#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:50 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180938 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/18/2201851.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_2201851_Fobs loop_ _publ_author_name 'Scheibitz, Matthias' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Dimethylethylammonium bromide ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o253 _journal_page_last o254 _journal_volume 59 _journal_year 2003 _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 100.030 _cell_angle_gamma 90.000 _cell_length_a 7.0797 _cell_length_b 7.3352 _cell_length_c 14.1594 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.7630 _cod_data_source_file cf6234Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa180 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 181.78 _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 11092.20 9889.59 382.94 o 3 0 0 4025.11 3787.29 48.61 o 4 0 0 1543.43 1568.71 35.31 o 5 0 0 3595.18 3592.82 41.61 o 6 0 0 99.43 101.35 26.48 o 7 0 0 540.69 561.20 28.43 o 8 0 0 149.43 155.84 28.28 o 9 0 0 4.45 14.39 27.77 o 1 1 0 1336.29 1545.31 70.54 o 2 1 0 5521.98 5276.20 96.51 o 3 1 0 1290.42 1251.19 23.96 o 4 1 0 3321.54 3102.59 67.77 o 5 1 0 9.83 10.73 19.80 o 6 1 0 1167.65 1144.56 28.88 o 7 1 0 298.98 298.09 19.16 o 8 1 0 166.64 194.97 18.20 o 9 1 0 154.93 154.84 23.04 o 0 2 0 33045.17 32416.10 357.55 o 1 2 0 561.60 589.21 49.84 o 2 2 0 5184.42 5384.80 85.48 o 3 2 0 2467.14 2466.09 43.32 o 4 2 0 732.13 705.67 19.45 o 5 2 0 1919.21 1984.05 46.21 o 6 2 0 51.05 32.54 18.72 o 7 2 0 324.60 341.89 23.27 o 8 2 0 77.44 81.06 20.84 o 1 3 0 443.56 410.41 45.09 o 2 3 0 825.01 910.16 31.42 o 3 3 0 337.55 347.37 27.26 o 4 3 0 658.22 682.71 29.10 o 5 3 0 0.09 -6.14 18.21 o 6 3 0 265.58 276.28 21.82 o 7 3 0 56.16 82.33 21.07 o 8 3 0 43.73 75.66 20.74 o 0 4 0 2373.59 2178.05 58.83 o 1 4 0 13.22 27.92 27.69 o 2 4 0 355.53 359.28 34.02 o 3 4 0 188.60 177.41 26.39 o 4 4 0 78.92 79.87 23.56 o 5 4 0 147.89 185.21 21.48 o 6 4 0 1.16 -4.82 20.96 o 7 4 0 39.38 36.71 22.24 o 8 4 0 2.12 -11.79 21.88 o 1 5 0 267.89 309.01 30.62 o 2 5 0 35.50 51.63 25.22 o 3 5 0 14.13 12.17 23.27 o 4 5 0 77.02 92.36 24.77 o 5 5 0 4.52 31.16 21.27 o 6 5 0 16.54 