#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229406.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_2229406_Fobs loop_ _publ_author_name 'Zheng, Wen-Ni' _publ_section_title ; 1,4-Diazoniabicyclo[2.2.2]octane hexaaquamagnesium bis(sulfate) ; _journal_coeditor_code HY2403 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m344 _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 117.120 _cell_angle_gamma 90.000 _cell_length_a 14.9676 _cell_length_b 9.1860 _cell_length_c 14.3342 _exptl_crystal_F_000 928.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file hy2403Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.55 _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 0 767.13 642.23 12.17 o 4 0 0 7523.31 8818.48 91.32 o 6 0 0 381.71 219.51 3.87 o 8 0 0 6694.50 7056.16 93.82 o 10 0 0 257.08 213.76 5.68 o 12 0 0 3.26 14.11 6.35 o 14 0 0 3433.14 3452.77 77.55 o 16 0 0 593.28 572.70 26.22 o 3 1 0 1198.74 943.99 4.94 o 5 1 0 11801.27 13714.91 86.10 o 7 1 0 950.77 818.68 11.85 o 9 1 0 891.62 808.59 8.53 o 11 1 0 250.35 256.32 8.64 o 13 1 0 181.56 185.27 9.44 o 15 1 0 21.87 30.35 6.32 o 17 1 0 0.16 2.30 5.15 o 2 2 0 3929.68 4535.30 29.16 o 4 2 0 10891.33 12398.22 114.81 o 6 2 0 3243.29 3222.05 21.86 o 8 2 0 7345.36 7837.39 55.49 o 10 2 0 176.74 213.88 6.14 o 12 2 0 589.88 520.89 11.58 o 14 2 0 1107.69 1122.73 24.52 o 16 2 0 483.68 458.46 16.63 o 1 3 0 3884.42 3783.38 21.79 o 3 3 0 4275.01 5014.65 29.10 o 5 3 0 11777.40 13489.51 126.68 o 7 3 0 337.32 281.27 4.74 o 9 3 0 195.61 160.23 3.99 o 11 3 0 34.21 34.66 3.70 o 13 3 0 359.28 368.58 12.50 o 15 3 0 6.49 13.72 5.58 o 0 4 0 132.77 372.53 9.47 o 2 4 0 2672.62 3061.08 22.36 o 4 4 0 572.16 435.61 4.86 o 6 4 0 2535.99 2722.34 53.81 o 8 4 0 7016.66 7278.00 56.08 o 10 4 0 41.61 60.80 4.44 o 12 4 0 607.56 555.61 11.76 o 14 4 0 172.11 204.65 10.03 o 16 4 0 424.11 408.37 17.53 o 1 5 0 1465.94 1421.69 11.83 o 3 5 0 5436.55 5818.59 45.48 o 5 5 0 236.51 347.99 5.19 o 7 5 0 91.18 131.03 7.79 o 9 5 0 1029.45 921.42 13.72 o 11 5 0 842.65 892.99 16.00 o 13 5 0 4.50 8.80 3.49 o 15 5 0 5.44 5.82 9.49 o 0 6 0 2314.19 2172.63 42.72 o 2 6 0 1791.82 1558.11 15.24 o 4 6 0 199.57 247.06 12.31 o 6 6 0 445.09 469.79 9.23 o 8 