#------------------------------------------------------------------------------ #$Date: 2010-10-08 09:13:40 +0300 (Fri, 08 Oct 2010) $ #$Revision: 1452 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2226270.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_2226270_Fobs loop_ _publ_author_name 'Xiao, Jing-Mei' _publ_section_title ; 1-(2-Bromoethyl)-1,4-diazoniabicyclo[2.2.2]octane bromide dihydrogen phosphate--phosphoric acid (1/1) ; _journal_coeditor_code RZ2443 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1339 _journal_volume 66 _journal_year 2010 _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 91.997 _cell_angle_gamma 90.000 _cell_length_a 12.9626 _cell_length_b 7.5959 _cell_length_c 17.7207 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file rz2443Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 415.64 _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 0 255.49 309.20 18.44 o 3 0 0 862.50 937.03 35.92 o 4 0 0 554.44 589.89 40.77 o 5 0 0 11251.13 11231.37 331.14 o 6 0 0 113.38 120.06 16.44 o 7 0 0 10331.38 11622.73 409.06 o 8 0 0 4386.22 4589.40 203.17 o 9 0 0 1022.90 971.38 58.14 o 10 0 0 1577.53 1557.43 91.01 o 11 0 0 652.79 895.02 71.33 o 12 0 0 1371.01 1389.65 97.38 o 13 0 0 3419.45 3969.75 497.07 o 14 0 0 1119.21 1158.85 130.34 o 15 0 0 31.66 22.25 55.39 o 16 0 0 1233.94 1356.98 196.28 o 1 1 0 330.28 412.77 10.24 o 2 1 0 2470.80 3032.63 79.59 o 3 1 0 837.20 967.09 24.19 o 4 1 0 3004.78 3635.29 70.28 o 5 1 0 11917.09 12774.85 288.12 o 6 1 0 13001.88 13128.17 333.63 o 7 1 0 46461.89 40166.93 1223.11 o 8 1 0 618.63 556.06 25.80 o 9 1 0 2853.00 2896.07 90.51 o 10 1 0 668.02 787.08 42.01 o 11 1 0 296.20 364.57 31.30 o 12 1 0 1356.42 1612.27 82.41 o 13 1 0 272.76 234.38 67.01 o 14 1 0 691.56 761.60 78.18 o 15 1 0 1595.26 1445.31 116.64 o 16 1 0 360.45 258.28 84.70 o 0 2 0 160222.52 47366.98 1535.92 o 1 2 0 16479.24 14732.76 252.52 o 2 2 0 4565.34 4680.79 81.28 o 3 2 0 4582.69 4189.73 113.30 o 4 2 0 522.39 765.64 22.91 o 5 2 0 1351.28 1402.62 57.94 o 6 2 0 16.87 18.16 11.03 o 7 2 0 2248.59 2272.36 136.54 o 8 2 0 5308.33 5013.66 219.28 o 9 2 0 835.32 817.71 55.29 o 10 2 0 2099.16 1943.63 139.23 o 11 2 0 0.70 42.39 28.37 o 12 2 0 717.55 624.24 71.22 o 13 2 0 1664.77 1474.25 88.52 o 14 2 0 888.35 911.31 88.94 o 15 2 0 69.40 119.87 44.98 o 16 2 0 220.22 216.89 52.39 o 1 3 0 6973.57 7024.48 196.77 o 2 3 0 926.46 679.92 22.73 o 3 3 0 3478.75 3519.06 62.24 o 4 3 0 4351.80 4917.97 78.68 o 5 3 0 830.80 1029.02 32.56 o 6 3 0 7670.65 8112.60 215.12 o 7 3 0 17162.08 16364.80 484.74 o 8 3 0 118.08 114.01 19.55 o 9 3 0 637.84 644.91 43.04 o 10 3 0 68.08 104.43 43.19 o 11 3 0 12.53 7.38 19.53 o 12 3 0 2896.00 3048.24 171.71 