#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2212969.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_2212969_Fobs loop_ _publ_author_name 'Todd, Malcolm J.' 'Harrison, William T. A.' _publ_section_title ; 4-Aza-1-azoniabicyclo[2.2.2]octane dihydrogenarsenate monohydrate ; _journal_coeditor_code NG2222 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m945 _journal_page_last m947 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 91.710 _cell_angle_beta 103.604 _cell_angle_gamma 111.720 _cell_length_a 6.9515 _cell_length_b 9.0103 _cell_length_c 9.2845 _exptl_crystal_F_000 280.00 _reflns_d_resolution_high 0.7667 _[local]_cod_data_source_file ng2222Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT09 SOTON DATA' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.02 _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' loop_ _refln_index_h _refln_index_k _refln_index_l 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5956.00 6153.19 133.03 o 2 2 0 1672.55 1680.53 31.89 o 3 2 0 85.28 102.55 2.97 o 4 2 0 1158.30 1207.31 26.81 o 5 2 0 812.85 875.98 25.62 o 6 2 0 19.42 20.19 2.59 o 7 2 0 10.77 10.06 5.18 o -8 3 0 4.84 8.60 2.80 o -7 3 0 465.84 448.82 14.36 o -6 3 0 1409.48 1464.16 36.31 o -5 3 0 73.24 68.10 2.72 o -4 3 0 562.07 464.56 21.87 o -3 3 0 2641.26 2644.38 137.68 o -2 3 0 502.16 529.62 13.56 o -1 3 0 651.20 628.91 16.79 o 0 3 0 948.18 968.86 25.28 o 1 3 0 1110.58 1110.80 23.64 o 2 3 0 0.06 0.71 1.20 o 3 3 0 1463.66 1487.17 25.80 o 4 3 0 1839.90 1996.55 44.23 o 5 3 0 62.55 59.94 3.12 o 6 3 0 78.15 67.82 5.62 o -8 4 0 189.67 197.76 12.93 o -7 4 0 332.31 337.55 17.38 o -6 4 0 211.73 200.93 9.43 o -5 4 0 11.27 11.06 2.64 o -4 4 0 875.21 862.23 32.70 o -3 4 0 544.79 498.56 27.30 o -2 4 0 15.69 17.17 1.17 o -1 4 0 2790.03 2767.36 67.27 o 0 4 0 2227.94 2389.09 57.58 o 1 4 0 1368.45 1471.23 32.47 o 2 4 0 1371.53 1427.87 28.91 o 3 4 0 1797.69 1928.66 39.57 o 4 4 0 65.66 50.44 3.33 o 5 4 0 183.56 165.22 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0.91 1.72 o -1 7 0 42.63 49.57 2.77 o 0 7 0 197.16 186.04 6.67 o 1 7 0 31.50 34.36 2.63 o 2 7 0 347.53 350.61 11.24 o 3 7 0 581.38 599.26 26.43 o 4 7 0 59.65 49.96 5.05 o -8 8 0 43.74 39.09 7.09 o -7 8 0 56.72 55.91 7.41 o -6 8 0 2.27 -1.72 6.00 o -5 8 0 758.13 727.33 25.93 o -4 8 0 289.97 297.90 10.32 o -3 8 0 1007.31 1019.70 31.62 o -2 8 0 640.08 678.77 22.14 o -1 8 0 300.39 309.62 10.46 o 0 8 0 94.42 89.99 5.33 o 1 8 0 332.95 343.24 19.17 o 2 8 0 247.47 247.57 13.40 o 3 8 0 156.27 150.03 9.92 o -7 9 0 3.87 10.94 6.31 o -6 9 0 459.34 498.39 31.06 o -5 9 0 450.78 464.95 15.86 o -4 9 0 17.08 16.10 2.28 o -3 9 0 384.21 428.37 24.85 o -2 9 0 247.32 262.96 11.84 o -1 9 0 89.13 77.59 5.07 o 0 9 0 