#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:25:46 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181235 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231343.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_2231343_Fobs loop_ _publ_author_name 'Betz, Richard' 'McCleland, Cedric' 'Marchand, Harold' _publ_section_title ; The monoclinic polymorph of dimethylarsinic acid ; _journal_coeditor_code WM2504 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1013 _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 125.860 _cell_angle_gamma 90.000 _cell_length_a 15.7640 _cell_length_b 6.4940 _cell_length_c 11.3020 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7483 _cod_data_source_file wm2504Isup3.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ba154 in P 1 New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.09 _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 6 0 0 24916.26 22742.61 498.05 o 8 0 0 189.18 181.96 7.06 o 10 0 0 4111.62 4484.02 126.22 o 12 0 0 5311.99 5347.29 147.21 o 14 0 0 26.59 28.81 9.04 o 16 0 0 3454.68 3465.23 118.60 o 1 1 0 7127.22 5924.66 151.04 o 3 1 0 18749.22 16296.68 195.21 o 5 1 0 82.00 53.54 2.33 o 7 1 0 9296.80 9453.44 141.65 o 9 1 0 4669.40 4774.36 74.59 o 11 1 0 4.04 7.43 3.98 o 13 1 0 1060.49 1082.21 23.99 o 15 1 0 987.22 1000.89 24.80 o 0 2 0 25783.16 22389.79 554.65 o 2 2 0 3068.32 3422.85 42.72 o 4 2 0 1847.63 1914.90 23.76 o 6 2 0 3956.30 3982.16 56.19 o 8 2 0 800.02 791.44 12.74 o 10 2 0 418.44 461.27 14.71 o 12 2 0 1427.86 1448.49 27.13 o 14 2 0 8.46 2.53 7.02 o 16 2 0 964.42 1013.91 34.11 o 1 3 0 6832.12 7016.26 89.99 o 3 3 0 25211.51 24029.07 311.68 o 5 3 0 1541.63 1662.86 24.85 o 7 3 0 15315.11 15216.02 231.72 o 9 3 0 16243.20 15975.78 302.15 o 11 3 0 222.16 228.59 8.74 o 13 3 0 3832.84 3720.61 83.29 o 15 3 0 3904.05 3863.15 108.30 o 0 4 0 11944.63 11665.20 225.92 o 2 4 0 1668.30 1791.25 26.30 o 4 4 0 3999.20 4135.03 68.14 o 6 4 0 5702.99 5831.50 93.91 o 8 4 0 175.36 190.66 6.34 o 10 4 0 1900.57 1866.50 41.38 o 12 4 0 1832.74 1799.77 43.50 o 14 4 0 0.50 1.64 8.86 o 1 5 0 135.63 160.17 5.63 o 3 5 0 900.85 1009.91 20.50 o 5 5 0 113.98 122.50 5.75 o 7 5 0 1097.19 1108.18 23.88 o 9 5 0 1780.66 1750.28 39.08 o 11 5 0 143.04 153.42 11.46 o 13 5 0 317.88 329.63 16.01 o 0 6 0 12077.94 12113.84 353.90 o 2 6 0 2509.27 2657.34 50.80 o 4 6 0 2253.52 2413.45 50.68 o 6 6 0 6740.51 7061.15 152.85 o 8 6 0 1200.31 1215.69 30.37 o 10 6 0 1755.94 1775.72 43.00 o 12 6 0 3410.69 3412.31 86.64 o 1 7 0 265.79 278.16 12.54 o 3 7 0 1979.30 2067.10 55.78 o 5 7 0 1104.11 1106.25 35.24 o 7 7 0 572.31 577.84 21.90 o 9 7 0 2165.60 2176.45 59.58 o 0 8 0 1273.16 1235.07 49.34 o 2 8 0 169.44 