6 0 3400.69 3580.23 38.99 o 10 6 0 65.36 75.50 6.54 o 12 6 0 14.82 14.65 4.61 o 14 6 0 508.21 588.57 22.06 o 1 7 0 692.35 714.19 13.94 o 3 7 0 48.22 46.98 9.30 o 5 7 0 10.24 9.82 3.98 o 7 7 0 741.67 826.27 13.79 o 9 7 0 181.55 243.84 9.83 o 11 7 0 35.91 41.89 6.25 o 13 7 0 0.03 0.65 4.34 o 0 8 0 1598.83 1629.44 37.76 o 2 8 0 1783.74 1675.08 27.53 o 4 8 0 236.08 234.13 9.96 o 6 8 0 320.75 304.76 7.99 o 8 8 0 909.13 944.94 16.83 o 10 8 0 1.04 3.45 4.15 o 12 8 0 159.68 169.25 10.34 o 1 9 0 569.36 547.64 15.04 o 3 9 0 913.76 947.04 20.57 o 5 9 0 156.03 150.81 8.82 o 7 9 0 192.51 180.82 9.42 o 9 9 0 16.66 18.91 6.92 o 11 9 0 40.63 51.89 9.09 o 0 10 0 697.66 721.39 26.92 o 2 10 0 0.25 1.68 4.18 o 4 10 0 390.62 356.53 13.40 o 6 10 0 139.50 149.41 8.77 o 8 10 0 766.41 787.75 26.08 o 1 11 0 189.77 173.65 10.80 o 3 11 0 116.06 112.03 9.64 o 5 11 0 42.26 37.87 6.83 o -17 1 1 647.10 579.62 18.92 o -15 1 1 51.66 77.27 7.59 o -13 1 1 1062.27 951.65 19.83 o -11 1 1 5525.27 5807.61 46.94 o -9 1 1 679.32 574.57 6.99 o -7 1 1 959.52 949.79 8.44 o -5 1 1 448.21 358.33 3.60 o -3 1 1 84420.95 341.95 10.04 o 1 1 1 1298.31 1777.43 8.86 o 3 1 1 509.01 382.19 2.15 o 5 1 1 8345.64 8673.37 59.66 o 7 1 1 4214.64 4547.10 41.87 o 9 1 1 861.66 824.91 15.32 o 11 1 1 2702.07 2656.19 39.27 o 13 1 1 1496.15 1403.97 27.81 o 15 1 1 133.34 201.08 11.30 o -16 2 1 1.53 5.21 4.97 o -14 2 1 110.86 77.68 7.30 o -12 2 1 70.16 95.21 4.69 o -10 2 1 3639.68 3700.31 31.79 o -8 2 1 160.04 147.84 3.74 o -6 2 1 3525.68 3439.93 23.24 o -4 2 1 271.84 109.32 11.30 o -2 2 1 3793.19 3804.91 21.52 o 0 2 1 67.58 117.60 2.30 o 2 2 1 9562.55 11877.75 69.62 o 4 2 1 9072.18 11790.13 58.38 o 6 2 1 156.63 161.87 4.88 o 8 2 1 741.04 753.68 10.32 o 10 2 1 2690.38 2711.52 29.62 o 12 2 1 38.63 32.80 5.72 o 14 2 1 169.26 162.92 9.95 o 16 2 1 50.31 53.77 8.11 o -17 3 1 680.70 714.16 20.82 o -15 3 1 156.40 148.71 9.52 o -13 3 1 160.87 185.68 8.97 o -11 3 1 3264.01 3229.92 36.75 o -9 3 1 677.28 645.27 8.96 o -7 3 1 575.35 473.39 6.21 o -5 3 1 480.64 391.33 7.23 o -3 3 1 5446.45 5422.70 28.57 o -1 3 1 3285.67 2832.46 10.97 o 1 3 1 10705.12 12795.68 56.52 o 3 3 1 849.18 858.95 7.76 o 5 3 1 6194.76 6340.89 44.26 o 7 3 1 476.35 437.66 5.61 o 9 