#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012948.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_2012948_Fobs loop_ _publ_author_name 'Haberecht, Monika' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; The low-temperature phase of diisopropylammonium bromide ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o555 _journal_page_last o557 _journal_volume 58 _journal_year 2002 _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 90.762 _cell_angle_gamma 90.000 _cell_length_a 8.2712 _cell_length_b 7.9726 _cell_length_c 13.3900 _exptl_crystal_F_000 376.00 _reflns_d_resolution_high 0.8404 _[local]_cod_data_source_file sk1562Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa148 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.44 _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 10787.46 10868.91 897.42 o 4 0 0 14193.13 17196.58 70.57 o 6 0 0 2408.07 2426.68 35.63 o 8 0 0 958.24 920.37 29.92 o 2 1 0 861.39 1222.34 18.86 o 3 1 0 465.17 459.52 21.36 o 5 1 0 0.99 -8.90 11.85 o 6 1 0 866.16 1086.09 35.23 o 7 1 0 4.35 19.90 9.94 o 8 1 0 161.97 176.16 9.45 o 9 1 0 11.53 11.82 8.03 o 1 2 0 10.83 14.13 16.97 o 2 2 0 13666.23 14246.82 203.21 o 3 2 0 92.01 118.30 14.18 o 4 2 0 10347.84 11151.54 129.55 o 5 2 0 29.16 16.25 10.85 o 6 2 0 1854.26 1746.26 52.99 o 7 2 0 365.86 383.92 21.09 o 8 2 0 1093.98 1068.91 12.24 o 9 2 0 1.34 2.50 8.48 o 1 3 0 15.06 25.41 13.89 o 2 3 0 0.46 74.82 13.69 o 3 3 0 236.72 224.82 14.44 o 4 3 0 667.17 834.35 38.28 o 5 3 0 188.39 220.99 11.95 o 6 3 0 364.37 421.24 10.97 o 7 3 0 16.11 12.06 9.51 o 8 3 0 87.51 113.96 9.78 o 9 3 0 12.84 8.63 9.10 o 0 4 0 6978.74 6102.81 301.36 o 1 4 0 47.18 43.35 13.07 o 2 4 0 7867.53 7824.65 162.90 o 3 4 0 613.62 580.27 14.17 o 4 4 0 4708.64 4395.13 158.28 o 5 4 0 127.86 119.60 10.91 o 6 4 0 1936.38 1955.59 49.78 o 7 4 0 122.91 115.97 10.53 o 8 4 0 866.12 835.65 28.47 o 1 5 0 51.04 87.22 11.92 o 2 5 0 247.42 328.05 12.85 o 3 5 0 0.05 35.12 13.05 o 4 5 0 430.51 511.55 18.01 o 5 5 0 158.21 174.79 11.29 o 6 5 0 149.10 188.00 11.68 o 7 5 0 4.39 24.69 11.19 o 8 5 0 139.28 144.83 11.81 o 0 6 0 3632.63 3494.76 29.71 o 1 6 0 571.45 529.09 13.20 o 2 6 0 3039.55 3074.98 48.85 o 3 6 0 281.76 306.40 11.79 o 4 6 0 1798.58 1717.33 36.19 o 5 6 0 199.23 217.76 11.11 o 6 6 0 1511.80 1486.37 49.36 o 7 6 0 67.19 54.29 10.20 o 1 7 0 19.59 36.29 11.33 o 2 7 0 145.43 211.61 12.02 o 3 7 0 0.90 16.17 12.10 o 4 7 0 133.38 158.36 11.46 o 5 7 0 0.08 32.99 11.03 o 6 7 0 140.53 165.87 12.71 o 0 8 0 1066.70 1088.10 19.88 o 1 8 0 594.57 602.42 12.16 o 2 8 0 1320.15 1382.97 28.11 o 3 8 0 294.96 