#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/05/2230557.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_2230557_Fobs loop_ _publ_author_name 'de Vries, Elise J. C.' 'Gamble, Caryn' 'Nowakowska, Monika' _publ_section_title ; Adamantane-1-ammonium acetate ; _journal_coeditor_code ZS2106 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1339 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 127.377 _cell_angle_gamma 90.000 _cell_length_a 25.7625 _cell_length_b 6.4852 _cell_length_c 17.3970 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file zs2106Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 10m_monika5_0f in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 268.12 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 9529.53 9041.77 167.05 o 4 0 0 69008.45 67661.59 775.40 o 6 0 0 13558.04 14083.54 192.09 o 8 0 0 42225.04 44519.52 595.95 o 10 0 0 2425.08 2614.07 75.04 o 12 0 0 10245.32 10726.00 175.13 o 14 0 0 104.49 93.29 20.60 o 16 0 0 1727.11 1770.90 107.69 o 18 0 0 540.56 410.03 68.09 o 20 0 0 1071.59 1311.83 104.69 o 22 0 0 576.24 565.55 84.36 o 24 0 0 0.50 -52.84 52.84 o 1 1 0 11607.52 10405.14 82.52 o 3 1 0 8045.32 7138.07 63.96 o 5 1 0 2634.46 2334.01 28.88 o 7 1 0 1491.91 1415.73 21.15 o 9 1 0 2072.78 2252.25 32.49 o 11 1 0 924.17 1013.89 26.12 o 13 1 0 317.54 432.86 17.37 o 15 1 0 122.32 127.18 16.91 o 17 1 0 41.97 7.93 20.29 o 19 1 0 283.91 214.84 42.36 o 21 1 0 141.40 70.96 39.74 o 23 1 0 114.59 85.50 43.12 o 25 1 0 64.42 117.85 47.30 o 0 2 0 813.83 653.08 20.48 o 2 2 0 0.08 -0.95 7.75 o 4 2 0 1777.53 1706.83 24.45 o 6 2 0 254.63 244.46 12.98 o 8 2 0 4724.84 4659.33 62.78 o 10 2 0 93.09 115.58 14.64 o 12 2 0 485.62 511.46 22.06 o 14 2 0 1165.51 1104.01 31.81 o 16 2 0 154.67 159.82 28.02 o 18 2 0 957.54 938.88 79.54 o 20 2 0 95.79 123.36 40.96 o 22 2 0 0.24 13.91 38.37 o 24 2 0 45.77 71.16 61.30 o 1 3 0 4205.69 3862.79 51.76 o 3 3 0 3438.36 3510.19 58.06 o 5 3 0 31.68 45.66 16.25 o 7 3 0 20.84 12.30 11.72 o 9 3 0 759.06 588.32 26.67 o 11 3 0 322.15 399.76 25.40 o 13 3 0 369.19 394.84 29.30 o 15 3 0 188.17 159.81 24.48 o 17 3 0 17.53 -2.71 25.42 o 19 3 0 912.71 846.88 64.25 o 21 3 0 2.92 13.29 37.03 o 23 3 0 0.44 66.59 57.40 o 0 4 0 7259.46 6663.03 105.76 o 2 4 0 196.54 182.28 18.96 