3 1 1372.36 1342.70 17.46 o 11 3 1 251.60 269.94 8.04 o 13 3 1 293.14 268.44 11.43 o 15 3 1 45.63 67.73 11.04 o -16 4 1 0.19 -1.09 4.49 o -14 4 1 78.32 70.62 6.25 o -12 4 1 287.74 323.35 9.04 o -10 4 1 380.16 380.02 7.01 o -8 4 1 897.73 947.82 11.04 o -6 4 1 30.76 39.46 6.90 o -4 4 1 49.22 49.01 2.05 o -2 4 1 1.36 10.83 2.57 o 0 4 1 288.40 267.79 3.29 o 2 4 1 1793.52 1951.62 25.82 o 4 4 1 959.64 1082.32 10.69 o 6 4 1 93.16 122.98 3.94 o 8 4 1 54.60 55.99 4.42 o 10 4 1 899.20 870.35 14.71 o 12 4 1 154.17 136.72 6.16 o 14 4 1 31.51 33.31 6.62 o -15 5 1 251.58 222.02 11.18 o -13 5 1 163.88 128.68 6.75 o -11 5 1 4235.23 4225.01 49.20 o -9 5 1 274.66 286.36 10.06 o -7 5 1 1925.14 1895.39 22.26 o -5 5 1 67.64 33.66 2.62 o -3 5 1 5202.31 5097.59 28.30 o -1 5 1 674.77 491.03 5.56 o 1 5 1 2945.06 2942.26 23.28 o 3 5 1 2395.48 2228.65 15.38 o 5 5 1 6346.69 6804.41 177.05 o 7 5 1 427.28 433.38 7.08 o 9 5 1 327.66 370.75 8.28 o 11 5 1 659.98 662.24 13.56 o 13 5 1 917.53 919.38 21.82 o 15 5 1 57.52 76.24 10.83 o -14 6 1 0.01 4.55 5.76 o -12 6 1 69.64 87.35 6.39 o -10 6 1 75.01 106.29 4.38 o -8 6 1 33.03 51.47 3.33 o -6 6 1 61.38 73.58 4.41 o -4 6 1 2530.96 2422.98 26.71 o -2 6 1 30.64 40.27 2.29 o 0 6 1 535.51 503.88 10.20 o 2 6 1 642.93 658.02 8.93 o 4 6 1 513.10 470.18 8.27 o 6 6 1 1150.00 1084.13 12.22 o 8 6 1 313.85 289.64 6.58 o 10 6 1 51.50 63.11 6.46 o 12 6 1 33.59 34.21 5.57 o 14 6 1 3.97 28.00 15.92 o -13 7 1 148.40 155.19 10.18 o -11 7 1 1800.65 1872.21 33.69 o -9 7 1 451.43 490.36 10.84 o -7 7 1 1200.01 1282.00 18.70 o -5 7 1 469.43 425.20 9.00 o -3 7 1 4312.42 4497.84 54.56 o -1 7 1 992.14 998.99 17.00 o 1 7 1 578.56 525.11 11.58 o 3 7 1 1767.95 1650.92 19.35 o 5 7 1 2797.53 2897.46 33.03 o 7 7 1 184.24 193.67 6.26 o 9 7 1 70.24 82.82 6.71 o 11 7 1 1460.26 1369.47 28.12 o 13 7 1 1390.43 1512.39 40.43 o -12 8 1 21.00 26.83 8.51 o -10 8 1 30.08 29.53 5.28 o -8 8 1 396.19 410.93 10.17 o -6 8 1 238.04 218.78 6.80 o -4 8 1 952.20 861.05 17.18 o -2 8 1 206.75 244.03 21.03 o 0 8 1 503.50 491.01 12.86 o 2 8 1 8.92 25.42 6.62 o 4 8 1 337.10 339.73 11.29 o 6 8 1 710.59 656.15 12.68 o 8 8 1 38.07 43.86 4.36 o 10 8 1 92.59 72.44 8.28 o 12 8 1 2.51 1.88 6.35 o -11 9 1 305.06 331.08 