22.60 19.59 o 7 5 0 9.59 6.22 19.85 o 0 6 0 332.22 287.65 42.44 o 1 6 0 74.60 92.98 28.80 o 2 6 0 215.20 228.99 23.95 o 3 6 0 125.60 119.87 20.07 o 4 6 0 14.39 25.34 22.55 o 5 6 0 119.55 115.18 23.49 o 6 6 0 8.76 22.92 17.44 o 7 6 0 9.86 16.32 20.43 o 1 7 0 957.97 967.56 112.88 o 2 7 0 423.97 454.39 25.97 o 3 7 0 212.93 240.70 19.14 o 4 7 0 560.07 558.64 19.04 o 5 7 0 4.50 21.40 20.46 o 6 7 0 187.03 188.85 16.75 o 0 8 0 1128.51 1073.62 41.17 o 1 8 0 96.25 87.56 31.04 o 2 8 0 483.85 525.37 24.12 o 3 8 0 273.10 275.85 23.67 o 4 8 0 54.96 47.95 23.86 o 5 8 0 269.20 207.31 37.04 o 1 9 0 641.68 624.12 27.63 o 2 9 0 289.93 305.44 22.86 o 3 9 0 179.71 142.67 23.28 o -9 1 1 16.61 4.96 24.40 o -8 1 1 4.97 13.27 20.82 o -7 1 1 132.12 131.27 18.78 o -6 1 1 9.67 20.44 19.77 o -5 1 1 235.66 230.75 20.88 o -4 1 1 306.48 293.71 19.62 o -3 1 1 281.92 298.44 22.11 o -2 1 1 1322.07 1260.16 50.06 o -1 1 1 140.22 151.84 72.05 o 1 1 1 737.52 743.65 39.44 o 2 1 1 59.08 57.36 31.55 o 3 1 1 1122.55 1159.26 30.83 o 4 1 1 109.50 103.37 20.87 o 5 1 1 172.84 181.30 21.03 o 6 1 1 120.77 105.63 18.84 o 7 1 1 10.11 20.06 16.30 o 8 1 1 50.91 46.00 17.58 o -9 2 1 25.08 36.60 36.95 o -8 2 1 90.29 90.93 20.93 o -7 2 1 0.03 21.20 20.23 o -6 2 1 474.98 456.54 23.25 o -5 2 1 496.66 487.62 20.34 o -4 2 1 391.51 369.01 21.63 o -3 2 1 2023.76 2074.84 31.15 o -2 2 1 7.37 2.58 32.29 o -1 2 1 7291.87 7403.98 465.55 o 0 2 1 2875.82 3071.14 62.10 o 1 2 1 1936.80 1953.47 122.67 o 2 2 1 2290.71 2187.86 146.50 o 3 2 1 102.04 106.67 23.39 o 4 2 1 1295.19 1254.84 26.49 o 5 2 1 274.52 297.84 20.61 o 6 2 1 158.25 156.61 18.23 o 7 2 1 142.84 147.47 19.87 o 8 2 1 1.16 9.40 20.37 o -8 3 1 23.84 30.26 21.90 o -7 3 1 644.16 591.69 21.81 o -6 3 1 56.04 60.96 18.54 o -5 3 1 1148.04 1094.10 21.68 o -4 3 1 1594.17 1587.64 50.29 o -3 3 1 834.60 859.79 29.50 o -2 3 1 5451.60 5720.21 58.65 o -1 3 1 531.70 563.80 35.10 o 0 3 1 2699.63 2602.66 57.90 o 1 3 1 3440.08 3555.00 96.43 o 2 3 1 369.81 387.86 28.93 o 3 3 1 4439.35 4263.45 208.62 o 4 3 1 392.94 411.07 25.34 o 5 3 1 901.86 901.61 28.07 o 6 3 1 575.40 549.17 23.13 o 7 3 1 54.43 58.61 21.65 o 8 3 1 252.84 227.27 21.06 o -8 4 1 162.66 172.32 21.66 o -7 4 1 0.55 17.85 19.95 o -6 4 1 794.93 794.20 20.77 o -5 4 1 793.58 829.84 20.16 