#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237103.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_2237103_Fobs loop_ _publ_author_name 'Balakrishnan, T.' 'Ramamurthi, K.' 'Jeyakanthan, J.' 'Thamotharan, S.' _publ_section_title ; catena-Poly[[[aqua(glycine-\kO)lithium]-\m-glycine-\k^2^O:O'] bromide] ; _journal_coeditor_code AA2077 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m60 _journal_page_last m61 _journal_volume 69 _journal_year 2013 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.138 _cell_angle_gamma 90.000 _cell_length_a 7.5396 _cell_length_b 17.4173 _cell_length_c 8.2726 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8105 _[local]_cod_data_source_file aa2077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' D:\GLB\MULABS\GLB R NEW: P21/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 199.44 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 11.54 35.97 25.83 o 2 0 0 28911.71 30709.34 279.53 o 3 0 0 139.97 161.62 23.67 o 4 0 0 8948.42 8273.93 366.44 o 5 0 0 3094.16 2796.72 37.98 o 6 0 0 5215.70 5050.26 222.37 o 7 0 0 18.41 20.96 24.49 o 8 0 0 1526.22 1422.96 52.36 o 1 1 0 95.18 97.75 17.82 o 2 1 0 345.82 411.99 19.94 o 3 1 0 450.64 486.74 17.45 o 4 1 0 22.89 24.81 13.50 o 5 1 0 2.47 2.83 10.94 o 6 1 0 9.44 5.32 16.21 o 7 1 0 32.33 27.33 17.51 o 8 1 0 0.56 -6.31 18.57 o 0 2 0 1826.32 1748.86 51.31 o 1 2 0 305.77 360.31 15.91 o 2 2 0 12348.01 12034.62 401.63 o 3 2 0 69.11 50.26 14.05 o 4 2 0 6924.64 7045.07 149.46 o 5 2 0 7.42 8.58 12.97 o 6 2 0 3863.68 3833.18 83.06 o 7 2 0 355.75 362.76 20.89 o 8 2 0 1392.21 1395.19 30.59 o 1 3 0 1894.18 2163.66 41.11 o 2 3 0 34.11 27.64 13.91 o 3 3 0 961.38 910.41 17.75 o 4 3 0 23.00 25.19 12.02 o 5 3 0 1592.82 1501.37 32.89 o 6 3 0 100.15 95.71 16.41 o 7 3 0 422.80 405.57 18.70 o 8 3 0 51.89 65.35 20.14 o 0 4 0 472.98 534.43 28.78 o 1 4 0 910.15 1048.35 21.14 o 2 4 0 9663.30 9552.46 203.18 o 3 4 0 641.57 660.60 14.61 o 4 4 0 4704.41 4649.76 95.48 o 5 4 0 4.46 6.76 13.68 o 6 4 0 1274.94 1236.77 33.87 o 7 4 0 321.39 337.70 22.35 o 8 4 0 750.63 716.02 29.26 o 1 5 0 5342.17 5632.05 60.06 o 2 5 0 50.47 70.01 11.90 o 3 5 0 4686.02 4476.21 87.02 o 4 5 0 1502.99 1462.40 20.32 o 5 5 0 2018.31 2010.88 32.07 o 6 5 0 252.93 243.68 17.01 o 7 5 0 1957.51 1972.74 62.95 o 0 6 0 