#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018069.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_2018069_Fobs loop_ _publ_author_name 'Wei, Jia-Jia' 'Zhang, Na' 'Wang, Yu-Ling' 'Liu, Qing-Yan' _publ_section_title ; Poly[tetra-\m~2~-L-lactato-indium(III)sodium(I)] ; _journal_coeditor_code LG3055 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m145 _journal_page_last m148 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.4744 _cell_length_b 9.5803 _cell_length_c 19.1445 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.7315 _[local]_cod_data_source_file lg3055Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 290.17 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 4286.99 4632.05 104.81 o 4 0 0 10103.39 9309.75 210.40 o 6 0 0 35010.20 36111.84 682.27 o 8 0 0 7704.89 7454.06 229.26 o 10 0 0 5270.02 5331.46 207.99 o 1 1 0 29441.05 30260.52 343.04 o 2 1 0 13037.84 13418.86 176.87 o 3 1 0 7422.89 7121.33 138.92 o 4 1 0 233.24 236.69 21.91 o 5 1 0 5989.29 5779.79 158.60 o 6 1 0 36.67 44.06 27.82 o 7 1 0 6640.04 6622.69 142.45 o 8 1 0 1.95 12.70 21.72 o 9 1 0 5750.26 5729.33 145.00 o 10 1 0 29.26 30.20 27.01 o 11 1 0 1243.15 1164.56 112.13 o 12 1 0 22.93 -28.35 28.35 o 0 2 0 32527.21 34097.44 404.97 o 1 2 0 934.03 998.00 20.76 o 2 2 0 11827.63 11399.37 111.52 o 3 2 0 1647.28 1683.30 33.15 o 4 2 0 15336.28 14782.38 174.44 o 5 2 0 12.04 12.16 11.71 o 6 2 0 15033.53 14474.33 231.21 o 7 2 0 1007.84 916.24 64.22 o 8 2 0 6104.49 6050.45 117.47 o 9 2 0 4.94 -18.20 20.13 o 10 2 0 2374.59 2282.20 97.67 o 11 2 0 15.20 -22.41 22.41 o 12 2 0 2117.23 2293.03 227.32 o 1 3 0 1551.91 1654.00 31.11 o 2 3 0 6336.82 7091.69 80.99 o 3 3 0 15293.11 15447.04 153.35 o 4 3 0 1178.57 1247.06 32.83 o 5 3 0 8283.95 8308.49 139.74 o 6 3 0 1576.61 1507.53 49.78 o 7 3 0 3721.98 3609.54 83.23 o 8 3 0 0.69 30.85 38.32 o 9 3 0 2685.31 2773.32 103.76 o 10 3 0 32.19 32.10 24.91 o 11 3 0 812.96 899.91 74.65 o 12 3 0 34.64 -34.62 43.84 o 0 4 0 17060.01 17351.71 236.46 o 1 4 0 16.62 21.77 8.77 o 2 4 0 26880.20 27644.92 252.39 o 3 4 0 1455.14 1557.78 54.75 o 4 4 0 25809.04 26020.79 248.73 o 5 4 0 128.65 148.47 17.75 o 6 4 0 4031.45 3887.53 82.27 o 7 4 0 179.33 192.94 33.12 o 8 4 0 7472.34 7768.34 180.16 o 9 4 0 0.57 -15.86 20.63 o 10 4 0 1489.65 1609.72 140.90 o 11 4 0 13.25 0.37 27.93 o 1 5 0 9221.19 9499.33 109.72 o 2 5 0 1458.63 1500.87 36.45 o 3 5 0 491.09 535.10 24.75 o 4 5 0 61.61 53.74 14.79 o 5 5 0 1636.39 1742.23 65.13 o 6 5 0 4.36 -17.90 18.45 o 7 5 0 1183.80 1175.26 94.09 o 8 5 0 2.83 -2.13 19.31 o 9 5 0 653.74 748.48 64.42 o 10 5 0 11.35 6.48 23.23 o 11 5 0 578.52 508.34 71.53 o 0 6 0 49.72 115.70 