#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/47/2014753.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_2014753_Fobs loop_ _publ_author_name 'Ko\R,3R)-hydrogen tartrate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o171 _journal_page_last o173 _journal_volume 61 _journal_year 2005 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.061 _cell_angle_gamma 90.000 _cell_length_a 9.2040 _cell_length_b 10.5020 _cell_length_c 13.0090 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8512 _[local]_cod_data_source_file sq1190Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' sir: ---- maxus8' _shelx_refln_list_code 4 _shelx_f_calc_maximum 94.04 _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' 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 0 -12 0 93.72 98.73 14.23 o 1 -12 0 176.62 167.15 10.48 o 2 -12 0 90.47 85.80 9.30 o 1 -11 0 810.88 880.87 27.03 o 2 -11 0 144.50 169.74 8.00 o 3 -11 0 1.29 2.78 3.79 o 4 -11 0 120.96 124.08 8.12 o 0 -10 0 336.65 331.99 18.96 o 1 -10 0 507.93 559.30 15.78 o 2 -10 0 3.95 -1.85 5.16 o 3 -10 0 52.95 69.65 6.88 o 4 -10 0 182.04 224.69 10.64 o 5 -10 0 103.22 104.65 10.41 o 6 -10 0 24.08 21.56 6.18 o 1 -9 0 163.45 166.78 7.41 o 2 -9 0 96.49 100.81 6.04 o 3 -9 0 21.87 22.26 3.11 o 4 -9 0 101.28 102.20 5.26 o 5 -9 0 95.71 99.67 5.31 o 6 -9 0 8.13 6.78 5.13 o 7 -9 0 2.64 12.26 7.68 o 0 -8 0 523.15 576.57 19.94 o 1 -8 0 629.70 644.04 16.90 o 2 -8 0 37.97 18.13 4.86 o 3 -8 0 53.44 62.08 4.03 o 4 -8 0 195.52 197.66 7.17 o 5 -8 0 240.65 252.37 8.07 o 6 -8 0 31.40 21.29 3.37 o 7 -8 0 87.68 95.34 7.13 o 8 -8 0 2.79 1.90 8.80 o 1 -7 0 530.34 599.32 13.49 o 2 -7 0 263.49 273.08 7.43 o 3 -7 0 76.71 71.58 4.91 o 4 -7 0 508.01 554.12 12.74 o 5 -7 0 175.90 208.95 6.28 o 6 -7 0 430.90 483.49 13.14 o 7 -7 0 97.40 108.86 4.83 o 8 -7 0 3.16 2.71 2.00 o 2 -6 0 102.43 109.60 5.18 o 3 -6 0 192.16 186.64 5.60 o 4 -6 0 5.04 5.11 1.41 o 5 -6 0 135.95 151.99 5.01 o 6 -6 0 313.61 342.37 8.54 o 7 -6 0 435.53 482.55 12.11 o 8 -6 0 79.18 99.73 3.93 o 9 -6 0 90.25 98.18 4.56 o 2 -5 0 58.88 53.43 2.98 o 3 -5 0 1321.29 1504.26 63.84 o 4 -5 0 79.81 99.04 4.07 o 5 -5 0 206.70 219.23 6.78 o 6 -5 0 36.22 36.36 2.22 o 7 -5 0 285.30 341.89 9.39 o 8 -5 0 54.35 68.33 2.79 o 9 -5 0 58.50 67.34 3.45 o 1 -4 0 833.35 968.79 31.10 o 2 -4 0 223.93 243.77 6.99 o 3 -4 0 799.55 939.91 31.27 o 4 -4 0 68.48 62.65 3.12 o 5 -4 0 126.02 148.10 5.01 o 6 -4 0 323.21 365.90 8.48 o 7 -4 0 515.06 638.53 15.92 o 8 -4 0 199.67 206.74 6.15 o 9 -4 0 57.26 65.53 3.07 o 10 -4 0 2.09 3.17 1.07 o 1 -3 0 15.66 16.06 0.70 o 2 -3 0 4591.56 4567.38 181.59 o 3 -3 0 862.66 878.29 37.37 o 4 -3 0 268.18 