o -4 4 1 683.24 700.17 25.52 o -3 4 1 3265.52 3301.67 211.72 o -2 4 1 4.93 9.24 24.93 o -1 4 1 7652.44 6670.37 294.23 o 0 4 1 3012.12 3175.03 101.64 o 1 4 1 2425.95 2489.44 95.56 o 2 4 1 3732.72 3926.43 38.31 o 3 4 1 78.83 80.06 26.27 o 4 4 1 2086.02 2102.48 86.76 o 5 4 1 429.43 455.88 25.48 o 6 4 1 283.25 301.80 21.10 o 7 4 1 248.83 230.97 20.81 o 8 4 1 1.04 16.17 20.89 o -7 5 1 540.39 482.09 21.62 o -6 5 1 59.34 56.85 18.95 o -5 5 1 895.68 916.66 36.65 o -4 5 1 1312.94 1253.64 53.02 o -3 5 1 516.22 508.13 21.13 o -2 5 1 3897.91 3940.58 100.58 o -1 5 1 387.67 384.29 30.61 o 0 5 1 2134.80 2275.65 33.37 o 1 5 1 2460.17 2339.81 68.24 o 2 5 1 311.67 335.08 29.75 o 3 5 1 3279.78 3028.01 94.29 o 4 5 1 257.40 287.96 25.64 o 5 5 1 760.98 769.57 36.86 o 6 5 1 454.31 458.83 19.89 o 7 5 1 56.41 64.89 21.23 o -7 6 1 1.30 14.83 21.25 o -6 6 1 349.07 339.22 19.00 o -5 6 1 391.39 395.69 28.51 o -4 6 1 279.16 301.40 19.60 o -3 6 1 1406.95 1393.83 104.50 o -2 6 1 2.99 -7.92 28.17 o -1 6 1 3021.06 3112.77 39.02 o 0 6 1 1086.39 1059.34 95.15 o 1 6 1 962.13 1029.56 57.04 o 2 6 1 1533.62 1566.44 70.74 o 3 6 1 39.17 59.00 20.38 o 4 6 1 933.15 863.61 24.23 o 5 6 1 174.04 158.66 19.09 o 6 6 1 152.84 181.06 21.28 o -6 7 1 25.09 33.14 15.58 o -5 7 1 201.71 211.05 17.80 o -4 7 1 356.65 372.97 21.11 o -3 7 1 96.91 101.53 23.65 o -2 7 1 892.74 846.39 30.56 o -1 7 1 120.69 107.80 27.77 o 0 7 1 544.25 473.09 58.20 o 1 7 1 603.42 514.49 47.06 o 2 7 1 109.33 122.61 20.93 o 3 7 1 794.08 802.83 28.38 o 4 7 1 39.06 46.61 19.18 o 5 7 1 207.06 215.20 18.64 o 6 7 1 100.36 98.84 21.65 o -5 8 1 50.72 34.37 24.16 o -4 8 1 17.57 18.45 23.52 o -3 8 1 136.36 150.98 22.03 o -2 8 1 0.62 -15.95 26.60 o -1 8 1 277.80 254.41 26.44 o 0 8 1 67.04 80.21 26.18 o 1 8 1 72.83 65.71 23.26 o 2 8 1 129.32 134.21 23.55 o 3 8 1 6.10 1.20 22.56 o 4 8 1 91.49 83.62 16.39 o -3 9 1 0.05 11.69 21.94 o -2 9 1 11.44 9.27 21.08 o -1 9 1 9.18 46.63 25.30 o 0 9 1 13.71 16.85 25.09 o 1 9 1 13.29 10.15 23.71 o 2 9 1 11.53 -16.32 23.96 o -9 0 2 195.64 153.74 42.76 o -8 0 2 45.98 66.59 28.98 o -7 0 2 490.67 470.69 32.54 o -6 0 2 1946.03 1858.76 69.25 o -5 0 2 238.52 236.16 28.30 o -4 0 2 8197.87 7648.96 375.09 o -3 0 2 781.85 816.99 29.81 o -2 0 2 12575.08 11826.91 735.28 o 1 0 2 28363.95 