16.69 o -9 9 1 291.61 278.14 10.65 o -7 9 1 221.67 227.45 10.35 o -5 9 1 206.56 179.72 9.48 o -3 9 1 1791.72 1877.62 33.07 o -1 9 1 171.72 181.10 8.62 o 1 9 1 1429.09 1478.67 27.08 o 3 9 1 141.17 154.08 8.45 o 5 9 1 1323.89 1259.47 27.32 o 7 9 1 16.58 8.30 4.21 o 9 9 1 151.07 167.13 13.95 o -8 10 1 37.05 48.89 6.80 o -6 10 1 10.09 38.60 9.12 o -4 10 1 41.50 22.14 5.87 o -2 10 1 238.25 224.09 12.80 o 0 10 1 594.49 575.78 16.92 o 2 10 1 86.79 82.24 7.34 o 4 10 1 401.10 347.63 13.39 o 6 10 1 11.53 19.77 6.96 o 8 10 1 0.01 1.58 6.94 o -7 11 1 11.67 4.50 9.03 o -5 11 1 8.92 41.43 7.15 o -3 11 1 1096.65 1112.44 27.20 o -1 11 1 15.86 37.23 6.93 o 1 11 1 603.57 590.56 18.56 o 3 11 1 33.44 36.02 6.89 o 5 11 1 913.67 924.87 24.51 o -18 0 2 222.10 274.58 18.89 o -16 0 2 244.54 151.97 11.79 o -14 0 2 1973.83 2139.40 50.90 o -12 0 2 267.85 269.45 7.90 o -10 0 2 6244.26 6261.33 65.73 o -8 0 2 233.57 263.74 7.60 o -6 0 2 2625.43 3078.88 50.03 o -4 0 2 2666.25 2749.35 37.40 o -2 0 2 948.18 1340.42 4.93 o 0 0 2 284.59 264.85 2.55 o 2 0 2 60851.55 123986.66 1060.11 o 4 0 2 14114.20 19100.23 374.24 o 6 0 2 1500.62 1514.54 16.86 o 8 0 2 2475.05 2458.20 44.49 o 10 0 2 1885.76 1713.62 46.83 o 12 0 2 11.73 36.74 14.27 o 14 0 2 59.60 65.94 11.27 o 16 0 2 345.40 279.81 20.20 o -17 1 2 1.14 11.78 5.65 o -15 1 2 443.49 445.01 14.07 o -13 1 2 2.78 12.02 7.40 o -11 1 2 606.84 539.85 9.43 o -9 1 2 866.35 960.62 11.18 o -7 1 2 306.00 374.53 5.18 o -5 1 2 13474.96 15203.63 131.23 o -3 1 2 899.50 1029.57 5.67 o -1 1 2 521.54 464.94 4.25 o 1 1 2 667.05 840.68 7.47 o 3 1 2 1175.74 1014.47 20.18 o 5 1 2 660.25 777.35 7.76 o 7 1 2 605.72 555.70 8.47 o 9 1 2 0.32 2.92 3.38 o 11 1 2 92.30 83.57 7.06 o 13 1 2 3.26 12.00 5.57 o 15 1 2 5.47 9.77 5.81 o -16 2 2 0.13 -0.57 3.95 o -14 2 2 1777.78 1702.99 24.63 o -12 2 2 108.10 113.88 5.79 o -10 2 2 160.68 173.41 4.40 o -8 2 2 462.16 460.90 7.03 o -6 2 2 2230.72 1597.29 13.55 o -4 2 2 6732.12 7386.82 42.19 o -2 2 2 2496.82 2661.29 15.06 o 0 2 2 266.90 264.88 2.76 o 2 2 2 8097.42 9343.05 48.94 o 4 2 2 1827.22 1976.30 12.14 o 6 2 2 2953.07 2909.74 25.56 o 8 2 2 2713.26 2651.59 26.61 o 10 2 2 1650.10 1663.97 20.59 o 12 2 2 13.18 16.42 5.25 o 14 2 2 58.53 39.04 6.92 