307.86 18.59 o 5 -3 0 431.85 495.71 24.59 o 6 -3 0 343.80 400.95 12.00 o 7 -3 0 1.99 2.02 1.04 o 8 -3 0 5.94 3.90 1.48 o 9 -3 0 26.75 28.74 1.83 o 10 -3 0 37.87 39.34 2.99 o 0 -2 0 1935.22 1818.33 73.64 o 1 -2 0 3793.38 3460.63 173.74 o 2 -2 0 2134.02 2032.82 95.59 o 3 -2 0 30.47 33.10 2.14 o 4 -2 0 1239.09 1256.04 62.98 o 5 -2 0 198.63 184.97 13.44 o 6 -2 0 35.87 37.33 2.02 o 7 -2 0 103.37 107.87 3.26 o 8 -2 0 6.37 7.90 1.27 o 9 -2 0 152.66 147.34 4.71 o 10 -2 0 24.70 26.33 1.60 o 1 -1 0 1518.93 1457.98 62.42 o 2 -1 0 3270.07 2888.21 101.14 o 3 -1 0 3014.31 2821.14 99.30 o 4 -1 0 61.66 51.63 3.23 o 5 -1 0 327.36 318.14 15.88 o 6 -1 0 50.18 55.06 2.53 o 7 -1 0 145.34 165.67 3.98 o 8 -1 0 3.21 3.46 1.29 o 9 -1 0 63.34 64.07 2.47 o 10 -1 0 5.37 4.54 1.14 o 1 0 0 133.30 101.48 2.94 o 2 0 0 300.90 290.28 8.39 o 3 0 0 380.52 378.27 13.74 o 4 0 0 2316.05 2066.62 76.24 o 5 0 0 17.73 17.94 1.72 o 6 0 0 569.64 551.26 13.58 o 7 0 0 43.02 36.48 1.75 o 8 0 0 258.49 264.99 7.93 o 9 0 0 2.18 1.70 1.08 o 10 0 0 150.04 150.06 4.66 o 1 1 0 1522.53 1560.41 52.94 o 2 1 0 3280.03 2903.28 123.64 o 3 1 0 3013.30 2709.48 96.67 o 4 1 0 62.53 48.10 2.33 o 5 1 0 328.81 371.00 13.72 o 6 1 0 49.08 52.67 2.20 o 7 1 0 143.85 150.08 4.11 o 8 1 0 3.16 2.09 1.64 o 9 1 0 63.79 55.89 2.48 o 10 1 0 5.33 5.71 1.02 o 0 2 0 1936.03 1615.64 117.70 o 1 2 0 3774.13 3567.32 108.55 o 2 2 0 2132.70 2046.29 70.77 o 3 2 0 31.40 32.64 1.82 o 4 2 0 1230.58 1148.61 33.27 o 5 2 0 198.76 177.46 6.43 o 6 2 0 35.69 29.98 1.78 o 7 2 0 102.32 93.62 3.08 o 8 2 0 5.96 6.07 1.42 o 9 2 0 152.81 127.36 5.22 o 10 2 0 24.68 24.13 1.52 o 1 3 0 15.59 14.93 0.81 o 2 3 0 4588.47 4407.51 120.23 o 3 3 0 868.94 829.43 29.89 o 4 3 0 267.93 264.48 8.26 o 5 3 0 430.17 426.97 13.77 o 6 3 0 344.70 308.99 9.99 o 7 3 0 2.04 4.07 1.27 o 8 3 0 6.28 5.35 1.66 o 9 3 0 27.20 24.70 1.70 o 10 3 0 37.96 30.88 2.20 o 0 4 0 3153.03 2463.97 92.41 o 1 4 0 829.43 844.15 72.33 o 2 4 0 228.46 206.93 8.38 o 3 4 0 797.59 816.90 45.02 o 4 4 0 67.42 59.46 5.44 o 5 4 0 127.88 123.59 10.06 o 6 4 0 325.04 295.34 10.22 o 7 4 0 515.35 483.75 13.86 o 8 4 0 197.76 168.00 5.65 o 9 4 0 57.57 48.43 2.53 o 10 4 0 2.33 2.65 1.03 o 1 5 0 1439.25 1227.77 80.88 o 2 5 0 57.21 41.47 2.55 o 3 5 0 1327.35 1249.18 94.14 o 4 5 0 79.72 92.02 6.86 o 5 5 0 208.40 177.44 9.10 o 6 5 0 38.12 23.58 3.74 o 7 5 0 285.40 246.27 7.68 o 8 5 0 53.39 48.10 3.60 o 9 5 0 57.57 47.26 2.51 o 0 6 0 76.61 60.16 2.96 o 1 6 0 891.22 750.49 24.44 o 2 6 0 101.99 64.44 6.86 o 3 6 0 192.51 143.81 12.48 o 4 6 0 5.06 -2.19 4.54 o 6 6 0 314.37 246.99 15.05 o 7 6 0 433.30 361.63 19.94 o 8 6 0 77.45 64.60 5.63 o 9 6 0 89.76 72.57 6.34 o -2 -12 