20294.83 554.84 o 2 0 2 10.02 44.98 49.43 o 3 0 2 5673.59 5089.07 62.75 o 4 0 2 2441.64 2340.67 140.33 o 5 0 2 302.38 312.17 38.48 o 6 0 2 1157.20 1128.46 27.23 o 7 0 2 62.85 56.33 22.71 o 8 0 2 178.79 214.03 28.21 o -9 1 2 2.50 27.29 24.20 o -8 1 2 485.84 490.38 22.49 o -7 1 2 222.44 184.18 23.27 o -6 1 2 570.84 560.72 25.18 o -5 1 2 1435.13 1450.95 39.90 o -4 1 2 54.14 67.72 22.36 o -3 1 2 4714.72 4626.71 164.93 o -2 1 2 5698.90 5721.84 128.98 o -1 1 2 2417.44 2410.75 83.88 o 0 1 2 1431.15 1438.73 83.15 o 1 1 2 3.79 14.62 46.95 o 2 1 2 7430.18 6982.85 82.53 o 3 1 2 3131.21 3134.28 102.23 o 4 1 2 897.19 803.64 21.70 o 5 1 2 1676.88 1702.05 53.33 o 6 1 2 18.64 34.16 18.32 o 7 1 2 543.89 563.25 18.99 o 8 1 2 62.31 64.00 17.43 o -9 2 2 107.06 69.18 25.40 o -8 2 2 29.99 43.23 22.77 o -7 2 2 258.34 256.45 21.28 o -6 2 2 1094.42 1090.62 21.97 o -5 2 2 116.68 136.89 20.47 o -4 2 2 4252.78 4342.42 126.50 o -3 2 2 481.54 497.75 26.75 o -2 2 2 6110.76 6239.05 283.54 o -1 2 2 6866.81 7464.83 88.12 o 0 2 2 760.04 835.68 47.52 o 1 2 2 11951.84 11507.73 789.44 o 2 2 2 45.97 29.93 27.68 o 3 2 2 2970.81 3075.04 67.09 o 4 2 2 1308.78 1433.63 27.72 o 5 2 2 175.22 211.63 23.16 o 6 2 2 632.68 640.80 19.94 o 7 2 2 33.42 35.03 18.65 o 8 2 2 106.81 99.21 17.80 o -8 3 2 118.89 124.79 22.26 o -7 3 2 54.81 71.57 21.27 o -6 3 2 116.21 106.01 17.91 o -5 3 2 326.04 359.76 19.11 o -4 3 2 5.55 23.75 22.30 o -3 3 2 793.92 811.71 26.45 o -2 3 2 989.44 1079.04 38.30 o -1 3 2 505.03 500.98 42.11 o 0 3 2 457.36 470.52 38.63 o 1 3 2 2.66 2.13 30.93 o 2 3 2 1407.76 1357.02 82.21 o 3 3 2 488.88 534.61 24.34 o 4 3 2 234.84 252.47 28.32 o 5 3 2 390.41 407.55 23.46 o 6 3 2 13.32 26.55 20.84 o 7 3 2 131.54 107.80 22.07 o 8 3 2 9.72 2.96 21.58 o -8 4 2 5.87 6.67 23.23 o -7 4 2 10.25 29.31 18.57 o -6 4 2 120.11 129.55 18.32 o -5 4 2 1.24 27.51 17.61 o -4 4 2 386.90 417.20 21.86 o -3 4 2 47.08 40.21 27.08 o -2 4 2 471.54 513.12 27.31 o -1 4 2 423.10 388.53 45.41 o 0 4 2 34.83 61.57 27.76 o 1 4 2 886.97 928.21 41.94 o 2 4 2 0.15 17.92 27.66 o 3 4 2 246.04 262.19 26.08 o 4 4 2 77.09 80.87 24.72 o 5 4 2 26.90 56.85 24.81 o 6 4 2 38.26 75.05 24.67 o 7 4 2 1.46 16.48 21.06 o 8 4 2 12.48 4.30 23.43 o -7 5 2 2.48 6.36 18.95 o -6 5 2 13.98 14.17 17.38 o -5 5 2 43.92 