#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016511.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_2016511_Fobs loop_ _publ_author_name '\'Slepokura, Katarzyna' 'Lis, Tadeusz' _publ_section_title ; Dihydroxyacetone (DHA) monomer complexes with CaBr~2~ and CdCl~2~ ; _journal_coeditor_code SK3189 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m127 _journal_page_last m133 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.420 _cell_angle_gamma 90.000 _cell_length_a 11.1700 _cell_length_b 17.1190 _cell_length_c 14.2250 _exptl_crystal_F_000 2008.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file sk31892fsup3.hkl _[local]_cod_data_source_block 2f #BEGIN Tags that were not found in dictionaries: _shelx_title ' lipadc in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 874.50 _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+1/2, -z+1/2' '-x, -y, -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 2 0 0 8989.66 8733.68 180.53 o 4 0 0 761.23 1005.90 176.83 o 6 0 0 239236.52 240347.66 1183.11 o 8 0 0 14247.25 13850.37 219.44 o 10 0 0 62.49 318.50 236.98 o 12 0 0 61285.10 61351.45 674.81 o 14 0 0 3229.33 3234.35 627.30 o 2 1 0 110.29 120.22 71.34 o 3 1 0 34527.27 33478.53 276.65 o 4 1 0 36.11 253.38 105.33 o 5 1 0 21057.12 20474.61 197.09 o 6 1 0 11807.10 11628.15 213.87 o 7 1 0 90.29 85.68 121.51 o 8 1 0 7971.76 7831.86 199.99 o 9 1 0 154.15 291.90 157.21 o 10 1 0 719.38 659.66 163.40 o 11 1 0 13175.66 13162.17 261.13 o 12 1 0 10127.34 9661.95 270.16 o 13 1 0 20.54 231.29 238.23 o 14 1 0 1527.65 1598.21 312.19 o 15 1 0 13148.39 11728.67 692.05 o 2 2 0 15683.29 15982.51 139.22 o 3 2 0 41153.14 40511.91 449.89 o 4 2 0 306.04 488.82 121.70 o 5 2 0 8.05 58.27 75.49 o 6 2 0 13860.07 13616.17 294.82 o 7 2 0 2349.94 2415.93 155.22 o 8 2 0 1514.11 1595.68 126.70 o 9 2 0 45173.90 46064.98 325.97 o 10 2 0 3425.92 3113.31 184.40 o 11 2 0 188.77 216.39 183.10 o 12 2 0 19210.99 19433.34 287.43 o 13 2 0 122.00 281.65 250.20 o 14 2 0 1951.42 1565.45 347.74 o 15 2 0 2800.89 2678.71 613.42 o 1 3 0 665.56 913.67 126.04 o 2 3 0 20776.73 20315.05 394.72 o 3 3 0 9662.67 9299.67 203.28 o 4 3 0 312.28 512.19 146.24 o 5 3 0 34236.98 34870.80 282.48 o 6 3 0 14944.97 14224.84 240.24 o 7 3 0 1216.69 1200.66 116.20 o 8 3 0 5114.72 4765.62 152.54 o 9 3 0 1784.65 1764.05 129.37 o 10 3 0 1367.62 1101.71 167.60 o 11 3 0 1023.56 913.86 197.48 o 12 3 0 41613.02 41451.08 