#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/61/2016144.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_2016144_Fobs loop_ _publ_author_name 'Tombul, Mustafa' 'Guven, Kutalmis' 'B\"uy\"ukg\"ung\"or, Orhan' 'Aktas, Huseyin' 'Durlu, Tahsin Nuri' _publ_section_title ; Dipotassium maleate with boric acid ; _journal_coeditor_code GA3059 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m430 _journal_page_last m432 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 6.4968 _cell_length_b 10.2591 _cell_length_c 13.3852 _exptl_crystal_F_000 512.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file ga3059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mt123_son' _shelx_refln_list_code 4 _shelx_f_calc_maximum 128.19 _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, z+1/2' 'x+1/2, -y+1/2, -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 4 0 0 63.44 80.67 2.77 o 6 0 0 49.58 52.46 2.92 o 8 0 0 250.39 255.82 5.88 o 1 1 0 824.11 929.59 7.61 o 2 1 0 702.37 689.20 6.81 o 3 1 0 7114.18 7147.51 16.31 o 4 1 0 151.67 141.99 3.20 o 5 1 0 0.15 1.78 2.16 o 6 1 0 955.24 953.57 16.41 o 7 1 0 59.97 59.40 1.75 o 0 2 0 1607.44 1712.91 68.44 o 1 2 0 444.08 413.45 25.39 o 2 2 0 2130.51 2112.66 62.36 o 3 2 0 2487.02 2581.67 10.21 o 4 2 0 402.78 431.22 4.56 o 5 2 0 1194.29 1238.93 18.68 o 6 2 0 22.27 19.86 1.50 o 7 2 0 104.12 93.70 1.77 o 1 3 0 1639.74 1568.14 97.66 o 2 3 0 12783.79 11103.53 633.42 o 3 3 0 555.36 533.71 17.84 o 4 3 0 11.28 20.35 1.51 o 5 3 0 198.40 210.61 10.79 o 6 3 0 544.55 566.76 12.37 o 7 3 0 25.34 28.36 1.66 o 0 4 0 5239.96 5272.83 207.11 o 1 4 0 30.40 19.15 1.40 o 2 4 0 1168.27 1134.23 76.49 o 3 4 0 360.19 384.26 23.90 o 4 4 0 534.83 595.50 32.11 o 5 4 0 801.89 791.42 37.99 o 6 4 0 4.72 4.97 2.05 o 7 4 0 148.34 145.37 8.10 o 1 5 0 179.69 222.51 9.09 o 2 5 0 49.35 53.76 1.95 o 3 5 0 44.21 47.35 3.67 o 4 5 0 981.52 945.05 64.41 o 5 5 0 70.04 82.72 6.84 o 6 5 0 119.10 122.99 11.61 o 7 5 0 105.91 110.80 6.24 o 0 6 0 389.56 439.81 26.45 o 1 6 0 929.18 966.40 39.44 o 2 6 0 0.76 2.10 1.27 o 3 6 0 113.25 109.34 5.56 o 4 6 0 62.97 54.94 3.19 o 5 6 0 121.27 118.70 8.11 o 6 6 0 109.83 102.40 15.70 o 7 6 0 189.43 178.25 24.03 o 1 7 0 208.10 218.37 9.91 o 2 7 0 82.04 91.67 3.31 o 3 7 0 388.81 390.47 14.05 o 4 7 0 382.37 381.68 13.21 o 5 7 0 0.15 1.21 1.85 o 6 7 0 134.85 123.32 9.56 o 0 8 0 1280.40 1224.80 84.47 o 1 8 0 149.47 161.31 5.89 o 2 8 0 25.71 28.88 1.81 o 3 8 0 230.20 236.67 3.76 o 4 8 0 0.26 -0.17 1.35 o 5 8 0 