153.65 12.59 o 4 8 0 226.27 230.28 15.23 o 6 8 0 219.46 212.06 15.39 o -17 1 1 3008.95 2935.24 72.15 o -15 1 1 6825.64 6762.93 144.08 o -13 1 1 2.43 4.16 5.50 o -11 1 1 8578.89 8333.11 138.15 o -9 1 1 10306.79 10105.76 146.47 o -7 1 1 867.49 1150.76 15.69 o -5 1 1 6293.63 5819.51 71.15 o -3 1 1 20618.45 17072.85 223.89 o -1 1 1 2570.24 2350.81 67.73 o 1 1 1 42818.25 27277.21 3009.79 o 3 1 1 7414.15 7031.57 89.22 o 5 1 1 6799.67 7257.92 103.10 o 7 1 1 24567.46 23590.61 447.78 o 9 1 1 5874.08 5803.77 90.42 o 11 1 1 2195.77 2293.79 44.68 o 13 1 1 5650.72 5651.50 135.03 o 15 1 1 440.53 425.91 16.58 o -16 2 1 357.79 380.41 19.61 o -14 2 1 3423.93 3353.37 63.92 o -12 2 1 7062.28 6863.38 120.95 o -10 2 1 510.32 496.89 9.93 o -8 2 1 20336.94 18999.53 286.81 o -6 2 1 8665.36 8607.80 108.69 o -4 2 1 2231.64 2392.37 30.77 o -2 2 1 16344.87 15297.58 181.08 o 0 2 1 32892.80 28415.12 548.81 o 2 2 1 698.65 977.25 13.58 o 4 2 1 23716.09 22308.10 288.84 o 6 2 1 9810.38 9402.09 135.72 o 8 2 1 3579.91 3714.22 60.31 o 10 2 1 9037.72 8719.43 153.09 o 12 2 1 541.08 522.31 15.66 o 14 2 1 2171.63 2165.76 50.00 o -15 3 1 53.42 65.40 10.02 o -13 3 1 2.70 6.27 6.21 o -11 3 1 248.79 283.17 8.73 o -9 3 1 24.69 33.39 3.32 o -7 3 1 734.05 846.88 13.48 o -5 3 1 381.18 414.50 7.08 o -3 3 1 245.34 354.23 5.60 o -1 3 1 140.50 190.69 3.78 o 1 3 1 721.95 972.76 15.82 o 3 3 1 595.25 632.76 9.76 o 5 3 1 1119.21 1190.21 19.07 o 7 3 1 112.12 131.75 5.00 o 9 3 1 334.10 336.97 9.04 o 11 3 1 143.73 145.57 9.11 o 13 3 1 298.45 301.71 12.67 o 15 3 1 19.72 35.97 10.76 o -14 4 1 1048.73 1046.11 29.88 o -12 4 1 2609.85 2619.49 61.63 o -10 4 1 3.87 14.07 4.61 o -8 4 1 8414.71 8555.91 127.60 o -6 4 1 10072.07 10392.64 161.12 o -4 4 1 225.13 243.66 8.64 o -2 4 1 20154.05 20209.04 293.91 o 0 4 1 19444.44 19514.12 303.03 o 2 4 1 948.05 1010.45 15.90 o 4 4 1 14536.45 14846.16 234.30 o 6 4 1 1353.60 1405.57 29.26 o 8 4 1 2728.82 2642.60 52.09 o 10 4 1 2291.45 2279.67 50.21 o 12 4 1 104.06 121.14 15.15 o 14 4 1 626.34 628.01 22.22 o -13 5 1 96.49 95.13 9.15 o -11 5 1 3057.93 3063.11 71.60 o -9 5 1 6641.38 6835.65 166.20 o -7 5 1 240.32 260.52 12.83 o -5 5 1 9935.63 10304.67 171.80 o -3 5 1 10205.41 10390.86 161.39 o -1 5 1 1682.39 1777.32 29.71 o 1 5 1 15354.10 15502.91 235.42 o 3 5 1 3036.47 3250.70 52.55 o 5 5 1 2274.32 2357.69 49.42 o 7 5 1 7913.39 7773.92 165.20 o 9 5 1 1866.08 1854.14 41.35 o 11 5 1 1228.74 1231.26 31.25 o 13 5 1 2972.45 3051.79 78.21 o -12 6 1 322.44 309.78 17.38 o -10 6 1 125.42 110.02 9.45 o -8 6 1 141.91 148.67 11.38 o -6 6 1 237.46 242.51 9.34 o -4 6 1 21.43 24.19 3.90 o -2 6 1 144.74 131.92 6.97 o 0 6 1 23.73 16.37 4.20 o 2 6 1 133.21 128.84 7.78 o 4 6 1 168.43 179.91 