#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:52:33 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180925 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/05/2200500.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_2200500_Fobs loop_ _publ_author_name 'Sridhar, B.' 'Srinivasan, N.' 'Rajaram, R. K.' _publ_section_title ; Bis(L-threoninium) sulfate monohydrate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o581 _journal_page_last o583 _journal_volume 57 _journal_year 2001 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 116.122 _cell_angle_gamma 90.000 _cell_length_a 23.0960 _cell_length_b 6.2810 _cell_length_c 11.6480 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.8417 _cod_data_source_file ob6047Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BIS(L-THREONINIUM) SULPHATE MONOHYDRATE' _shelx_refln_list_code 4 _shelx_f_calc_maximum 210.15 _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' 'x+1/2, y+1/2, z' '-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 1 -1 0 5.27 8.70 1.06 o 3 -1 0 17225.75 15655.95 41.52 o 5 -1 0 5981.84 5551.52 26.09 o 7 -1 0 2756.66 2623.03 20.17 o 9 -1 0 110.31 87.30 2.77 o 11 -1 0 1827.47 1682.99 16.04 o 13 -1 0 27.50 37.56 2.61 o 15 -1 0 1301.20 1193.71 12.70 o 17 -1 0 986.52 871.67 11.73 o 19 -1 0 1085.84 981.91 13.33 o 21 -1 0 229.98 210.46 7.45 o 23 -1 0 83.13 76.13 5.43 o 2 0 0 63.44 49.00 1.13 o 4 0 0 296.21 378.39 3.67 o 6 0 0 35.35 38.51 1.73 o 8 0 0 10638.92 9989.28 43.78 o 10 0 0 23274.08 21886.93 77.43 o 12 0 0 5366.21 4872.57 37.08 o 14 0 0 10.67 16.54 2.44 o 16 0 0 441.22 404.53 7.99 o 18 0 0 326.32 277.46 7.13 o 20 0 0 403.76 361.97 8.74 o 22 0 0 1.21 7.31 5.00 o 24 0 0 74.59 71.55 5.38 o 1 1 0 4.03 6.67 2.00 o 3 1 0 17158.07 17866.62 48.64 o 5 1 0 6087.77 7060.39 32.05 o 7 1 0 2816.34 3255.59 24.31 o 9 1 0 100.05 89.79 3.06 o 11 1 0 1833.62 1888.70 19.92 o 13 1 0 30.05 41.17 2.84 o 15 1 0 1291.29 1286.23 13.88 o 17 1 0 988.14 941.12 12.69 o 19 1 0 1087.47 1067.00 14.60 o 21 1 0 243.05 239.77 8.38 o 23 1 0 86.39 78.67 5.66 o 0 2 0 44161.77 42141.68 409.87 o 2 2 0 2471.43 2500.67 19.36 o 4 2 0 10684.16 10765.28 45.51 o 6 2 0 4739.56 5091.81 32.88 o 8 2 0 111.50 89.60 3.19 o 10 2 0 1261.99 1451.86 14.74 o 12 2 0 2216.31 2231.86 21.61 o 14 2 0 688.00 653.76 10.13 o 16 2 0 96.59 84.92 4.58 o 18 2 0 