288.05 287.79 8.78 o 6 8 0 5.95 3.79 2.17 o 1 9 0 245.85 265.02 10.69 o 2 9 0 1378.86 1342.87 82.06 o 3 9 0 110.33 102.57 2.92 o 4 9 0 120.17 120.73 1.77 o 5 9 0 1.51 2.25 1.69 o 0 10 0 20.86 21.80 1.56 o 1 10 0 20.37 20.38 1.39 o 2 10 0 8.74 7.11 1.56 o 3 10 0 83.53 77.40 1.85 o 4 10 0 163.26 161.08 3.98 o 1 11 0 107.47 108.04 7.85 o 2 11 0 29.76 26.90 1.69 o 3 11 0 377.90 382.36 8.50 o 0 12 0 1218.82 1164.68 112.43 o 1 12 0 0.20 -0.13 1.42 o 2 12 0 77.76 82.54 4.46 o 1 0 1 6.30 21.83 2.56 o 2 0 1 4052.82 4302.15 13.97 o 3 0 1 547.35 544.34 4.85 o 4 0 1 1003.78 1025.17 12.30 o 5 0 1 664.97 690.51 9.94 o 6 0 1 11.47 16.96 2.24 o 7 0 1 31.76 35.61 1.34 o -7 1 1 65.69 65.87 2.16 o -6 1 1 605.94 621.69 13.32 o -5 1 1 10.71 13.34 1.44 o -4 1 1 263.85 276.95 2.41 o -3 1 1 351.50 424.00 4.48 o -2 1 1 3627.96 3615.60 91.19 o -1 1 1 177.00 183.89 3.23 o 0 1 1 765.65 797.17 23.72 o 1 1 1 169.84 174.67 8.83 o 2 1 1 3605.98 3535.24 32.23 o 3 1 1 377.76 450.71 4.65 o 4 1 1 259.63 269.41 3.66 o 5 1 1 13.57 16.57 1.75 o 6 1 1 597.40 609.95 11.47 o 7 1 1 62.20 61.48 1.69 o -7 2 1 481.17 479.33 12.31 o -6 2 1 12.96 12.38 1.79 o -5 2 1 432.01 446.17 7.96 o -4 2 1 279.35 294.59 4.07 o -3 2 1 177.75 175.77 4.51 o -2 2 1 1774.54 1928.17 12.04 o -1 2 1 361.88 358.13 25.55 o 0 2 1 153.03 176.79 3.98 o 1 2 1 380.35 374.76 21.00 o 2 2 1 1795.62 1986.85 83.97 o 3 2 1 158.52 153.77 7.07 o 4 2 1 278.46 301.95 13.71 o 5 2 1 413.76 435.51 15.28 o 6 2 1 11.69 10.71 1.36 o 7 2 1 498.66 482.67 6.76 o -7 3 1 95.93 94.78 2.72 o -6 3 1 7.66 7.16 1.30 o -5 3 1 648.27 700.05 34.86 o -4 3 1 1800.38 1882.21 44.43 o -3 3 1 549.58 570.25 25.99 o -2 3 1 2905.16 2895.66 139.57 o -1 3 1 1069.34 1055.73 53.08 o 0 3 1 4456.31 4505.64 120.67 o 1 3 1 1079.16 1008.86 74.34 o 2 3 1 2835.64 2814.67 188.06 o 3 3 1 519.79 523.71 24.59 o 4 3 1 1824.17 1866.27 113.32 o 5 3 1 646.24 675.20 25.62 o 6 3 1 4.87 7.87 1.81 o 7 3 1 95.40 91.33 2.85 o -7 4 1 496.93 494.49 20.00 o -6 4 1 181.13 194.82 7.97 o -5 4 1 916.96 948.13 84.10 o -4 4 1 431.15 432.90 20.11 o -3 4 1 371.54 394.40 25.07 o -2 4 1 2600.98 2604.66 143.73 o -1 4 1 149.95 213.23 10.48 o 0 4 1 2865.64 2717.28 55.26 o 1 4 1 155.87 220.38 10.46 o 2 4 1 2659.34 2588.00 160.60 o 3 4 1 376.54 403.54 26.04 o 4 4 1 424.93 404.58 21.98 o 5 4 1 909.35 873.18 27.09 o 6 4 1 178.81 186.03 13.09 o 7 4 1 506.67 481.59 16.45 o -7 5 1 42.85 38.80 2.80 o -6 5 1 48.10 43.79 8.67 o -5 5 1 148.54 150.37 8.39 o -4 5 1 376.77 360.73 23.86 o -3 5 1 125.58 137.79 