282.96 11.78 o 4 8 0 685.89 694.78 18.43 o 5 8 0 74.77 80.38 13.71 o 1 9 0 23.32 33.00 13.07 o 2 9 0 3.88 17.98 10.93 o 3 9 0 1.99 6.99 15.59 o -9 0 1 386.78 416.00 14.24 o -7 0 1 360.89 353.54 15.45 o -5 0 1 1646.19 1653.27 76.59 o -3 0 1 9200.85 10968.41 453.34 o 3 0 1 8126.49 10329.29 234.73 o 5 0 1 691.30 588.45 22.61 o 7 0 1 295.05 290.03 15.51 o 9 0 1 128.45 144.36 12.15 o -9 1 1 144.44 180.66 9.22 o -8 1 1 55.19 41.89 13.42 o -7 1 1 589.17 646.75 29.16 o -6 1 1 19.25 18.86 10.94 o -5 1 1 1745.83 1817.89 67.68 o -4 1 1 64.86 107.13 13.52 o -3 1 1 2263.65 1851.67 41.94 o -2 1 1 131.20 115.01 14.99 o -1 1 1 4407.13 3457.32 154.15 o 2 1 1 35.19 43.43 16.08 o 3 1 1 2861.82 2479.45 73.92 o 4 1 1 376.98 382.95 18.50 o 5 1 1 2750.97 2720.13 29.46 o 6 1 1 40.68 56.10 10.19 o 7 1 1 2152.41 2274.30 37.61 o 8 1 1 4.15 0.40 9.22 o 9 1 1 604.49 654.23 25.92 o -9 2 1 308.07 305.57 9.59 o -8 2 1 22.66 24.09 10.15 o -7 2 1 475.44 516.85 15.46 o -6 2 1 62.43 51.23 10.14 o -5 2 1 2345.32 2419.98 53.70 o -4 2 1 9.04 39.07 12.34 o -3 2 1 2980.55 2660.75 89.79 o -2 2 1 0.94 13.74 14.87 o -1 2 1 7697.65 7983.78 147.12 o 0 2 1 435.77 343.74 17.50 o 1 2 1 10115.35 11238.51 105.49 o 2 2 1 225.02 201.80 14.64 o 3 2 1 2307.89 2283.24 42.54 o 4 2 1 338.23 310.53 11.80 o 5 2 1 1441.14 1522.43 55.94 o 6 2 1 132.83 126.38 10.31 o 7 2 1 467.82 535.54 20.04 o 8 2 1 0.10 11.06 8.94 o 9 2 1 55.41 57.82 8.10 o -9 3 1 124.54 123.84 9.00 o -8 3 1 40.07 40.07 11.66 o -7 3 1 256.01 283.60 16.40 o -6 3 1 9.31 23.13 10.45 o -5 3 1 817.12 740.06 15.69 o -4 3 1 85.48 127.19 11.85 o -3 3 1 2468.85 2318.91 46.07 o -2 3 1 14.36 66.44 16.34 o -1 3 1 472.05 431.27 29.90 o 0 3 1 1194.34 1154.78 22.41 o 1 3 1 6156.52 5605.99 159.69 o 2 3 1 621.23 572.52 13.59 o 3 3 1 4064.97 3856.96 139.27 o 4 3 1 774.94 790.96 23.55 o 5 3 1 1702.37 1629.22 57.37 o 6 3 1 24.64 31.99 10.46 o 7 3 1 1841.95 1966.10 38.13 o 8 3 1 61.58 69.45 14.38 o 9 3 1 368.16 376.41 9.13 o -8 4 1 5.64 14.61 9.54 o -7 4 1 420.06 455.75 14.07 o -6 4 1 556.91 577.10 25.08 o -5 4 1 1651.73 1684.29 28.08 o -4 4 1 25.49 56.29 18.17 o -3 4 1 1473.53 1199.64 29.57 o -2 4 1 268.86 340.98 22.11 o -1 4 1 2057.18 1921.51 35.22 o 0 4 1 2.27 38.21 17.70 o 1 4 1 4481.36 4517.59 126.95 o 2 4 1 547.03 585.61 39.47 o 3 4 1 1148.35 1110.46 23.81 o 4 4 1 53.40 61.06 11.71 o 5 4 1 1660.08 1787.48 27.07 o 6 4 1 296.67 302.51 11.16 o 7 4 1 289.45 282.14 12.14 o 8 4 1 25.96 20.78 9.21 o -8 5 1 2.87 20.56 10.77 o -7 5 1 248.83 250.11 11.41 o -6 5 1 76.40 88.18 10.89 o -5 5 1 99.96 137.86 15.87 o -4 5 1 209.13 267.70 14.25 o -3 5 1 1042.26 954.80 