o 13 3 0 0.09 5.89 31.01 o 14 3 0 275.89 287.80 57.05 o 15 3 0 554.52 454.34 73.38 o 16 3 0 51.20 39.90 43.62 o 0 4 0 23320.43 21501.08 665.12 o 1 4 0 767.23 880.27 28.50 o 2 4 0 6.37 2.83 8.94 o 3 4 0 8282.18 8274.51 157.84 o 4 4 0 92.51 76.74 8.01 o 5 4 0 6628.20 6498.62 221.34 o 6 4 0 393.04 461.70 32.14 o 7 4 0 252.05 277.68 24.27 o 8 4 0 3076.06 3240.61 111.94 o 9 4 0 527.33 487.00 37.49 o 10 4 0 1039.34 1111.08 64.57 o 11 4 0 7.27 101.72 46.55 o 12 4 0 562.00 467.87 64.09 o 13 4 0 329.13 314.70 56.99 o 14 4 0 475.41 495.93 72.70 o 15 4 0 56.40 110.73 44.41 o 1 5 0 1171.99 1057.40 40.44 o 2 5 0 3857.10 3799.00 95.05 o 3 5 0 2171.61 1918.30 81.80 o 4 5 0 3095.54 3231.09 138.01 o 5 5 0 244.71 307.17 32.01 o 6 5 0 329.00 438.83 27.28 o 7 5 0 7128.54 7398.44 248.23 o 8 5 0 1064.53 1101.84 56.62 o 9 5 0 46.99 181.33 44.09 o 10 5 0 988.28 1033.42 86.15 o 11 5 0 189.92 258.58 50.72 o 12 5 0 2814.66 2756.07 182.03 o 13 5 0 66.49 143.97 47.11 o 14 5 0 0.23 20.95 47.61 o 0 6 0 7077.45 7410.51 299.91 o 1 6 0 179.09 232.53 25.79 o 2 6 0 2020.79 2052.17 66.64 o 3 6 0 2716.60 2945.14 94.62 o 4 6 0 288.28 286.90 29.43 o 5 6 0 8467.88 8115.28 371.97 o 6 6 0 373.58 443.12 41.87 o 7 6 0 1.30 22.98 19.89 o 8 6 0 1005.11 854.90 67.00 o 9 6 0 116.70 109.42 36.09 o 10 6 0 505.82 514.74 59.42 o 11 6 0 122.74 44.33 42.03 o 12 6 0 161.40 169.14 48.02 o 13 6 0 258.72 281.39 63.99 o 1 7 0 133.48 115.71 31.64 o 2 7 0 1500.19 1541.47 65.19 o 3 7 0 1398.46 1380.41 79.87 o 4 7 0 504.27 501.00 36.07 o 5 7 0 404.24 382.45 36.81 o 6 7 0 25.23 20.66 22.45 o 7 7 0 801.90 840.08 75.66 o 8 7 0 319.20 307.22 49.48 o 9 7 0 81.69 67.98 36.76 o 10 7 0 725.14 756.20 76.74 o 11 7 0 148.68 158.91 50.55 o 0 8 0 801.65 813.98 103.39 o 1 8 0 12.03 141.17 49.91 o 2 8 0 174.88 165.50 31.83 o 3 8 0 1437.67 1714.77 91.58 o 4 8 0 386.25 429.76 45.90 o 5 8 0 1790.37 1855.00 99.31 o 6 8 0 125.74 153.02 38.44 o 7 8 0 139.05 242.55 50.13 o 8 8 0 357.88 252.30 52.38 o 9 8 0 82.22 155.62 74.05 o 1 9 0 237.44 289.71 43.14 o 2 9 0 222.38 224.39 44.60 o 3 9 0 27.51 17.19 25.82 o 4 9 0 611.17 616.56 70.11 o 5 9 0 2.50 -24.22 38.35 o 6 9 0 2.61 -3.44 45.40 o -16 1 1 47.65 29.73 50.11 o -15 1 1 19.71 -4.10 31.40 o -14 1 1 39.51 40.18 53.09 o -13 1 1 95.67 189.75 66.68 o -12 1 1 314.64 316.87 31.95 o -11 1 1 369.86 351.21 49.82 o -10 1 1 307.95 337.97 25.44 o -9 1 1 744.72 722.46 34.07 o -8 1 1 122.87 139.02 16.80 o -7 1 1 252.11 314.09 19.43 o -6 1 1 7.82 30.50 10.25 o -5 1 1 2802.94 2638.68 50.83 o -4 1 1 218.07 180.82 10.21 o -3 1 1 342.18 491.99 14.59 o -2 1 1 128.32 109.11 7.44 o -1 1 1 17.31 31.71 1.78 o 1 1 1 153.89 96.11 2.97 o 2 1 1 930.96 1081.35 21.99 o 3 1 1 1378.35 1747.66 22.82 o 4 1 1 7730.21 