80.18 82.56 6.22 o 1 9 0 329.09 325.09 14.28 o 2 9 0 230.22 209.74 12.01 o -7 10 0 26.14 35.63 8.59 o -6 10 0 302.29 326.54 22.93 o -5 10 0 4.72 8.87 3.92 o -4 10 0 47.42 49.99 5.71 o -3 10 0 471.12 504.13 23.83 o -2 10 0 234.01 239.32 16.99 o -1 10 0 194.85 184.73 9.67 o 0 10 0 287.85 325.21 17.07 o 1 10 0 157.42 141.65 9.77 o -5 11 0 351.10 366.87 20.78 o -4 11 0 158.50 158.38 12.60 o -3 11 0 114.92 109.78 9.73 o -2 11 0 131.60 136.25 11.42 o -1 11 0 244.42 234.52 12.04 o 1 -11 1 39.66 45.11 6.32 o 2 -11 1 233.47 223.01 13.71 o 3 -11 1 738.83 782.62 40.58 o 4 -11 1 86.81 77.26 8.90 o 5 -11 1 73.74 62.05 7.55 o -1 -10 1 126.28 131.63 9.35 o 0 -10 1 34.81 36.56 7.69 o 1 -10 1 349.49 372.45 19.76 o 2 -10 1 590.28 656.28 26.19 o 3 -10 1 8.55 12.80 3.76 o 4 -10 1 116.19 128.35 8.42 o 5 -10 1 280.57 235.28 22.38 o 6 -10 1 144.38 142.08 12.97 o -2 -9 1 261.25 291.31 12.59 o -1 -9 1 0.07 3.05 3.68 o 0 -9 1 121.82 122.12 8.38 o 1 -9 1 790.28 827.96 37.63 o 2 -9 1 2.62 4.94 2.44 o 3 -9 1 183.11 184.39 9.64 o 4 -9 1 974.94 972.18 31.53 o 5 -9 1 235.86 206.51 15.58 o 6 -9 1 86.81 109.76 9.99 o 7 -9 1 204.05 195.46 15.30 o -3 -8 1 499.93 530.57 24.30 o -2 -8 1 0.23 2.02 3.75 o -1 -8 1 307.68 291.16 16.07 o 0 -8 1 173.09 182.22 8.03 o 1 -8 1 92.64 81.14 4.39 o 2 -8 1 1294.88 1368.36 47.04 o 3 -8 1 281.29 276.87 10.38 o 4 -8 1 439.26 467.72 17.95 o 5 -8 1 175.33 179.56 12.25 o 6 -8 1 499.07 535.72 29.89 o 7 -8 1 245.87 276.27 21.82 o 8 -8 1 0.17 -6.17 6.17 o -4 -7 1 226.95 207.84 12.45 o -3 -7 1 92.94 85.62 6.11 o -2 -7 1 177.68 181.61 8.11 o -1 -7 1 112.09 111.19 4.36 o 0 -7 1 398.40 416.72 13.26 o 1 -7 1 1076.10 1098.13 32.88 o 2 -7 1 385.08 373.36 13.16 o 3 -7 1 596.22 637.61 25.22 o 4 -7 1 287.45 261.26 6.79 o 5 -7 1 945.76 1030.79 59.35 o 6 -7 1 360.79 380.70 24.94 o 7 -7 1 7.72 18.21 4.93 o 8 -7 1 96.46 96.21 8.89 o -5 -6 1 291.63 272.85 13.93 o -4 -6 1 111.82 90.67 5.79 o -3 -6 1 336.70 338.50 12.55 o -2 -6 1 812.85 817.70 23.08 o -1 -6 1 2.31 3.87 1.61 o 0 -6 1 57.06 48.75 2.69 o 1 -6 1 2100.69 2241.57 64.38 o 2 -6 1 22.53 18.49 1.53 o 3 -6 1 11.70 12.65 1.80 o 4 -6 1 1041.23 984.30 68.19 o 5 -6 1 375.04 371.26 16.41 o 6 -6 1 9.80 4.02 8.10 o 7 -6 1 447.94 489.01 31.31 o 8 -6 1 235.92 244.41 15.62 o -6 -5 1 149.99 145.60 15.41 o -5 -5 1 37.40 28.45 7.24 o 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47.53 o 0 -3 1 1313.50 1415.62 42.62 o 1 -3 1 1684.12 1661.85 46.75 o 2 -3 1 36.30 28.50 2.88 o 3 -3 1 215.81 249.76 8.27 o 4 -3 1 1154.97 1106.42 65.72 o 5 -3 1 616.44 569.92 19.60 o 6 -3 1 34.05 38.28 2.59 o 7 -3 1 16.43 14.56 1.95 o 8 -3 1 447.37 437.34 21.85 o -7 -2 1 126.94 110.56 7.73 o -6 -2 1 475.30 478.49 14.73 o -5 -2 1 638.86 686.79 19.14 o -4 -2 1 112.98 111.60 