o 4 4 0 865.13 864.22 32.70 o 6 4 0 697.76 653.76 31.03 o 8 4 0 516.81 498.88 27.96 o 10 4 0 173.99 164.51 22.20 o 12 4 0 176.05 194.94 25.46 o 14 4 0 47.57 70.32 20.35 o 16 4 0 77.70 66.15 34.77 o 18 4 0 20.05 36.36 30.20 o 20 4 0 53.29 9.70 41.38 o 1 5 0 1615.16 1527.01 45.98 o 3 5 0 1752.60 1675.10 46.15 o 5 5 0 95.54 91.55 23.83 o 7 5 0 391.27 329.83 32.28 o 9 5 0 220.22 217.77 27.59 o 11 5 0 109.34 83.09 25.42 o 13 5 0 315.70 352.71 35.44 o 15 5 0 71.44 92.23 25.32 o 17 5 0 44.26 43.82 30.93 o 19 5 0 71.07 58.28 48.88 o 0 6 0 76.03 75.09 35.07 o 2 6 0 19.56 27.94 24.88 o 4 6 0 36.84 26.04 23.02 o 6 6 0 183.73 125.03 31.91 o 8 6 0 787.71 808.13 49.93 o 10 6 0 176.27 157.30 34.09 o 12 6 0 739.90 809.53 80.13 o 14 6 0 56.52 104.29 41.82 o 16 6 0 14.94 14.91 40.90 o 1 7 0 453.48 480.27 43.70 o 3 7 0 506.10 560.06 45.70 o 5 7 0 30.30 39.81 28.16 o 7 7 0 57.85 42.01 27.85 o 9 7 0 51.95 96.19 35.86 o 11 7 0 232.81 262.73 42.20 o 0 8 0 1516.53 1679.10 107.62 o -25 1 1 1.42 -28.27 47.05 o -23 1 1 177.90 102.61 52.28 o -21 1 1 21.14 5.57 35.01 o -19 1 1 307.19 320.34 45.63 o -17 1 1 28.55 35.78 16.26 o -15 1 1 167.19 179.90 18.89 o -13 1 1 886.42 882.23 25.34 o -11 1 1 1797.49 1899.17 33.77 o -9 1 1 647.03 643.23 16.73 o -7 1 1 5827.14 5954.54 53.16 o -5 1 1 910.31 848.69 15.80 o -3 1 1 663.28 708.53 12.94 o -1 1 1 3170.11 2980.33 30.57 o 1 1 1 51.35 61.74 5.69 o 3 1 1 1037.32 1014.97 14.87 o 5 1 1 5413.78 5338.08 60.72 o 7 1 1 2318.82 2247.91 29.77 o 9 1 1 4295.82 4494.83 50.49 o 11 1 1 1502.35 1422.28 32.08 o 13 1 1 267.65 312.98 27.07 o 15 1 1 58.75 94.96 18.88 o 17 1 1 0.00 -16.75 33.74 o 19 1 1 18.83 -33.12 33.12 o 21 1 1 13.26 14.29 36.16 o 23 1 1 268.31 290.32 53.12 o -24 2 1 0.52 -35.64 35.64 o -22 2 1 63.29 -22.03 34.58 o -20 2 1 43.38 113.06 45.31 o -18 2 1 15.79 -25.62 25.62 o -16 2 1 17.90 9.46 17.75 o -14 2 1 0.09 -13.57 13.57 o -12 2 1 514.93 639.43 23.91 o -10 2 1 36.52 55.29 13.24 o -8 2 1 308.92 317.13 16.09 o -6 2 1 308.46 340.85 15.04 o -4 2 1 370.30 303.55 12.97 o -2 2 1 2327.92 2098.73 30.79 o 0 2 1 288.54 217.28 10.60 o 2 2 1 67.56 57.58 7.93 o 4 2 1 16.88 28.79 8.52 o 6 2 1 84.78 115.95 14.05 o 8 2 1 0.23 -4.35 10.70 o 10 2 1 21.82 28.24 13.86 o 12 2 1 187.21 179.03 16.34 o 14 2 1 102.53 80.87 14.89 o 16 2 