#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225113.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_2225113_Fobs loop_ _publ_author_name 'Al-Dajani, Mohammad T. M.' 'Abdallah, Hassan H.' 'Mohamed, Nornisah' 'Yeap, Chin Sing' 'Fun, Hoong-Kun' _publ_section_title ; Diguanidinium bis(\m-2-hydroxypropane-1,2,3-tricarboxylato)bis[diaquazincate(II)] dihydrate ; _journal_coeditor_code SJ2710 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m109 _journal_page_last m110 _journal_volume 66 _journal_year 2010 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.249 _cell_angle_gamma 90.000 _cell_length_a 28.9405 _cell_length_b 8.5708 _cell_length_c 11.3395 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.5740 _[local]_cod_data_source_file sj2710Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cmtam in C2/c RT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 367.87 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -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' 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 13619.63 13716.83 419.06 o 6 0 0 55717.50 54488.60 1878.53 o 8 0 0 92943.77 87874.91 2448.90 o 10 0 0 22985.77 24645.91 394.45 o 12 0 0 42190.01 43632.59 586.75 o 14 0 0 135328.02 134368.34 1814.27 o 16 0 0 13375.94 13137.73 183.81 o 18 0 0 3494.75 3479.74 51.03 o 20 0 0 3765.66 3472.18 55.09 o 22 0 0 9032.67 8856.84 124.97 o 24 0 0 133.26 189.59 13.61 o 26 0 0 3437.54 3339.18 64.01 o 28 0 0 4177.06 4052.27 75.41 o 30 0 0 4399.17 4355.03 98.30 o 32 0 0 333.46 418.70 32.37 o 34 0 0 239.18 283.34 27.12 o 36 0 0 184.76 247.44 28.75 o 38 0 0 147.67 173.68 29.83 o 40 0 0 544.56 612.38 39.69 o 42 0 0 1538.61 1727.22 63.24 o 44 0 0 660.12 798.24 68.45 o 46 0 0 122.67 153.49 32.68 o 48 0 0 222.92 248.81 59.85 o 50 0 0 3.39 -14.79 41.25 o 1 1 0 6537.57 6783.78 68.72 o 3 1 0 23919.77 24930.73 221.69 o 5 1 0 10284.62 10740.64 150.78 o 7 1 0 265.03 278.34 7.06 o 9 1 0 41323.54 39513.02 444.54 o 11 1 0 43719.73 44224.32 548.63 o 13 1 0 1323.74 1182.24 17.68 o 15 1 0 1738.10 1692.09 23.80 o 17 1 0 10525.04 10051.25 94.00 o 19 1 0 2842.66 2662.68 32.99 o 21 1 0 764.70 814.99 14.89 o 23 1 0 4914.82 5047.57 51.51 o 25 1 0 3732.22 3832.82 49.78 o 27 1 0 36.15 58.79 11.40 o 29 1 0 1640.62 1479.35 30.44 o 31 1 0 2643.67 2662.93 68.54 o 33 1 0 