1 57.03 50.02 7.63 o -1 -12 1 83.54 88.47 10.33 o 0 -12 1 19.73 11.15 11.13 o 1 -12 1 222.61 225.76 12.63 o 2 -12 1 195.60 168.57 10.41 o -4 -11 1 90.34 74.01 5.66 o -3 -11 1 58.33 60.86 5.63 o -2 -11 1 44.92 39.60 4.60 o -1 -11 1 26.51 28.71 8.58 o 0 -11 1 130.82 139.63 10.52 o 1 -11 1 81.29 86.40 8.45 o 2 -11 1 7.93 6.20 7.17 o 3 -11 1 3.45 3.59 4.22 o 4 -11 1 31.56 29.41 6.01 o -6 -10 1 44.97 46.51 7.50 o -5 -10 1 50.41 64.02 8.09 o -4 -10 1 63.18 47.88 6.34 o -3 -10 1 91.76 90.71 6.62 o -2 -10 1 150.47 144.04 8.86 o -1 -10 1 79.31 77.36 5.26 o 0 -10 1 582.90 609.32 17.05 o 1 -10 1 132.60 139.94 10.76 o 2 -10 1 422.80 408.97 15.24 o 3 -10 1 91.37 106.54 8.24 o 4 -10 1 13.06 14.16 5.32 o 5 -10 1 16.15 14.52 6.56 o 6 -10 1 147.64 154.41 11.65 o -7 -9 1 11.20 8.43 6.72 o -6 -9 1 74.90 77.98 4.66 o -5 -9 1 8.08 5.60 2.55 o -4 -9 1 119.50 138.71 7.25 o -3 -9 1 19.89 23.23 3.31 o -2 -9 1 52.35 58.70 4.95 o -1 -9 1 36.60 41.92 5.18 o 0 -9 1 96.19 98.38 7.34 o 1 -9 1 105.81 106.69 6.62 o 2 -9 1 150.84 182.52 9.00 o 3 -9 1 84.02 90.26 7.81 o 4 -9 1 52.82 63.20 7.70 o 5 -9 1 170.00 185.21 12.87 o 6 -9 1 206.57 257.31 15.52 o 7 -9 1 150.63 201.16 12.45 o -8 -8 1 30.05 28.40 3.65 o -7 -8 1 8.25 8.60 2.22 o -6 -8 1 67.98 79.21 4.34 o -5 -8 1 63.98 65.21 4.95 o -4 -8 1 303.01 305.33 8.94 o -3 -8 1 146.81 186.97 7.68 o -2 -8 1 212.23 267.85 8.48 o -1 -8 1 165.84 192.66 8.29 o 0 -8 1 47.86 55.57 5.11 o 1 -8 1 610.18 619.39 14.82 o 2 -8 1 114.99 120.43 5.08 o 3 -8 1 100.23 89.28 4.73 o 4 -8 1 206.58 236.28 7.38 o 5 -8 1 286.54 335.72 10.24 o 6 -8 1 157.77 146.48 7.54 o 7 -8 1 14.34 13.08 2.74 o 8 -8 1 190.01 205.17 10.88 o -8 -7 1 37.60 35.06 2.89 o -7 -7 1 266.05 277.36 9.99 o -6 -7 1 49.36 55.15 3.10 o -5 -7 1 61.48 84.64 4.48 o -4 -7 1 2.53 -2.69 3.54 o -3 -7 1 214.49 240.22 8.49 o -2 -7 1 146.43 154.17 6.98 o -1 -7 1 41.90 40.49 5.34 o 0 -7 1 112.42 138.49 6.69 o 1 -7 1 286.10 318.02 9.64 o 2 -7 1 543.77 621.58 12.17 o 3 -7 1 428.32 455.20 9.60 o 4 -7 1 125.37 130.66 4.58 o 5 -7 1 44.05 51.53 3.99 o 6 -7 1 44.31 58.96 3.06 o 7 -7 1 27.47 31.02 2.17 o 8 -7 1 87.78 92.43 4.86 o -9 -6 1 127.65 123.05 4.25 o -8 -6 1 249.02 280.94 8.99 o -7 -6 1 87.36 102.48 4.12 o -6 -6 1 393.01 443.55 10.59 o -5 -6 1 32.02 39.03 2.34 o -4 -6 1 184.77 228.88 5.63 o -3 -6 1 395.90 471.83 14.10 o 1 -6 1 171.95 207.90 10.42 o 2 -6 1 154.96 175.43 8.35 o 3 -6 1 289.17 316.66 8.15 o 4 -6 1 93.41 125.79 3.88 o 5 -6 1 500.47 562.06 10.62 o 6 -6 1 1004.24 1121.49 27.34 o 7 -6 1 352.37 403.62 12.09 o 8 -6 1 166.03 192.74 6.28 o 9 -6 1 189.25 217.97 9.97 o -9 -5 1 53.72 60.58 2.55 o -8 -5 1 185.21 220.31 6.37 o -7 -5 1 505.91 575.77 