405.13 o 13 3 0 39.75 147.70 230.59 o 14 3 0 937.49 760.19 325.14 o 15 3 0 673.43 518.63 543.41 o 0 4 0 14365.00 13935.06 260.30 o 1 4 0 360.81 537.93 131.99 o 2 4 0 929.45 1018.06 117.78 o 3 4 0 253.14 496.60 116.00 o 4 4 0 104.23 369.65 132.76 o 5 4 0 9789.88 9278.36 191.75 o 6 4 0 67714.54 68292.62 692.39 o 7 4 0 13565.48 13464.69 150.63 o 8 4 0 457.99 616.31 124.63 o 9 4 0 35634.32 35750.41 330.78 o 10 4 0 1355.98 1154.61 162.32 o 11 4 0 147.77 355.26 186.77 o 12 4 0 6741.00 6282.39 299.28 o 13 4 0 198.02 302.75 304.23 o 14 4 0 3342.03 3466.77 384.00 o 15 4 0 3212.20 2464.41 560.94 o 1 5 0 3099.60 3358.48 145.28 o 2 5 0 2320.01 2146.02 139.67 o 3 5 0 160.20 395.75 146.81 o 4 5 0 12778.47 12072.06 172.57 o 5 5 0 3454.41 3410.72 195.05 o 6 5 0 9903.96 10108.97 172.06 o 7 5 0 28.37 164.45 99.72 o 8 5 0 25.34 226.32 116.68 o 9 5 0 12664.67 12949.85 171.31 o 10 5 0 9919.98 9798.16 179.02 o 11 5 0 625.35 743.80 191.75 o 12 5 0 31304.81 32416.38 545.80 o 13 5 0 140.34 203.65 289.20 o 14 5 0 403.83 489.36 358.43 o 15 5 0 11808.08 12341.93 691.78 o 0 6 0 764751.31 746318.38 13461.29 o 1 6 0 3049.23 3592.10 191.95 o 2 6 0 11163.92 11638.29 204.37 o 3 6 0 795.34 1139.43 184.98 o 4 6 0 0.07 271.76 158.75 o 5 6 0 27869.20 28014.85 240.10 o 6 6 0 229943.59 230986.14 1416.26 o 7 6 0 31404.87 31476.47 215.85 o 8 6 0 2678.79 2718.84 137.21 o 9 6 0 1406.03 1240.02 130.46 o 10 6 0 815.47 791.21 164.41 o 11 6 0 757.97 715.49 199.47 o 12 6 0 36553.91 35445.04 631.33 o 13 6 0 7.48 383.01 317.63 o 14 6 0 638.27 484.30 377.86 o 15 6 0 3035.08 3421.11 651.71 o 1 7 0 282.28 292.10 169.85 o 2 7 0 12393.33 12216.22 313.94 o 3 7 0 6775.16 7172.90 261.83 o 4 7 0 12307.00 12008.55 217.90 o 5 7 0 92.30 409.02 139.24 o 6 7 0 12542.26 12310.04 147.38 o 7 7 0 433.10 513.93 127.28 o 8 7 0 22775.82 22995.18 235.45 o 9 7 0 7957.65 8036.99 167.86 o 10 7 0 7616.92 7527.87 190.49 o 11 7 0 524.30 651.27 195.54 o 12 7 0 29.45 239.84 267.17 o 13 7 0 1155.08 1018.57 439.88 o 14 7 0 6988.83 6555.10 554.99 o 0 8 0 124116.33 124141.66 1617.11 o 1 8 0 1342.20 1150.37 274.88 o 2 8 0 14849.02 14761.77 284.24 o 3 8 0 75694.13 76446.48 483.15 o 4 8 0 9233.48 9728.80 198.09 o 5 8 0 33831.02 33518.90 248.99 o 6 8 0 53130.27 53980.42 511.19 o 7 8 0 20728.33 20576.01 211.25 o 8 8 0 8386.82 8332.88 185.48 o 9 8 0 5888.31 5827.26 202.23 o 10 8 0 376.13 488.31 190.55 o 11 8 0 413.59 359.68 226.83 o 12 8 0 11189.60 11248.73 