10.29 o 6 6 1 132.83 132.36 9.17 o 8 6 1 20.04 16.24 6.48 o 10 6 1 296.68 310.63 13.70 o -9 7 1 1885.91 1902.14 52.62 o -7 7 1 131.35 132.05 16.32 o -5 7 1 2248.08 2297.08 61.52 o -3 7 1 2661.84 2713.06 72.10 o -1 7 1 523.23 532.29 17.61 o 1 7 1 4512.44 4625.84 121.36 o 3 7 1 790.72 810.02 24.16 o 5 7 1 892.79 915.64 29.87 o 7 7 1 2807.67 2761.83 73.80 o 9 7 1 703.36 673.72 25.39 o -6 8 1 2663.86 2642.31 79.07 o -4 8 1 125.36 110.90 9.37 o -2 8 1 3815.40 3859.27 102.42 o 0 8 1 1972.57 1930.39 58.41 o 2 8 1 425.35 393.66 17.58 o 4 8 1 3436.07 3360.31 99.24 o -18 0 2 1160.06 1226.83 68.46 o -16 0 2 1689.33 1674.58 49.07 o -14 0 2 7493.22 7494.37 200.27 o -12 0 2 870.82 1002.17 24.62 o -10 0 2 11019.82 10987.26 243.85 o -8 0 2 44389.24 37589.38 731.26 o -6 0 2 7395.37 7496.39 145.56 o 0 0 2 460.74 599.26 12.68 o 2 0 2 22772.04 20192.66 425.71 o 4 0 2 11990.51 11751.96 228.14 o 6 0 2 1728.59 2009.04 57.73 o 8 0 2 15414.92 14691.71 363.50 o 10 0 2 3138.79 3066.70 77.14 o 12 0 2 1887.10 1875.84 53.93 o 14 0 2 4454.80 4615.68 157.17 o -17 1 2 1264.52 1301.85 40.45 o -15 1 2 944.29 942.23 23.20 o -13 1 2 564.06 572.59 13.65 o -11 1 2 5551.77 5545.44 88.55 o -9 1 2 1694.78 1801.65 26.89 o -7 1 2 3629.87 3699.24 46.41 o -5 1 2 9908.65 9388.85 116.26 o -3 1 2 153.82 147.05 2.79 o -1 1 2 19992.57 17830.64 267.04 o 1 1 2 15544.26 14572.31 183.96 o 3 1 2 2732.93 2924.36 37.18 o 5 1 2 9952.02 10161.13 153.34 o 7 1 2 1650.03 1774.38 34.13 o 9 1 2 159.85 180.30 6.92 o 11 1 2 1088.91 1144.02 25.02 o 13 1 2 620.47 630.41 18.02 o 15 1 2 37.86 45.91 11.13 o -18 2 2 346.08 400.32 21.43 o -16 2 2 586.56 616.82 24.39 o -14 2 2 1906.36 1863.64 42.84 o -12 2 2 31.71 39.18 5.60 o -10 2 2 4281.66 4152.55 67.52 o -8 2 2 4273.38 4331.03 62.26 o -6 2 2 86.31 122.43 3.72 o -4 2 2 2433.87 2571.13 35.22 o -2 2 2 7323.83 7481.04 95.77 o 0 2 2 4029.85 4663.22 62.12 o 2 2 2 1253.55 1141.04 15.46 o 4 2 2 5235.18 5217.35 72.17 o 6 2 2 90.19 85.90 3.82 o 8 2 2 4624.78 4426.96 79.88 o 10 2 2 706.44 708.24 15.88 o 12 2 2 790.62 787.20 21.05 o 14 2 2 1017.34 997.43 32.12 o -17 3 2 5030.77 5025.92 140.00 o -15 3 2 2497.94 2542.18 72.54 o -13 3 2 3318.19 3284.71 73.86 o -11 3 2 13941.90 13685.37 307.77 o -9 3 2 1107.55 1126.89 18.09 o -7 3 2 8168.78 8317.29 122.25 o -5 3 2 11164.88 10929.13 169.97 o -3 3 2 210.11 267.58 4.17 o -1 3 2 23073.68 21752.62 305.50 o 1 3 2 33152.05 30981.47 474.97 o 3 3 2 783.70 743.00 12.28 o 5 3 2 26288.71 25052.85 430.49 o 7 3 2 9912.79 9959.23 146.20 o 9 3 2 449.83 463.08 12.76 o 11 3 2 4963.36 5034.49 104.45 o 13 3 2 1635.14 1648.99 39.08 o -16 4 2 278.17 287.81 18.10 o -14 4 2 1441.76 1432.40 38.75 o -12 4 2 688.46 684.03 18.30 o -10 4 2 948.40 1004.48 22.97 