#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016408.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_2016408_Fobs loop_ _publ_author_name 'Lennartson, Anders' 'H\%akansson, Mikael' _publ_section_title ; Investigation of commercial sodium cacodylate trihydrate: penta-\m-aqua-disodium(I) bis(dimethylarsenate) and di-\m-aqua-bis[triaquasodium(I)] bis(dimethylarsenate) ; _journal_coeditor_code SF3063 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m13 _journal_page_last m16 _journal_volume 64 _journal_year 2008 _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 109.907 _cell_angle_gamma 90.000 _cell_length_a 11.5163 _cell_length_b 8.8378 _cell_length_c 19.6354 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file sf3063IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title II _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.83 _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 8 0 0 770.58 673.97 52.44 o 10 0 0 449.11 495.11 42.48 o 12 0 0 2663.63 2612.03 78.85 o 1 1 0 2698.95 2974.53 77.25 o 5 1 0 773.39 760.51 38.27 o 7 1 0 4851.07 4888.03 80.99 o 9 1 0 3598.80 3647.13 59.47 o 11 1 0 2154.70 2304.70 49.85 o 13 1 0 508.91 578.66 36.68 o 2 2 0 2391.63 2413.54 32.49 o 4 2 0 3563.21 3749.88 48.62 o 6 2 0 962.43 942.51 36.66 o 8 2 0 1008.16 1094.18 35.43 o 10 2 0 53.79 46.70 19.11 o 12 2 0 180.84 157.44 30.32 o 5 3 0 1788.03 1771.50 57.10 o 7 3 0 3461.87 3590.76 70.24 o 9 3 0 9602.17 9882.48 150.96 o 11 3 0 4092.56 4392.60 78.23 o 4 4 0 1186.27 1172.24 23.67 o 6 4 0 19462.50 19556.25 1202.25 o 8 4 0 5117.17 5067.67 155.42 o 10 4 0 635.07 631.17 34.17 o 12 4 0 3085.96 3016.23 56.49 o 1 5 0 530.56 506.19 13.68 o 3 5 0 1766.51 1711.07 25.45 o 5 5 0 66.36 65.99 15.18 o 7 5 0 402.06 417.28 24.45 o 9 5 0 655.40 610.52 32.06 o 11 5 0 613.09 582.56 53.02 o 0 6 0 2746.99 2696.17 54.13 o 2 6 0 2266.69 2178.14 47.06 o 4 6 0 3.97 40.33 17.85 o 6 6 0 1199.20 1170.12 35.63 o 8 6 0 163.75 170.70 19.17 o 10 6 0 15.95 20.59 23.75 o 1 7 0 8239.44 8348.78 148.15 o 3 7 0 15973.32 15895.77 274.67 o 5 7 0 848.52 854.87 22.26 o 7 7 0 1756.10 1778.10 66.69 o 9 7 0 4700.80 4737.08 111.02 o 0 8 0 11441.14 12011.77 603.36 o 2 8 0 5491.31 5486.05 115.24 o 4 8 0 466.15 451.19 17.48 o 6 8 0 5028.81 5505.71 180.63 o 8 8 0 802.35 815.96 26.01 o 1 9 0 28.22 20.22 8.59 o 3 9 0 10.41 13.50 10.83 o 5 9 0 216.42 202.82 13.80 o 7 9 0 36.63 30.40 7.10 o 0 10 0 6188.00 6342.31 295.83 o 2 10 0 942.76 950.17 35.64 o 4 10 0 532.09 493.96 70.79 o -13 1 1 2757.28 2790.51 111.90 o -11 1 1 5867.49 5958.59 97.66 o -9 1 1 1344.59 1352.91 38.49 o -7 1 1 2163.98 2015.55 43.39 o -1 1 1 2358.58 2480.13 30.75 o 5 1 1 6139.67 6711.65 53.87 