457.17 o 13 8 0 1003.88 821.85 425.29 o 14 8 0 834.77 803.98 499.78 o 1 9 0 250.80 434.88 221.56 o 2 9 0 11646.61 10781.96 249.86 o 3 9 0 91.71 301.94 126.91 o 4 9 0 4453.22 4051.55 172.47 o 5 9 0 11866.72 11490.87 163.68 o 6 9 0 16823.28 16909.83 181.59 o 7 9 0 195.20 352.71 143.19 o 8 9 0 85.29 199.49 163.92 o 9 9 0 1288.54 1333.19 188.25 o 10 9 0 9912.85 10225.32 249.19 o 11 9 0 2755.79 2360.84 254.18 o 12 9 0 5563.33 5253.00 361.08 o 13 9 0 141.53 145.38 551.47 o 14 9 0 79.55 443.33 525.01 o 0 10 0 1896.59 2106.00 201.02 o 1 10 0 23026.60 22325.44 216.69 o 2 10 0 4914.10 4931.88 175.92 o 3 10 0 823.31 813.87 143.92 o 4 10 0 8932.89 9221.66 184.53 o 5 10 0 417.59 585.84 141.89 o 6 10 0 25676.54 25847.03 432.46 o 7 10 0 8211.60 7463.28 304.22 o 8 10 0 478.18 489.33 181.45 o 9 10 0 15.82 227.31 181.81 o 10 10 0 1124.25 1010.23 220.40 o 11 10 0 980.59 808.21 278.19 o 12 10 0 2096.35 2083.99 358.91 o 13 10 0 4476.59 4569.56 848.29 o 14 10 0 3263.51 3727.49 575.07 o 1 11 0 317.02 409.49 144.57 o 2 11 0 14530.62 15164.93 377.04 o 3 11 0 1407.62 1442.27 164.72 o 4 11 0 10566.35 10352.35 216.97 o 5 11 0 2653.04 2656.92 199.86 o 6 11 0 22105.40 22375.49 462.46 o 7 11 0 265.34 236.87 158.56 o 8 11 0 96.00 435.77 188.33 o 9 11 0 7697.30 7188.70 239.71 o 10 11 0 41.03 233.87 249.47 o 11 11 0 1026.68 1256.01 271.30 o 12 11 0 4312.10 4464.72 454.35 o 13 11 0 1356.84 1450.12 460.34 o 0 12 0 92133.99 95149.73 1051.13 o 1 12 0 40989.30 41140.08 449.00 o 2 12 0 15506.12 15483.23 269.71 o 3 12 0 485.80 755.79 163.84 o 4 12 0 2038.53 1975.14 180.27 o 5 12 0 3585.36 3739.76 200.09 o 6 12 0 117534.13 118384.88 870.08 o 7 12 0 9604.58 9170.58 282.77 o 8 12 0 106.58 439.06 219.79 o 9 12 0 1389.52 1464.85 238.46 o 10 12 0 1094.48 992.44 265.74 o 11 12 0 3600.65 3236.57 343.20 o 12 12 0 13281.77 13047.64 602.60 o 13 12 0 10474.81 10754.41 536.07 o 1 13 0 4037.27 4162.48 180.81 o 2 13 0 1530.23 1694.78 198.04 o 3 13 0 1756.70 1731.19 198.17 o 4 13 0 5163.41 4831.40 212.23 o 5 13 0 7506.66 7401.87 245.38 o 6 13 0 563.09 835.41 221.31 o 7 13 0 50.88 419.01 270.27 o 8 13 0 5426.00 5001.66 285.74 o 9 13 0 13121.45 12985.77 382.24 o 10 13 0 655.49 831.34 321.75 o 11 13 0 1871.44 1632.97 406.59 o 12 13 0 3455.35 3295.18 513.59 o 13 13 0 4200.95 4152.60 620.87 o 0 14 0 17021.34 17330.81 343.30 o 1 14 0 18558.71 18029.56 356.58 o 2 14 0 550.47 592.48 188.74 o 3 14 0 18388.12 18395.46 302.56 o 4 14 0 7640.14 