21.87 o -2 5 1 24.09 52.82 13.68 o -1 5 1 1138.36 974.19 21.48 o 0 5 1 981.81 1062.07 20.70 o 1 5 1 2930.71 2733.52 20.16 o 2 5 1 179.91 208.96 18.81 o 3 5 1 2228.62 2097.66 27.99 o 4 5 1 867.15 886.77 19.74 o 5 5 1 1594.53 1605.32 45.07 o 6 5 1 12.15 34.06 11.74 o 7 5 1 716.22 683.08 21.42 o 8 5 1 217.81 179.80 14.64 o -7 6 1 337.77 370.34 18.63 o -6 6 1 213.93 259.44 22.23 o -5 6 1 480.07 490.42 13.46 o -4 6 1 7.26 79.22 15.16 o -3 6 1 1094.60 1078.77 14.23 o -2 6 1 782.48 800.88 33.29 o -1 6 1 623.62 554.18 12.22 o 0 6 1 20.47 94.79 25.23 o 1 6 1 1007.11 946.60 17.64 o 2 6 1 439.14 477.63 15.51 o 3 6 1 1122.19 1135.15 13.02 o 4 6 1 110.14 129.04 12.10 o 5 6 1 766.10 736.13 12.64 o 6 6 1 30.83 55.66 10.89 o 7 6 1 133.72 105.11 9.78 o -6 7 1 139.39 135.60 11.60 o -5 7 1 96.56 148.93 12.09 o -4 7 1 127.84 118.92 13.64 o -3 7 1 252.56 276.64 16.91 o -2 7 1 248.14 260.10 12.55 o -1 7 1 732.22 736.79 12.61 o 0 7 1 437.08 510.09 14.51 o 1 7 1 1054.82 1077.54 15.41 o 2 7 1 17.10 63.54 11.37 o 3 7 1 936.09 897.45 14.07 o 4 7 1 486.48 500.82 25.39 o 5 7 1 870.93 885.91 18.63 o 6 7 1 102.87 94.20 10.65 o -5 8 1 145.45 136.21 12.22 o -4 8 1 107.11 123.63 15.75 o -3 8 1 356.87 393.75 14.68 o -2 8 1 416.97 457.03 30.26 o -1 8 1 415.39 485.71 22.73 o 0 8 1 193.06 220.89 11.27 o 1 8 1 461.19 484.38 12.21 o 2 8 1 212.85 233.16 11.15 o 3 8 1 366.82 359.06 11.16 o 4 8 1 76.01 75.87 10.89 o 5 8 1 174.77 136.24 11.51 o -2 9 1 124.01 126.95 11.71 o -1 9 1 170.12 212.86 14.40 o 0 9 1 85.78 115.09 11.46 o 1 9 1 318.45 340.02 13.51 o 2 9 1 117.59 121.23 11.18 o -8 0 2 0.82 38.72 14.87 o -6 0 2 198.74 250.46 16.03 o -2 0 2 4049.90 5312.65 136.47 o 2 0 2 2045.58 2610.67 80.26 o 4 0 2 4513.41 5759.89 129.34 o 6 0 2 161.09 149.35 14.68 o 8 0 2 492.38 544.47 13.97 o -9 1 2 6.45 8.79 9.35 o -8 1 2 1576.06 1519.20 13.54 o -7 1 2 78.85 71.14 10.77 o -6 1 2 5486.21 5868.53 102.96 o -5 1 2 70.99 51.59 11.22 o -4 1 2 6106.27 5393.99 101.74 o -3 1 2 14.01 26.75 13.24 o -2 1 2 18636.23 18648.86 601.16 o -1 1 2 11.80 47.59 17.43 o 1 1 2 846.89 738.01 15.48 o 2 1 2 16880.58 18967.37 130.73 o 3 1 2 133.58 112.72 14.11 o 4 1 2 1696.98 1226.96 79.35 o 5 1 2 0.54 12.57 10.34 o 6 1 2 3546.04 4033.83 79.99 o 7 1 2 14.97 35.60 10.62 o 8 1 2 1099.83 1157.46 42.04 o 9 1 2 25.94 25.68 8.54 o -9 2 2 20.31 22.44 8.79 o -8 2 2 15.53 46.43 9.72 o -7 2 2 86.72 78.44 9.81 o -6 2 2 224.98 269.83 10.91 o -5 2 2 14.41 11.89 11.31 o -4 2 2 25.26 74.86 11.66 o -3 2 2 616.96 539.30 14.05 o -2 2 2 554.89 696.18 18.98 o -1 2 2 0.56 11.49 20.04 o 0 2 2 2688.07 3289.87 72.26 o 1 2 2 9.84 21.81 17.23 o 