17530.59 19202.30 256.17 o 1 6 0 890.44 991.77 19.07 o 2 6 0 3151.43 3123.09 51.94 o 3 6 0 66.45 63.32 13.46 o 4 6 0 541.54 496.68 20.96 o 5 6 0 470.87 491.04 19.86 o 6 6 0 64.74 63.74 18.12 o 7 6 0 80.94 89.29 18.95 o 1 7 0 3566.78 3624.68 57.60 o 2 7 0 128.60 126.67 11.08 o 3 7 0 4162.94 4142.99 45.08 o 4 7 0 34.19 35.91 14.49 o 5 7 0 2128.92 2082.53 24.89 o 6 7 0 430.35 440.98 19.37 o 7 7 0 489.15 488.74 20.62 o 0 8 0 5015.49 5656.38 195.54 o 1 8 0 223.12 237.78 13.91 o 2 8 0 2421.07 2622.42 43.74 o 3 8 0 313.58 321.74 11.67 o 4 8 0 32.65 25.70 12.88 o 5 8 0 0.54 0.14 17.89 o 6 8 0 0.77 18.98 15.45 o 7 8 0 42.54 42.19 20.85 o 1 9 0 6119.71 6471.40 89.93 o 2 9 0 311.45 324.67 12.29 o 3 9 0 8274.89 8150.87 170.27 o 4 9 0 63.99 58.25 15.06 o 5 9 0 2519.15 2572.56 139.29 o 6 9 0 6.85 -1.75 19.20 o 7 9 0 1094.86 1004.42 22.96 o 0 10 0 1450.10 1477.56 25.83 o 1 10 0 229.78 252.44 14.12 o 2 10 0 464.08 478.55 12.06 o 3 10 0 588.52 582.86 12.24 o 4 10 0 1417.63 1458.11 22.18 o 5 10 0 10.21 8.38 15.60 o 6 10 0 181.73 202.11 19.33 o 7 10 0 167.84 170.23 22.45 o 1 11 0 4967.97 5015.60 195.39 o 2 11 0 6.62 -2.47 10.81 o 3 11 0 1346.70 1277.07 35.25 o 4 11 0 1119.19 1105.62 18.66 o 5 11 0 1799.02 1773.82 40.28 o 6 11 0 279.41 276.98 21.57 o 7 11 0 1014.92 1006.96 56.90 o 0 12 0 1192.17 1149.11 22.99 o 1 12 0 31.29 27.69 14.44 o 2 12 0 4014.33 4081.79 38.57 o 3 12 0 444.40 445.59 14.83 o 4 12 0 1891.86 1898.10 57.82 o 5 12 0 36.32 38.44 14.13 o 6 12 0 1430.55 1446.27 62.80 o 1 13 0 1481.86 1486.08 25.47 o 2 13 0 196.90 219.49 16.48 o 3 13 0 391.56 375.57 14.40 o 4 13 0 52.03 52.06 15.74 o 5 13 0 644.84 655.61 20.32 o 6 13 0 38.98 37.93 18.39 o 0 14 0 6627.39 6684.59 151.02 o 1 14 0 32.18 27.87 13.58 o 2 14 0 3037.82 3166.18 53.51 o 3 14 0 412.01 398.68 13.61 o 4 14 0 1540.84 1458.70 25.36 o 5 14 0 238.86 238.50 19.00 o 6 14 0 1288.73 1244.28 32.89 o 1 15 0 10.41 16.74 13.51 o 2 15 0 212.81 205.88 15.01 o 3 15 0 167.64 180.59 13.59 o 4 15 0 124.53 130.14 17.16 o 5 15 0 1.87 12.08 20.26 o 0 16 0 3285.64 3549.15 151.25 o 1 16 0 0.99 10.69 14.26 o 2 16 0 1979.39 1958.10 27.17 o 3 16 0 74.55 65.14 13.09 o 4 16 0 2360.63 2330.70 57.04 o 5 16 0 201.02 188.02 18.53 o 1 17 0 357.39 345.87 16.83 o 2 17 0 16.22 35.38 12.56 o 3 17 0 126.69 130.30 18.53 o 4 17 0 135.56 140.63 15.68 