7451.70 253.25 o 5 1 1 2007.70 1971.05 101.24 o 6 1 1 292.97 455.83 25.02 o 7 1 1 846.45 874.01 41.81 o 8 1 1 147.52 156.09 27.56 o 9 1 1 320.38 347.33 28.70 o 10 1 1 31.59 116.19 33.06 o 11 1 1 598.36 658.69 47.13 o 12 1 1 7.95 70.29 26.67 o 13 1 1 186.49 214.75 33.79 o 14 1 1 26.01 71.91 34.20 o 15 1 1 25.98 26.65 38.17 o 16 1 1 1.91 -18.75 55.38 o -16 2 1 122.44 78.02 45.22 o -15 2 1 87.72 16.71 39.94 o -14 2 1 24.15 58.43 56.35 o -13 2 1 2.79 40.30 36.64 o -12 2 1 15.45 125.27 69.07 o -11 2 1 505.21 603.72 51.03 o -10 2 1 47.83 147.70 31.42 o -9 2 1 509.13 535.58 29.39 o -8 2 1 196.83 207.02 18.79 o -7 2 1 362.57 335.87 15.65 o -6 2 1 3910.84 3485.01 141.64 o -5 2 1 24.65 35.07 12.02 o -4 2 1 4013.51 4285.71 107.60 o -3 2 1 10997.80 9690.73 372.22 o -2 2 1 6633.45 6776.18 117.26 o -1 2 1 16367.23 14444.08 339.89 o 0 2 1 8288.70 7074.98 147.21 o 1 2 1 4039.63 4339.35 68.04 o 2 2 1 461.61 347.18 8.51 o 3 2 1 1860.47 1939.67 42.15 o 4 2 1 1681.34 2049.46 43.40 o 5 2 1 338.75 238.30 14.84 o 6 2 1 1143.27 1079.71 28.20 o 7 2 1 194.72 174.54 14.06 o 8 2 1 209.32 229.94 18.60 o 9 2 1 832.08 815.84 35.35 o 10 2 1 190.52 222.48 23.34 o 11 2 1 94.63 93.30 37.10 o 12 2 1 409.38 355.99 51.41 o 13 2 1 214.87 217.49 49.33 o 14 2 1 150.34 142.59 39.32 o 15 2 1 77.12 123.77 46.49 o 16 2 1 80.67 76.69 73.97 o -16 3 1 17.33 85.25 52.79 o -15 3 1 145.55 122.36 48.17 o -14 3 1 86.33 158.04 57.89 o -13 3 1 407.77 456.27 62.46 o -12 3 1 436.10 398.35 41.26 o -11 3 1 1995.84 1971.44 135.92 o -10 3 1 2435.71 2427.21 126.98 o -9 3 1 1144.78 1115.74 70.70 o -8 3 1 1052.22 1124.93 80.85 o -7 3 1 1107.25 1060.27 56.02 o -6 3 1 1399.82 1287.24 56.01 o -5 3 1 28.95 58.45 30.48 o -4 3 1 190.17 224.47 21.59 o -3 3 1 440.89 296.90 11.06 o -2 3 1 364.66 438.72 11.89 o -1 3 1 7455.33 6573.03 116.56 o 0 3 1 2860.42 2917.84 51.38 o 1 3 1 8.19 53.62 9.22 o 2 3 1 6263.67 5439.82 101.58 o 3 3 1 3422.01 3320.61 55.62 o 4 3 1 14626.62 14495.75 253.58 o 5 3 1 4082.87 3916.10 85.13 o 6 3 1 8967.58 7818.21 202.48 o 7 3 1 332.68 338.10 24.41 o 8 3 1 795.02 953.61 46.37 o 9 3 1 646.41 795.84 61.18 o 10 3 1 1015.65 1064.59 60.88 o 11 3 1 654.08 654.84 68.80 o 12 3 1 143.65 147.24 37.84 o 13 3 1 1022.79 1036.93 95.10 o 14 3 1 74.23 108.51 52.22 o 15 3 1 29.29 125.68 48.27 o -15 4 1 51.23 49.06 44.42 o -14 4 1 1.19 -34.52 39.46 o -13 4 1 52.84 65.42 52.34 o -12 4 1 74.06 159.30 44.87 o -11 4 1 615.72 690.61 55.44 o -10 4 1 228.59 295.89 34.15 o -9 4 1 20.71 91.96 42.34 o -8 4 1 1256.22 1348.41 80.28 o -7 4 1 299.99 356.73 36.23 o -6 4 1 1516.19 1619.18 69.89 o -5 4 1 45.72 56.56 12.10 o -4 4 1 8558.23 7726.93 177.70 o -3 4 1 11210.39 10490.00 206.01 o -2 4 1 2253.21 2593.99 56.74 o -1 4 1 16738.46 