#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2200876.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_2200876_Fobs loop_ _publ_author_name 'Angeli Mary, P. A.' 'Dhanuskodi, S.' 'Thamotharan, S.' 'Parthasarathi, V.' _publ_section_title ; Ammonium 2,7-dimethyl-5-bora-1,4,6,9-tetroxaspiro[4.4]nonane-3,8-dionate (ammonium borodilactate) ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o45 _journal_page_last o47 _journal_volume 58 _journal_year 2002 _space_group_IT_number 20 _symmetry_space_group_name_Hall 'C 2c 2' _symmetry_space_group_name_H-M 'C 2 2 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.3254 _cell_length_b 11.9482 _cell_length_c 8.5578 _exptl_crystal_F_000 432.00 _reflns_d_resolution_high 0.8219 _[local]_cod_data_source_file ci6086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DI-LACTATE /C6 H12 O6 B1 N1 /c2221' _shelx_refln_list_code 4 _shelx_f_calc_maximum 107.26 _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+1/2' 'x, -y, -z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -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 0 528.93 503.77 6.56 o 4 0 0 2201.04 2430.11 22.70 o 6 0 0 325.37 366.09 2.09 o 8 0 0 64.35 63.95 1.09 o 10 0 0 71.81 66.82 1.06 o 1 1 0 2.46 5.43 2.42 o 3 1 0 361.69 331.98 2.01 o 5 1 0 69.98 83.76 0.62 o 7 1 0 35.60 40.75 0.58 o 9 1 0 373.62 396.98 2.61 o 11 1 0 40.60 39.80 0.47 o 0 2 0 5714.93 5474.82 24.57 o 2 2 0 244.77 291.61 2.13 o 4 2 0 237.14 237.02 0.93 o 6 2 0 11.99 14.28 0.48 o 8 2 0 9.37 10.31 3.95 o 10 2 0 6.70 6.13 0.42 o 1 3 0 7305.60 7084.50 332.78 o 3 3 0 4410.60 4798.13 167.32 o 5 3 0 8.42 16.02 0.53 o 7 3 0 62.63 62.96 0.74 o 9 3 0 64.40 67.65 0.81 o 11 3 0 1.94 1.70 0.12 o 0 4 0 824.48 745.64 10.36 o 2 4 0 4272.64 4277.78 249.28 o 4 4 0 1214.19 1363.87 10.39 o 6 4 0 62.27 70.37 0.84 o 8 4 0 663.69 641.11 6.29 o 10 4 0 5.01 5.23 0.35 o 1 5 0 359.67 347.83 1.08 o 3 5 0 750.27 855.30 27.79 o 5 5 0 1010.56 1092.49 14.75 o 7 5 0 439.99 432.85 6.48 o 9 5 0 61.06 66.24 1.35 o 0 6 0 447.00 376.89 1.77 o 2 6 0 8.74 10.02 0.38 o 4 6 0 22.44 23.80 0.42 o 6 6 0 122.16 116.00 1.26 o 8 6 0 144.99 132.79 2.74 o 10 6 0 10.03 11.60 0.35 