14.22 o -6 -5 1 135.38 172.45 4.77 o -5 -5 1 168.77 211.53 6.72 o -4 -5 1 80.00 89.18 3.03 o -3 -5 1 441.30 466.03 12.67 o -2 -5 1 25.15 31.64 1.38 o -1 -5 1 711.66 792.22 24.79 o 0 -5 1 883.21 1038.42 54.69 o 1 -5 1 802.15 925.87 44.76 o 2 -5 1 488.39 512.39 21.61 o 4 -5 1 260.17 304.27 9.68 o 5 -5 1 692.95 790.94 14.65 o 6 -5 1 826.88 996.00 20.72 o 7 -5 1 581.40 712.39 19.40 o 8 -5 1 370.12 395.45 13.25 o 9 -5 1 138.95 167.91 6.12 o -10 -4 1 96.26 91.19 5.00 o -9 -4 1 47.80 53.64 2.76 o -8 -4 1 561.21 669.97 19.42 o -7 -4 1 109.63 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10.05 o 1 -1 1 340.63 311.08 8.12 o 2 -1 1 2078.79 1980.24 68.90 o 3 -1 1 566.55 516.97 19.04 o 4 -1 1 40.02 40.01 2.24 o 5 -1 1 8.72 10.95 1.54 o 6 -1 1 418.75 448.00 9.36 o 7 -1 1 17.86 17.63 1.29 o 8 -1 1 122.29 144.20 3.99 o 9 -1 1 34.60 33.67 2.00 o 10 -1 1 16.48 20.53 1.94 o -10 0 1 1.80 3.30 1.14 o -9 0 1 36.16 29.31 1.87 o -8 0 1 0.93 0.18 1.22 o -7 0 1 48.60 50.39 1.91 o -6 0 1 1048.71 1031.79 24.56 o -5 0 1 908.82 950.13 37.59 o -4 0 1 763.35 763.06 30.18 o -3 0 1 3816.07 3508.70 124.13 o -2 0 1 2510.31 2271.32 77.79 o -1 0 1 529.64 549.71 48.61 o 2 0 1 415.07 439.54 16.34 o 4 0 1 385.37 390.78 13.70 o 5 0 1 257.12 256.30 9.73 o 6 0 1 151.78 146.53 4.31 o 7 0 1 446.20 491.24 11.04 o 8 0 1 125.70 116.76 4.05 o 9 0 1 49.25 52.37 2.45 o 10 0 1 218.37 219.86 9.10 o -10 1 1 81.75 87.07 3.62 o -9 1 1 55.59 46.73 2.20 o -8 1 1 143.56 128.13 4.76 o -7 1 1 162.55 177.67 4.81 o -6 1 1 724.37 684.20 16.46 o -5 1 1 193.64 211.32 9.94 o -4 1 1 184.65 174.81 10.32 o -3 1 1 722.43 692.38 17.78 o -2 1 1 5491.49 4699.98 295.67 o -1 1 1 2524.80 2252.28 61.38 o 1 1 1 341.00 326.51 9.31 o 2 1 1 2081.04 1961.93 79.33 o 3 1 1 565.35 477.98 14.28 o 4 1 1 39.96 40.51 2.04 o 5 1 1 8.66 10.49 1.53 o 6 1 1 417.82 415.85 10.00 o 7 1 1 17.97 19.48 1.65 o 8 1 1 122.91 129.55 4.23 o 9 1 1 33.90 29.86 1.90 o 10 1 1 16.60 17.28 1.54 o -10 2 1 237.09 219.73 8.50 o -9 2 1 203.55 177.09 5.43 o -8 2 1 82.92 68.18 2.93 o -7 2 1 176.43 166.39 4.71 o -6 2 1 45.68 51.24 2.30 o -5 2 1 202.14 248.77 8.67 o -4 2 1 352.71 320.29 9.80 o -3 2 1 2845.51 2712.97 94.78 o -2 2 1 45.29 46.28 3.70 o -1 2 1 1788.61 1733.00 43.69 o 0 2 1 1539.56 1337.44 67.85 o 1 2 1 2883.13 2711.55 83.29 o 2 2 1 3993.32 3778.55 129.58 o 3 2 1 77.25 71.68 2.93 o 4 2 1 366.22 343.10 11.25 o 5 2 1 465.07 458.51 14.43 o 6 2 1 258.14 273.08 6.90 o 7 2 1 199.98 197.16 5.55 o 8 2 1 94.46 96.05 4.20 o 9 2 1 80.24 76.50 3.17 o 10 2 1 0.40 -0.27 1.10 o -10 3 1 78.20 70.93 3.34 o -9 3 1 425.71 395.45 12.67 o -8 3 1 122.53 90.07 3.37 o 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