o 0 18 0 2396.35 2276.93 101.54 o 1 18 0 5.89 -2.36 18.29 o 2 18 0 2535.01 2476.72 42.42 o 3 18 0 220.03 228.11 18.50 o 4 18 0 1142.41 1114.24 26.51 o 1 19 0 446.96 443.72 19.48 o 2 19 0 8.57 2.73 17.94 o 3 19 0 352.64 349.89 16.11 o 0 20 0 131.40 121.42 23.81 o 1 20 0 65.93 50.82 16.26 o 2 20 0 656.93 681.04 24.42 o 3 20 0 58.37 74.38 33.15 o 1 21 0 586.09 572.54 24.03 o -8 1 1 558.73 549.57 20.52 o -7 1 1 1512.80 1457.55 30.64 o -6 1 1 990.63 949.97 25.48 o -5 1 1 3303.88 3036.80 83.70 o -4 1 1 117.41 99.41 13.32 o -3 1 1 4826.61 4845.74 39.82 o -2 1 1 1547.50 1726.15 29.82 o -1 1 1 3097.31 3122.95 82.19 o 0 1 1 11.44 26.00 21.54 o 1 1 1 275.39 322.31 24.75 o 2 1 1 405.65 412.66 19.78 o 3 1 1 6128.05 5798.53 118.92 o 4 1 1 6.49 5.67 13.25 o 5 1 1 2728.61 2711.31 37.18 o 6 1 1 61.02 65.28 15.84 o 7 1 1 1661.10 1670.85 56.71 o -8 2 1 467.40 460.57 20.09 o -7 2 1 200.83 199.15 16.60 o -6 2 1 1046.18 1060.84 24.81 o -5 2 1 500.01 506.53 16.95 o -4 2 1 4168.82 4373.17 30.87 o -3 2 1 2501.70 2308.78 68.26 o -2 2 1 7363.39 7629.17 131.02 o -1 2 1 1511.58 1452.10 26.96 o 0 2 1 474.35 506.04 21.30 o 1 2 1 3368.01 3637.74 87.12 o 2 2 1 9441.22 10011.04 215.59 o 3 2 1 89.54 95.06 15.72 o 4 2 1 2898.48 2872.19 25.69 o 5 2 1 5.04 1.07 18.11 o 6 2 1 440.65 443.55 16.63 o 7 2 1 155.76 159.52 19.61 o -8 3 1 278.76 264.87 19.59 o -7 3 1 696.00 708.58 20.10 o -6 3 1 57.22 58.63 13.92 o -5 3 1 1873.21 1781.88 45.74 o -4 3 1 1982.87 2030.06 21.51 o -3 3 1 7274.93 7611.64 54.63 o -2 3 1 18.57 21.35 13.58 o -1 3 1 11522.01 13172.86 287.52 o 0 3 1 334.84 311.34 18.36 o 1 3 1 39776.91 42668.21 219.54 o 2 3 1 4506.97 4710.97 109.80 o 3 3 1 4332.07 4210.09 91.26 o 4 3 1 251.10 250.64 16.11 o 5 3 1 1643.58 1631.00 42.01 o 6 3 1 635.74 642.73 19.02 o 7 3 1 484.69 487.72 22.28 o -8 4 1 371.05 411.32 21.03 o -7 4 1 420.10 439.28 18.86 o -6 4 1 959.95 909.72 19.11 o -5 4 1 1709.15 1722.98 26.52 o -4 4 1 4946.16 4895.48 84.83 o -3 4 1 748.41 799.20 14.21 o -2 4 1 6296.27 6632.13 208.50 o -1 4 1 379.75 409.38 15.09 o 0 4 1 16156.64 16660.34 258.41 o 1 4 1 1280.74 1281.09 29.39 o 2 4 1 6604.58 6867.71 186.74 o 3 4 1 1325.52 1410.24 38.92 o 4 4 1 1749.08 1716.23 33.64 o 5 4 1 50.37 44.19 18.33 o 6 4 1 1472.72 1446.39 24.17 o 7 4 1 2.97 -0.27 18.86 o -8 5 1 155.75 172.50 17.79 o -7 5 1 