227.61 273.04 18.82 o 35 1 0 0.69 0.23 14.83 o 37 1 0 356.95 350.10 35.44 o 39 1 0 615.78 654.54 64.59 o 41 1 0 29.56 9.22 18.70 o 43 1 0 94.00 138.22 36.81 o 45 1 0 54.17 51.46 21.30 o 47 1 0 33.68 30.99 26.69 o 49 1 0 1.67 -24.22 24.22 o 0 2 0 2502.04 2984.98 37.56 o 2 2 0 17178.44 18749.57 154.30 o 4 2 0 226.93 219.84 5.62 o 6 2 0 401.55 372.50 7.41 o 8 2 0 6704.72 7173.84 73.67 o 10 2 0 936.10 1004.87 20.20 o 12 2 0 4965.89 5385.50 55.97 o 14 2 0 2430.13 2482.24 27.43 o 16 2 0 1133.53 1168.11 15.78 o 18 2 0 2080.13 1978.56 25.40 o 20 2 0 3319.49 3293.86 35.52 o 22 2 0 218.35 184.60 9.01 o 24 2 0 26.57 55.28 9.06 o 26 2 0 3.53 -7.64 7.64 o 28 2 0 1450.17 1371.47 30.00 o 30 2 0 16.43 -7.31 11.71 o 32 2 0 195.32 226.91 20.61 o 34 2 0 194.06 212.18 29.56 o 36 2 0 20.44 4.73 24.41 o 38 2 0 122.79 133.66 23.30 o 40 2 0 129.84 152.77 20.09 o 42 2 0 101.62 129.27 25.67 o 44 2 0 52.61 59.86 24.47 o 46 2 0 41.29 70.43 26.40 o 48 2 0 16.75 -16.25 25.16 o 1 3 0 332.01 349.20 6.05 o 3 3 0 29404.48 31875.82 261.43 o 5 3 0 3927.29 3875.37 33.89 o 7 3 0 1399.56 1435.29 14.87 o 9 3 0 3283.24 2980.02 32.11 o 11 3 0 17136.24 17575.41 175.84 o 13 3 0 638.82 695.93 14.85 o 15 3 0 8315.74 8258.67 72.21 o 17 3 0 9261.41 9379.33 94.74 o 19 3 0 475.45 504.28 12.50 o 21 3 0 3269.53 3196.37 37.95 o 23 3 0 1294.30 1347.57 28.84 o 25 3 0 2512.82 2505.76 37.32 o 27 3 0 451.63 421.68 17.12 o 29 3 0 580.34 570.29 27.71 o 31 3 0 822.27 807.52 34.55 o 33 3 0 218.49 156.27 30.60 o 35 3 0 438.67 489.77 48.39 o 37 3 0 419.73 487.82 39.16 o 39 3 0 613.40 650.62 62.79 o 41 3 0 12.18 6.01 21.56 o 43 3 0 19.84 19.86 23.41 o 45 3 0 22.38 -22.21 23.16 o 47 3 0 5.54 -35.18 35.34 o 49 3 0 0.19 -18.55 35.22 o 0 4 0 132644.36 140729.69 1535.56 o 2 4 0 19216.35 20032.66 157.73 o 4 4 0 965.32 1090.59 12.69 o 6 4 0 25375.24 25480.14 207.89 o 8 4 0 63191.59 65312.38 531.66 o 10 4 0 1493.98 1592.22 18.27 o 12 4 0 11325.23 11672.61 90.46 o 14 4 0 44678.97 44443.93 423.47 o 16 4 0 7234.98 7399.60 72.37 o 18 4 0 4200.73 4270.57 42.63 o 20 4 0 1187.00 1179.73 17.55 o 22 4 0 4443.66 4419.44 55.88 o 24 4 0 375.99 393.23 14.50 o 26 4 0 1019.87 1055.61 30.33 o 28 4 0 2508.20 2509.11 73.91 o 30 4 0 887.58 909.50 30.89 o 32 4 0 212.43 165.67 24.94 o 34 4 0 79.19 78.04 20.82 o 36 4 0 118.66 177.54 38.03 o 38 4 0 110.11 