o 1 7 0 861.83 811.66 2.11 o 3 7 0 850.05 853.73 17.11 o 5 7 0 24.82 25.03 1.62 o 7 7 0 0.13 1.24 0.46 o 9 7 0 2.05 2.05 0.18 o 0 8 0 1352.94 1329.55 4.21 o 2 8 0 32.62 41.65 4.65 o 4 8 0 26.84 33.10 4.58 o 6 8 0 327.41 332.29 4.92 o 8 8 0 19.67 19.40 0.37 o 1 9 0 49.11 65.99 3.71 o 3 9 0 265.72 222.25 1.41 o 5 9 0 121.54 122.24 3.77 o 7 9 0 35.39 41.21 0.86 o 0 10 0 0.95 1.07 0.16 o 2 10 0 32.61 31.77 0.57 o 4 10 0 0.07 -0.02 0.37 o 6 10 0 15.11 19.49 0.53 o 8 10 0 9.58 8.52 0.25 o 1 11 0 58.40 55.17 1.36 o 3 11 0 525.72 521.04 13.91 o 5 11 0 13.36 12.36 0.36 o 7 11 0 17.45 16.77 0.46 o 0 12 0 92.82 74.65 1.18 o 2 12 0 16.10 13.32 0.34 o 4 12 0 2.88 3.09 0.23 o 6 12 0 0.44 0.46 0.21 o 1 13 0 138.54 143.75 1.49 o 3 13 0 10.46 10.22 0.31 o 5 13 0 1.23 1.22 0.16 o 2 14 0 16.82 14.68 0.38 o 2 0 1 7349.95 7486.75 34.85 o 4 0 1 413.16 403.36 1.70 o 6 0 1 687.60 717.77 3.04 o 8 0 1 10.86 10.43 0.32 o 10 0 1 25.52 23.42 0.66 o -11 1 1 18.08 18.27 0.46 o -9 1 1 75.17 85.02 1.29 o -7 1 1 131.37 159.35 1.61 o -5 1 1 408.84 402.46 1.95 o -3 1 1 1339.08 1245.81 14.11 o -1 1 1 4774.42 5124.76 16.94 o 1 1 1 4789.06 4736.46 23.04 o 3 1 1 1339.24 1225.10 14.10 o 5 1 1 417.05 420.34 1.99 o 7 1 1 131.58 159.11 1.61 o 9 1 1 75.21 86.36 1.27 o 11 1 1 18.05 16.94 0.46 o -10 2 1 23.59 20.67 0.53 o -8 2 1 204.44 208.38 1.98 o -6 2 1 286.72 314.06 2.04 o -4 2 1 728.50 782.72 2.49 o -2 2 1 3522.21 3862.42 34.05 o 0 2 1 11504.88 12069.90 45.56 o 2 2 1 3522.24 3538.24 23.64 o 4 2 1 713.63 753.39 2.44 o 6 2 1 286.54 309.38 2.03 o 8 2 1 203.58 201.42 1.94 o 10 2 1 23.32 21.67 0.62 o -11 3 1 39.58 39.64 0.60 o -9 3 1 383.33 391.00 2.66 o -7 3 1 26.37 30.61 0.77 o -5 3 1 588.84 643.43 2.71 o -3 3 1 27.51 21.46 8.05 o -1 3 1 3969.22 4061.30 25.67 o 1 3 1 3989.60 3691.84 24.71 o 3 3 1 26.66 34.07 0.49 o 5 3 1 585.86 630.53 2.69 o 7 3 1 25.63 28.52 0.74 o 9 3 1 383.26 387.67 2.64 o 11 3 1 39.62 40.47 0.61 o -10 4 1 88.11 91.04 1.12 o -8 4 1 123.97 115.88 1.50 o -6 4 1 127.67 125.88 1.39 o -4 4 1 933.97 949.41 5.64 o -2 4 1 1542.20 1555.93 17.57 o 0 4 1 1214.25 1219.53 14.11 o 2 4 1 1544.96 1463.82 17.29 o 4 4 1 938.88 892.15 3.04 o 6 4 1 129.09 