o 7 1 1 22195.56 22269.48 247.45 o 9 1 1 5532.77 5589.00 72.23 o 11 1 1 90.13 73.82 21.26 o -12 2 1 3566.30 3540.61 107.66 o -10 2 1 413.34 405.66 30.35 o -8 2 1 8858.79 8882.02 224.97 o -6 2 1 3175.48 3356.37 40.39 o -4 2 1 1892.16 1855.70 59.05 o 2 2 1 6487.53 6434.31 195.54 o 8 2 1 3530.59 3321.45 49.06 o 10 2 1 3964.19 4106.68 71.50 o 12 2 1 2944.89 2952.94 59.32 o -11 3 1 4242.10 4413.35 73.45 o -9 3 1 4077.46 4075.73 52.63 o -7 3 1 5931.75 5854.40 67.93 o -3 3 1 37.47 57.10 9.44 o 1 3 1 118.82 131.99 6.78 o 3 3 1 1839.74 1840.31 26.75 o 5 3 1 15.74 32.72 12.15 o 7 3 1 6882.59 6839.82 113.88 o 9 3 1 3567.65 3584.41 51.27 o 11 3 1 136.50 144.58 28.77 o -12 4 1 86.28 71.25 19.53 o -10 4 1 91.43 72.34 21.13 o -8 4 1 1282.92 1309.22 35.11 o -6 4 1 391.39 358.08 21.10 o -4 4 1 4570.29 4589.52 51.53 o -2 4 1 3823.44 3939.50 56.39 o 0 4 1 1731.37 1725.63 29.39 o 2 4 1 425.44 464.87 14.31 o 4 4 1 6066.78 5965.73 151.01 o 6 4 1 3733.59 3676.33 41.77 o 8 4 1 80.67 73.76 20.74 o 10 4 1 381.46 369.06 30.20 o -11 5 1 8367.95 8579.96 176.63 o -9 5 1 2636.09 2712.80 44.31 o -7 5 1 3758.05 3764.92 97.34 o -5 5 1 16526.97 16044.02 267.19 o -3 5 1 16353.91 16113.67 273.79 o -1 5 1 151.37 166.78 21.76 o 1 5 1 11199.60 10498.54 298.90 o 3 5 1 2451.89 2455.58 36.35 o 5 5 1 394.70 373.43 22.34 o 7 5 1 5760.76 5447.99 285.89 o 9 5 1 7285.52 7455.92 107.09 o 11 5 1 688.43 711.14 39.52 o -10 6 1 215.37 214.10 23.57 o -8 6 1 3073.24 3027.28 119.77 o -6 6 1 3368.75 3242.05 48.51 o -4 6 1 1155.14 1165.45 38.51 o 2 6 1 16.13 24.99 8.45 o 4 6 1 16900.46 16967.78 298.99 o 6 6 1 9563.55 9609.79 293.30 o 8 6 1 198.94 204.10 21.20 o 10 6 1 668.26 633.94 29.87 o -9 7 1 7.90 17.92 23.99 o -7 7 1 110.88 110.16 19.57 o -5 7 1 356.40 329.56 16.47 o -3 7 1 1812.77 1741.52 38.71 o -1 7 1 12.68 19.91 10.24 o 1 7 1 3081.84 3066.14 60.80 o 3 7 1 340.21 335.44 19.93 o 5 7 1 345.17 341.02 15.29 o 7 7 1 474.36 497.12 18.10 o -8 8 1 1108.65 1087.08 28.76 o -6 8 1 329.41 354.82 20.26 o -4 8 1 815.25 821.29 22.27 o -2 8 1 5278.36 5305.14 118.55 o 0 8 1 3696.18 3752.20 48.04 o 2 8 1 75.47 76.42 9.61 o 4 8 1 3742.81 3480.34 240.23 o 6 8 1 2166.49 2294.51 106.96 o 8 8 1 14.62 17.90 10.15 o -7 9 1 707.79 702.14 23.09 o -5 9 1 5536.28 5676.82 54.36 o -3 9 1 4461.72 4720.20 68.15 o -1 9 1 166.14 176.35 15.08 o 1 9 1 2164.64 2220.59 63.94 o 3 9 1 3089.44 3259.26 84.27 o 5 9 1 5.25 13.53 35.04 o -4 10 1 965.57 932.92 21.81 o -2 10 1 3533.60 3625.94 50.53 o 0 10 1 1830.84 1812.88 46.05 o 2 10 1 18.87 19.84 17.75 o 4 10 1 2152.41 2088.19 60.16 o -12 0 2 87.47 102.11 33.42 o -10 0 2 8683.45 8603.54 452.79 o -8 0 2 3865.71 4070.91 81.90 o -6 0 2 75.73 89.36 27.42 o -4 0 2 