146.34 25.20 o 40 4 0 30.37 0.21 20.97 o 42 4 0 145.33 163.41 25.25 o 44 4 0 71.93 76.66 24.97 o 46 4 0 7.08 -11.87 23.41 o 48 4 0 64.71 65.42 36.54 o 1 5 0 18027.61 19670.79 151.13 o 3 5 0 30714.00 32472.43 254.21 o 5 5 0 17273.89 18273.80 167.70 o 7 5 0 92.47 137.17 5.24 o 9 5 0 21889.19 22801.82 198.68 o 11 5 0 13977.50 14144.25 123.89 o 13 5 0 899.41 825.67 12.06 o 15 5 0 2103.49 2045.53 22.85 o 17 5 0 9669.25 9652.85 97.63 o 19 5 0 10534.63 10351.07 127.32 o 21 5 0 94.10 95.15 9.47 o 23 5 0 8613.47 8466.84 109.25 o 25 5 0 3598.25 3591.20 61.83 o 27 5 0 30.03 20.80 13.37 o 29 5 0 461.81 489.97 23.03 o 31 5 0 2190.97 2137.48 58.28 o 33 5 0 910.11 882.06 37.54 o 35 5 0 75.29 68.12 21.82 o 37 5 0 568.03 628.31 41.99 o 39 5 0 380.16 391.67 25.40 o 41 5 0 2.63 -10.06 23.53 o 43 5 0 109.23 53.23 28.04 o 45 5 0 330.51 387.37 33.14 o 47 5 0 79.74 3.24 49.20 o 0 6 0 3789.51 4138.88 52.93 o 2 6 0 3520.65 3440.18 39.10 o 4 6 0 583.42 577.55 10.04 o 6 6 0 8646.44 8847.52 76.91 o 8 6 0 1070.36 1107.77 19.31 o 10 6 0 18.86 11.90 4.66 o 12 6 0 5336.47 5047.82 50.08 o 14 6 0 1170.47 1180.69 24.87 o 16 6 0 225.85 228.98 14.18 o 18 6 0 2.41 -7.24 7.24 o 20 6 0 3973.94 3729.37 72.75 o 22 6 0 62.26 50.05 11.74 o 24 6 0 0.18 0.39 13.83 o 26 6 0 227.23 245.61 22.02 o 28 6 0 1101.44 1052.12 38.05 o 30 6 0 497.80 446.85 28.29 o 32 6 0 5.13 7.29 15.06 o 34 6 0 474.33 500.94 28.05 o 36 6 0 500.62 494.12 29.58 o 38 6 0 0.86 -3.15 20.18 o 40 6 0 303.07 297.80 28.30 o 42 6 0 468.86 529.24 33.63 o 44 6 0 170.04 176.04 38.61 o 1 7 0 1033.67 985.47 16.08 o 3 7 0 2007.52 2027.30 32.19 o 5 7 0 401.15 385.89 10.20 o 7 7 0 1749.38 1852.34 22.54 o 9 7 0 7.24 12.03 5.76 o 11 7 0 2.72 3.14 5.90 o 13 7 0 111.53 106.73 7.87 o 15 7 0 729.47 696.40 25.67 o 17 7 0 35.40 16.95 12.27 o 19 7 0 553.96 505.34 42.74 o 21 7 0 433.85 412.92 31.58 o 23 7 0 38.17 19.34 20.97 o 25 7 0 31.44 28.00 15.09 o 27 7 0 115.19 61.43 17.10 o 29 7 0 4.01 -4.26 18.42 o 31 7 0 18.55 63.45 19.29 o 33 7 0 89.10 76.11 20.45 o 35 7 0 120.58 163.93 27.35 o 37 7 0 8.26 28.87 25.53 o 39 7 0 22.12 -18.89 25.56 o 41 7 0 63.63 84.29 46.21 o 43 7 0 27.64 53.50 30.89 o 0 8 0 3034.38 3134.48 69.09 o 2 8 0 686.09 688.22 17.04 o 4 8 0 501.22 498.12 14.59 o 6 8 0 13962.22 14040.50 167.25 o 8 8 0 7099.34 7026.69 76.71 o 10 8 0 89.44 102.08 8.54 