14284.41 530.04 o 0 4 1 3793.17 3386.47 72.26 o 1 4 1 1554.80 2060.30 54.08 o 2 4 1 807.91 988.55 28.46 o 3 4 1 4671.29 4659.06 167.42 o 4 4 1 1656.52 1783.40 45.56 o 5 4 1 30.53 42.92 14.00 o 6 4 1 1213.82 1410.92 69.12 o 7 4 1 503.53 419.79 29.36 o 8 4 1 136.41 169.91 23.30 o 9 4 1 1480.41 1285.02 63.76 o 10 4 1 143.40 190.98 48.70 o 11 4 1 287.57 337.52 51.74 o 12 4 1 490.11 471.84 63.36 o 13 4 1 607.48 584.54 73.48 o 14 4 1 9.71 16.69 36.07 o 15 4 1 106.03 62.65 44.66 o -14 5 1 1.30 -5.90 61.51 o -13 5 1 173.31 183.24 50.79 o -12 5 1 48.93 21.76 33.43 o -11 5 1 947.91 879.59 76.86 o -10 5 1 1684.97 1477.98 103.62 o -9 5 1 839.90 855.50 51.38 o -8 5 1 612.26 606.42 38.61 o -7 5 1 861.69 774.47 55.00 o -6 5 1 155.68 168.62 26.81 o -5 5 1 53.05 107.05 19.97 o -4 5 1 350.56 371.82 25.60 o -3 5 1 468.44 470.70 20.16 o -2 5 1 5.86 -5.45 13.98 o -1 5 1 762.27 771.76 32.28 o 0 5 1 256.11 272.98 19.14 o 1 5 1 344.53 322.85 18.07 o 2 5 1 916.75 874.90 31.98 o 3 5 1 3037.68 3013.17 72.37 o 4 5 1 3774.10 3444.14 89.85 o 5 5 1 1946.20 1814.94 72.50 o 6 5 1 4342.87 4130.69 131.79 o 7 5 1 220.46 255.24 24.73 o 8 5 1 6.87 58.83 28.58 o 9 5 1 237.00 248.53 38.59 o 10 5 1 368.11 357.00 53.37 o 11 5 1 327.82 438.56 62.51 o 12 5 1 43.96 28.65 37.37 o 13 5 1 733.08 773.20 89.40 o 14 5 1 45.97 54.93 45.06 o -13 6 1 1.31 -16.82 47.74 o -12 6 1 37.82 82.05 43.25 o -11 6 1 292.15 286.62 51.51 o -10 6 1 8.23 91.11 42.50 o -9 6 1 4.19 21.97 32.44 o -8 6 1 74.27 127.83 23.51 o -7 6 1 11.84 -14.55 21.97 o -6 6 1 2.72 -2.31 15.75 o -5 6 1 211.85 212.34 41.12 o -4 6 1 1646.56 1808.11 73.53 o -3 6 1 1825.36 1790.62 60.17 o -2 6 1 2629.17 2702.36 83.82 o -1 6 1 1951.82 2139.62 79.22 o 0 6 1 209.56 244.56 23.32 o 1 6 1 457.70 431.75 26.65 o 2 6 1 38.60 44.72 21.71 o 3 6 1 90.02 74.17 15.17 o 4 6 1 958.72 914.65 56.40 o 5 6 1 10.60 8.46 13.82 o 6 6 1 1222.46 1215.62 61.64 o 7 6 1 282.36 321.28 38.56 o 8 6 1 82.21 79.23 44.83 o 9 6 1 118.39 93.93 32.34 o 10 6 1 178.52 273.22 50.01 o 11 6 1 274.90 196.20 49.67 o 12 6 1 188.97 219.05 55.60 o 13 6 1 94.52 148.94 64.03 o -11 7 1 102.24 133.38 66.49 o -10 7 1 338.05 286.29 58.55 o -9 7 1 177.86 225.57 45.16 o -8 7 1 102.09 76.38 32.33 o -7 7 1 84.65 57.76 22.67 o -6 7 1 61.44 135.46 26.74 o -5 7 1 180.81 233.83 32.12 o -4 7 1 587.75 552.47 41.61 o -3 7 1 170.18 125.19 24.65 o -2 7 1 49.42 63.22 18.12 o -1 7 1 152.62 182.74 22.99 o 0 7 1 13.19 38.39 19.14 o 1 7 1 556.77 535.67 34.80 o 2 7 1 82.68 107.18 26.74 o 3 7 1 912.11 821.53 37.45 o 4 7 1 421.77 427.60 38.79 o 5 7 1 404.68 389.68 46.12 o 6 7 1 407.35 435.58 37.96 o 7 7 1 1.38 19.25 26.21 o 8 7 1 163.65 121.09 41.53 o 9 7 1 43.90 7.91 33.57 o 10 7 1 0.29 15.06 39.69 o 11 7 1 40.47 