5853.94 5444.30 94.01 o 0 0 2 40.87 76.94 17.60 o 6 0 2 10657.32 10416.24 165.70 o 8 0 2 64.43 74.60 29.66 o 10 0 2 6000.68 6354.97 235.53 o 12 0 2 3182.15 3125.11 82.06 o -13 1 2 1307.67 1198.01 48.48 o -11 1 2 3196.53 3272.08 59.81 o -9 1 2 349.33 417.47 31.73 o -7 1 2 19136.69 18754.66 351.84 o -3 1 2 2487.60 2562.18 36.94 o 3 1 2 2784.59 2593.28 29.81 o 5 1 2 4176.43 4489.59 79.95 o 7 1 2 4946.82 4829.98 59.61 o 9 1 2 1188.64 1168.35 38.03 o 11 1 2 18.52 23.42 29.33 o -12 2 2 36.55 41.74 20.16 o -10 2 2 16.34 38.77 21.71 o -8 2 2 220.88 201.33 23.26 o -6 2 2 38.34 45.39 14.96 o -4 2 2 481.71 436.45 14.97 o -2 2 2 751.13 728.87 23.83 o 0 2 2 3225.80 3270.54 185.92 o 2 2 2 1974.59 1965.94 16.23 o 4 2 2 7069.17 7194.54 104.58 o 6 2 2 1211.21 1202.63 29.36 o 8 2 2 45.71 53.71 18.99 o 10 2 2 86.13 113.82 23.30 o 12 2 2 140.68 126.10 26.65 o -11 3 2 5672.08 5484.61 233.42 o -9 3 2 3.33 30.19 38.66 o -7 3 2 29966.63 26839.50 481.97 o -3 3 2 809.53 724.55 15.13 o 1 3 2 5049.18 4639.02 126.45 o 3 3 2 73.59 84.34 10.61 o 5 3 2 836.28 832.76 22.73 o 7 3 2 6684.90 6749.57 76.92 o 9 3 2 3368.61 3518.88 65.38 o 11 3 2 484.81 454.54 32.31 o -12 4 2 420.68 359.63 33.67 o -10 4 2 3308.52 3265.62 66.45 o -8 4 2 15789.44 15706.65 200.58 o -6 4 2 236.79 225.74 17.41 o 0 4 2 6450.31 7338.89 195.18 o 4 4 2 19602.80 19638.21 257.15 o 6 4 2 8323.90 8213.52 165.96 o 8 4 2 14.78 34.99 20.64 o 10 4 2 3643.91 3732.94 86.93 o -11 5 2 583.42 561.25 34.89 o -9 5 2 26.95 34.86 16.82 o -7 5 2 1865.75 1860.17 33.79 o -5 5 2 8210.96 7889.47 266.47 o -3 5 2 3625.38 3650.02 55.34 o -1 5 2 1503.85 1472.06 67.50 o 1 5 2 8089.28 8227.14 96.93 o 3 5 2 686.52 689.37 24.11 o 5 5 2 1701.48 1636.84 57.47 o 7 5 2 1297.22 1283.49 30.33 o 9 5 2 157.56 156.43 22.69 o 11 5 2 8.13 18.38 31.69 o -10 6 2 191.89 176.37 22.03 o -8 6 2 4028.03 4099.97 54.52 o -6 6 2 591.77 575.02 23.20 o -4 6 2 5944.91 6129.55 71.04 o -2 6 2 4246.22 4116.93 128.88 o 0 6 2 74.41 86.96 10.56 o 2 6 2 1603.24 1526.46 53.59 o 4 6 2 3298.41 3426.15 150.08 o 6 6 2 1695.08 1691.13 35.23 o 8 6 2 60.55 61.82 17.16 o 10 6 2 328.42 317.88 56.28 o -9 7 2 165.42 158.30 20.84 o -7 7 2 10008.12 9705.54 192.03 o -5 7 2 17731.19 17479.24 203.93 o -3 7 2 2045.74 1950.67 62.68 o -1 7 2 10907.98 10738.09 293.22 o 1 7 2 8928.26 9081.82 118.68 o 3 7 2 243.81 232.07 33.97 o 5 7 2 2721.20 2741.11 46.29 o 7 7 2 2484.23 2661.99 59.96 o 9 7 2 869.27 837.66 130.48 o -8 8 2 3567.08 3448.17 76.91 o -6 8 2 52.31 61.07 12.56 o -4 8 2 5029.37 4772.58 252.50 o -2 8 2 3631.66 3539.70 74.85 o 0 8 2 259.56 250.64 14.83 o 2 8 2 1981.04 1953.53 65.04 o 4 8 2 9116.18 8447.71 147.53 o 6 8 2 3389.72 3309.27 219.09 o 8 8 2 69.52 