o 16 2 2 253.36 225.98 13.49 o -17 3 2 20.43 44.87 7.47 o -15 3 2 677.66 685.94 18.43 o -13 3 2 25.41 27.46 5.00 o -11 3 2 1558.48 1486.14 17.36 o -9 3 2 215.12 194.27 4.63 o -7 3 2 1374.68 1134.66 12.11 o -5 3 2 6156.86 5978.71 42.00 o -3 3 2 9051.05 10973.15 71.33 o -1 3 2 8898.48 9474.70 58.93 o 1 3 2 2345.36 2462.49 71.19 o 3 3 2 908.85 1103.52 13.39 o 5 3 2 3.44 35.62 3.08 o 7 3 2 0.58 -1.84 1.87 o 9 3 2 0.33 6.13 2.76 o 11 3 2 638.66 678.89 16.40 o 13 3 2 17.03 40.33 6.59 o 15 3 2 71.99 102.08 9.46 o -16 4 2 53.66 50.16 6.44 o -14 4 2 1916.88 1762.67 27.22 o -12 4 2 154.99 163.93 8.52 o -10 4 2 2025.61 1800.26 19.62 o -8 4 2 68.85 76.77 3.78 o -6 4 2 18284.80 21197.90 153.02 o -4 4 2 4552.32 5036.65 31.24 o -2 4 2 335.43 350.42 3.90 o 0 4 2 4.95 32.03 3.16 o 2 4 2 3233.35 2925.62 29.15 o 4 4 2 194.78 248.90 4.33 o 6 4 2 2061.83 2266.31 21.49 o 8 4 2 1400.33 1515.16 19.56 o 10 4 2 1488.56 1540.26 21.94 o 12 4 2 0.72 1.11 3.90 o 14 4 2 466.63 471.59 16.06 o -15 5 2 35.64 47.01 6.30 o -13 5 2 71.83 77.29 5.41 o -11 5 2 365.69 348.47 7.92 o -9 5 2 2023.09 2026.95 24.79 o -7 5 2 7061.79 7632.55 57.78 o -5 5 2 27.49 30.02 3.64 o -3 5 2 1204.18 1269.83 11.06 o -1 5 2 1425.32 1440.51 19.30 o 1 5 2 44.06 55.01 2.73 o 3 5 2 799.53 858.34 8.12 o 5 5 2 719.98 772.77 10.41 o 7 5 2 1132.87 1008.77 25.20 o 9 5 2 91.17 90.99 5.26 o 11 5 2 343.04 294.40 14.95 o 13 5 2 21.81 39.05 6.70 o -14 6 2 1188.09 1102.65 24.03 o -12 6 2 753.08 815.72 15.16 o -10 6 2 939.40 975.30 13.82 o -8 6 2 493.81 381.53 7.32 o -6 6 2 12821.05 14271.99 104.57 o -4 6 2 4.88 18.05 4.31 o -2 6 2 6.28 12.62 5.17 o 0 6 2 496.08 521.73 9.05 o 2 6 2 8231.63 8827.52 71.99 o 4 6 2 31.81 22.61 4.70 o 6 6 2 710.79 730.96 10.90 o 8 6 2 1128.82 1091.54 18.76 o 10 6 2 1375.56 1448.92 27.38 o 12 6 2 59.06 62.22 17.26 o -13 7 2 7.38 14.26 5.01 o -11 7 2 50.37 77.40 5.30 o -9 7 2 91.43 86.15 5.29 o -7 7 2 1076.91 1039.10 15.51 o -5 7 2 607.15 525.28 9.04 o -3 7 2 109.17 97.03 7.58 o -1 7 2 0.71 14.57 11.21 o 1 7 2 18.61 23.24 3.61 o 3 7 2 1531.33 1456.80 18.58 o 5 7 2 359.96 265.91 6.96 o 7 7 2 335.44 258.46 9.11 o 9 7 2 3.47 2.40 3.73 o 11 7 2 6.66 42.85 15.54 o -12 8 2 702.37 740.12 19.35 o -10 8 2 463.01 511.43 12.15 