258.07 256.47 7.17 o 20 2 0 355.23 324.40 9.47 o 22 2 0 214.20 225.11 8.26 o 1 3 0 2979.42 2954.72 18.46 o 3 3 0 1605.28 1782.28 17.99 o 5 3 0 4390.40 4711.03 35.92 o 7 3 0 998.28 978.71 10.56 o 9 3 0 430.24 445.61 7.71 o 11 3 0 34.43 49.45 3.32 o 13 3 0 90.63 90.44 4.52 o 15 3 0 2625.76 2599.04 25.22 o 17 3 0 115.31 99.40 4.94 o 19 3 0 355.75 380.78 10.09 o 21 3 0 286.55 294.24 9.69 o 0 4 0 9873.13 9928.19 58.05 o 2 4 0 494.72 460.98 7.57 o 4 4 0 3497.87 3642.86 35.42 o 6 4 0 39.91 32.16 2.93 o 8 4 0 1922.95 1789.91 17.67 o 10 4 0 702.55 824.01 11.88 o 12 4 0 1654.95 1700.41 17.82 o 14 4 0 77.33 80.95 4.72 o 16 4 0 363.98 368.24 9.83 o 18 4 0 460.93 470.52 11.70 o 20 4 0 820.09 860.55 16.31 o 1 5 0 36.25 29.28 2.10 o 3 5 0 452.19 431.01 8.53 o 5 5 0 2604.41 2601.79 26.37 o 7 5 0 233.97 249.53 6.94 o 9 5 0 462.58 486.94 9.83 o 11 5 0 448.11 404.46 9.39 o 13 5 0 0.92 -1.49 4.27 o 15 5 0 449.36 447.05 11.60 o 17 5 0 328.98 376.65 11.06 o 0 6 0 929.43 924.30 13.62 o 2 6 0 227.08 225.51 6.96 o 4 6 0 182.94 193.68 7.22 o 6 6 0 2.76 7.15 2.83 o 8 6 0 581.08 573.71 12.39 o 10 6 0 12.41 8.52 4.82 o 12 6 0 780.56 779.27 15.45 o 14 6 0 1.04 -0.61 6.09 o 1 7 0 202.35 207.48 7.21 o 3 7 0 71.60 73.11 5.18 o 5 7 0 277.16 265.64 9.45 o 7 7 0 88.01 90.54 6.22 o -25 -1 1 45.90 53.89 4.72 o -23 -1 1 244.23 215.81 7.90 o -21 -1 1 209.70 225.53 7.32 o -19 -1 1 411.45 381.68 8.17 o -17 -1 1 732.54 690.11 10.23 o -15 -1 1 1608.07 1505.20 14.62 o -13 -1 1 2732.30 2441.65 22.71 o -11 -1 1 225.08 243.71 4.70 o -9 -1 1 1314.71 1326.67 13.49 o -7 -1 1 4100.96 3589.93 22.81 o -5 -1 1 14402.69 13032.65 41.32 o -3 -1 1 5641.11 5391.93 21.78 o -1 -1 1 5204.89 5826.37 172.51 o 1 -1 1 1479.45 1287.80 73.43 o 3 -1 1 27796.71 25905.76 262.14 o 5 -1 1 5925.79 5544.18 28.19 o 7 -1 1 5449.50 4707.02 29.67 o 9 -1 1 1232.45 1249.33 11.99 o 11 -1 1 278.80 252.96 5.34 o 13 -1 1 1740.90 1708.98 16.85 o 15 -1 1 1611.39 1506.52 14.86 o 17 -1 1 511.86 433.35 8.89 o 19 -1 1 665.82 612.24 11.71 o 21 -1 1 142.19 128.47 6.11 o 23 -1 1 164.25 157.04 7.48 o -24 0 1 53.75 44.74 4.56 o -22 0 1 391.79 359.24 9.39 o -20 0 1 263.30 241.58 6.95 o -18 0 1 983.86 1071.90 13.16 o -16 0 1 497.34 463.58 8.06 o -14 0 1 52.02 20.97 2.31 o -12 0 1 706.68 547.84 7.29 o -10 0 1 78.10 56.76 2.35 o -8 0 1 8764.48 8506.62 37.42 o -6 0 1 3422.76 3397.24 19.19 o -4 0 1 460.17 478.18 4.96 o -2 0 1 486.66 389.99 3.45 o 0 0 1 15093.87 14941.30 146.61 o 2 0 1 1775.79 2108.77 12.46 o 4 0 1 12349.61 12381.09 40.45 o 6 0 1 415.66 364.08 4.64 o 8 0 1 1840.04 1755.27 16.22 o 10 0 1 341.15 414.78 6.46 o 12 0 1 1462.37 1392.64 13.57 o 14 0 1 785.19 814.92 10.66 o 16 0 1 2349.52 2436.33 24.92 o 18 0 1 49.03 46.22 3.98 o 20 0 1 262.05 216.87 7.70 o 22 0 1 316.41 288.56 9.28 o -25 1 1 44.30 50.68 5.08 o -23 1 1 247.15 229.33 8.36 o -21 1 1 223.88 245.46 7.90 o -19 1 1 403.99 396.21 8.88 o -17 1 1 721.51 765.11 11.23 o -15 1 1 1613.62 1656.19 16.19 o -13 1 1 2808.56 2837.73 25.93 o -11 1 1 219.23 268.29 5.24 o -9 1 1 1259.78 1547.52 15.29 o -7 1 1 4104.05 4291.25 26.43 o -5 1 1 14438.86 15369.83 48.50 o -3 1 1 5635.79 6206.24 25.61 o -1 1 1 5265.07 6020.85 99.53 o 1 1 1 1488.68 1322.63 76.57 o 3 1 1 27706.95 27701.20 267.16 o 5 1 1 5940.42 6635.72 33.76 o 7 1 1 5535.76 5706.95 35.33 o 9 1 1 1232.43 1409.60 13.56 o 11 1 1 274.35 279.11 5.89 o 13 1 1 1744.70 1938.88 18.94 o 15 1 1 1663.86 1708.58 16.62 o 17 1 1 511.17 483.04 9.63 o 19 1 1 656.63 632.65 12.55 o 21 1 1 142.14 140.48 6.78 o 23 1 1 171.73 182.21 7.75 o -24 2 1 71.64 77.66 6.02 o -22 2 1 180.96 170.05 7.22 o -20 2 1 104.12 83.42 5.12 o -18 2 1 338.22 317.47 7.91 o -16 2 1 1542.25 1587.49 16.02 o -14 2 1 311.21 327.55 6.96 o -12 2 1 277.86 267.92 5.92 o -10 2 1 1242.79 1457.70 14.22 o -8 2 1 432.35 534.91 6.91 o -6 2 1 2377.00 2762.08 23.31 o -4 2 1 2898.77 2860.24 21.95 o -2 2 1 2165.58 2413.65 18.92 o 0 2 1 415.97 454.03 7.56 o 2 2 1 1307.35 1355.05 12.73 o 4 2 1 1164.79 1449.18 14.35 o 6 2 1 1393.65 1696.11 17.17 o 8 2 1 671.20 713.97 8.67 o 10 2 1 503.00 542.16 8.19 o 12 2 1 1523.22 1558.67 15.92 o 14 2 1 912.91 891.88 11.99 o 16 2 1 264.36 298.76 7.69 o 18 2 1 223.12 239.89 7.15 o 20 2 1 116.18 106.53 5.92 o 22 2 1 15.99 10.77 6.09 o -23 3 1 69.78 74.48 5.61 o -21 3 1 206.63 217.25 8.03 o -19 3 1 13.32 8.19 3.48 o -17 3 1 204.00 208.89 6.53 o -15 3 1 83.71 87.24 4.55 o -13 3 1 34.71 42.27 3.26 o -11 3 1 112.79 129.32 4.50 o -9 3 1 396.23 519.55 8.21 o -7 3 1 646.48 878.60 9.74 o -5 3 1 1257.53 1513.96 15.39 o -3 3 1 4073.88 4278.66 32.27 o -1 3 1 4039.40 3976.32 21.43 o 1 3 1 500.11 609.40 18.14 o 3 3 1 3257.24 3010.66 27.78 o 5 3 1 270.52 235.10 5.21 o 7 3 1 3958.43 4329.04 37.71 o 9 3 1 3116.97 