22.53 o 1 6 0 21.28 12.27 12.43 o 2 6 0 4506.27 4560.24 72.71 o 3 6 0 321.18 374.24 23.20 o 4 6 0 6456.15 6474.56 117.08 o 5 6 0 28.89 27.71 23.49 o 6 6 0 14.87 36.73 18.34 o 7 6 0 162.15 192.66 50.04 o 8 6 0 1440.43 1418.95 77.54 o 9 6 0 47.68 67.91 30.16 o 10 6 0 723.99 651.45 68.04 o 1 7 0 76.13 143.25 19.13 o 2 7 0 24.63 5.86 13.69 o 3 7 0 3.13 28.02 17.49 o 4 7 0 155.37 174.98 35.99 o 5 7 0 2558.41 2537.57 75.14 o 6 7 0 546.54 543.82 41.64 o 7 7 0 53.86 44.74 38.13 o 8 7 0 51.28 49.23 26.72 o 9 7 0 59.63 38.05 47.97 o 10 7 0 115.39 157.45 44.91 o 0 8 0 871.12 811.50 91.72 o 1 8 0 592.71 675.08 103.50 o 2 8 0 1003.21 1035.91 49.21 o 3 8 0 95.88 95.26 57.69 o 4 8 0 4334.25 4226.09 141.72 o 5 8 0 448.72 417.83 37.98 o 6 8 0 2.34 1.87 18.47 o 7 8 0 3.06 7.47 24.42 o 8 8 0 170.35 118.34 36.07 o 9 8 0 36.54 -7.23 60.29 o 1 9 0 635.84 720.09 43.64 o 2 9 0 636.89 580.44 41.34 o 3 9 0 117.21 101.78 23.14 o 4 9 0 2.52 50.56 21.24 o 5 9 0 239.09 317.83 45.52 o 6 9 0 46.76 38.90 22.32 o 7 9 0 22.29 7.16 19.62 o 8 9 0 17.70 13.15 27.53 o 0 10 0 32.29 63.90 43.32 o 1 10 0 56.67 56.29 60.07 o 2 10 0 237.84 264.66 33.24 o 3 10 0 92.80 43.57 45.74 o 4 10 0 412.43 470.26 43.44 o 5 10 0 19.92 33.31 22.45 o 6 10 0 256.02 273.87 38.08 o 7 10 0 52.88 63.68 27.01 o 1 11 0 759.71 803.13 170.61 o 2 11 0 63.23 36.79 28.20 o 3 11 0 369.42 480.96 55.71 o 4 11 0 74.35 39.67 23.41 o 5 11 0 948.10 1041.31 109.11 o 6 11 0 99.16 60.97 28.15 o 0 12 0 98.58 267.07 68.30 o 1 12 0 1.26 -13.46 32.21 o 2 12 0 678.55 908.22 118.59 o 3 12 0 17.87 22.71 36.17 o 4 12 0 957.27 1110.47 111.53 o 1 0 1 15.08 13.68 3.92 o 2 0 1 572.17 536.48 25.92 o 3 0 1 3.04 9.22 13.09 o 4 0 1 406.43 420.71 29.50 o 5 0 1 139.53 181.55 23.41 o 6 0 1 768.51 790.01 44.75 o 7 0 1 50.30 86.25 24.75 o 8 0 1 511.66 548.25 46.13 o 9 0 1 35.45 54.40 43.62 o 10 0 1 169.96 182.18 37.64 o 11 0 1 120.91 137.97 54.43 o -12 1 1 98.47 102.48 39.82 o -11 1 1 193.81 268.91 76.31 o -10 1 1 376.61 530.78 78.29 o -9 1 1 41.07 10.15 23.84 o -8 1 1 175.93 194.63 34.35 o -7 1 1 4.18 0.90 19.97 o -6 1 1 307.71 351.65 33.42 o -5 1 1 1575.49 1653.21 55.08 o -4 1 1 1904.71 2077.19 46.42 o -3 1 1 367.66 458.21 20.95 o -2 1 1 1102.27 1110.31 24.85 o -1 1 1 2404.96 2326.81 33.24 o 0 1 1 1113.30 1120.08 24.08 o 1 1 1 2445.91 2372.43 33.72 o 2 1 1 1167.73 1180.80 32.90 o 3 1 1 417.37 500.20 37.38 o 4 1 1 1888.30 1971.53 77.08 o 5 1 1 1598.86 1697.29 56.96 o 6 1 1 345.03 284.08 30.73 o 7 1 1 7.99 13.54 21.87 o 8 1 1 170.96 143.66 32.04 o 9 1 1 49.90 62.58 26.46 o 10 1 1 347.61 362.69 104.60 o 11 1 1 194.41 149.68 57.19 o 12 1 1 88.46 114.63 54.09 o -12 2 1 79.36 58.86 36.54 o -11 2 1 59.40 