95.60 48.01 o -9 8 1 121.04 119.54 45.09 o -8 8 1 3.14 194.40 169.45 o -7 8 1 170.87 180.68 40.32 o -6 8 1 266.32 280.72 49.95 o -5 8 1 57.57 77.32 24.42 o -4 8 1 152.13 151.67 31.32 o -3 8 1 399.19 417.07 43.00 o -2 8 1 163.33 194.40 44.40 o -1 8 1 114.39 190.30 26.73 o 0 8 1 13.25 50.02 23.68 o 1 8 1 679.51 607.08 46.74 o 2 8 1 450.35 407.73 44.26 o 3 8 1 116.06 112.22 53.74 o 4 8 1 192.53 232.85 35.38 o 5 8 1 54.59 156.39 39.22 o 6 8 1 115.22 139.05 42.07 o 7 8 1 472.48 487.63 64.30 o 8 8 1 47.06 -39.63 39.63 o 9 8 1 47.00 32.32 35.07 o -6 9 1 146.56 99.35 50.03 o -5 9 1 575.89 562.91 84.54 o -4 9 1 52.58 24.58 31.30 o -3 9 1 120.10 115.18 33.38 o -2 9 1 64.77 12.46 29.45 o -1 9 1 91.59 130.66 35.55 o 0 9 1 346.69 372.04 52.17 o 1 9 1 258.56 261.18 43.11 o 2 9 1 4.42 2.20 23.46 o 3 9 1 46.07 57.64 34.20 o 4 9 1 8.93 -20.79 32.21 o 5 9 1 129.32 130.38 41.59 o 6 9 1 61.69 47.63 37.29 o -16 0 2 333.68 357.86 121.36 o -15 0 2 588.73 800.62 121.10 o -14 0 2 192.24 141.61 81.48 o -13 0 2 2494.36 2561.27 206.31 o -12 0 2 454.23 548.86 61.12 o -11 0 2 965.59 899.97 66.48 o -10 0 2 5097.92 6067.67 451.51 o -9 0 2 2.14 -3.00 40.34 o -8 0 2 2030.88 2167.12 147.96 o -7 0 2 20652.45 21744.92 1267.69 o -6 0 2 3430.05 3641.41 121.48 o -5 0 2 39149.77 36441.98 1200.07 o -4 0 2 54572.37 47751.35 1470.77 o -3 0 2 4283.35 5484.49 116.01 o -2 0 2 4840.57 4655.44 151.41 o 2 0 2 38785.11 26948.90 556.53 o 3 0 2 2214.31 2455.55 152.10 o 4 0 2 52474.80 35859.20 2646.95 o 5 0 2 43.79 62.97 16.40 o 6 0 2 66.28 67.74 27.01 o 7 0 2 3785.51 3586.55 203.52 o 8 0 2 5870.76 5433.28 802.31 o 9 0 2 24602.84 24763.78 1059.56 o 10 0 2 530.81 548.38 68.25 o 11 0 2 22.06 82.61 36.60 o 12 0 2 100.25 167.54 39.15 o 13 0 2 27.50 34.49 31.13 o 14 0 2 106.72 179.33 66.05 o 15 0 2 189.40 250.30 132.39 o 16 0 2 744.58 581.73 168.47 o -16 1 2 218.81 224.37 72.85 o -15 1 2 72.85 109.74 36.50 o -14 1 2 2265.53 2597.23 143.07 o -13 1 2 2437.30 2449.44 128.57 o -12 1 2 2245.40 2288.66 152.16 o -11 1 2 10415.77 10672.40 434.90 o -10 1 2 316.49 259.32 22.20 o -9 1 2 536.61 602.23 32.21 o -8 1 2 4699.79 5092.54 167.79 o -7 1 2 21.54 40.75 11.21 o -6 1 2 1195.62 1015.12 35.74 o -5 1 2 0.89 22.01 6.53 o -4 1 2 35.54 54.35 5.08 o -3 1 2 40148.35 34852.16 460.64 o -2 1 2 7934.65 7941.22 219.62 o -1 1 2 604.02 613.06 10.00 o 0 1 2 401.05 507.86 10.40 o 1 1 2 224.00 273.32 5.78 o 2 1 2 172756.52 61187.62 3257.43 o 3 1 2 42601.49 31265.00 823.87 o 4 1 2 1202.12 1203.85 23.63 o 5 1 2 6610.26 7230.06 137.77 o 6 1 2 417.80 617.90 24.31 o 7 1 2 19.93 55.68 11.44 o 8 1 2 735.97 921.87 37.97 o 9 1 2 8323.67 9105.19 266.12 o 10 1 2 7730.36 7962.79 339.53 o 11 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