42.03 22.38 o -4 5 2 0.69 1.27 19.52 o -3 5 2 185.42 210.25 23.61 o -2 5 2 7.97 -1.89 30.76 o -1 5 2 39.59 71.20 29.87 o 0 5 2 259.01 344.80 30.65 o 1 5 2 0.42 7.82 21.84 o 2 5 2 97.59 98.98 26.55 o 3 5 2 40.57 32.27 25.14 o 4 5 2 9.70 39.40 23.57 o 5 5 2 17.83 22.07 24.18 o 6 5 2 5.03 12.73 22.73 o 7 5 2 4.01 18.90 20.77 o -7 6 2 38.57 41.94 16.42 o -6 6 2 35.20 36.15 15.25 o -5 6 2 27.88 27.48 18.77 o -4 6 2 154.14 183.43 20.88 o -3 6 2 12.67 14.40 31.71 o -2 6 2 182.66 196.07 34.17 o -1 6 2 272.68 245.42 38.91 o 0 6 2 60.59 49.83 28.83 o 1 6 2 293.62 303.58 21.96 o 2 6 2 28.94 61.87 21.43 o 3 6 2 117.02 118.95 22.91 o 4 6 2 109.53 113.04 22.33 o 5 6 2 2.14 19.54 21.13 o 6 6 2 64.75 52.18 22.87 o -6 7 2 99.60 73.95 15.87 o -5 7 2 310.45 308.75 23.80 o -4 7 2 2.03 5.03 19.96 o -3 7 2 939.29 975.14 47.86 o -2 7 2 341.90 359.15 28.51 o -1 7 2 355.45 322.20 28.09 o 0 7 2 933.38 1049.13 30.77 o 1 7 2 0.00 11.82 24.46 o 2 7 2 892.72 922.07 41.64 o 3 7 2 338.78 348.94 20.49 o 4 7 2 146.32 158.23 24.22 o 5 7 2 225.76 203.26 23.42 o -5 8 2 31.35 40.47 24.97 o -4 8 2 419.35 410.47 22.86 o -3 8 2 38.36 39.35 22.12 o -2 8 2 453.71 440.20 27.93 o -1 8 2 579.68 508.63 34.92 o 0 8 2 103.10 105.52 27.46 o 1 8 2 789.90 835.23 25.86 o 2 8 2 30.10 35.12 24.37 o 3 8 2 293.93 291.30 20.25 o 4 8 2 200.92 188.15 21.21 o -3 9 2 606.18 534.24 21.60 o -2 9 2 274.16 242.85 25.44 o -1 9 2 257.08 242.69 25.32 o 0 9 2 622.55 558.72 25.35 o 1 9 2 0.11 -3.30 23.99 o 2 9 2 636.96 592.82 26.15 o -9 1 3 18.09 4.77 35.07 o -8 1 3 33.63 17.15 25.69 o -7 1 3 14.23 17.14 24.52 o -6 1 3 166.16 166.66 19.44 o -5 1 3 15.53 14.73 20.63 o -4 1 3 327.42 330.54 22.92 o -3 1 3 1079.96 1106.22 31.59 o -2 1 3 62.19 71.83 34.35 o -1 1 3 1164.84 1034.20 54.66 o 0 1 3 63.21 44.75 44.07 o 1 1 3 1261.88 1239.24 45.60 o 2 1 3 1124.47 1141.67 33.10 o 3 1 3 58.59 38.03 23.32 o 4 1 3 422.72 439.80 23.30 o 5 1 3 2.94 37.92 18.25 o 6 1 3 75.31 72.46 18.46 o 7 1 3 36.04 36.71 18.76 o 8 1 3 2.68 -4.62 17.74 o -9 2 3 27.86 39.95 22.68 o -8 2 3 58.27 62.03 21.60 o -7 2 3 320.73 326.11 23.32 o -6 2 3 0.11 10.22 18.98 o -5 2 3 1368.08 1358.76 33.71 o -4 2 3 468.89 490.52 22.23 o -3 2 3 1002.93 1017.34 32.20 o -2 2 3 1951.93 1921.51 61.03 o -1 2 3 27.07 34.99 35.15 o 0 2 3 4666.40 