1 125.97 201.70 31.10 o 18 2 1 827.42 775.32 61.20 o 20 2 1 10.94 2.05 35.99 o 22 2 1 23.69 44.16 49.51 o -23 3 1 5.30 1.57 35.69 o -21 3 1 108.12 152.96 42.41 o -19 3 1 55.00 53.41 28.61 o -17 3 1 17.30 77.97 22.41 o -15 3 1 209.52 212.54 26.72 o -13 3 1 77.72 107.47 22.12 o -11 3 1 1941.32 2029.10 50.88 o -9 3 1 351.38 323.45 21.05 o -7 3 1 20.74 3.18 9.33 o -5 3 1 56.61 36.85 10.34 o -3 3 1 9307.22 9575.27 108.17 o -1 3 1 521.51 587.39 17.88 o 1 3 1 2662.69 2681.57 38.34 o 3 3 1 620.20 655.01 26.04 o 5 3 1 421.25 385.40 22.48 o 7 3 1 29.14 31.37 14.17 o 9 3 1 163.39 142.83 19.00 o 11 3 1 128.26 158.82 23.06 o 13 3 1 7.57 27.41 20.14 o 15 3 1 78.04 115.29 19.31 o 17 3 1 76.07 -0.09 24.85 o 19 3 1 211.78 206.60 47.10 o 21 3 1 30.91 -30.75 37.31 o -22 4 1 4.77 21.58 58.55 o -20 4 1 23.82 -5.76 32.54 o -18 4 1 85.29 96.95 31.64 o -16 4 1 62.60 64.58 20.92 o -14 4 1 0.03 31.25 18.12 o -12 4 1 1.56 -3.77 18.62 o -10 4 1 55.93 47.36 19.48 o -8 4 1 384.94 323.26 25.90 o -6 4 1 739.73 738.44 33.62 o -4 4 1 1406.76 1354.24 38.76 o -2 4 1 3146.00 3009.39 53.10 o 0 4 1 684.37 715.19 24.00 o 2 4 1 12.71 19.78 12.72 o 4 4 1 166.85 133.30 19.32 o 6 4 1 241.47 338.88 28.54 o 8 4 1 621.46 649.10 30.91 o 10 4 1 0.39 -17.48 17.48 o 12 4 1 594.01 609.01 35.92 o 14 4 1 0.70 5.79 21.99 o 16 4 1 21.82 10.86 27.03 o 18 4 1 222.03 210.37 46.17 o 20 4 1 1.01 24.39 35.94 o -19 5 1 1.09 5.68 28.88 o -17 5 1 5.88 32.93 25.62 o -15 5 1 357.90 378.57 31.40 o -13 5 1 162.71 132.50 28.36 o -11 5 1 3201.35 3131.77 78.83 o -9 5 1 16.47 8.05 21.59 o -7 5 1 1239.64 1146.51 40.73 o -5 5 1 782.59 782.72 41.49 o -3 5 1 1634.30 1482.50 41.55 o -1 5 1 818.32 799.88 31.16 o 1 5 1 758.61 725.32 30.19 o 3 5 1 4.81 -15.33 17.67 o 5 5 1 1883.39 1829.30 75.75 o 7 5 1 5.61 -2.28 21.67 o 9 5 1 2167.78 2045.17 59.14 o 11 5 1 498.17 518.91 39.22 o 13 5 1 16.92 7.87 23.08 o 15 5 1 269.37 240.00 39.09 o 17 5 1 116.46 117.34 41.32 o -16 6 1 15.36 71.15 44.89 o -14 6 1 51.22 78.88 28.71 o -12 6 1 70.33 78.71 28.05 o -10 6 1 404.77 272.28 50.72 o -8 6 1 46.87 28.60 25.78 o -6 6 1 1.37 -5.48 25.08 o -4 6 1 40.32 44.32 23.66 o -2 6 1 889.06 878.21 40.81 o 0 6 1 185.51 181.82 29.73 o 2 6 1 5.31 11.17 22.71 o 4 6 1 84.14 134.12 35.23 o 6 6 1 555.80 424.04 44.04 o 8 6 1 0.19 6.30 26.97 