o -8 4 2 7001.85 7183.83 111.11 o -6 4 2 856.56 896.45 14.51 o -4 4 2 7677.58 7846.74 121.95 o -2 4 2 8073.99 8256.14 135.77 o 0 4 2 250.37 264.62 5.65 o 2 4 2 5582.34 5639.41 87.17 o 4 4 2 2446.18 2577.58 44.65 o 6 4 2 80.33 82.68 4.32 o 8 4 2 2545.33 2512.68 54.54 o 10 4 2 1139.53 1127.88 26.72 o 12 4 2 194.67 199.55 14.27 o -15 5 2 295.16 311.47 18.46 o -13 5 2 666.55 656.45 21.33 o -11 5 2 1114.29 1123.35 28.40 o -9 5 2 32.45 43.89 4.47 o -7 5 2 363.75 391.04 8.90 o -5 5 2 20.27 24.46 2.89 o -3 5 2 5.67 8.23 2.73 o -1 5 2 647.82 695.51 14.01 o 1 5 2 3375.07 3482.77 59.62 o 3 5 2 25.70 36.40 3.32 o 5 5 2 3150.75 3243.43 65.60 o 7 5 2 1874.42 1877.42 41.36 o 9 5 2 21.50 20.31 6.08 o 11 5 2 552.29 576.34 18.51 o -12 6 2 135.13 155.79 18.32 o -10 6 2 3196.11 3192.94 85.08 o -8 6 2 6959.42 7320.92 152.01 o -6 6 2 326.82 344.83 10.06 o -4 6 2 6209.64 6254.18 118.63 o -2 6 2 7894.85 8122.69 167.28 o 0 6 2 187.27 213.55 9.16 o 2 6 2 4030.84 4059.26 93.54 o 4 6 2 5514.46 5509.89 136.94 o 6 6 2 6.60 16.66 6.06 o 8 6 2 5610.63 5619.96 120.37 o 10 6 2 1967.03 1964.66 51.35 o -11 7 2 1525.34 1535.07 55.91 o -9 7 2 73.48 71.76 8.72 o -7 7 2 1353.19 1360.79 38.18 o -5 7 2 1995.87 2082.91 56.17 o -3 7 2 75.21 66.00 6.86 o -1 7 2 1300.70 1332.09 36.63 o 1 7 2 1926.08 1901.97 56.90 o 3 7 2 8.02 2.56 6.05 o 5 7 2 1552.45 1562.17 40.96 o 7 7 2 1010.21 1001.82 33.02 o -6 8 2 52.85 34.08 13.01 o -4 8 2 439.45 400.34 19.27 o -2 8 2 553.89 540.01 20.97 o 0 8 2 5.35 4.54 7.84 o 2 8 2 137.43 105.55 9.67 o 4 8 2 84.32 70.91 8.97 o -19 1 3 3204.81 3279.21 93.46 o -17 1 3 3452.77 3429.36 83.67 o -15 1 3 262.99 281.36 18.00 o -13 1 3 8786.71 8484.55 161.28 o -11 1 3 3606.55 3732.05 57.86 o -9 1 3 5612.73 5410.32 75.40 o -7 1 3 15121.39 14299.87 187.68 o -5 1 3 409.56 582.26 9.24 o -3 1 3 16174.95 15430.24 224.12 o -1 1 3 19123.63 18557.24 271.92 o 1 1 3 10626.41 10834.23 129.48 o 3 1 3 8912.69 9000.15 118.45 o 5 1 3 28136.77 26210.68 395.98 o 7 1 3 967.36 953.96 17.22 o 9 1 3 7418.54 7288.86 145.28 o 11 1 3 2540.65 2540.74 55.64 o 13 1 3 319.06 314.21 18.05 o -18 2 3 115.77 112.86 11.54 o -16 2 3 6313.28 6132.30 156.68 o -14 2 3 2942.79 2944.09 55.83 o -12 2 3 5677.17 5549.75 96.05 o -10 2 3 17522.74 16976.38 334.39 o -8 2 3 2998.32 3111.61 50.74 o -6 2 3 2722.08 2821.07 37.74 o -4 2 3 16572.95 15697.24 211.98 o -2 2 3 13006.02 13605.19 179.04 o 0 2 3 4997.18 4897.39 82.47 o 2 2 3 20828.34 20472.16 338.46 o 4 2 3 279.62 326.03 5.94 o 6 2 3 11516.85 11167.38 173.56 o 8 2 3 8799.47 8574.07 161.90 o 10 2 3 59.41 58.11 6.27 o 12 2 3 5061.64 5135.32 123.15 o -17 3 3 0.91 15.07 10.78 o -15 3 3 165.61 174.63 13.70 o -13 3 3 57.67 62.92 6.28 o -11 3 3 24.28 22.72 3.98 o -9 