119.29 1.36 o 8 4 1 123.50 115.34 1.50 o 10 4 1 88.66 85.94 1.09 o -9 5 1 93.80 92.75 1.25 o -7 5 1 5.70 7.01 0.29 o -5 5 1 474.70 501.43 1.86 o -3 5 1 1576.26 1528.44 20.80 o -1 5 1 33.61 28.67 0.46 o 1 5 1 34.07 31.86 0.49 o 3 5 1 1573.78 1550.38 21.33 o 5 5 1 473.71 467.39 2.51 o 7 5 1 5.07 4.54 0.25 o 9 5 1 94.22 92.51 1.25 o -10 6 1 12.48 12.48 0.35 o -8 6 1 27.01 24.83 0.71 o -6 6 1 387.57 384.71 1.86 o -4 6 1 317.85 389.10 2.28 o -2 6 1 181.67 193.02 1.38 o 0 6 1 1553.80 1538.84 20.25 o 2 6 1 178.55 193.63 1.39 o 4 6 1 317.23 361.05 2.19 o 6 6 1 388.76 361.70 2.56 o 8 6 1 26.92 25.03 0.71 o -9 7 1 33.44 31.63 0.68 o -7 7 1 47.40 42.27 0.68 o -5 7 1 215.13 232.09 1.99 o -3 7 1 16.68 16.41 0.44 o -1 7 1 339.90 332.10 1.94 o 1 7 1 340.00 347.78 1.98 o 3 7 1 16.55 14.76 0.43 o 5 7 1 215.43 218.36 1.93 o 7 7 1 46.79 43.47 0.94 o -8 8 1 2.90 3.90 0.16 o -6 8 1 436.56 451.82 2.99 o -4 8 1 103.02 117.65 1.45 o -2 8 1 135.31 130.30 1.38 o 0 8 1 14.78 13.48 0.41 o 2 8 1 136.95 130.71 1.38 o 4 8 1 102.98 110.10 1.40 o 6 8 1 438.44 432.98 2.93 o -7 9 1 7.18 7.80 0.28 o -5 9 1 75.49 69.84 1.19 o -3 9 1 651.83 665.84 3.49 o -1 9 1 258.26 260.96 2.06 o 1 9 1 259.10 258.76 2.05 o 3 9 1 652.06 660.66 3.48 o 5 9 1 75.58 71.69 1.21 o -8 10 1 106.38 103.71 0.98 o -6 10 1 5.88 4.37 0.23 o -4 10 1 13.20 14.41 0.42 o -2 10 1 58.35 62.21 1.10 o 0 10 1 38.15 38.27 0.86 o 2 10 1 58.17 58.57 1.09 o 4 10 1 12.95 14.88 0.48 o -7 11 1 17.27 18.09 0.47 o -5 11 1 13.73 15.06 0.43 o -3 11 1 119.80 118.65 1.49 o -1 11 1 117.47 112.49 1.48 o 1 11 1 115.61 108.60 1.46 o 3 11 1 119.41 115.92 1.50 o -6 12 1 8.25 7.36 0.24 o -4 12 1 73.48 69.55 1.03 o -2 12 1 96.68 92.60 1.28 o 0 12 1 0.53 3.49 0.22 o 2 12 1 96.18 92.24 1.28 o -3 13 1 62.24 66.26 0.93 o -1 13 1 87.90 88.43 1.17 o 1 13 1 87.52 85.68 1.12 o -2 14 1 28.99 28.97 0.55 o 0 14 1 142.50 144.44 1.23 o 0 0 2 2113.80 1982.08 15.18 o 2 0 2 564.19 554.85 1.65 o 4 0 2 122.95 158.55 1.13 o 6 0 2 91.27 78.12 1.04 o 8 0 2 269.79 256.95 2.20 o 10 0 2 16.28 16.90 0.47 o -11 1 2 43.37 39.38 0.62 o -9 1 2 174.38 180.35 1.79 o -7 1 2 586.25 610.49 3.18 o -5 1 2 1401.66 1487.79 4.10 o -3 1 2 397.79 