o 10 6 1 79.65 69.25 28.24 o 12 6 1 0.45 32.29 28.11 o 14 6 1 18.02 53.08 41.46 o -13 7 1 49.93 85.32 47.22 o -11 7 1 77.46 173.57 37.11 o -9 7 1 93.82 123.77 36.88 o -7 7 1 29.51 40.41 27.99 o -5 7 1 11.34 54.32 26.05 o -3 7 1 662.58 651.47 47.59 o -1 7 1 172.81 238.26 35.78 o 1 7 1 248.34 237.66 35.07 o 3 7 1 142.24 207.72 34.62 o 5 7 1 6.69 -4.55 24.92 o 7 7 1 25.02 -23.77 26.62 o 9 7 1 7.19 58.32 33.72 o 11 7 1 2.18 13.47 31.65 o -26 0 2 87.95 75.09 64.28 o -24 0 2 0.87 49.36 55.24 o -22 0 2 185.87 117.90 174.70 o -20 0 2 0.40 58.12 50.05 o -18 0 2 2039.01 2312.13 92.41 o -16 0 2 4552.14 4799.86 104.12 o -14 0 2 1282.32 1243.78 38.60 o -12 0 2 22323.39 24693.45 296.49 o -10 0 2 12.66 7.04 12.69 o -8 0 2 4436.14 4889.60 76.53 o -6 0 2 673.85 621.68 20.86 o -4 0 2 31351.83 32186.14 339.28 o -2 0 2 33.32 43.93 4.96 o 0 0 2 2947.13 2561.37 28.71 o 2 0 2 674.22 621.50 19.88 o 4 0 2 20278.79 19257.30 245.95 o 6 0 2 43.65 50.03 19.35 o 8 0 2 2549.15 2635.67 101.88 o 10 0 2 624.42 677.34 76.34 o 12 0 2 17.42 24.54 41.11 o 14 0 2 330.22 353.13 66.36 o 16 0 2 927.61 880.00 88.12 o 18 0 2 6.82 -28.40 48.41 o 20 0 2 1160.98 1141.30 106.96 o 22 0 2 37.59 1.76 58.81 o -25 1 2 264.22 198.34 55.56 o -23 1 2 442.31 502.50 55.39 o -21 1 2 20.08 61.47 35.92 o -19 1 2 1506.52 1532.83 54.09 o -17 1 2 108.37 123.95 20.12 o -15 1 2 265.61 351.58 21.63 o -13 1 2 3475.78 3723.11 49.95 o -11 1 2 7162.40 7738.61 77.65 o -9 1 2 6912.38 7190.60 65.68 o -7 1 2 486.50 606.66 16.58 o -5 1 2 5511.37 5027.40 44.50 o -3 1 2 45948.39 43313.02 386.84 o -1 1 2 14120.44 12960.42 102.12 o 1 1 2 28243.18 26526.63 178.61 o 3 1 2 0.03 -1.57 6.30 o 5 1 2 295.43 366.81 10.55 o 7 1 2 26.77 30.87 8.79 o 9 1 2 2743.38 2633.05 40.53 o 11 1 2 52.57 52.99 17.24 o 13 1 2 123.48 122.98 29.05 o 15 1 2 204.25 217.62 43.21 o 17 1 2 329.90 317.50 48.35 o 19 1 2 43.43 31.12 36.27 o 21 1 2 172.26 187.63 47.52 o 23 1 2 444.57 504.51 65.14 o -26 2 2 25.70 34.35 40.87 o -24 2 2 44.48 -32.50 49.51 o -22 2 2 169.55 163.51 49.41 o -20 2 2 22.18 -14.73 24.38 o -18 2 2 8.28 -21.73 21.73 o -16 2 2 141.46 183.60 22.09 o -14 2 2 3417.85 3463.81 66.41 o -12 2 2 2250.20 2213.38 49.04 o -10 2 2 3415.52 3588.48 48.02 o -8 2 2 3511.31 3503.25 45.42 o -6 2 2 5526.82 5843.20 61.26 o -4 2 2 938.81 