41.43 31.99 o -10 2 1 900.09 894.57 67.17 o -9 2 1 500.34 594.49 99.69 o -8 2 1 76.05 139.21 32.85 o -7 2 1 405.60 446.30 32.60 o -6 2 1 363.62 325.46 26.35 o -5 2 1 538.74 556.79 31.92 o -4 2 1 4384.85 4569.49 65.62 o -3 2 1 3995.04 4116.36 62.56 o -2 2 1 2876.57 2965.15 40.20 o -1 2 1 448.40 439.02 18.37 o 0 2 1 6324.41 6158.53 63.58 o 1 2 1 399.99 400.63 14.57 o 2 2 1 2794.74 2907.75 42.18 o 3 2 1 3852.01 3885.82 54.95 o 4 2 1 4457.34 4517.05 96.20 o 5 2 1 505.58 537.44 34.04 o 6 2 1 310.52 342.73 33.70 o 7 2 1 463.44 442.57 40.62 o 8 2 1 106.17 79.57 21.69 o 9 2 1 495.14 534.67 40.31 o 10 2 1 930.75 822.08 64.46 o 11 2 1 50.14 38.09 28.10 o 12 2 1 58.88 81.01 43.97 o -12 3 1 648.63 711.64 107.14 o -11 3 1 1246.60 1258.42 135.51 o -10 3 1 670.02 607.90 89.35 o -9 3 1 820.76 976.78 67.44 o -8 3 1 191.33 100.73 29.76 o -7 3 1 1583.52 1512.56 70.49 o -6 3 1 3610.03 3450.09 89.85 o -5 3 1 7417.73 7206.70 96.95 o -4 3 1 3962.13 4003.66 60.86 o -3 3 1 4288.90 4180.93 81.24 o -2 3 1 1740.32 1776.57 32.47 o -1 3 1 3062.53 3086.09 43.44 o 0 3 1 3832.00 3934.32 51.11 o 1 3 1 2921.46 3081.50 44.98 o 2 3 1 1580.55 1548.04 41.89 o 3 3 1 4382.23 4254.87 60.73 o 4 3 1 3881.86 3854.29 61.42 o 5 3 1 7409.59 7269.81 134.53 o 6 3 1 3697.97 3511.83 92.80 o 7 3 1 1646.85 1611.06 62.98 o 8 3 1 137.62 170.02 25.94 o 9 3 1 863.49 846.15 62.11 o 10 3 1 677.19 667.38 60.95 o 11 3 1 1231.28 1344.40 85.39 o 12 3 1 652.56 672.36 103.86 o -11 4 1 246.49 211.58 83.45 o -10 4 1 854.22 899.72 72.42 o -9 4 1 426.32 361.91 48.21 o -8 4 1 1491.59 1505.49 103.56 o -7 4 1 407.88 453.26 72.82 o -6 4 1 836.10 877.06 42.36 o -5 4 1 540.31 553.87 32.53 o -4 4 1 6968.86 7064.92 138.22 o -3 4 1 2529.97 2624.42 46.23 o -2 4 1 12529.55 12511.56 129.47 o -1 4 1 227.25 207.86 13.59 o 0 4 1 2522.24 2745.29 44.75 o 1 4 1 232.23 205.96 14.54 o 2 4 1 12471.57 12627.20 132.94 o 3 4 1 2524.64 2707.51 49.40 o 4 4 1 6855.78 6742.09 95.21 o 5 4 1 583.14 576.94 28.10 o 6 4 1 796.26 767.50 65.07 o 7 4 1 413.84 487.17 83.97 o 8 4 1 1469.71 1488.34 77.12 o 9 4 1 439.24 489.49 67.99 o 10 4 1 794.28 823.04 68.44 o 11 4 1 269.38 137.58 67.99 o 12 4 1 323.51 429.67 96.54 o -11 5 1 1092.26 1022.12 108.64 o -10 5 1 338.98 251.06 47.22 o -9 5 1 885.62 1028.36 171.77 o -8 5 1 539.47 513.69 52.06 o -7 5 1 3546.59 3387.98 90.22 o -6 5 1 2314.48 2234.42 68.94 o -5 5 1 5790.29 5845.66 109.75 o -4 5 1 4284.06 4345.62 87.99 o -3 5 1 9870.49 9581.56 112.89 o -2 5 1 2123.57 2063.11 42.14 o -1 5 1 3828.30 3759.36 58.97 o 0 5 1 4465.41 4505.93 66.19 o 1 5 1 3733.73 3635.38 58.20 o 2 5 1 2153.74 2192.96 46.89 o 3 5 1 9887.24 9815.98 117.89 o 4 5 1 4443.39 4435.91 73.39 o 5 5 