7.53 o -2 5 1 799.01 857.38 36.89 o -1 5 1 2130.24 2104.89 93.57 o 0 5 1 2709.84 2671.67 81.21 o 1 5 1 2158.94 2112.47 73.46 o 2 5 1 814.17 836.05 43.62 o 3 5 1 125.82 137.33 7.59 o 4 5 1 372.56 358.39 23.50 o 5 5 1 147.55 143.92 12.85 o 6 5 1 51.75 44.01 4.57 o 7 5 1 38.35 38.23 4.99 o -7 6 1 6.36 9.61 1.85 o -6 6 1 140.49 127.32 13.58 o -5 6 1 313.89 328.17 23.52 o -4 6 1 12.91 13.13 1.50 o -3 6 1 945.81 929.94 45.46 o -2 6 1 3782.91 3734.10 150.55 o -1 6 1 79.29 81.92 3.01 o 0 6 1 943.09 999.44 29.89 o 1 6 1 78.58 78.54 2.54 o 2 6 1 3784.33 3662.68 164.13 o 3 6 1 946.42 948.09 51.77 o 4 6 1 10.97 15.14 1.42 o 5 6 1 315.78 318.88 33.49 o 6 6 1 136.52 120.69 11.27 o 7 6 1 5.94 6.42 2.17 o -6 7 1 27.84 23.59 1.73 o -5 7 1 234.38 237.75 14.36 o -4 7 1 58.04 61.40 2.12 o -3 7 1 438.90 426.87 17.23 o -2 7 1 155.81 145.42 6.47 o -1 7 1 680.03 667.95 32.42 o 0 7 1 3577.47 3534.80 158.62 o 1 7 1 717.03 705.71 26.18 o 2 7 1 148.94 133.37 4.04 o 3 7 1 454.42 433.85 9.48 o 4 7 1 57.09 57.12 1.45 o 5 7 1 234.34 226.88 23.96 o 6 7 1 26.39 22.76 5.06 o -6 8 1 93.87 94.97 8.73 o -5 8 1 31.04 31.32 1.53 o -4 8 1 159.71 153.50 5.42 o -3 8 1 377.01 377.12 8.12 o -2 8 1 426.55 434.68 16.15 o -1 8 1 481.94 499.51 24.29 o 0 8 1 1794.29 1725.74 80.21 o 1 8 1 489.20 509.67 25.33 o 2 8 1 430.32 417.81 15.83 o 3 8 1 380.86 374.27 6.65 o 4 8 1 169.06 164.48 6.19 o 5 8 1 31.06 33.32 2.31 o 6 8 1 96.04 89.90 10.83 o -5 9 1 92.71 95.28 2.18 o -4 9 1 217.55 228.02 2.45 o -3 9 1 352.17 349.46 10.36 o -2 9 1 310.32 311.87 11.83 o -1 9 1 590.33 578.21 27.97 o 0 9 1 193.47 197.07 9.77 o 1 9 1 595.84 590.27 26.76 o 2 9 1 289.92 273.64 13.61 o 3 9 1 333.49 330.08 7.00 o 4 9 1 212.09 211.91 5.72 o 5 9 1 90.28 90.05 2.97 o -4 10 1 151.67 154.48 2.20 o -3 10 1 230.24 237.54 7.84 o -2 10 1 70.88 78.12 4.23 o -1 10 1 294.74 285.47 17.01 o 0 10 1 1.91 3.07 1.15 o 1 10 1 297.03 290.51 11.31 o 2 10 1 66.78 67.68 2.45 o 3 10 1 234.35 232.31 2.52 o 4 10 1 156.25 157.12 2.19 o -3 11 1 49.57 47.99 1.95 o -2 11 1 148.44 146.58 5.79 o -1 11 1 55.26 58.72 3.13 o 0 11 1 36.80 33.78 1.43 o 1 11 1 55.23 57.73 3.20 o 2 11 1 144.59 143.06 4.92 o 3 11 1 47.06 45.60 1.89 o -2 12 1 20.75 17.09 1.77 o -1 12 1 8.05 7.64 1.47 o 0 12 1 58.85 50.87 3.62 o 1 12 1 8.13 8.21 1.64 o 2 12 1 22.20 18.57 1.85 o 0 0 2 896.92 766.42 7.68 o 1 0 2 994.24 1090.89 14.38 o 2 0 2 7437.68 7535.93 64.97 o 3 0 2 12.89 15.07 2.42 o 4 0 2 831.08 961.39 14.88 o 5 0 2 1135.57 1203.12 5.44 o 6 0 2 30.54 43.38 6.60 o 7 0 