849.22 20.54 o -2 2 2 17487.05 16609.50 140.67 o 0 2 2 4994.81 4518.23 49.31 o 2 2 2 2.70 -4.80 7.30 o 4 2 2 877.32 779.62 22.11 o 6 2 2 2056.92 2059.96 34.13 o 8 2 2 3339.09 3176.19 45.23 o 10 2 2 509.91 487.96 19.83 o 12 2 2 36.20 37.07 14.63 o 14 2 2 222.85 173.51 25.57 o 16 2 2 1497.37 1254.17 71.33 o 18 2 2 317.31 267.28 47.85 o 20 2 2 26.51 27.61 39.80 o 22 2 2 48.04 35.10 43.86 o -25 3 2 219.27 193.81 66.11 o -23 3 2 17.79 23.24 35.89 o -21 3 2 0.31 -18.33 33.62 o -19 3 2 537.41 397.95 36.44 o -17 3 2 243.34 235.38 27.97 o -15 3 2 2069.80 1973.90 54.06 o -13 3 2 53.52 62.50 20.34 o -11 3 2 128.95 89.24 17.72 o -9 3 2 49.66 35.10 17.41 o -7 3 2 2516.27 2480.01 45.83 o -5 3 2 262.34 303.87 14.53 o -3 3 2 1223.63 1247.63 27.03 o -1 3 2 57.87 50.46 10.67 o 1 3 2 1247.29 1185.43 24.00 o 3 3 2 468.39 476.96 21.89 o 5 3 2 71.28 74.62 14.79 o 7 3 2 365.78 381.40 29.36 o 9 3 2 268.46 222.65 19.97 o 11 3 2 379.18 381.19 28.57 o 13 3 2 15.16 13.42 18.14 o 15 3 2 1999.79 1976.98 61.31 o 17 3 2 321.56 343.02 49.82 o 19 3 2 141.72 93.72 41.49 o 21 3 2 389.25 361.52 58.03 o -22 4 2 46.94 11.39 34.74 o -20 4 2 253.50 281.75 39.55 o -18 4 2 44.53 72.25 31.22 o -16 4 2 1.73 -5.87 18.56 o -14 4 2 0.71 -0.93 19.17 o -12 4 2 67.08 51.39 18.95 o -10 4 2 18.37 -12.53 17.00 o -8 4 2 0.00 -4.02 17.17 o -6 4 2 133.31 202.45 19.90 o -4 4 2 223.97 246.12 21.70 o -2 4 2 106.40 149.61 15.30 o 0 4 2 467.51 470.43 19.77 o 2 4 2 10.05 0.37 15.51 o 4 4 2 316.61 368.95 25.82 o 6 4 2 3.59 4.30 16.75 o 8 4 2 38.82 25.92 17.43 o 10 4 2 4.12 7.93 19.07 o 12 4 2 10.29 29.71 20.14 o 14 4 2 0.19 16.91 20.14 o 16 4 2 96.07 76.30 39.09 o 18 4 2 1.94 -33.00 34.36 o -21 5 2 0.57 19.56 35.83 o -19 5 2 8.62 -12.50 27.44 o -17 5 2 102.57 127.85 26.57 o -15 5 2 798.70 816.30 42.85 o -13 5 2 20.93 23.28 21.03 o -11 5 2 2741.18 2468.66 72.25 o -9 5 2 398.63 383.92 33.16 o -7 5 2 195.88 189.35 23.19 o -5 5 2 975.30 966.40 39.84 o -3 5 2 3359.00 3179.96 60.50 o -1 5 2 8.81 -12.11 14.60 o 1 5 2 944.93 980.51 43.96 o 3 5 2 98.17 90.24 19.70 o 5 5 2 1586.22 1440.55 61.38 o 7 5 2 6.38 5.25 21.09 o 9 5 2 2063.64 2045.31 65.12 o 11 5 2 0.00 -3.06 19.85 o 13 5 2 41.00 87.36 30.12 o 15 5 2 45.13 84.73 27.90 o 17 5 2 37.30 5.54 44.18 o -18 6 2 47.49 89.73 49.49 o -16 6 2 22.60 75.50 