1 5911.89 5684.50 88.07 o 6 5 1 2217.10 2135.58 79.75 o 7 5 1 3368.77 3397.13 151.92 o 8 5 1 511.40 517.17 137.11 o 9 5 1 904.64 937.32 70.59 o 10 5 1 374.04 418.94 68.77 o 11 5 1 1114.26 1100.40 86.07 o -10 6 1 911.14 1010.85 79.85 o -9 6 1 395.65 271.96 44.96 o -8 6 1 1717.55 1811.70 138.79 o -7 6 1 1682.28 1635.66 65.51 o -6 6 1 3464.14 3524.30 78.17 o -5 6 1 2028.13 2012.58 63.95 o -4 6 1 4578.81 4453.80 121.75 o -3 6 1 1641.99 1542.52 56.77 o -2 6 1 11854.47 11518.61 133.34 o -1 6 1 3106.73 2924.84 55.30 o 0 6 1 1965.95 1916.15 44.66 o 1 6 1 3143.04 3104.32 74.11 o 2 6 1 11807.42 11473.43 134.77 o 3 6 1 1829.46 1747.04 58.95 o 4 6 1 4385.48 4338.64 130.38 o 5 6 1 2044.54 2010.52 64.98 o 6 6 1 3679.36 3628.78 109.76 o 7 6 1 1594.28 1501.30 105.93 o 8 6 1 1735.68 1828.75 87.86 o 9 6 1 407.17 402.97 54.57 o 10 6 1 849.83 939.61 79.13 o -10 7 1 650.49 674.20 73.19 o -9 7 1 1535.92 1574.97 90.46 o -8 7 1 1550.44 1850.89 92.05 o -7 7 1 3471.86 3481.77 135.64 o -6 7 1 2005.59 2001.65 97.09 o -5 7 1 4583.13 4552.70 102.93 o -4 7 1 2130.89 2033.70 65.31 o -3 7 1 5389.44 5259.80 104.28 o -2 7 1 3488.53 3391.54 80.18 o -1 7 1 9816.39 9706.37 123.45 o 0 7 1 4281.61 4355.92 74.99 o 1 7 1 9963.57 9834.50 125.24 o 2 7 1 3505.96 3428.76 87.08 o 3 7 1 5324.28 4996.05 101.10 o 4 7 1 2167.01 2104.28 66.20 o 5 7 1 4520.26 4612.87 103.70 o 6 7 1 1904.68 1857.13 67.19 o 7 7 1 3694.01 3800.75 122.66 o 8 7 1 1506.96 1659.33 88.54 o 9 7 1 1530.50 1562.86 94.01 o 10 7 1 684.98 725.17 76.31 o -9 8 1 338.70 398.18 59.04 o -8 8 1 988.68 1200.41 83.98 o -7 8 1 470.01 481.68 38.01 o -6 8 1 3594.68 3716.82 99.84 o -5 8 1 1164.66 1154.49 54.62 o -4 8 1 1546.39 1524.10 66.38 o -3 8 1 496.31 488.14 37.26 o -2 8 1 3239.19 3268.33 83.21 o -1 8 1 1276.29 1326.53 53.81 o 0 8 1 7090.02 6962.89 104.32 o 1 8 1 1270.74 1311.27 43.85 o 2 8 1 3222.18 3138.42 151.80 o 3 8 1 508.39 573.85 57.65 o 4 8 1 1383.78 1304.77 55.48 o 5 8 1 1171.57 1116.24 52.98 o 6 8 1 3642.62 3530.03 96.82 o 7 8 1 441.45 392.93 50.28 o 8 8 1 1035.87 1117.38 81.72 o 9 8 1 365.02 415.53 57.74 o -8 9 1 897.40 830.16 76.03 o -7 9 1 2507.78 2535.71 89.02 o -6 9 1 660.33 610.87 47.92 o -5 9 1 2758.38 2893.39 88.00 o -4 9 1 1494.97 1503.08 74.31 o -3 9 1 3129.89 3016.80 84.93 o -2 9 1 2303.91 2270.75 72.67 o -1 9 1 5068.40 5112.92 109.94 o 0 9 1 2360.54 2409.55 78.58 o 1 9 1 5144.09 5181.40 131.10 o 2 9 1 2326.52 2335.19 73.91 o 3 9 1 3104.44 2885.58 83.41 o 4 9 1 1437.96 1495.17 62.50 o 5 9 1 2738.42 2707.37 108.38 o 6 9 1 691.54 741.08 51.66 o 7 9 1 2468.60 2532.72 107.05 o 8 9 1 880.81 894.02 79.39 o -7 10 1 496.09 434.46 41.48 o -6 10 1 3478.45 3339.09 89.61 o -5 10 1 