51.85 9.90 o -7 9 2 164.01 160.55 17.62 o -5 9 2 32.94 43.51 13.29 o -3 9 2 0.16 17.85 13.33 o -1 9 2 18.33 21.96 8.63 o 1 9 2 9.48 20.26 6.72 o 3 9 2 91.56 83.97 25.65 o 5 9 2 31.60 26.55 17.94 o -4 10 2 1185.36 1177.22 27.07 o -2 10 2 2528.49 2721.13 49.73 o 0 10 2 15.82 17.90 6.57 o 2 10 2 1499.91 1271.25 68.67 o 4 10 2 1440.14 1326.75 106.23 o -13 1 3 2444.75 2397.25 104.66 o -11 1 3 10.36 31.62 46.53 o -9 1 3 7024.02 6820.75 218.38 o -7 1 3 18591.22 18050.72 199.20 o -5 1 3 6846.61 6884.35 117.23 o -3 1 3 4937.59 4999.43 47.35 o 3 1 3 1177.39 1370.73 31.71 o 5 1 3 5847.40 6251.46 79.23 o 7 1 3 508.71 459.52 27.40 o 9 1 3 129.03 132.62 29.90 o 11 1 3 1158.92 1196.32 40.69 o -12 2 3 4139.02 4283.26 61.19 o -10 2 3 15992.71 15820.06 194.46 o -8 2 3 7002.00 6953.19 247.08 o -6 2 3 2531.20 2543.78 69.84 o 6 2 3 1062.03 994.69 27.33 o 8 2 3 6522.91 6713.17 79.59 o 10 2 3 8755.68 9265.80 124.69 o 12 2 3 1134.24 1053.32 41.95 o -13 3 3 148.67 107.54 25.16 o -11 3 3 253.69 252.37 31.98 o -9 3 3 399.90 405.25 29.07 o -7 3 3 13327.68 12903.07 261.90 o -5 3 3 4780.34 4408.09 162.30 o -3 3 3 8034.45 8224.96 116.79 o 1 3 3 3319.22 3043.48 190.06 o 3 3 3 20.33 21.30 7.29 o 5 3 3 3275.21 3285.57 51.42 o 7 3 3 452.94 433.88 25.07 o 9 3 3 338.87 353.16 29.20 o 11 3 3 797.76 724.91 36.79 o -12 4 3 139.15 141.32 26.45 o -10 4 3 576.21 580.36 34.75 o -8 4 3 562.01 592.99 26.78 o -6 4 3 860.75 897.89 25.06 o -4 4 3 327.41 330.71 20.18 o -2 4 3 1741.77 1800.02 26.61 o 0 4 3 135.14 146.45 9.68 o 2 4 3 1051.02 1122.36 36.83 o 4 4 3 741.55 725.61 19.14 o 6 4 3 9.55 18.52 22.21 o 8 4 3 21.16 34.02 18.65 o 10 4 3 204.50 224.34 29.96 o -11 5 3 154.48 141.14 23.90 o -9 5 3 4469.48 4336.01 109.41 o -7 5 3 15441.49 15594.91 295.57 o -5 5 3 14759.94 14525.33 171.65 o -3 5 3 946.61 985.10 17.68 o 3 5 3 2619.69 2611.15 72.48 o 5 5 3 5841.77 5726.97 63.92 o 7 5 3 1948.69 1987.55 50.21 o 9 5 3 152.67 167.84 26.58 o -10 6 3 4035.03 3751.79 225.26 o -8 6 3 1698.97 1768.77 36.05 o -6 6 3 301.23 310.39 24.02 o -4 6 3 5736.73 5742.43 83.58 o -2 6 3 5184.23 4692.31 149.18 o 0 6 3 2665.62 2616.50 55.81 o 4 6 3 9610.16 9694.88 265.55 o 6 6 3 605.37 564.33 16.23 o 8 6 3 2045.75 2188.44 45.73 o 10 6 3 1704.90 1659.38 55.53 o -9 7 3 603.99 578.24 26.99 o -7 7 3 320.39 299.95 31.49 o -5 7 3 66.13 61.72 15.94 o -3 7 3 13.44 23.88 15.37 o -1 7 3 861.10 783.98 17.10 o 1 7 3 257.12 264.53 26.24 o 3 7 3 22.48 26.09 25.15 o 5 7 3 97.88 96.59 32.92 o 7 7 3 160.59 159.53 12.32 o 9 7 3 2.94 13.38 20.53 o -8 8 3 184.05 190.75 24.21 o -6 8 3 9.78 31.91 18.16 o -4 8 3 926.44 945.51 23.97 o -2 8 3 723.62 709.37 20.15 o 0 8 3 1108.21 1079.93 23.91 o 2 8 3 4163.54 3726.23 