o 12 8 0 856.42 878.46 19.19 o 14 8 0 1109.08 1221.58 23.97 o 16 8 0 4.56 0.68 8.43 o 18 8 0 605.75 628.01 20.51 o 20 8 0 819.55 781.94 25.10 o 22 8 0 405.09 403.91 27.84 o 24 8 0 14.45 0.20 15.00 o 26 8 0 46.88 16.81 16.59 o 28 8 0 6.95 3.60 17.35 o 30 8 0 42.14 49.32 19.24 o 32 8 0 4.20 -9.76 19.39 o 34 8 0 56.76 45.66 24.37 o 36 8 0 355.44 416.71 42.33 o 38 8 0 57.33 50.18 28.16 o 40 8 0 18.31 -13.50 26.28 o 42 8 0 1.95 -10.61 47.31 o 1 9 0 1070.96 1004.25 21.72 o 3 9 0 5984.29 6189.93 74.54 o 5 9 0 6456.62 6529.89 78.01 o 7 9 0 430.61 430.29 15.55 o 9 9 0 3642.96 3658.78 46.28 o 11 9 0 4264.53 4261.66 61.83 o 13 9 0 1091.66 1144.54 24.73 o 15 9 0 980.91 1010.82 23.58 o 17 9 0 5512.97 5614.23 119.24 o 19 9 0 2111.24 2061.52 39.56 o 21 9 0 49.89 18.26 16.05 o 23 9 0 1556.04 1784.09 56.36 o 25 9 0 1283.67 1333.74 41.40 o 27 9 0 144.40 168.67 27.67 o 29 9 0 116.75 77.67 21.67 o 31 9 0 916.39 899.23 43.16 o 33 9 0 214.56 225.30 29.86 o 35 9 0 93.96 49.08 34.85 o 37 9 0 272.02 376.20 36.39 o 39 9 0 62.71 51.65 50.86 o 0 10 0 543.38 568.30 25.38 o 2 10 0 549.23 567.95 20.19 o 4 10 0 567.47 589.77 18.57 o 6 10 0 1725.88 1729.12 27.48 o 8 10 0 1156.10 1069.47 26.97 o 10 10 0 142.10 117.94 11.58 o 12 10 0 1021.21 1086.01 28.09 o 14 10 0 671.76 694.78 21.05 o 16 10 0 198.00 172.27 13.82 o 18 10 0 13.15 7.37 14.53 o 20 10 0 747.49 738.17 31.51 o 22 10 0 584.47 582.16 36.45 o 24 10 0 83.56 104.58 20.70 o 26 10 0 511.28 550.67 30.28 o 28 10 0 345.45 351.42 48.50 o 30 10 0 42.87 35.63 24.80 o 32 10 0 1.32 16.37 25.16 o 34 10 0 217.39 214.44 32.55 o 36 10 0 156.72 131.51 48.20 o 1 11 0 157.08 159.29 13.81 o 3 11 0 527.03 516.42 19.16 o 5 11 0 434.54 441.13 17.10 o 7 11 0 29.57 24.73 11.39 o 9 11 0 20.84 25.29 11.20 o 11 11 0 256.42 245.03 15.13 o 13 11 0 295.63 289.39 21.68 o 15 11 0 23.88 -5.85 12.68 o 17 11 0 295.01 290.38 22.04 o 19 11 0 504.04 494.88 37.25 o 21 11 0 13.81 -21.25 21.37 o 23 11 0 118.89 83.43 77.27 o 25 11 0 433.86 463.22 34.06 o 27 11 0 305.61 259.58 36.86 o 29 11 0 8.75 28.10 26.33 o 31 11 0 103.78 92.65 28.95 o 33 11 0 41.51 30.44 27.29 o 0 12 0 55.71 46.64 30.77 o 2 12 0 72.05 78.68 14.57 o 4 12 0 90.83 100.73 14.01 o 6 12 0 565.41 586.96 24.97 o 8 12 0 346.95 376.24 18.23 o 10 12 0 6.14 -9.73 12.80 o 12 12 0 26.91 12.53 14.01 o 14 12 0 2.56 4.33 13.47 