4.27 o -3 -2 1 3198.91 3277.98 60.11 o -2 -2 1 516.30 513.36 9.98 o -1 -2 1 382.41 435.27 9.24 o 0 -2 1 5015.66 4940.96 133.29 o 1 -2 1 2726.81 2706.94 123.66 o 2 -2 1 269.20 269.07 12.45 o 3 -2 1 493.47 413.16 16.89 o 4 -2 1 1633.56 1509.03 34.41 o 5 -2 1 145.08 143.01 5.86 o 6 -2 1 364.06 360.43 13.39 o 7 -2 1 272.04 269.15 12.62 o 8 -2 1 107.96 94.51 7.30 o -7 -1 1 623.47 626.85 33.22 o -6 -1 1 172.20 161.21 5.82 o -5 -1 1 2.96 4.52 1.36 o -4 -1 1 1401.92 1431.83 30.48 o -3 -1 1 43.54 32.46 1.37 o -2 -1 1 720.14 721.92 13.07 o -1 -1 1 9416.77 9437.75 180.87 o 0 -1 1 1064.84 1072.04 30.36 o 1 -1 1 1724.89 1590.15 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26.56 o 5 1 1 159.18 158.50 4.76 o 6 1 1 51.16 41.83 2.71 o 7 1 1 356.12 345.24 20.99 o -8 2 1 25.43 23.39 7.73 o -7 2 1 590.34 599.93 15.90 o -6 2 1 399.47 417.31 14.03 o -5 2 1 114.39 100.85 3.14 o -4 2 1 4447.11 4383.96 86.41 o -3 2 1 1176.27 980.76 26.58 o -2 2 1 2306.70 2151.43 48.48 o -1 2 1 1273.86 1163.53 29.07 o 0 2 1 3812.60 3876.19 108.09 o 1 2 1 511.04 456.26 8.33 o 2 2 1 523.10 506.02 8.74 o 3 2 1 3059.29 3108.90 60.84 o 4 2 1 1255.31 1273.39 26.47 o 5 2 1 0.35 2.43 1.82 o 6 2 1 409.91 367.00 13.27 o 7 2 1 171.61 144.61 12.96 o -8 3 1 460.04 437.98 62.48 o -7 3 1 197.82 184.98 5.78 o -6 3 1 55.67 47.84 2.16 o -5 3 1 1722.59 1749.12 32.27 o -4 3 1 2353.07 2159.94 98.41 o -3 3 1 481.62 429.48 7.74 o -2 3 1 107.83 97.35 2.34 o -1 3 1 4466.43 4617.83 118.06 o 0 3 1 593.94 670.43 16.05 o 1 3 1 1217.94 1151.58 21.15 o 2 3 1 3139.88 3189.80 51.89 o 3 3 1 1706.60 1785.05 27.27 o 4 3 1 97.37 92.04 3.57 o 5 3 1 64.84 63.37 3.78 o 6 3 1 505.55 466.43 28.68 o -8 4 1 132.50 114.46 10.60 o -7 4 1 97.48 77.33 2.91 o -6 4 1 228.69 211.61 9.12 o -5 4 1 3626.71 3619.73 93.79 o -4 4 1 108.38 122.23 3.25 o -3 4 1 36.16 63.21 1.72 o -2 4 1 2498.18 2485.28 62.85 o -1 4 1 185.09 206.24 5.66 o 0 4 1 958.99 1035.21 21.93 o 1 4 1 2870.19 2930.15 56.71 o 2 4 1 1551.53 1554.65 30.76 o 3 4 1 4.11 3.71 1.45 o 4 4 1 923.04 972.72 23.26 o 5 4 1 370.82 371.02 17.41 o 6 4 1 51.83 34.76 5.73 o -8 5 1 29.53 21.14 11.45 o -7 5 1 302.05 310.92 17.14 o -6 5 1 1033.98 1040.73 40.24 o -5 5 1 2.14 5.32 1.07 o -4 5 1 432.07 413.82 8.73 o -3 5 1 2060.31 2182.86 49.08 o -2 5 1 670.41 630.82 13.21 o -1 5 1 1671.76 1750.21 49.92 o 0 5 1 1349.90 1290.50 38.17 o 1 5 1 621.24 657.79 13.85 o 2 5 1 18.48 15.69 2.14 o 3 5 1 1195.23 1249.40 33.83 o 4 5 1 124.73 118.81 5.36 o 5 5 1 36.30 24.99 6.17 o -8 6 1 51.62 53.09 6.28 o -7 6 1 224.15 201.73 14.94 o -6 6 1 20.08 22.42 3.84 o -5 6 1 633.72 592.13 18.31 o -4 6 1 1047.61 999.18 24.12 o -3 6 1 197.56 211.72 6.30 o -2 6 1 45.68 39.47 2.81 o -1 6 1 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