3204.97 29.92 o 11 3 1 254.77 272.38 6.90 o 13 3 1 191.79 180.96 5.98 o 15 3 1 1398.63 1360.59 16.37 o 17 3 1 238.65 256.26 8.15 o 19 3 1 329.49 318.98 9.83 o 21 3 1 230.54 244.59 9.32 o -20 4 1 176.97 170.53 7.62 o -18 4 1 187.19 186.53 7.64 o -16 4 1 1157.80 1210.60 17.02 o -14 4 1 564.55 560.10 10.68 o -12 4 1 441.50 488.09 9.48 o -10 4 1 383.65 371.43 7.89 o -8 4 1 535.59 570.08 9.35 o -6 4 1 142.74 133.07 4.66 o -4 4 1 1487.62 1431.57 14.50 o -2 4 1 555.44 519.52 8.12 o 0 4 1 554.63 628.08 12.33 o 2 4 1 1432.64 1574.69 16.00 o 4 4 1 3966.08 3959.84 37.90 o 6 4 1 112.47 126.84 4.65 o 8 4 1 928.02 912.94 12.05 o 10 4 1 528.80 564.66 10.10 o 12 4 1 1651.70 1647.05 17.75 o 14 4 1 838.30 869.35 13.63 o 16 4 1 299.41 306.73 9.23 o 18 4 1 794.22 818.22 15.58 o -19 5 1 8.60 10.18 6.20 o -17 5 1 667.87 712.93 14.44 o -15 5 1 394.67 427.33 10.99 o -13 5 1 501.90 459.60 10.87 o -11 5 1 133.16 140.52 5.93 o -9 5 1 1936.50 1751.61 18.18 o -7 5 1 98.45 91.07 4.43 o -5 5 1 769.76 796.56 11.58 o -3 5 1 352.87 342.59 7.70 o -1 5 1 1580.61 1496.21 10.75 o 1 5 1 582.36 490.95 6.28 o 3 5 1 765.46 780.32 11.42 o 5 5 1 339.15 326.90 7.87 o 7 5 1 1153.47 1056.52 13.96 o 9 5 1 307.79 275.25 7.72 o 11 5 1 645.10 626.97 12.66 o 13 5 1 43.99 40.81 4.23 o 15 5 1 728.83 698.15 14.26 o 17 5 1 159.12 147.16 7.36 o -14 6 1 106.45 108.51 6.68 o -12 6 1 103.72 97.38 6.15 o -10 6 1 247.24 262.84 8.87 o -8 6 1 252.08 243.39 8.51 o -6 6 1 1328.22 1224.33 17.24 o -4 6 1 52.24 41.74 4.54 o -2 6 1 32.38 39.90 3.84 o 0 6 1 141.52 151.33 4.19 o 2 6 1 610.01 602.41 11.14 o 4 6 1 766.57 715.92 13.17 o 6 6 1 96.20 101.65 6.22 o 8 6 1 164.96 165.19 7.38 o 10 6 1 227.37 221.54 8.45 o 12 6 1 125.04 138.50 7.10 o -9 7 1 353.75 354.21 10.64 o -7 7 1 51.22 51.37 4.92 o -5 7 1 135.47 129.96 6.96 o -3 7 1 44.34 44.75 4.60 o -1 7 1 263.41 267.69 9.75 o 1 7 1 78.10 59.52 3.61 o 3 7 1 212.53 209.32 8.22 o 5 7 1 141.00 139.78 7.19 o 7 7 1 135.64 126.03 7.16 o -25 -1 2 142.64 172.92 7.46 o -23 -1 2 741.02 703.53 13.09 o -21 -1 2 179.12 171.58 6.08 o -19 -1 2 1734.89 1596.43 16.20 o -17 -1 2 16.23 22.08 2.39 o -15 -1 2 5071.80 4662.01 38.98 o -13 -1 2 1691.56 1479.27 14.16 o -11 -1 2 895.67 802.99 8.17 o -9 -1 2 6586.22 5761.71 32.92 o -7 -1 2 3918.64 3326.64 21.77 o -5 -1 2 36.34 30.82 1.53 o -3 -1 2 18233.93 18280.52 47.79 o -1 -1 2 3612.52 