7146.88 220.00 o 5 14 0 31965.74 32422.88 456.10 o 6 14 0 62177.88 62857.39 633.60 o 7 14 0 5189.67 5458.35 283.96 o 8 14 0 12591.70 12983.96 443.82 o 9 14 0 8380.41 7692.55 342.38 o 10 14 0 4576.63 4160.05 461.92 o 11 14 0 4734.67 4494.29 438.03 o 12 14 0 1593.33 1556.99 646.22 o 1 15 0 3509.22 3232.36 254.16 o 2 15 0 1805.30 1956.78 214.77 o 3 15 0 21571.73 20913.23 440.51 o 4 15 0 866.01 1034.08 253.35 o 5 15 0 892.31 929.05 225.87 o 6 15 0 4079.53 4491.33 284.44 o 7 15 0 137.42 368.49 258.97 o 8 15 0 275.26 292.70 254.46 o 9 15 0 446.03 748.93 344.50 o 10 15 0 2193.87 2186.34 435.46 o 11 15 0 14282.18 14932.90 616.58 o 12 15 0 3687.43 2685.78 592.55 o 0 16 0 6277.66 5909.86 330.83 o 1 16 0 5386.35 5097.83 462.76 o 2 16 0 1626.32 1537.36 235.15 o 3 16 0 35.23 216.76 201.97 o 4 16 0 7632.35 7380.06 296.23 o 5 16 0 1452.21 1388.66 269.30 o 6 16 0 2122.73 1738.20 284.31 o 7 16 0 284.68 507.76 275.36 o 8 16 0 15941.28 16575.11 394.54 o 9 16 0 548.07 620.32 370.59 o 10 16 0 4681.66 4270.82 419.66 o 11 16 0 1110.82 1068.22 460.09 o 1 17 0 2389.76 2346.99 279.60 o 2 17 0 3934.67 4199.19 287.07 o 3 17 0 4767.00 4458.41 290.49 o 4 17 0 3478.23 3504.37 313.68 o 5 17 0 2374.78 2506.97 326.69 o 6 17 0 6423.84 5782.34 310.77 o 7 17 0 1095.16 1047.68 287.26 o 8 17 0 662.71 975.80 319.61 o 9 17 0 3.95 356.71 411.85 o 10 17 0 183.36 15.37 553.89 o 11 17 0 3880.34 3372.37 559.27 o 0 18 0 68624.56 70398.27 950.40 o 1 18 0 19168.60 19260.30 367.97 o 2 18 0 5.52 236.52 252.96 o 3 18 0 1139.39 875.11 310.93 o 4 18 0 1197.07 990.88 312.80 o 5 18 0 1155.52 965.64 309.87 o 6 18 0 10683.62 9998.54 388.71 o 7 18 0 4351.47 3653.71 342.97 o 8 18 0 6594.41 6482.62 380.04 o 9 18 0 2549.84 3413.24 539.51 o 10 18 0 578.15 900.77 545.95 o 1 19 0 1043.29 1375.55 364.30 o 2 19 0 1732.97 1390.77 297.89 o 3 19 0 3359.48 2742.98 346.38 o 4 19 0 6421.04 6419.30 379.05 o 5 19 0 40.76 387.46 314.38 o 6 19 0 996.66 1197.48 327.26 o 7 19 0 199.44 349.44 325.24 o 8 19 0 1573.10 1017.35 446.14 o 9 19 0 733.74 417.00 420.88 o 0 20 0 25212.49 24920.71 1038.70 o 1 20 0 43306.64 46281.38 869.82 o 2 20 0 2252.71 2484.22 346.80 o 3 20 0 10913.51 10453.84 410.68 o 4 20 0 3150.80 2990.24 384.50 o 5 20 0 13022.88 12679.73 547.33 o 6 20 0 7690.41 6510.27 439.45 o 7 20 0 2420.36 2527.87 386.91 o 8 20 0 50.06 587.14 425.96 o 1 21 0 81.55 404.22 365.02 o 2 21 0 229.21 382.07 312.73 o 3 21 0 659.36 646.13 343.41 o 4 21 0 