39.96 o -14 6 2 73.91 68.65 26.43 o -12 6 2 0.03 -5.11 21.68 o -10 6 2 90.05 70.21 27.36 o -8 6 2 55.87 36.84 28.15 o -6 6 2 810.55 747.14 40.76 o -4 6 2 399.16 372.52 27.36 o -2 6 2 1370.18 1318.71 59.13 o 0 6 2 798.16 742.36 39.85 o 2 6 2 104.54 115.33 30.79 o 4 6 2 302.08 352.72 42.92 o 6 6 2 208.20 129.72 33.58 o 8 6 2 96.10 146.18 31.37 o 10 6 2 182.43 139.04 34.98 o 12 6 2 349.63 418.80 46.95 o 14 6 2 27.40 97.38 35.01 o -13 7 2 191.96 234.46 41.69 o -11 7 2 28.47 52.93 32.63 o -9 7 2 62.03 83.42 30.76 o -7 7 2 170.28 167.16 42.62 o -5 7 2 195.34 274.75 34.37 o -3 7 2 136.37 210.72 31.71 o -1 7 2 243.42 196.95 44.89 o 1 7 2 0.17 -18.31 23.51 o 3 7 2 66.27 82.67 29.94 o 5 7 2 50.03 18.31 31.17 o 7 7 2 133.83 63.11 34.10 o 9 7 2 73.23 88.68 33.08 o -27 1 3 7.72 27.54 41.78 o -25 1 3 68.64 127.65 43.78 o -23 1 3 6.22 56.97 36.85 o -21 1 3 177.43 176.34 30.10 o -19 1 3 429.90 399.80 35.37 o -17 1 3 278.41 277.51 20.45 o -15 1 3 2346.18 2411.29 43.84 o -13 1 3 308.84 290.69 19.50 o -11 1 3 4604.01 5137.77 52.74 o -9 1 3 133.63 145.86 10.67 o -7 1 3 4663.77 4808.20 48.14 o -5 1 3 208.26 241.44 16.56 o -3 1 3 2897.97 2956.96 31.76 o -1 1 3 715.16 692.44 15.74 o 1 1 3 1270.33 1320.35 19.13 o 3 1 3 200.87 183.66 8.96 o 5 1 3 1656.77 1622.49 26.66 o 7 1 3 179.28 161.31 11.73 o 9 1 3 1013.30 957.34 27.51 o 11 1 3 538.36 523.36 27.80 o 13 1 3 121.97 138.50 40.80 o 15 1 3 463.31 422.81 49.78 o 17 1 3 8.23 3.63 34.90 o 19 1 3 66.95 66.16 41.15 o 21 1 3 1.69 -27.47 38.70 o -26 2 3 16.11 -31.58 40.59 o -24 2 3 23.20 -24.94 36.80 o -22 2 3 9.82 -21.70 30.41 o -20 2 3 194.11 194.88 31.23 o -18 2 3 4.13 1.34 28.87 o -16 2 3 73.03 60.59 22.39 o -14 2 3 354.09 383.03 25.32 o -12 2 3 1251.19 1429.47 33.69 o -10 2 3 758.09 908.79 24.14 o -8 2 3 60.08 71.19 10.59 o -6 2 3 76.41 58.40 10.09 o -4 2 3 4670.93 4792.80 55.16 o -2 2 3 0.32 1.28 8.23 o 0 2 3 65.79 75.03 7.63 o 2 2 3 17.37 18.20 8.77 o 4 2 3 821.73 770.92 18.11 o 6 2 3 63.29 71.70 10.78 o 8 2 3 312.73 327.38 16.85 o 10 2 3 222.51 234.38 17.05 o 12 2 3 96.04 85.69 20.38 o 14 2 3 555.61 519.22 37.67 o 16 2 3 67.02 15.86 35.58 o 18 2 3 36.15 -37.18 37.18 o 20 2 3 3.97 6.43 38.37 o -25 3 3 3.65 -33.64 33.64 o -23 3 3 196.45 259.97 47.77 o 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