3721.81 94.99 o 1 -1 2 151.78 183.01 12.42 o 3 -1 2 4782.93 4348.49 24.42 o 5 -1 2 1163.75 1075.90 10.53 o 7 -1 2 496.64 509.04 6.49 o 9 -1 2 2511.67 2520.58 22.35 o 11 -1 2 401.00 387.27 6.86 o 13 -1 2 218.95 212.64 5.69 o 15 -1 2 764.91 699.36 10.68 o 17 -1 2 570.19 536.92 10.14 o 19 -1 2 175.18 182.10 7.26 o 21 -1 2 310.30 309.08 9.55 o -26 0 2 301.12 319.48 9.91 o -24 0 2 316.57 320.60 9.68 o -22 0 2 38.46 43.72 4.13 o -20 0 2 454.43 361.57 8.23 o -18 0 2 1588.51 1399.68 14.47 o -16 0 2 349.00 299.06 6.42 o -14 0 2 2528.66 2183.98 21.80 o -12 0 2 286.59 266.92 4.91 o -10 0 2 3457.87 3506.98 25.72 o -8 0 2 889.76 587.13 5.97 o -6 0 2 2000.03 1908.02 14.04 o -4 0 2 707.13 523.87 5.53 o -2 0 2 1760.15 1710.84 10.53 o 0 0 2 16158.45 16075.43 45.11 o 2 0 2 3522.99 3678.86 20.78 o 4 0 2 3810.73 3851.61 24.39 o 6 0 2 6.50 27.58 1.93 o 8 0 2 9664.46 9345.54 49.54 o 10 0 2 1105.34 1091.30 11.00 o 12 0 2 291.58 240.12 5.83 o 14 0 2 457.46 417.71 8.17 o 16 0 2 0.07 0.00 3.98 o 18 0 2 594.91 530.92 10.65 o 20 0 2 19.19 7.44 3.36 o 22 0 2 313.11 337.66 10.06 o -25 1 2 143.67 167.73 7.88 o -23 1 2 747.20 756.03 14.21 o -21 1 2 181.03 182.83 6.66 o -19 1 2 1746.31 1753.23 17.59 o -17 1 2 15.04 15.01 2.64 o -15 1 2 5047.68 5249.41 43.00 o -13 1 2 1707.07 1693.33 17.31 o -11 1 2 900.78 936.56 9.15 o -9 1 2 6586.16 6831.39 37.34 o -7 1 2 3953.90 3917.63 24.89 o -5 1 2 38.18 41.95 1.89 o -3 1 2 18211.13 19876.89 54.06 o -1 1 2 3580.48 3733.87 135.31 o 1 1 2 163.86 192.72 14.60 o 3 1 2 4815.49 4947.50 27.94 o 5 1 2 1216.62 1301.63 12.27 o 7 1 2 499.62 581.47 7.36 o 9 1 2 2573.22 2881.16 25.28 o 11 1 2 396.61 412.52 7.47 o 13 1 2 201.83 206.80 5.89 o 15 1 2 781.86 770.14 11.64 o 17 1 2 577.57 573.51 10.79 o 19 1 2 177.57 208.91 7.81 o 21 1 2 314.39 330.33 10.13 o -24 2 2 14.65 20.97 3.63 o -22 2 2 173.57 174.13 7.31 o -20 2 2 669.28 655.96 11.38 o -18 2 2 520.84 489.92 9.41 o -16 2 2 684.18 648.19 10.08 o -14 2 2 609.51 670.51 9.53 o -12 2 2 284.78 299.77 6.02 o -10 2 2 532.89 584.45 7.67 o -8 2 2 435.99 502.61 6.68 o -6 2 2 6697.66 8215.08 41.55 o -4 2 2 8138.45 8840.93 41.03 o -2 2 2 4608.92 4637.50 28.01 o 0 2 2 1874.95 1808.04 12.11 o 2 2 2 1895.11 2021.38 19.54 o 4 2 2 3355.44 3347.56 27.63 o 6 2 2 1796.44 1855.32 19.17 o 8 2 2 647.74 682.93 8.91 o 10 2 2 82.71 73.67 3.65 o 12 2 2 246.39 273.50 6.66 o 