3 3 4.97 12.08 3.06 o -7 3 3 1.54 15.64 2.24 o -5 3 3 333.88 402.77 6.72 o -3 3 3 560.26 680.73 10.07 o -1 3 3 22.30 32.91 4.49 o 1 3 3 186.19 257.17 5.49 o 3 3 3 3.70 6.14 2.70 o 5 3 3 226.10 271.41 6.53 o 7 3 3 0.16 0.43 4.39 o 9 3 3 267.90 272.20 11.14 o 11 3 3 123.01 133.93 9.84 o 13 3 3 20.26 24.43 9.35 o -16 4 3 2678.09 2565.19 73.15 o -14 4 3 2237.87 2256.81 58.56 o -12 4 3 2072.50 2051.15 38.66 o -10 4 3 13081.45 12974.09 280.23 o -8 4 3 4284.10 4404.82 64.15 o -6 4 3 3420.31 3495.52 53.64 o -4 4 3 15287.97 15436.77 244.59 o -2 4 3 2702.01 2926.73 48.38 o 0 4 3 6092.67 6357.65 111.38 o 2 4 3 6351.43 6771.03 122.32 o 4 4 3 144.56 136.77 5.78 o 6 4 3 4619.63 4642.98 98.82 o 8 4 3 3183.22 3202.23 69.33 o 10 4 3 0.03 9.28 6.88 o 12 4 3 2219.75 2302.17 53.18 o -15 5 3 126.80 141.87 27.09 o -13 5 3 3834.29 3747.72 94.71 o -11 5 3 3303.81 3325.61 84.45 o -9 5 3 1356.37 1428.38 25.64 o -7 5 3 13115.30 13281.14 218.10 o -5 5 3 1513.05 1597.51 28.99 o -3 5 3 8507.63 8417.95 147.71 o -1 5 3 11562.93 11461.15 228.00 o 1 5 3 342.33 396.97 11.11 o 3 5 3 5201.41 5243.57 110.87 o 5 5 3 6702.55 6745.99 143.30 o 7 5 3 103.30 110.91 8.44 o 9 5 3 2682.34 2691.78 58.90 o 11 5 3 1710.01 1733.90 46.13 o -14 6 3 43.33 37.93 13.69 o -12 6 3 38.98 51.10 14.09 o -10 6 3 13.07 33.65 11.63 o -8 6 3 81.93 70.25 7.17 o -6 6 3 79.75 75.26 6.53 o -4 6 3 550.79 560.10 13.93 o -2 6 3 1.95 7.61 4.08 o 0 6 3 523.23 518.62 16.22 o 2 6 3 349.88 336.01 11.69 o 4 6 3 2.27 5.59 5.88 o 6 6 3 21.00 21.59 6.08 o 8 6 3 17.22 13.26 7.09 o -11 7 3 872.46 847.24 34.60 o -9 7 3 470.81 493.20 26.10 o -7 7 3 3434.15 3491.48 81.15 o -5 7 3 209.24 202.41 13.49 o -3 7 3 2700.68 2777.06 64.54 o -1 7 3 3480.15 3455.50 86.52 o 1 7 3 213.13 201.76 10.70 o 3 7 3 1577.64 1561.75 40.62 o 5 7 3 2592.91 2595.42 65.92 o 7 7 3 70.63 72.11 17.34 o -6 8 3 872.98 839.01 29.36 o -4 8 3 4684.45 4621.26 135.65 o -2 8 3 481.79 472.58 19.06 o 0 8 3 2623.01 2485.83 73.94 o 2 8 3 2554.32 2399.17 71.18 o -18 0 4 2809.48 2844.75 99.40 o -16 0 4 6883.07 6655.17 182.78 o -14 0 4 205.48 222.93 17.58 o -12 0 4 25270.01 23116.88 552.19 o -10 0 4 36632.23 31870.63 760.35 o -8 0 4 2862.88 3131.54 57.81 o -6 0 4 54797.74 42948.35 881.19 o -4 0 4 2405.08 2212.65 35.11 o -2 0 4 8732.62 8785.40 134.27 o 0 0 4 15307.77 14122.21 226.99 o 2 0 4 1928.29 2035.35 38.74 o 4 0 4 9512.87 9341.48 179.11 o 6 0 4 17729.46 17307.08 567.65 o 8 0 4 1181.72 1153.43 30.97 o 10 0 4 3707.69 3779.41 128.77 o 12 0 4 4711.01 4751.22 228.66 o -19 1 4 1043.87 1035.03 26.97 o -17 1 4 172.61 187.68 12.05 o -15 1 4 1591.89 1545.92 34.69 o -13 1 4 3179.49 3257.27 71.73 o -11 1 4 68.42 69.34 3.72 o 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