833.15 869.66 81.05 o -4 10 1 1067.29 1031.00 57.83 o -3 10 1 740.21 760.71 54.26 o -2 10 1 2143.77 2173.12 74.82 o -1 10 1 1126.97 1160.80 71.39 o 0 10 1 3540.19 3398.40 116.08 o 1 10 1 1139.12 1007.35 68.13 o 2 10 1 2138.35 2226.13 96.76 o 3 10 1 750.74 760.62 49.03 o 4 10 1 1126.84 1172.58 60.40 o 5 10 1 847.11 868.29 55.38 o 6 10 1 3467.89 3268.62 124.72 o 7 10 1 475.31 450.84 57.14 o -6 11 1 425.80 555.86 50.89 o -5 11 1 670.95 743.28 61.80 o -4 11 1 589.33 592.08 50.87 o -3 11 1 2713.42 2706.69 101.80 o -2 11 1 1347.48 1404.19 114.63 o -1 11 1 2067.39 1935.20 97.71 o 0 11 1 881.09 938.21 95.12 o 1 11 1 2055.86 2273.22 100.73 o 2 11 1 1371.17 1414.51 83.75 o 3 11 1 2713.41 2787.15 112.34 o 4 11 1 600.21 676.78 55.29 o 5 11 1 678.55 702.18 110.37 o 6 11 1 410.61 449.44 59.56 o -5 12 1 67.07 130.99 61.32 o -4 12 1 144.50 292.82 61.66 o -3 12 1 218.49 223.26 44.91 o -2 12 1 1197.88 1298.19 87.08 o -1 12 1 229.77 267.79 49.88 o 0 12 1 993.51 1212.65 83.62 o 1 12 1 227.51 197.96 44.52 o 2 12 1 1180.07 1257.42 93.70 o 3 12 1 230.28 196.17 44.18 o 4 12 1 155.60 133.93 38.65 o 0 0 2 12456.69 13418.57 197.35 o 1 0 2 84197.34 85016.77 1008.28 o 2 0 2 508.38 513.47 22.26 o 3 0 2 19442.38 19323.61 255.80 o 4 0 2 7023.02 7213.96 124.33 o 5 0 2 31901.82 32073.40 424.04 o 6 0 2 954.23 947.89 48.09 o 7 0 2 12686.02 12658.76 219.83 o 8 0 2 97.21 127.12 29.60 o 9 0 2 5888.20 5879.17 147.61 o 10 0 2 889.80 823.25 61.61 o 11 0 2 3492.41 3453.89 177.93 o -12 1 2 926.89 1043.05 81.08 o -11 1 2 194.07 241.13 45.28 o -10 1 2 2076.92 2108.13 134.52 o -9 1 2 1940.11 1931.20 81.39 o -8 1 2 3388.07 3413.84 103.36 o -7 1 2 2129.72 2028.44 73.18 o -6 1 2 4823.00 5075.04 113.69 o -5 1 2 2517.02 2488.02 56.14 o -4 1 2 8418.10 8417.64 141.70 o -3 1 2 4347.26 4493.95 72.22 o -2 1 2 18479.78 18683.01 194.80 o -1 1 2 10027.92 10382.01 96.29 o 0 1 2 22239.55 22759.51 201.12 o 1 1 2 10310.87 10613.88 88.73 o 2 1 2 18525.30 18052.33 231.01 o 3 1 2 4802.71 4777.77 125.48 o 4 1 2 7824.95 7782.19 188.44 o 5 1 2 2497.15 2429.54 98.61 o 6 1 2 5020.62 4880.11 180.69 o 7 1 2 2113.17 2106.56 76.48 o 8 1 2 3465.73 3370.33 102.76 o 9 1 2 2028.59 2057.21 85.32 o 10 1 2 2129.14 2204.76 94.40 o 11 1 2 212.89 194.90 59.17 o -12 2 2 325.06 358.59 107.83 o -11 2 2 2293.47 2253.75 104.68 o -10 2 2 203.73 173.68 39.31 o -9 2 2 2952.13 2939.88 105.73 o -8 2 2 1346.64 1234.87 66.32 o -7 2 2 10135.66 9722.47 148.52 o -6 2 2 1879.10 1961.21 64.35 o -5 2 2 12292.60 12237.55 147.14 o -4 2 2 5498.80 5571.61 89.14 o -3 2 2 6097.84 5791.00 103.97 o -2 2 2 548.57 590.55 20.18 o -1 2 2 22201.10 22220.12 414.55 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