6821.75 7084.18 450.00 o 5 21 0 1209.76 1048.70 514.97 o 6 21 0 84.21 40.45 663.10 o 7 21 0 280.12 883.16 491.68 o 0 22 0 1291.22 1096.37 603.80 o 1 22 0 2128.06 2275.24 435.88 o 2 22 0 6959.62 7214.29 695.30 o 3 22 0 447.99 723.93 407.78 o 4 22 0 5652.55 5076.50 482.29 o 5 22 0 2726.74 3174.20 491.61 o 6 22 0 13.07 0.00 409.11 o 1 23 0 491.03 265.60 436.48 o 2 23 0 43.25 0.00 426.59 o 3 23 0 436.16 529.14 409.19 o 4 23 0 3476.52 2910.08 409.73 o 0 24 0 9830.58 8480.28 743.09 o 1 24 0 947.01 945.80 500.51 o -15 0 1 975.75 754.54 564.10 o -13 0 1 693.20 965.50 455.16 o -11 0 1 3780.97 3499.32 335.65 o -9 0 1 13092.67 13036.70 272.89 o -7 0 1 1379.03 1354.76 191.58 o -5 0 1 8525.37 8653.15 320.80 o -3 0 1 64813.25 63929.78 554.76 o 3 0 1 24270.70 24656.07 255.59 o 5 0 1 68353.21 67342.01 498.22 o 7 0 1 5092.22 4829.93 294.82 o 9 0 1 119053.36 118844.65 1077.61 o 11 0 1 2764.84 2618.29 296.01 o 13 0 1 3780.78 2815.66 510.66 o 15 0 1 50679.61 51073.73 1231.18 o -15 1 1 2599.85 2508.43 425.95 o -14 1 1 4418.16 4392.07 335.17 o -13 1 1 674.73 607.18 254.31 o -12 1 1 66424.37 66057.19 735.55 o -11 1 1 1989.36 2016.03 232.40 o -10 1 1 461.44 481.63 169.84 o -9 1 1 3335.55 3062.72 149.37 o -8 1 1 5205.31 4967.68 150.21 o -7 1 1 2055.41 2123.41 131.55 o -6 1 1 480302.28 489335.75 7675.78 o -5 1 1 20284.39 20594.86 216.19 o -4 1 1 1653.42 1758.54 130.61 o -3 1 1 43004.45 43392.86 344.44 o -2 1 1 16626.11 17006.95 267.11 o 2 1 1 10204.25 10101.33 117.30 o 3 1 1 47024.84 46266.41 291.10 o 4 1 1 509.85 645.91 119.08 o 5 1 1 1048.19 1608.89 144.47 o 6 1 1 120291.97 121220.98 786.11 o 7 1 1 5.03 213.27 111.59 o 8 1 1 8234.95 8385.31 145.76 o 9 1 1 2765.38 2653.60 156.54 o 10 1 1 5993.20 5922.85 192.37 o 11 1 1 90.11 184.05 194.97 o 12 1 1 1170.68 542.44 223.05 o 13 1 1 59.08 0.00 257.37 o 14 1 1 3087.50 3357.91 449.45 o 15 1 1 3009.07 4295.66 638.18 o -15 2 1 337.74 218.86 339.67 o -14 2 1 412.53 455.01 373.58 o -13 2 1 50.15 346.36 262.47 o -12 2 1 1613.98 1332.28 246.02 o -11 2 1 11931.17 12282.96 254.05 o -10 2 1 2807.55 2492.09 176.48 o -9 2 1 5669.98 5504.90 172.37 o -8 2 1 7.71 97.62 105.51 o -7 2 1 405.16 603.36 131.00 o -6 2 1 3843.62 3979.70 204.42 o -5 2 1 20985.73 21051.42 219.52 o -4 2 1 12.65 320.73 137.50 o -3 2 1 10903.23 10206.56 153.38 o -2 2 1 1405.35 1446.77 93.18 o -1 2 1 8074.69 7929.80 242.68 o 1 2 1 4846.12 5007.41 116.00 o 2 2 1 9350.83 9116.58 129.49 o 3 2 1 8631.19 