408.88 1.59 o -1 1 2 1703.40 1574.58 13.00 o 1 1 2 1706.90 1537.47 13.90 o 3 1 2 404.64 406.62 1.59 o 5 1 2 1406.68 1479.12 4.09 o 7 1 2 583.67 598.60 3.15 o 9 1 2 175.37 178.78 1.83 o 11 1 2 43.72 38.89 0.62 o -10 2 2 7.52 7.60 0.27 o -8 2 2 202.57 222.55 2.04 o -6 2 2 692.38 761.20 3.30 o -4 2 2 114.19 112.67 0.99 o -2 2 2 6467.28 6916.25 54.80 o 0 2 2 69.98 71.92 0.55 o 2 2 2 6489.27 6760.45 38.83 o 4 2 2 113.00 105.69 0.96 o 6 2 2 690.33 743.24 3.26 o 8 2 2 203.39 221.35 2.04 o 10 2 2 7.47 7.58 0.26 o -9 3 2 190.54 198.58 1.88 o -7 3 2 37.30 32.74 0.78 o -5 3 2 350.25 368.27 2.10 o -3 3 2 1555.27 1532.49 17.73 o -1 3 2 123.41 120.83 0.82 o 1 3 2 121.80 112.18 0.79 o 3 3 2 1564.01 1455.87 18.66 o 5 3 2 354.34 369.43 2.10 o 7 3 2 36.48 28.62 0.75 o 9 3 2 191.53 193.45 1.86 o -10 4 2 21.42 21.57 0.58 o -8 4 2 2.18 2.29 0.22 o -6 4 2 27.83 33.70 0.77 o -4 4 2 1151.26 1254.19 2.78 o -2 4 2 365.64 351.74 1.65 o 0 4 2 6792.18 7071.37 42.79 o 2 4 2 364.09 333.08 1.60 o 4 4 2 1146.45 1215.38 3.79 o 6 4 2 28.04 31.86 0.75 o 8 4 2 1.91 1.97 0.22 o 10 4 2 21.34 22.09 0.55 o -9 5 2 34.72 36.04 0.78 o -7 5 2 150.96 136.24 1.63 o -5 5 2 113.66 110.04 2.31 o -3 5 2 1564.44 1644.67 22.70 o -1 5 2 1501.15 1474.15 19.21 o 1 5 2 1506.76 1416.22 18.95 o 3 5 2 1575.38 1623.50 4.30 o 5 5 2 115.92 105.06 1.27 o 7 5 2 152.14 132.79 1.57 o 9 5 2 35.47 35.58 0.78 o -10 6 2 6.95 6.77 0.23 o -8 6 2 49.92 55.33 1.01 o -6 6 2 396.50 422.72 1.95 o -4 6 2 386.25 390.83 2.35 o -2 6 2 123.07 112.05 1.12 o 0 6 2 374.90 383.65 1.96 o 2 6 2 121.87 112.04 1.12 o 4 6 2 385.12 363.67 2.27 o 6 6 2 395.67 401.43 2.75 o 8 6 2 48.87 51.08 1.00 o -9 7 2 20.70 20.75 0.54 o -7 7 2 91.25 94.21 0.96 o -5 7 2 25.82 28.23 0.76 o -3 7 2 1116.66 1144.60 4.09 o -1 7 2 680.01 714.91 2.95 o 1 7 2 683.48 668.27 2.94 o 3 7 2 1119.09 1111.47 4.14 o 5 7 2 25.30 24.38 0.72 o 7 7 2 93.99 91.42 1.33 o -8 8 2 66.95 62.16 0.67 o -6 8 2 116.94 119.88 1.53 o -4 8 2 252.01 245.67 2.10 o -2 8 2 127.25 138.91 1.46 o 0 8 2 28.40 31.86 0.70 o 2 8 2 124.29 133.24 1.43 o 4 8 2 254.03 233.93 2.10 o 6 8 2 116.75 109.45 1.46 o -7 9 2 0.37 0.74 0.27 o -5 9 2 392.88 395.52 2.80 o -3 9 2 31.93 