o -8 8 2 0.86 0.51 2.67 o -6 8 2 3904.18 4037.24 57.32 o -4 8 2 85.97 85.41 6.67 o -2 8 2 1981.36 1944.35 30.62 o 0 8 2 329.97 316.73 9.89 o 2 8 2 3120.04 3089.40 44.12 o 4 8 2 186.35 168.38 7.29 o 6 8 2 91.40 104.27 6.59 o 8 8 2 973.61 966.42 20.99 o 10 8 2 1184.06 1231.52 27.29 o -11 9 2 6.04 12.85 6.66 o -9 9 2 148.83 156.85 9.49 o -7 9 2 104.41 203.84 15.92 o -5 9 2 513.17 451.24 14.00 o -3 9 2 3.38 4.82 4.27 o -1 9 2 80.11 85.37 7.10 o 1 9 2 73.16 78.09 6.98 o 3 9 2 540.00 489.28 14.16 o 5 9 2 464.13 455.39 14.11 o 7 9 2 32.65 31.86 6.95 o 9 9 2 15.92 23.98 6.98 o -10 10 2 76.16 88.34 11.66 o -8 10 2 2.67 21.16 7.70 o -6 10 2 1795.02 1784.02 35.59 o -4 10 2 228.61 246.98 11.59 o -2 10 2 565.55 558.24 16.51 o 0 10 2 36.02 47.18 6.70 o 2 10 2 917.01 907.31 21.57 o 4 10 2 17.47 36.17 6.21 o 6 10 2 123.53 129.59 17.71 o 8 10 2 287.81 282.58 15.18 o -7 11 2 33.50 33.42 6.69 o -5 11 2 61.38 53.52 7.66 o -3 11 2 0.31 4.36 5.14 o -1 11 2 67.92 72.17 8.43 o 1 11 2 294.77 270.67 14.77 o 3 11 2 0.02 9.27 7.77 o 5 11 2 7.50 21.82 7.95 o -17 1 3 773.72 839.94 21.41 o -15 1 3 352.80 346.88 11.65 o -13 1 3 28.00 59.76 4.08 o -11 1 3 10.57 18.79 3.84 o -9 1 3 1722.21 1822.36 17.85 o -7 1 3 184.78 270.98 6.86 o -5 1 3 10165.56 11342.13 97.94 o -3 1 3 168.66 108.84 2.25 o -1 1 3 64128.61 3131.54 35.64 o 1 1 3 62.25 68.77 1.88 o 3 1 3 3750.74 3308.91 41.66 o 5 1 3 5352.51 5484.24 38.13 o 7 1 3 5856.03 5485.69 41.88 o 9 1 3 1023.50 1044.32 20.01 o 11 1 3 650.77 505.82 14.69 o 13 1 3 2403.07 2353.05 42.43 o 15 1 3 549.65 467.48 18.07 o -18 2 3 29.46 18.62 5.97 o -16 2 3 158.23 189.97 9.45 o -14 2 3 67.23 42.48 4.18 o -12 2 3 28.73 7.16 4.29 o -10 2 3 88.95 89.64 5.00 o -8 2 3 4892.11 4922.36 35.18 o -6 2 3 2652.32 2754.37 27.87 o -4 2 3 45.79 38.14 3.11 o -2 2 3 7516.38 9456.31 54.84 o 0 2 3 1822.59 1625.85 11.07 o 2 2 3 1109.75 1103.83 10.63 o 4 2 3 24042.32 31842.31 169.42 o 6 2 3 2586.05 2588.58 24.02 o 8 2 3 34.92 47.40 6.00 o 10 2 3 4.14 -0.60 3.59 o 12 2 3 88.53 125.38 9.19 o 14 2 3 80.51 99.90 8.71 o -17 3 3 1137.33 1072.43 25.14 o -15 3 3 780.92 804.00 15.77 o -13 3 3 444.85 385.14 10.73 o -11 3 3 130.23 133.70 5.30 o -9 3 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