985.37 914.96 16.35 o -6 5 1 552.43 546.88 17.72 o -5 5 1 1495.32 1361.63 17.53 o -4 5 1 4.43 8.18 13.11 o -3 5 1 953.51 942.14 17.44 o -2 5 1 329.52 381.10 12.11 o -1 5 1 1551.46 1576.74 38.55 o 0 5 1 1305.15 1461.83 23.07 o 1 5 1 356.68 465.13 18.35 o 2 5 1 2022.86 1946.81 50.52 o 3 5 1 1059.26 1021.77 18.85 o 4 5 1 9.47 12.71 15.11 o 5 5 1 2045.63 1950.15 39.21 o 6 5 1 67.37 72.64 15.86 o 7 5 1 488.64 459.88 22.07 o -8 6 1 1816.62 1842.19 70.72 o -7 6 1 286.00 287.92 15.12 o -6 6 1 3146.13 2989.90 54.67 o -5 6 1 687.09 676.79 17.06 o -4 6 1 3982.49 3664.17 56.44 o -3 6 1 104.62 142.54 13.73 o -2 6 1 11816.40 12199.98 237.16 o -1 6 1 639.89 636.12 16.10 o 0 6 1 21011.04 22577.74 161.18 o 1 6 1 1477.95 1503.86 41.91 o 2 6 1 6980.24 7061.63 90.14 o 3 6 1 90.54 88.86 10.62 o 4 6 1 6494.85 6551.42 225.57 o 5 6 1 2.24 -8.97 18.66 o 6 6 1 3549.98 3562.63 138.61 o 7 6 1 1.45 16.34 20.22 o -8 7 1 168.32 186.23 22.96 o -7 7 1 92.10 102.68 19.29 o -6 7 1 9.11 17.16 14.55 o -5 7 1 198.59 187.57 18.76 o -4 7 1 4.13 10.77 12.91 o -3 7 1 3.28 2.93 12.98 o -2 7 1 6.23 7.60 11.37 o -1 7 1 3494.12 3609.59 100.06 o 0 7 1 270.66 284.02 15.48 o 1 7 1 459.92 493.86 15.35 o 2 7 1 8.22 7.50 12.08 o 3 7 1 190.41 185.65 13.64 o 4 7 1 655.05 646.74 22.75 o 5 7 1 209.25 201.35 20.18 o 6 7 1 0.45 7.18 20.89 o 7 7 1 240.56 226.24 24.83 o -8 8 1 812.43 717.78 39.53 o -7 8 1 1142.96 1199.43 46.92 o -6 8 1 4497.81 4477.30 78.93 o -5 8 1 1533.83 1518.00 21.36 o -4 8 1 4470.83 4420.67 180.38 o -3 8 1 5137.46 5066.98 146.29 o -2 8 1 10104.96 10616.73 182.26 o -1 8 1 989.99 1070.19 27.05 o 0 8 1 9121.42 9375.11 153.86 o 1 8 1 308.38 331.17 15.42 o 2 8 1 7589.09 7621.78 177.73 o 3 8 1 142.93 146.67 13.46 o 4 8 1 5222.65 5047.02 90.25 o 5 8 1 183.45 176.96 18.46 o 6 8 1 2250.95 2280.54 76.62 o 7 8 1 37.56 49.90 25.39 o -7 9 1 184.95 166.73 21.55 o -6 9 1 167.45 182.77 16.19 o -5 9 1 248.12 252.69 16.77 o -4 9 1 0.33 11.07 11.48 o -3 9 1 63.59 54.98 11.98 o -2 9 1 114.40 116.16 10.15 o -1 9 1 363.69 358.75 17.73 o 0 9 1 67.85 90.23 12.77 o 1 9 1 771.63 891.15 17.24 o 2 9 1 577.98 577.36 16.12 o 3 9 1 20.13 5.66 12.78 o 4 9 1 175.74 186.35 16.65 o 5 9 1 416.49 429.35 17.57 o 6 9 1 51.73 68.72 22.86 o -7 10 1 559.69 542.56 24.86 o -6 10 1 858.77 824.07 22.61 o -5 10 1 1363.97 1385.71 20.14 o -4 