29.05 0.77 o -1 9 2 207.81 203.52 1.86 o 1 9 2 206.51 209.09 1.89 o 3 9 2 31.18 28.30 0.77 o 5 9 2 393.17 374.92 2.72 o -6 10 2 26.02 29.78 0.73 o -4 10 2 417.17 416.23 2.81 o -2 10 2 38.36 33.92 0.85 o 0 10 2 16.10 16.91 0.52 o 2 10 2 36.94 33.41 0.82 o 4 10 2 416.30 409.29 2.85 o -7 11 2 7.90 8.71 0.26 o -5 11 2 9.25 11.29 0.34 o -3 11 2 56.71 60.29 1.08 o -1 11 2 15.01 14.41 0.42 o 1 11 2 15.75 15.86 0.48 o 3 11 2 56.77 62.11 1.07 o -6 12 2 31.23 28.95 0.52 o -4 12 2 52.84 55.10 0.90 o -2 12 2 77.88 84.84 1.20 o 0 12 2 107.32 112.39 1.41 o 2 12 2 76.98 78.95 1.18 o -3 13 2 61.73 59.29 0.86 o -1 13 2 27.53 26.56 0.64 o 1 13 2 26.94 24.28 0.61 o -2 14 2 16.03 18.57 0.44 o 0 14 2 6.02 4.97 0.21 o 2 0 3 2334.18 2347.09 22.13 o 4 0 3 475.49 501.28 2.18 o 6 0 3 639.05 648.86 3.12 o 8 0 3 146.35 153.55 1.69 o 10 0 3 54.49 60.45 0.92 o -9 1 3 316.63 308.58 2.30 o -7 1 3 356.44 348.30 2.51 o -5 1 3 163.36 182.72 1.51 o -3 1 3 313.86 308.15 1.54 o -1 1 3 1464.65 1406.92 40.85 o 1 1 3 1453.93 1338.98 15.48 o 3 1 3 315.94 309.41 1.60 o 5 1 3 161.09 176.69 1.49 o 7 1 3 353.55 345.63 2.50 o 9 1 3 317.53 305.32 2.29 o -10 2 3 17.13 18.31 0.53 o -8 2 3 91.93 92.65 1.34 o -6 2 3 182.65 182.63 1.68 o -4 2 3 929.99 943.35 3.13 o -2 2 3 1318.79 1296.42 24.69 o 0 2 3 7394.49 7042.68 42.19 o 2 2 3 1318.95 1244.60 16.47 o 4 2 3 934.75 947.32 3.23 o 6 2 3 182.93 174.12 1.64 o 8 2 3 93.20 92.78 1.34 o 10 2 3 17.33 18.12 0.54 o -9 3 3 12.24 11.09 0.33 o -7 3 3 59.87 50.20 0.99 o -5 3 3 80.99 81.37 1.06 o -3 3 3 1634.14 1670.31 16.47 o -1 3 3 1276.91 1311.05 16.88 o 1 3 3 1268.12 1296.17 16.90 o 3 3 3 1647.72 1634.31 21.68 o 5 3 3 81.86 80.59 1.06 o 7 3 3 59.18 51.30 1.00 o 9 3 3 12.24 10.88 0.33 o -10 4 3 2.15 2.97 0.19 o -8 4 3 173.41 186.35 1.87 o -6 4 3 296.48 288.69 2.22 o -4 4 3 151.87 164.15 1.23 o -2 4 3 902.94 1063.91 3.22 o 0 4 3 41.64 37.83 0.57 o 2 4 3 909.86 1017.20 3.15 o 4 4 3 151.67 155.43 1.39 o 6 4 3 294.02 286.69 2.22 o 8 4 3 175.03 187.30 1.87 o 10 4 3 2.06 1.94 0.18 o -9 5 3 20.06 17.88 0.48 o -7 5 3 181.93 191.80 1.89 o -5 5 3 11.02 13.09 1.63 o -3 5 3 850.70 801.86 3.14 o -1 5 3 2257.40 2191.22 26.09 o 1 5 3 