459.04 o 4 8 3 947.57 900.07 71.98 o 6 8 3 53.82 49.78 30.07 o -7 9 3 7883.70 7892.22 150.27 o -5 9 3 3301.73 3376.92 104.55 o -3 9 3 1696.71 1713.27 71.04 o -1 9 3 10821.42 11188.55 147.49 o 1 9 3 4466.61 4482.03 209.71 o 3 9 3 77.72 35.28 20.94 o 5 9 3 2408.78 2350.14 65.75 o -4 10 3 1685.74 1666.70 62.23 o -2 10 3 31.48 30.34 9.66 o 0 10 3 560.29 589.37 37.99 o 2 10 3 1379.47 1330.91 50.55 o -12 0 4 19685.50 20497.80 450.57 o -10 0 4 11061.42 11428.85 469.94 o -8 0 4 2190.75 1930.92 256.05 o -6 0 4 6929.32 6786.05 135.46 o -4 0 4 4066.10 3823.91 73.06 o -2 0 4 26.18 50.43 10.36 o 2 0 4 6111.46 6214.72 97.40 o 4 0 4 790.84 682.02 27.53 o 6 0 4 2722.44 2669.90 52.71 o 8 0 4 14365.13 14194.72 118.77 o 10 0 4 6311.29 6589.27 308.73 o 12 0 4 49.52 57.64 31.55 o -13 1 4 1213.07 1083.88 54.98 o -11 1 4 452.17 418.33 33.26 o -9 1 4 11511.48 11236.03 138.64 o -7 1 4 7843.88 8205.64 140.45 o -5 1 4 11707.85 11379.79 126.91 o 3 1 4 8573.66 8452.71 166.50 o 5 1 4 12996.24 12655.59 177.11 o 7 1 4 151.57 147.93 20.78 o 9 1 4 1639.66 1653.05 42.61 o 11 1 4 2840.49 2895.36 58.51 o -12 2 4 420.93 433.42 38.45 o -10 2 4 936.31 961.33 39.07 o -8 2 4 78.50 102.63 22.07 o -6 2 4 4955.51 5040.04 127.66 o -4 2 4 8.84 16.52 9.34 o -2 2 4 6534.92 6487.36 255.67 o 0 2 4 79.14 84.89 5.26 o 2 2 4 646.18 652.77 13.18 o 4 2 4 118.90 99.26 12.74 o 6 2 4 755.83 809.00 28.53 o 8 2 4 20.82 24.69 19.07 o 10 2 4 84.88 95.41 25.13 o -13 3 4 2188.71 2201.83 51.29 o -11 3 4 390.87 413.72 32.84 o -9 3 4 13268.48 11861.66 259.64 o -7 3 4 9392.33 9618.99 102.56 o -5 3 4 4782.41 4678.82 82.18 o 1 3 4 2576.68 2394.77 48.37 o 3 3 4 121.45 91.05 11.10 o 5 3 4 7740.40 7792.17 228.70 o 7 3 4 4055.25 3938.70 75.54 o 9 3 4 2010.55 1993.33 49.93 o 11 3 4 5126.77 4974.71 94.22 o -12 4 4 8274.90 8321.96 122.46 o -10 4 4 7980.69 7967.36 138.04 o -8 4 4 130.69 124.69 21.35 o -4 4 4 3203.25 3311.74 64.38 o -2 4 4 1154.35 1288.63 21.48 o 0 4 4 3005.27 3523.35 71.99 o 2 4 4 10643.98 10296.29 451.18 o 4 4 4 3920.52 3760.93 73.77 o 6 4 4 4025.52 3909.98 66.62 o 8 4 4 14318.81 14477.23 370.70 o 10 4 4 3786.20 3764.49 102.98 o -11 5 4 353.85 360.76 29.25 o -9 5 4 1757.86 1807.55 42.88 o -7 5 4 878.70 841.52 30.16 o -5 5 4 201.65 213.75 20.29 o -3 5 4 4837.23 5023.54 56.09 o -1 5 4 9799.94 10313.96 154.91 o 1 5 4 1476.72 1499.07 55.88 o 3 5 4 3967.91 3835.69 71.62 o 5 5 4 3757.76 3843.67 77.22 o 7 5 4 9.34 23.23 24.47 o 9 5 4 841.27 844.50 29.12 o -10 6 4 1345.33 1323.44 42.63 o -8 6 4 220.65 211.79 23.24 o -6 6 4 3846.95 3715.32 54.95 o -4 6 4 232.69 228.22 15.52 o -2 6 4 937.50 961.95 21.07 o 0 6 4 839.81 834.06 34.74 o 2 6 4 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