8422.52 115.09 o 4 2 1 30.94 270.13 129.71 o 5 2 1 11205.21 11202.21 170.65 o 6 2 1 88588.35 87466.00 538.71 o 7 2 1 834.67 880.20 108.98 o 8 2 1 1701.42 1690.57 144.22 o 9 2 1 21790.37 21837.04 216.45 o 10 2 1 711.79 763.09 164.42 o 11 2 1 18552.02 18553.99 262.13 o 12 2 1 16169.61 15949.38 271.42 o 13 2 1 770.29 550.11 270.00 o 14 2 1 1663.17 1556.51 458.28 o 15 2 1 14409.57 14507.12 686.93 o -15 3 1 13852.77 14133.33 564.25 o -14 3 1 601.61 614.29 272.65 o -13 3 1 796.88 797.15 276.24 o -12 3 1 12.44 165.21 243.93 o -11 3 1 702.38 658.45 211.58 o -10 3 1 1952.05 1742.81 181.53 o -9 3 1 193.56 327.49 130.02 o -8 3 1 9731.66 9844.64 176.42 o -7 3 1 2008.28 2121.45 123.03 o -6 3 1 14904.37 14737.89 405.55 o -5 3 1 55.46 196.93 149.17 o -4 3 1 532.94 710.21 145.94 o -3 3 1 6218.81 5939.78 135.76 o -2 3 1 288.29 483.74 95.93 o -1 3 1 1653.96 1795.14 103.99 o 0 3 1 6800.06 6770.72 131.60 o 1 3 1 10089.58 9690.82 187.52 o 2 3 1 328.50 335.21 121.21 o 3 3 1 75308.16 73789.26 863.80 o 4 3 1 2774.48 2539.48 141.78 o 5 3 1 2966.39 2960.71 169.82 o 6 3 1 11450.91 11111.05 233.07 o 7 3 1 8643.67 8518.87 170.15 o 8 3 1 5079.41 4895.39 139.73 o 9 3 1 15946.71 16391.99 199.77 o 10 3 1 744.83 897.09 168.03 o 11 3 1 163.86 230.94 191.86 o 12 3 1 1295.92 1436.26 257.20 o 13 3 1 1232.87 1088.44 253.04 o 14 3 1 1619.65 1815.99 408.61 o 15 3 1 3884.23 3307.44 537.32 o -15 4 1 1230.60 1225.01 575.40 o -14 4 1 60.99 272.56 277.41 o -13 4 1 2121.36 2172.55 319.85 o -12 4 1 410.32 270.24 271.73 o -11 4 1 1074.46 1163.02 228.30 o -10 4 1 2418.90 2533.60 188.37 o -9 4 1 28.04 103.22 120.97 o -8 4 1 4.52 212.85 108.57 o -7 4 1 783.91 864.85 121.58 o -6 4 1 784.99 1090.01 147.08 o -5 4 1 5545.69 5113.65 176.50 o -4 4 1 21865.84 20954.88 235.45 o -3 4 1 2860.41 3000.29 120.64 o -2 4 1 10205.79 9889.62 138.73 o -1 4 1 100.69 23.73 171.59 o 0 4 1 24580.27 24780.83 575.33 o 1 4 1 172.86 324.49 136.61 o 2 4 1 16373.63 15457.76 244.45 o 3 4 1 27946.68 26796.46 220.28 o 4 4 1 2534.64 2310.32 145.00 o 5 4 1 17237.52 16910.46 235.39 o 6 4 1 83758.20 82763.70 669.17 o 7 4 1 2925.85 2842.26 116.02 o 8 4 1 81.11 260.12 115.63 o 9 4 1 4027.13 4017.29 157.82 o 10 4 1 4753.75 4843.80 213.52 o 11 4 1 1340.71 1114.16 189.55 o 12 4 1 7951.10 7790.09 299.51 o 13 4 1 1641.09 1470.96 303.70 o 14 4 1 33.08 751.20 609.65 o 15 4 1 13813.28 14673.60 768.43 o -15 5 1 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