2259.87 2165.31 26.09 o 3 5 3 851.61 762.56 3.06 o 5 5 3 11.33 11.58 0.35 o 7 5 3 181.39 185.18 1.90 o 9 5 3 20.03 17.66 0.48 o -8 6 3 18.77 17.93 0.52 o -6 6 3 30.71 30.26 0.57 o -4 6 3 1224.30 1275.41 4.56 o -2 6 3 621.57 590.19 2.75 o 0 6 3 496.26 523.98 2.44 o 2 6 3 620.42 579.35 2.73 o 4 6 3 1227.87 1204.18 4.43 o 6 6 3 30.48 28.03 0.79 o 8 6 3 18.03 16.73 0.49 o -9 7 3 45.63 43.93 0.70 o -7 7 3 7.65 7.84 0.20 o -5 7 3 591.14 590.60 3.36 o -3 7 3 25.80 31.49 0.73 o -1 7 3 93.59 103.58 1.20 o 1 7 3 96.60 105.60 1.21 o 3 7 3 25.02 30.25 0.73 o 5 7 3 590.99 554.84 3.25 o 7 7 3 7.32 7.45 0.29 o -8 8 3 0.26 0.53 0.17 o -6 8 3 218.35 223.36 2.05 o -4 8 3 261.26 255.21 2.19 o -2 8 3 293.88 281.27 2.20 o 0 8 3 6.04 5.39 0.22 o 2 8 3 292.22 288.03 2.22 o 4 8 3 259.96 244.61 2.14 o 6 8 3 216.94 206.16 1.97 o -7 9 3 24.87 21.93 0.59 o -5 9 3 10.80 13.48 0.41 o -3 9 3 522.78 514.83 3.13 o -1 9 3 51.04 48.48 0.95 o 1 9 3 51.03 47.71 0.96 o 3 9 3 520.62 490.82 3.12 o 5 9 3 10.57 7.72 0.29 o -6 10 3 102.88 96.02 1.19 o -4 10 3 4.64 5.21 0.26 o -2 10 3 148.18 145.59 1.65 o 0 10 3 61.89 61.90 1.12 o 2 10 3 147.32 144.57 1.68 o 4 10 3 4.59 4.92 0.27 o -5 11 3 14.71 13.39 0.39 o -3 11 3 325.26 339.34 2.41 o -1 11 3 58.42 63.96 1.12 o 1 11 3 57.65 62.50 1.10 o 3 11 3 321.01 320.35 2.40 o -4 12 3 1.46 0.86 0.25 o -2 12 3 4.83 5.19 0.25 o 0 12 3 53.45 57.01 0.98 o 2 12 3 4.91 5.21 0.25 o -3 13 3 10.02 8.93 0.26 o -1 13 3 28.83 28.14 0.62 o 1 13 3 28.93 27.60 0.62 o 0 0 4 121.14 121.96 0.96 o 2 0 4 29.57 32.12 0.54 o 4 0 4 5.74 6.66 0.21 o 6 0 4 20.87 24.00 0.67 o 8 0 4 67.11 59.17 1.07 o 10 0 4 66.38 62.22 0.86 o -9 1 4 18.66 17.75 0.51 o -7 1 4 21.22 22.15 0.60 o -5 1 4 29.03 32.69 0.71 o -3 1 4 261.83 240.57 1.60 o -1 1 4 30.33 24.41 0.32 o 1 1 4 30.23 28.35 0.50 o 3 1 4 260.43 230.12 1.56 o 5 1 4 29.49 40.96 0.79 o 7 1 4 22.32 22.62 0.62 o 9 1 4 18.06 16.80 0.49 o -10 2 4 81.04 78.20 0.91 o -8 2 4 259.86 262.94 2.22 o -6 2 4 394.95 390.14 2.59 o -4 2 4 79.02 77.20 0.98 o -2 2 4 1683.13 1674.85 15.58 o 0 2 4 1573.54 1623.07 20.45 o 2 2 4 1679.82 1647.48 21.92 o 4 2 4 77.27 76.00 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