2 2 2 1441.86 1568.39 20.32 o 3 2 2 222.16 237.83 12.26 o 4 2 2 1029.36 1127.04 25.20 o 5 2 2 56.18 46.57 10.84 o 6 2 2 439.68 469.08 27.55 o 7 2 2 9.58 12.83 10.31 o 8 2 2 346.40 350.36 15.76 o 9 2 2 2.12 12.45 8.02 o -9 3 2 27.38 22.51 8.97 o -8 3 2 1143.93 1129.28 11.83 o -7 3 2 2.30 1.90 9.73 o -6 3 2 3215.71 3325.61 36.95 o -5 3 2 79.94 98.00 11.30 o -4 3 2 3356.47 3117.15 45.90 o -3 3 2 2.58 17.81 13.90 o -2 3 2 10119.44 10244.64 47.45 o -1 3 2 1235.43 1177.99 54.63 o 0 3 2 8900.17 8204.31 154.06 o 1 3 2 955.27 952.49 15.86 o 2 3 2 5320.40 4908.50 67.85 o 3 3 2 135.57 110.11 15.52 o 4 3 2 3417.04 3261.84 61.87 o 5 3 2 237.43 215.50 11.83 o 6 3 2 2108.85 2167.10 63.03 o 7 3 2 15.04 10.45 9.52 o 8 3 2 452.08 461.39 9.40 o 9 3 2 24.78 20.60 9.10 o -8 4 2 7.33 23.19 9.66 o -7 4 2 29.06 32.02 9.72 o -6 4 2 10.04 29.13 10.98 o -5 4 2 91.11 105.84 11.39 o -4 4 2 308.64 353.29 14.56 o -3 4 2 3.45 3.31 13.39 o -2 4 2 321.00 396.83 18.35 o -1 4 2 290.47 295.54 24.56 o 0 4 2 1278.12 1486.43 15.00 o 1 4 2 16.11 47.06 21.53 o 2 4 2 528.00 517.15 12.35 o 3 4 2 17.86 1.44 12.16 o 4 4 2 142.27 124.47 10.82 o 5 4 2 107.29 104.89 14.36 o 6 4 2 315.63 307.83 10.17 o 7 4 2 54.40 40.39 9.01 o 8 4 2 126.40 125.49 9.06 o -8 5 2 486.22 398.12 10.61 o -7 5 2 107.50 125.26 11.82 o -6 5 2 1170.39 1128.66 28.01 o -5 5 2 78.88 98.46 12.98 o -4 5 2 2548.36 2578.24 26.81 o -3 5 2 338.75 350.73 16.37 o -2 5 2 3195.11 3068.08 23.19 o -1 5 2 669.25 661.80 13.07 o 0 5 2 4918.84 4867.64 48.53 o 1 5 2 601.82 646.24 13.17 o 2 5 2 3700.82 3455.18 47.99 o 3 5 2 237.77 265.35 15.05 o 4 5 2 2066.19 2055.56 34.54 o 5 5 2 267.84 247.01 11.70 o 6 5 2 621.05 572.71 17.14 o 7 5 2 47.77 62.68 10.64 o 8 5 2 352.04 323.14 11.17 o -7 6 2 0.67 12.98 13.51 o -6 6 2 0.52 26.19 14.79 o -5 6 2 0.47 6.67 12.61 o -4 6 2 179.63 196.57 23.33 o -3 6 2 0.13 63.15 19.41 o -2 6 2 519.70 589.00 19.33 o -1 6 2 49.13 69.14 11.84 o 0 6 2 200.94 206.38 12.22 o 1 6 2 10.88 31.49 12.86 o 2 6 2 136.95 140.16 11.92 o 3 6 2 62.57 64.56 11.32 o 4 6 2 117.33 118.37 11.09 o 5 6 2 5.41 11.18 10.08 o 6 6 2 43.56 47.55 8.97 o 7 6 2 8.73 10.36 9.18 o -6 7 2 363.37 343.13 34.68 o -5 7 2 301.14 285.77 11.43 o -4 7 2 1194.71 1135.64 19.24 o -3 7 2 369.65 396.67 14.58 o -2 7 2 1247.22 1201.29 29.74 o -1 7 2 132.71 191.41 12.50 o 0 7 2 1862.34 1960.57 32.82 o 1 7 2 309.42 333.71 11.52 o 2 7 2 1437.78 1424.98 14.15 o 3 7 2 241.60 248.39 11.88 o 4 7 2 876.71 906.22 13.08 o 5 7 2 130.69 143.86 10.49 o 6 7 2 246.09 231.93 9.88 o -5 8 2 4.22 3.32 15.55 o -4 8 2 16.33 38.26 13.26 o -3 8 2 0.40 20.61 25.63 o -2 8 2 82.06 90.90 