5110.25 171.24 o 1 2 3 989.48 973.79 38.60 o 2 2 3 649.12 657.79 27.78 o 3 2 3 1019.14 976.50 27.17 o 4 2 3 0.57 6.49 24.03 o 5 2 3 590.74 604.62 23.56 o 6 2 3 165.12 172.30 19.52 o 7 2 3 64.17 68.55 18.12 o 8 2 3 60.01 48.71 17.88 o -8 3 3 177.22 181.06 22.49 o -7 3 3 70.76 71.86 17.56 o -6 3 3 869.73 859.43 25.09 o -5 3 3 94.47 80.66 19.87 o -4 3 3 1647.43 1741.50 107.53 o -3 3 3 3804.08 3740.23 69.42 o -2 3 3 389.75 420.17 32.04 o -1 3 3 5287.69 5733.14 103.28 o 0 3 3 340.88 366.12 41.34 o 1 3 3 4448.67 4663.64 106.39 o 2 3 3 3746.83 3596.62 357.80 o 3 3 3 306.00 295.34 24.52 o 4 3 3 1991.62 1942.86 58.98 o 5 3 3 22.01 44.90 22.45 o 6 3 3 388.70 411.45 22.98 o 7 3 3 174.39 174.55 18.86 o 8 3 3 15.43 34.39 20.14 o -8 4 3 92.27 83.45 22.15 o -7 4 3 550.65 530.87 19.29 o -6 4 3 1.16 11.53 18.52 o -5 4 3 2099.07 2107.57 72.26 o -4 4 3 813.59 829.36 24.46 o -3 4 3 1509.91 1551.36 40.73 o -2 4 3 3480.77 3423.08 61.39 o -1 4 3 15.75 16.19 31.70 o 0 4 3 5822.12 5962.29 90.93 o 1 4 3 1485.11 1487.84 47.48 o 2 4 3 1179.85 1190.30 87.75 o 3 4 3 1853.18 1847.03 39.47 o 4 4 3 0.07 36.91 23.81 o 5 4 3 993.23 1050.36 28.18 o 6 4 3 254.77 249.40 23.27 o 7 4 3 117.28 131.85 18.85 o -7 5 3 48.62 74.08 19.55 o -6 5 3 732.64 729.49 20.28 o -5 5 3 93.65 103.29 19.54 o -4 5 3 1270.22 1303.99 30.44 o -3 5 3 2781.66 2953.25 42.79 o -2 5 3 299.77 293.73 39.81 o -1 5 3 3834.72 4002.61 44.89 o 0 5 3 250.13 276.52 23.99 o 1 5 3 3052.10 3106.09 124.89 o 2 5 3 2560.90 2604.28 75.96 o 3 5 3 274.36 317.12 32.18 o 4 5 3 1578.23 1596.45 60.45 o 5 5 3 11.91 9.52 23.15 o 6 5 3 334.03 316.62 24.09 o 7 5 3 139.59 151.87 20.96 o -7 6 3 263.78 247.41 18.35 o -6 6 3 2.72 13.02 16.95 o -5 6 3 925.75 899.63 21.16 o -4 6 3 371.12 389.21 21.96 o -3 6 3 613.78 632.42 27.16 o -2 6 3 1463.68 1444.86 31.71 o -1 6 3 4.36 8.79 27.63 o 0 6 3 2408.19 2476.40 44.18 o 1 6 3 563.35 606.18 23.10 o 2 6 3 525.04 544.86 27.42 o 3 6 3 771.75 707.01 30.64 o 4 6 3 0.89 8.56 29.51 o 5 6 3 470.53 486.48 25.19 o 6 6 3 105.09 118.51 24.08 o -6 7 3 188.35 183.96 20.54 o -5 7 3 36.23 33.59 20.50 o -4 7 3 286.91 288.71 21.81 o -3 7 3 722.35 733.60 25.35 o -2 7 3 75.22 52.60 26.90 o -1 7 3 874.17 755.52 47.61 o 0 7 3 65.86 74.43 25.93 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