10 1 3832.75 3849.59 45.82 o -3 10 1 541.75 533.84 12.05 o -2 10 1 3137.99 3118.76 66.26 o -1 10 1 464.46 455.06 13.18 o 0 10 1 5079.12 5028.41 96.41 o 1 10 1 130.86 139.93 13.83 o 2 10 1 4269.91 4273.01 74.00 o 3 10 1 283.53 270.25 12.05 o 4 10 1 1899.88 1890.83 55.42 o 5 10 1 3.73 8.23 18.04 o 6 10 1 1434.96 1398.49 61.81 o -7 11 1 471.07 484.98 22.10 o -6 11 1 22.86 22.11 18.65 o -5 11 1 530.88 525.93 17.49 o -4 11 1 338.17 336.71 14.70 o -3 11 1 416.06 403.82 12.35 o -2 11 1 35.84 21.96 11.72 o -1 11 1 5077.87 5062.23 48.87 o 0 11 1 16.65 15.54 11.95 o 1 11 1 4060.40 4156.99 57.37 o 2 11 1 47.38 24.16 11.98 o 3 11 1 880.12 928.56 18.44 o 4 11 1 513.90 530.69 17.20 o 5 11 1 499.17 480.28 19.82 o 6 11 1 11.28 14.21 20.50 o -7 12 1 308.84 318.72 22.59 o -6 12 1 306.10 297.04 17.83 o -5 12 1 6.52 21.20 15.91 o -4 12 1 796.73 794.58 22.34 o -3 12 1 10.21 14.37 11.78 o -2 12 1 2145.87 2097.16 24.72 o -1 12 1 494.63 479.38 13.03 o 0 12 1 1814.41 1827.69 33.86 o 1 12 1 2.64 3.23 12.88 o 2 12 1 2218.23 2174.16 58.91 o 3 12 1 0.16 -3.45 12.45 o 4 12 1 1544.72 1626.60 56.14 o 5 12 1 1.69 -18.51 18.51 o 6 12 1 507.80 511.61 22.85 o -6 13 1 134.62 134.02 20.90 o -5 13 1 1355.14 1348.36 27.10 o -4 13 1 9.85 23.81 14.25 o -3 13 1 4873.38 4993.59 119.48 o -2 13 1 4.49 10.01 14.47 o -1 13 1 714.43 711.25 14.52 o 0 13 1 271.19 246.44 13.66 o 1 13 1 2838.30 2851.65 51.37 o 2 13 1 1.15 5.99 14.56 o 3 13 1 2352.94 2334.11 33.17 o 4 13 1 662.90 674.41 15.24 o 5 13 1 1531.09 1464.21 48.50 o 6 13 1 55.88 46.89 22.39 o -6 14 1 270.09 269.50 17.63 o -5 14 1 297.94 321.44 19.37 o -4 14 1 546.67 545.12 27.57 o -3 14 1 1065.97 1022.11 14.58 o -2 14 1 297.41 358.78 31.80 o -1 14 1 92.29 81.91 14.97 o 0 14 1 179.06 166.19 18.19 o 1 14 1 29.35 43.45 14.51 o 2 14 1 570.38 543.14 15.44 o 3 14 1 16.28 34.50 15.62 o 4 14 1 171.00 194.63 18.82 o 5 14 1 61.76 58.47 18.21 o -6 15 1 44.88 29.83 24.42 o -5 15 1 1729.43 1713.36 23.36 o -4 15 1 70.70 59.93 14.46 o -3 15 1 2412.62 2481.84 67.10 o -2 15 1 409.99 386.99 14.37 o -1 15 1 3326.74 3336.29 48.23 o 0 15 1 233.66 231.90 16.37 o 1 15 1 2379.42 2527.06 44.97 o 2 15 1 0.41 -2.76 14.37 o 3 15 1 3353.03 3386.32 98.39 o 4 15 1 145.44 143.12 16.91 o 5 15 1 838.08 862.63 49.64 o -5 16 1 29.65 37.77 20.36 o -4 16 1 6.81 1.55 15.46 o -3 16 1 150.18 