o 16 12 0 28.06 28.49 16.25 o 18 12 0 106.28 81.36 21.49 o 20 12 0 497.45 516.23 30.59 o 22 12 0 279.64 304.71 32.15 o 24 12 0 2.57 -18.80 24.34 o 26 12 0 6.04 -36.97 36.97 o 28 12 0 27.30 62.88 28.43 o 1 13 0 105.03 146.12 21.51 o 3 13 0 530.76 521.83 54.57 o 5 13 0 393.99 397.19 29.81 o 7 13 0 11.96 -1.46 16.35 o 9 13 0 341.51 380.92 23.46 o 11 13 0 381.37 411.48 29.71 o 13 13 0 242.64 256.95 21.96 o 15 13 0 9.24 32.72 18.02 o 17 13 0 229.60 222.28 26.43 o 19 13 0 106.32 68.21 23.67 o 21 13 0 4.72 0.66 22.66 o 23 13 0 3.73 2.86 22.55 o 0 14 0 541.81 480.73 38.07 o 2 14 0 269.03 290.30 32.21 o 4 14 0 27.01 19.20 19.75 o 6 14 0 561.35 607.36 28.15 o 8 14 0 369.90 381.64 24.88 o 10 14 0 2.81 8.22 18.24 o 12 14 0 263.09 250.14 24.44 o 14 14 0 217.29 200.12 22.17 o 16 14 0 10.67 24.98 32.90 o -49 1 1 30.64 -11.71 24.76 o -47 1 1 5.43 3.17 25.17 o -45 1 1 44.11 95.03 26.30 o -43 1 1 597.66 689.01 30.31 o -41 1 1 86.27 78.75 18.76 o -39 1 1 305.13 325.92 27.04 o -37 1 1 52.31 35.46 15.77 o -35 1 1 933.67 895.80 29.46 o -33 1 1 1045.64 1147.12 36.96 o -31 1 1 2576.56 2577.82 87.51 o -29 1 1 848.43 851.34 23.61 o -27 1 1 76.77 84.49 15.71 o -25 1 1 4130.08 4217.80 45.17 o -23 1 1 321.01 302.70 9.71 o -21 1 1 29.60 18.04 5.76 o -19 1 1 1723.42 1807.98 23.20 o -17 1 1 7247.45 7367.05 76.02 o -15 1 1 9603.88 9765.72 97.98 o -13 1 1 5.08 26.56 9.02 o -11 1 1 26294.47 26799.21 303.38 o -9 1 1 3733.37 3813.23 47.04 o -7 1 1 13194.11 13868.92 158.02 o -5 1 1 28201.18 29770.50 316.08 o -3 1 1 9967.05 9551.80 84.38 o -1 1 1 58120.57 60215.14 526.85 o 1 1 1 8047.84 8642.11 94.13 o 3 1 1 13014.58 13724.95 136.40 o 5 1 1 76674.45 78777.34 891.14 o 7 1 1 27907.78 30699.21 345.29 o 9 1 1 5246.29 5511.53 65.66 o 11 1 1 41546.43 42546.42 378.30 o 13 1 1 13250.83 13766.37 134.79 o 15 1 1 378.03 421.19 13.21 o 17 1 1 11377.38 11372.16 94.41 o 19 1 1 3253.60 3034.27 32.75 o 21 1 1 4055.30 4015.19 41.93 o 23 1 1 378.24 360.28 10.62 o 25 1 1 2423.44 2415.51 38.91 o 27 1 1 1554.35 1541.30 30.42 o 29 1 1 685.58 672.60 24.27 o 31 1 1 1241.06 1206.08 32.29 o 33 1 1 569.27 579.95 24.15 o 35 1 1 191.54 162.96 18.89 o 37 1 1 12.69 4.52 16.40 o 39 1 1 54.77 79.31 22.54 o 41 1 1 234.92 258.62 38.48 o 43 1 1 93.44 72.95 26.82 o 45 1 1 236.47 259.98 32.25 o 47 1 1 220.21 201.49 25.32 o 49 1 1 2.50 -1.09 