14 2 2 135.31 139.19 5.47 o 16 2 2 65.79 76.24 4.66 o 18 2 2 171.94 191.27 7.31 o 20 2 2 11.90 16.96 3.52 o -23 3 2 360.28 342.72 10.38 o -21 3 2 44.35 48.24 4.44 o -19 3 2 901.18 883.35 14.53 o -17 3 2 37.80 45.21 3.65 o -15 3 2 1281.10 1326.89 15.02 o -13 3 2 427.11 342.85 7.41 o -11 3 2 496.24 477.49 8.03 o -9 3 2 1066.93 1120.98 11.75 o -7 3 2 118.58 151.78 4.36 o -5 3 2 322.70 433.31 6.65 o -3 3 2 2864.14 3112.29 27.95 o -1 3 2 3729.09 4196.93 22.56 o 1 3 2 2434.62 2194.18 14.29 o 3 3 2 286.56 295.23 5.60 o 5 3 2 223.12 170.95 4.66 o 7 3 2 781.43 856.06 10.74 o 9 3 2 2829.91 2836.08 29.37 o 11 3 2 69.45 58.04 3.87 o 13 3 2 537.47 541.16 10.17 o 15 3 2 496.77 468.60 10.03 o 17 3 2 122.81 125.98 6.48 o 19 3 2 21.73 27.71 4.46 o -22 4 2 608.19 615.81 14.33 o -20 4 2 137.77 156.80 7.23 o -18 4 2 255.16 253.53 8.65 o -16 4 2 242.57 249.36 7.53 o -14 4 2 526.17 530.15 10.27 o -12 4 2 269.80 254.41 7.01 o -10 4 2 669.09 736.08 10.94 o -8 4 2 1733.42 1949.60 19.64 o -6 4 2 273.48 306.46 6.71 o -4 4 2 443.01 432.20 7.76 o -2 4 2 120.38 117.42 4.07 o 0 4 2 3103.78 3024.97 21.42 o 2 4 2 526.94 450.56 7.81 o 4 4 2 121.26 151.56 5.00 o 6 4 2 2137.79 2245.72 21.46 o 8 4 2 406.08 411.65 8.63 o 10 4 2 388.78 427.60 9.26 o 12 4 2 61.58 66.09 4.39 o 14 4 2 118.31 122.48 6.62 o 16 4 2 31.42 26.99 4.20 o 18 4 2 272.96 271.91 9.77 o -19 5 2 1144.00 1100.13 18.32 o -17 5 2 368.10 380.72 10.71 o -15 5 2 392.91 387.73 10.43 o -13 5 2 47.11 41.99 3.92 o -11 5 2 1698.69 1666.40 18.23 o -9 5 2 1040.37 1043.79 14.03 o -7 5 2 15.34 17.86 3.00 o -5 5 2 751.44 802.02 11.60 o -3 5 2 2480.20 2510.92 25.47 o -1 5 2 354.49 286.35 5.46 o 1 5 2 72.41 72.90 7.50 o 3 5 2 321.01 315.35 7.39 o 5 5 2 1808.24 1707.03 17.58 o 7 5 2 521.14 511.37 9.95 o 9 5 2 1092.90 1086.12 14.97 o 11 5 2 91.30 95.88 5.64 o 13 5 2 0.32 0.55 4.76 o 15 5 2 373.56 361.68 11.02 o -14 6 2 792.10 810.41 15.68 o -12 6 2 417.07 421.52 11.25 o -10 6 2 85.24 86.51 5.69 o -8 6 2 287.67 269.08 8.81 o -6 6 2 863.99 797.86 14.02 o -4 6 2 797.76 738.51 13.24 o -2 6 2 297.17 273.53 8.25 o 0 6 2 189.18 185.94 5.06 o 2 6 2 600.35 567.40 11.79 o 4 6 2 70.68 75.01 4.92 o 6 6 2 239.44 239.56 8.44 o 8 6 2 25.29 29.02 4.11 o 10 6 2 136.14 137.54 6.90 o 12 6 2 35.90 44.36 4.62 o -9 7 2 2.61 8.51 5.02 o -7 7 2 186.69 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