148.89 13.38 o -2 16 1 0.91 6.38 13.12 o -1 16 1 192.09 196.18 14.84 o 0 16 1 0.90 8.51 17.58 o 1 16 1 0.39 -14.36 15.57 o 2 16 1 9.26 31.32 15.32 o 3 16 1 7.71 8.18 14.46 o 4 16 1 9.36 4.49 14.20 o -5 17 1 679.88 782.02 25.65 o -4 17 1 224.00 216.79 17.58 o -3 17 1 718.63 737.17 15.61 o -2 17 1 112.55 116.66 12.30 o -1 17 1 1996.88 2073.02 34.60 o 0 17 1 126.78 135.51 15.67 o 1 17 1 1795.01 1846.86 53.58 o 2 17 1 1.01 2.11 13.64 o 3 17 1 737.84 775.56 19.03 o 4 17 1 67.46 76.22 16.68 o -4 18 1 661.27 600.23 20.08 o -3 18 1 487.82 494.72 17.78 o -2 18 1 423.26 400.33 20.19 o -1 18 1 7.09 -0.37 14.55 o 0 18 1 56.84 74.41 17.94 o 1 18 1 16.21 23.52 18.32 o 2 18 1 601.38 630.54 19.33 o 3 18 1 23.55 25.34 15.04 o -4 19 1 51.94 71.32 21.28 o -3 19 1 953.42 985.39 31.96 o -2 19 1 47.14 44.89 14.26 o -1 19 1 747.21 787.28 23.49 o 0 19 1 84.07 96.19 18.30 o 1 19 1 603.45 617.76 21.55 o 2 19 1 4.19 6.35 14.04 o 3 19 1 534.30 554.81 20.56 o -3 20 1 12.76 -7.01 15.79 o -2 20 1 701.94 684.88 19.02 o -1 20 1 193.69 191.87 15.74 o 0 20 1 1202.81 1113.16 21.72 o 1 20 1 80.47 88.02 15.18 o 2 20 1 697.94 734.58 26.35 o -1 21 1 213.83 190.23 17.09 o 0 21 1 18.73 39.58 16.51 o 1 21 1 341.18 318.91 21.85 o -8 0 2 1211.30 1310.21 67.19 o -7 0 2 1126.76 1129.11 27.27 o -6 0 2 1861.30 1894.08 43.11 o -5 0 2 2630.50 2630.96 62.98 o -4 0 2 2193.49 2146.13 31.47 o -3 0 2 2015.59 2016.86 123.09 o -2 0 2 31998.57 32988.89 1491.77 o -1 0 2 849.86 779.74 31.74 o 0 0 2 31894.76 23728.17 278.12 o 1 0 2 2782.88 2792.17 68.93 o 2 0 2 16039.94 17476.22 1254.50 o 3 0 2 1818.51 1827.31 116.55 o 4 0 2 3336.47 3427.31 176.32 o 5 0 2 20.16 30.93 27.52 o 6 0 2 2264.32 2295.54 180.46 o 7 0 2 4.20 12.35 37.38 o -8 1 2 165.70 170.22 21.96 o -7 1 2 7.89 29.41 16.10 o -6 1 2 201.26 212.12 16.00 o -5 1 2 183.98 170.77 14.41 o -4 1 2 2542.54 2661.08 57.95 o -3 1 2 1474.94 1614.21 42.88 o -2 1 2 94.25 126.11 14.29 o -1 1 2 23.68 66.10 16.20 o 0 1 2 11.58 10.32 18.69 o 1 1 2 1378.96 1439.43 42.96 o 2 1 2 614.14 616.89 26.04 o 3 1 2 92.53 80.30 18.65 o 4 1 2 661.05 636.78 24.60 o 5 1 2 2.26 4.90 19.57 o 6 1 2 24.79 17.77 24.23 o 7 1 2 16.03 11.57 29.76 o -8 2 2 1165.28 1220.61 22.09 o -7 2 2 1824.81 1763.56 43.31 o -6 2 2 4285.29 4261.28 47.47 o -5 2 2 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