26.63 o -48 2 1 197.45 194.72 29.91 o -46 2 1 365.77 389.87 32.71 o -44 2 1 180.61 254.74 29.32 o -42 2 1 174.38 210.89 26.62 o -40 2 1 820.80 735.26 34.57 o -38 2 1 775.24 790.06 28.81 o -36 2 1 23.58 21.08 15.35 o -34 2 1 1016.84 1077.00 37.07 o -32 2 1 2929.34 2813.02 60.16 o -30 2 1 1510.93 1346.70 35.37 o -28 2 1 1918.11 1947.81 32.84 o -26 2 1 6517.22 6507.13 78.34 o -24 2 1 1916.92 1857.09 27.97 o -22 2 1 547.09 546.08 13.82 o -20 2 1 9304.85 9306.44 108.73 o -18 2 1 9300.88 9239.57 94.23 o -16 2 1 889.41 958.04 17.42 o -14 2 1 1766.50 1707.19 22.26 o -12 2 1 13871.89 13749.02 134.54 o -10 2 1 630.62 674.27 12.13 o -8 2 1 3964.31 3663.68 37.19 o -6 2 1 7750.72 7977.12 68.93 o -4 2 1 72836.55 74645.57 576.20 o -2 2 1 10855.92 10998.76 95.90 o 0 2 1 8922.66 9604.29 81.98 o 2 2 1 551.61 526.48 10.02 o 4 2 1 20499.58 21806.39 192.35 o 6 2 1 18568.38 18677.51 172.88 o 8 2 1 6064.87 5267.50 51.80 o 10 2 1 27267.96 29070.00 363.48 o 12 2 1 3336.44 3709.00 44.58 o 14 2 1 33065.21 33224.57 314.07 o 16 2 1 21597.06 21042.73 179.54 o 18 2 1 19168.50 19365.27 171.25 o 20 2 1 6032.55 5908.43 57.91 o 22 2 1 11527.90 11487.88 112.75 o 24 2 1 6136.96 5887.68 65.32 o 26 2 1 947.98 893.04 21.10 o 28 2 1 17357.25 17148.09 186.20 o 30 2 1 4636.09 4679.97 67.34 o 32 2 1 572.97 576.40 23.98 o 34 2 1 191.09 189.32 21.88 o 36 2 1 4554.59 4705.16 91.94 o 38 2 1 918.68 988.58 59.67 o 40 2 1 42.00 5.58 29.54 o 42 2 1 1818.06 2165.65 100.15 o 44 2 1 735.17 822.10 40.55 o 46 2 1 1.28 -8.15 28.97 o 48 2 1 7.16 -11.36 24.67 o -49 3 1 192.48 201.24 41.65 o -47 3 1 14.58 29.34 25.29 o -45 3 1 386.92 380.60 32.00 o -43 3 1 823.02 896.20 40.31 o -41 3 1 2.66 -10.10 20.99 o -39 3 1 635.54 674.59 33.74 o -37 3 1 409.44 458.85 33.69 o -35 3 1 174.10 214.84 22.05 o -33 3 1 158.27 175.81 19.40 o -31 3 1 2325.64 2254.07 47.78 o -29 3 1 2749.72 2717.15 52.22 o -27 3 1 568.20 609.59 20.69 o -25 3 1 2111.26 2085.64 37.26 o -23 3 1 1059.16 1028.82 18.75 o -21 3 1 119.31 143.52 8.42 o -19 3 1 2078.06 1983.59 29.21 o -17 3 1 15339.19 15198.15 148.39 o -15 3 1 9376.82 8865.70 77.03 o -13 3 1 12187.70 12369.75 110.27 o -11 3 1 13922.05 13424.16 114.05 o -9 3 1 2926.44 2503.05 24.61 o -7 3 1 6784.68 6433.56 51.79 o -5 3 1 2006.04 1887.29 19.67 o -3 3 1 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