2 153.64 160.78 2.50 o -7 1 2 177.77 173.66 5.28 o -6 1 2 114.53 114.30 2.57 o -5 1 2 492.09 513.44 7.92 o -4 1 2 869.88 929.88 3.90 o -3 1 2 316.87 341.36 2.41 o -2 1 2 7422.46 7415.20 63.58 o -1 1 2 1333.88 1375.70 36.24 o 0 1 2 135.14 143.74 7.45 o 1 1 2 1222.34 1194.32 90.37 o 2 1 2 7295.08 7157.71 268.89 o 3 1 2 304.66 320.99 13.13 o 4 1 2 908.13 976.67 9.59 o 5 1 2 496.51 519.70 16.46 o 6 1 2 118.42 125.30 1.82 o 7 1 2 169.24 163.02 3.18 o -7 2 2 113.77 121.89 1.87 o -6 2 2 561.39 571.15 12.75 o -5 2 2 159.39 171.76 2.03 o -4 2 2 1490.07 1504.45 11.14 o -3 2 2 162.42 182.84 2.54 o -2 2 2 2647.27 2618.12 54.46 o -1 2 2 4476.12 2931.11 1234.63 o 0 2 2 362.61 381.94 14.37 o 1 2 2 4454.85 4176.31 462.49 o 2 2 2 2628.13 2491.97 200.90 o 3 2 2 150.35 165.39 6.20 o 4 2 2 1489.05 1470.53 32.28 o 5 2 2 165.29 178.17 7.76 o 6 2 2 562.56 560.66 16.18 o 7 2 2 113.82 110.72 2.25 o -7 3 2 238.30 247.43 6.50 o -6 3 2 118.66 120.45 3.53 o -5 3 2 79.97 83.43 7.31 o -4 3 2 1376.18 1364.53 37.15 o -3 3 2 608.49 600.17 34.44 o -2 3 2 219.52 235.62 15.46 o -1 3 2 1364.00 1399.34 70.21 o 0 3 2 5144.23 4731.41 195.54 o 1 3 2 1452.18 1414.96 73.83 o 2 3 2 223.08 241.46 19.61 o 3 3 2 628.89 611.81 55.65 o 4 3 2 1320.29 1304.55 87.48 o 5 3 2 81.72 82.04 7.28 o 6 3 2 114.16 116.91 5.95 o 7 3 2 237.76 245.07 7.73 o -7 4 2 64.68 66.89 2.99 o -6 4 2 43.37 43.59 3.17 o -5 4 2 652.69 646.16 20.75 o -4 4 2 197.44 210.14 12.58 o -3 4 2 1208.34 1258.63 85.34 o -2 4 2 292.00 292.22 15.35 o -1 4 2 1131.03 1193.35 66.86 o 0 4 2 7567.68 7152.18 218.62 o 1 4 2 1109.86 1121.10 57.79 o 2 4 2 284.49 270.61 18.06 o 3 4 2 1193.35 1184.66 164.53 o 4 4 2 184.35 192.05 16.99 o 5 4 2 641.09 615.71 42.61 o 6 4 2 43.10 41.32 3.00 o 7 4 2 65.35 69.74 7.90 o -7 5 2 54.79 52.10 2.46 o -6 5 2 294.76 293.48 14.07 o -5 5 2 354.35 348.05 20.27 o -4 5 2 721.89 748.09 50.82 o -3 5 2 1495.60 1552.11 100.52 o -2 5 2 339.27 304.02 10.71 o -1 5 2 43.25 37.42 2.52 o 0 5 2 1628.88 1676.68 54.17 o 1 5 2 40.73 39.13 3.89 o 2 5 2 358.79 311.29 13.10 o 3 5 2 1526.95 1551.35 104.81 o 4 5 2 723.61 726.46 79.70 o 5 5 2 370.19 359.32 33.69 o 6 5 2 285.11 272.48 13.87 o 7 5 2 53.91 55.90 6.00 o -6 6 2 707.48 695.04 103.28 o -5 6 2 234.25 224.11 12.38 o -4 6 2 80.16 95.86 5.84 o -3 6 2 658.47 726.01 29.62 o -2 6 2 576.72 580.01 23.51 o -1 6 2 236.26 279.28 14.89 o 0 6 2 352.20 387.86 10.95 o 1 6 2 238.74 257.66 10.89 o 2 6 2 587.61 569.93 20.18 o 3 6 2 652.82 670.85 42.75 o 4 6 2 83.06 88.80 10.54 o 5 6 2 