.73 o -7 5 2 7.31 5.32 3.14 o -6 5 2 90.57 86.15 5.47 o -5 5 2 181.25 180.42 6.32 o -4 5 2 17.41 24.83 2.58 o -3 5 2 322.17 304.50 7.50 o -2 5 2 533.89 530.75 10.98 o -1 5 2 69.09 82.81 3.66 o 0 5 2 582.91 565.58 18.17 o 1 5 2 854.68 852.40 19.73 o 2 5 2 146.59 155.77 5.25 o 3 5 2 149.09 135.76 5.86 o 4 5 2 303.07 277.14 7.64 o 5 5 2 93.62 97.97 6.23 o 6 5 2 2.57 5.26 3.54 o 7 5 2 15.78 16.77 3.79 o -7 6 2 22.81 24.76 10.49 o -6 6 2 2.04 5.30 2.90 o -5 6 2 21.57 20.84 2.75 o -4 6 2 179.58 185.20 7.94 o -3 6 2 168.75 156.93 6.55 o -2 6 2 47.27 49.92 4.28 o -1 6 2 536.39 546.99 15.45 o 0 6 2 469.35 458.13 14.12 o 1 6 2 27.22 25.33 3.25 o 2 6 2 292.34 288.47 9.62 o 3 6 2 147.60 142.08 6.08 o 4 6 2 1.50 1.04 1.65 o 5 6 2 62.37 57.56 5.70 o 6 6 2 35.14 29.79 4.55 o 7 6 2 15.06 14.21 5.34 o -6 7 2 43.28 50.43 7.42 o -5 7 2 40.51 49.81 9.51 o -4 7 2 6.92 8.75 3.77 o -3 7 2 87.28 89.14 6.43 o -2 7 2 176.52 178.44 10.06 o -1 7 2 22.16 28.67 4.38 o 0 7 2 170.77 172.46 9.69 o 1 7 2 289.87 270.35 10.24 o 2 7 2 34.30 35.42 3.91 o 3 7 2 46.44 40.10 5.18 o 4 7 2 101.37 96.65 7.14 o 5 7 2 27.08 32.24 4.84 o 6 7 2 0.32 8.14 4.39 o -5 8 2 21.25 15.11 5.43 o -4 8 2 56.18 50.51 6.37 o -3 8 2 24.85 29.26 5.10 o -2 8 2 19.41 27.37 4.80 o -1 8 2 117.40 114.47 8.64 o 0 8 2 83.92 83.93 9.25 o 1 8 2 0.12 6.15 5.41 o 2 8 2 60.87 71.86 7.22 o 3 8 2 59.80 60.53 8.44 o 4 8 2 0.84 1.95 4.43 o -2 9 2 30.41 39.35 6.26 o -1 9 2 0.39 15.83 4.89 o 0 9 2 22.21 23.22 7.84 o 1 9 2 47.51 43.79 6.74 o 2 9 2 18.03 15.35 6.09 o -9 0 3 11.00 15.57 6.70 o -8 0 3 5.88 8.08 5.15 o -7 0 3 77.39 71.36 8.88 o -6 0 3 166.60 174.45 12.34 o -5 0 3 151.03 153.81 10.35 o -4 0 3 1140.15 1200.65 45.09 o -3 0 3 735.94 748.49 26.12 o -2 0 3 1190.28 1188.44 21.72 o -1 0 3 931.04 1058.53 31.04 o 0 0 3 406.35 445.48 14.78 o 1 0 3 1275.08 1164.12 19.10 o 2 0 3 8.41 8.98 0.89 o 3 0 3 743.91 739.74 19.55 o 4 0 3 710.86 709.80 17.47 o 5 0 3 15.74 15.85 1.70 o 6 0 3 307.81 302.35 16.93 o 7 0 3 131.67 131.77 10.40 o 8 0 3 3.56 2.76 3.41 o -9 1 3 6.33 -1.18 3.81 o -8 1 3 48.73 46.77 6.48 o -7 1 3 89.03 101.93 8.69 o -6 1 3 4.05 7.45 2.73 o -5 1 3 296.05 282.03 11.82 o -4 1 3 532.84 535.79 21.03 o -3 1 3 57.42 68.89 3.17 o -2 1 3 849.91 833.68 12.64 o -1 1 3 1540.92 1500.60 27.85 o 0 1 3 2.89 3.72 1.04 o 1 1 3 780.23 829.33 14.27 o 2 1 3 1870.51 1796.01 30.57 o 3 1 3 482.32 522.38 10.37 o 4 1 3 152.01 161.05 4.60 o 5 1 3 348.64 330.77 8.88 o 6 1 3 131.75 131.52 5.56 o 7 1 3 56.40 60.85 5.44 o 8 1 3 28.30 30.77 4.35 o -8 2 3 0.60 0.98 7.34 o -7 2 3 53.40 50.55 5.38 o -6 2 3 89.41 94.99 6.24 o -5 2 3 48.71 42.54 3.06 o -4 2 3 214.18 218.29 6.98 o -3 2 3 1046.53 1109.96 17.00 o -2 2 3 965.10 950.56 14.42 o -1 2 3 157.30 176.73 3.45 o 0 2 3 1425.63 1437.91 21.97 o 1 2 3 1279.99 1308.35 17.59 o 2 2 3 214.68 227.58 5.18 o 3 2 3 609.79 627.79 13.36 o 4 2 3 567.29 597.89 14.59 o 5 2 3 12.12 19.75 2.65 o 6 2 3 95.70 95.24 4.80 o 7 2 3 105.82 98.78 5.51 o 8 2 3 8.69 11.36 6.78 o -8 3 3 16.47 19.92 4.71 o -7 3 3 54.98 58.26 5.82 o -6 3 3 22.28 23.05 3.88 o -5 3 3 66.45 64.57 3.44 o -4 3 3 354.83 325.93 9.87 o -3 3 3 15.77 15.66 1.23 o -2 3 3 710.69 706.16 12.54 o -1 3 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