14.00 o -1 8 2 5.73 18.02 11.40 o 0 8 2 111.97 119.67 11.74 o 1 8 2 5.12 26.93 11.42 o 2 8 2 61.12 81.04 12.25 o 3 8 2 29.54 27.69 10.96 o 4 8 2 39.09 31.95 10.78 o 5 8 2 21.77 36.52 13.67 o -2 9 2 368.18 371.02 20.54 o -1 9 2 186.77 195.72 12.61 o 0 9 2 569.07 629.03 12.82 o 1 9 2 93.94 123.44 12.51 o 2 9 2 223.35 231.50 10.79 o -9 0 3 123.59 124.26 14.34 o -7 0 3 605.73 670.05 18.02 o -5 0 3 1910.30 2151.40 20.11 o -3 0 3 3258.85 2877.20 118.15 o -1 0 3 6222.09 7567.21 125.84 o 1 0 3 28370.46 29790.68 1864.90 o 3 0 3 8293.03 8515.90 312.45 o 5 0 3 5988.43 6585.42 193.31 o 7 0 3 1583.52 1642.01 43.35 o 9 0 3 501.42 460.76 30.47 o -9 1 3 478.30 451.34 10.46 o -8 1 3 20.40 14.03 9.21 o -7 1 3 2275.50 2398.29 43.19 o -6 1 3 1.38 11.74 10.91 o -5 1 3 3009.01 3035.68 63.61 o -4 1 3 7.82 1.07 12.23 o -3 1 3 3908.78 3732.85 101.42 o -2 1 3 369.65 338.83 14.45 o -1 1 3 5471.44 6227.55 87.27 o 0 1 3 495.21 450.36 22.58 o 1 1 3 2242.71 2402.16 62.34 o 2 1 3 34.34 41.87 12.71 o 3 1 3 1007.78 1095.49 25.79 o 4 1 3 9.59 1.08 11.09 o 5 1 3 961.19 1111.27 44.68 o 6 1 3 2.15 3.96 13.57 o 7 1 3 171.66 255.37 16.41 o 8 1 3 7.07 0.33 8.22 o 9 1 3 56.84 77.40 15.06 o -9 2 3 162.24 169.62 9.29 o -8 2 3 9.90 24.11 9.80 o -7 2 3 581.32 609.15 10.05 o -6 2 3 431.54 372.96 13.77 o -5 2 3 1500.17 1543.96 19.76 o -4 2 3 158.28 130.08 10.95 o -3 2 3 4809.80 4828.12 172.97 o -2 2 3 1101.28 1049.88 28.33 o -1 2 3 9270.91 9405.25 145.28 o 0 2 3 259.32 281.16 14.92 o 1 2 3 8188.89 8063.24 116.64 o 2 2 3 72.22 121.28 13.62 o 3 2 3 7919.72 8309.76 31.83 o 4 2 3 26.89 16.53 11.41 o 5 2 3 4535.36 4655.57 100.40 o 6 2 3 55.99 86.88 10.96 o 7 2 3 915.40 934.08 23.83 o 8 2 3 56.87 51.32 9.36 o 9 2 3 654.28 638.25 19.47 o -9 3 3 260.09 229.72 9.10 o -8 3 3 33.73 33.61 10.75 o -7 3 3 1113.54 1113.59 22.29 o -6 3 3 64.11 52.62 11.06 o -5 3 3 1733.75 1656.54 13.17 o -4 3 3 239.15 242.78 12.52 o -3 3 3 4285.19 4522.55 343.98 o -2 3 3 73.08 48.12 22.74 o -1 3 3 2379.24 2430.75 49.30 o 0 3 3 589.85 604.27 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106.88 11.68 o 2 4 14 655.19 538.29 14.50 o -3 0 15 371.39 429.92 20.00 o -1 0 15 410.54 430.60 60.03 o 1 0 15 645.07 664.77 58.97 o 3 0 15 261.63 224.37 15.56 o -3 1 15 83.87 95.05 9.16 o -2 1 15 20.00 13.28 8.85 o -1 1 15 22.77 25.63 7.39 o 0 1 15 2.61 10.58 8.15 o 1 1 15 283.91 281.51 10.76 o 2 1 15 4.53 1.57 7.16 o -2 2 15 5.15 8.18 7.55 o -1 2 15 448.04 475.77 8.74 o 0 2 15 24.92 20.62 11.29 o 1 2 15 479.51 481.61 13.69 o 2 2 15 56.51 46.27 8.16 o -1 3 15 141.11 127.57 17.08 o 0 3 15 0.70 -4.87 7.67 o 1 3 15 146.06 138.44 13.54 o