218.01 191.99 16.13 o 6 6 2 712.39 687.32 91.81 o -6 7 2 264.84 282.21 21.66 o -5 7 2 304.81 317.73 17.36 o -4 7 2 587.43 588.33 20.95 o -3 7 2 686.54 708.75 24.12 o -2 7 2 717.86 748.54 29.78 o -1 7 2 163.03 176.35 6.11 o 0 7 2 343.46 336.20 14.81 o 1 7 2 162.23 167.71 8.15 o 2 7 2 714.83 711.66 14.94 o 3 7 2 680.73 649.44 23.79 o 4 7 2 601.47 597.71 30.81 o 5 7 2 314.96 291.84 20.29 o 6 7 2 264.35 241.40 19.85 o -6 8 2 70.70 75.50 4.59 o -5 8 2 324.56 335.37 13.71 o -4 8 2 135.24 144.19 4.20 o -3 8 2 377.20 419.87 13.18 o -2 8 2 27.35 28.85 1.20 o -1 8 2 48.75 50.35 2.10 o 0 8 2 4.49 7.12 1.28 o 1 8 2 52.11 72.47 13.89 o 2 8 2 24.01 21.61 1.69 o 3 8 2 396.58 424.26 3.62 o 4 8 2 131.99 136.71 5.94 o 5 8 2 337.42 329.05 24.54 o 6 8 2 72.05 71.11 1.99 o -5 9 2 32.61 35.70 1.79 o -4 9 2 175.01 179.76 2.10 o -3 9 2 33.71 34.23 1.78 o -2 9 2 96.47 96.47 3.37 o -1 9 2 616.33 629.00 31.62 o 0 9 2 295.21 287.39 14.34 o 1 9 2 579.61 560.86 36.68 o 2 9 2 98.42 104.41 8.59 o 3 9 2 27.94 28.45 2.51 o 4 9 2 176.03 174.67 6.61 o 5 9 2 34.73 30.45 1.79 o -4 10 2 159.83 162.25 2.24 o -3 10 2 18.95 20.52 1.76 o -2 10 2 198.43 211.72 7.17 o -1 10 2 310.97 323.33 14.60 o 0 10 2 25.28 24.30 1.44 o 1 10 2 316.67 315.24 20.46 o 2 10 2 207.25 213.31 8.52 o 3 10 2 17.64 15.77 1.65 o 4 10 2 154.97 161.87 2.18 o -3 11 2 24.32 21.05 2.14 o -2 11 2 145.77 153.15 4.25 o -1 11 2 223.24 220.13 10.48 o 0 11 2 17.14 18.47 2.93 o 1 11 2 219.46 207.61 16.97 o 2 11 2 145.06 144.07 2.87 o 3 11 2 25.55 25.12 1.88 o -2 12 2 81.86 83.88 4.73 o -1 12 2 4.11 4.25 1.47 o 0 12 2 60.75 60.78 3.14 o 1 12 2 6.32 6.27 1.75 o 2 12 2 79.96 76.97 2.70 o 1 0 3 950.65 1156.57 20.78 o 2 0 3 1.07 1.73 1.52 o 3 0 3 0.08 3.09 1.77 o 4 0 3 1793.52 1743.15 30.65 o 5 0 3 328.77 326.56 3.68 o 6 0 3 1268.53 1321.49 9.79 o 7 0 3 632.34 631.24 11.26 o -7 1 3 188.27 199.73 1.93 o -6 1 3 5.07 5.85 1.28 o -5 1 3 573.92 616.62 6.23 o -4 1 3 2922.35 3115.62 31.48 o -3 1 3 2409.86 2574.74 46.86 o -2 1 3 2522.26 2841.51 50.84 o -1 1 3 6677.96 6360.21 187.75 o 0 1 3 1080.63 1039.72 31.86 o 1 1 3 6709.94 6150.70 270.41 o 2 1 3 2491.60 2688.20 148.75 o 3 1 3 2390.42 2461.53 63.82 o 4 1 3 2889.84 2965.82 34.34 o 5 1 3 592.78 623.07 16.97 o 6 1 3 4.85 3.03 1.52 o 7 1 3 182.66 201.18 6.39 o -7 2 3 98.86 102.41 1.88 o -6 2 3 306.19 303.06 5.51 o -5 2 3 148.03 145.53 2.29 o -4 2 3 849.54 881.59 3.03 o -3 2 3 405.77 465.64 2.95 o -2 2 3 7089.50 7023.37 78.88 o -1 2 3 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