#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/21/2212193.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_2212193_Fobs loop_ _publ_author_name 'McKee, Vickie' 'Najafpour, M. Mahdi' _publ_section_title ; Tetrakis(guanidinium) butane-1,2,3,4-tetracarboxylate ; _journal_coeditor_code HB2255 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o741 _journal_page_last o743 _journal_volume 63 _journal_year 2007 _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 98.289 _cell_angle_gamma 90.000 _cell_length_a 13.0411 _cell_length_b 8.9177 _cell_length_c 18.8692 _exptl_crystal_F_000 1000.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file hb2255Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mahdi5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 369.18 _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 2 0 0 877.92 861.80 16.02 o 4 0 0 105131.97 94119.70 3349.95 o 6 0 0 3321.75 3249.37 48.60 o 8 0 0 162.91 228.00 51.85 o 10 0 0 272.08 286.81 23.00 o 12 0 0 1698.62 1624.55 44.37 o 14 0 0 600.05 583.45 31.91 o 1 1 0 290.90 232.23 3.84 o 3 1 0 152.06 147.00 7.94 o 5 1 0 747.43 771.24 11.89 o 7 1 0 11.21 3.00 5.91 o 9 1 0 1065.06 976.62 25.75 o 11 1 0 20.47 19.31 10.59 o 13 1 0 44.59 37.12 12.47 o 15 1 0 8.51 13.32 13.10 o 0 2 0 65930.49 59554.73 1322.46 o 2 2 0 3162.06 3177.37 35.50 o 4 2 0 3271.16 2879.71 22.58 o 6 2 0 135.46 160.80 9.10 o 8 2 0 171.06 204.32 9.92 o 10 2 0 24.05 42.54 10.77 o 12 2 0 9.21 -9.66 14.69 o 14 2 0 600.18 577.82 22.97 o 1 3 0 284.39 289.38 7.91 o 3 3 0 8064.77 8468.81 53.85 o 5 3 0 21.00 14.78 4.17 o 7 3 0 3389.30 3363.56 33.48 o 9 3 0 1947.80 1976.93 31.28 o 11 3 0 145.77 135.98 13.58 o 13 3 0 100.14 92.65 13.82 o 15 3 0 75.07 88.54 15.44 o 0 4 0 11354.49 11775.37 122.11 o 2 4 0 847.05 924.50 13.95 o 4 4 0 3388.30 3553.14 28.99 o 6 4 0 12.63 14.20 5.24 o 8 4 0 1583.70 1520.03 23.02 o 10 4 0 76.65 112.22 20.16 o 12 4 0 326.97 340.24 22.56 o 14 4 0 133.56 129.95 18.29 o 1 5 0 34.43 25.51 5.30 o 3 5 0 1875.53 1954.41 23.35 o 5 5 0 35.93 66.65 7.97 o 7 5 0 395.00 417.20 16.04 o 9 5 0 367.04 381.41 20.25 o 11 5 0 11.76 -2.87 11.96 o 13 5 0 0.55 -6.89 13.41 o 0 6 0 0.46 -0.77 10.47 o 2 6 0 31.73 46.03 9.31 o 4 6 0 669.36 617.36 17.77 o 6 6 0 1103.07 1037.78 29.46 o 8 6 0 4708.34 4384.53 73.10 o 10 6 0 0.68 3.29 11.54 o 12 6 0 203.12 184.34 19.90 o 1 7 0 825.61 810.67 21.48 o 3 7 0 1025.50 1018.21 23.71 o 5 7 0 1715.08 1669.57 29.98 o 7 7 0 2180.60 2175.91 42.42 o 9 7 0 169.42 138.77 17.26 o 11 7 0 402.52 479.28 42.10 o 0 8 0 98.35 82.74 16.84 o 2 8 0 33.98 9.95 10.18 o 4 8 0 341.02 360.26 23.49 o 6 8 0 806.30 784.88 27.18 o 8 8 0 3862.05 3635.03 81.39 o 10 8 0 5.99 1.44 14.34 o 1 9 0 238.89 276.82 18.20 o 3 9 0 1.47 10.14 10.63 o 5 9 0 230.83 236.51 18.26 o 7 9 0 0.49 0.20 13.75 o 9 9 0 0.57 17.05 16.51 o 0 10 0 79.79 115.91 22.26 o 2 10 0 8.40 -11.56 11.56 o 4 10 0 2.64 -11.13 12.17 o 6 10 0 0.39 2.76 16.65 o -15 1 1 71.88 111.50 16.36 o -13 1 1 384.93 417.99 21.38 o -11 1 1 253.54 244.28 26.14 o -9 1 1 172.59 199.45 16.45 o -7 1 1 4390.17 4139.09 42.10 o -5 1 1 3471.08 3905.30 35.58 o -3 1 1 57674.18 54179.81 647.33 o -1 1 1 3504.59 3803.66 23.96 o 1 1 1 6025.70 6269.52 37.56 o 3 1 1 74.07 183.47 5.94 o 5 1 1 2980.50 2964.16 26.59 o 7 1 1 12.09 14.74 4.95 o 9 1 1 91.58 86.38 11.00 o 11 1 1 1603.78 1496.17 28.98 o 13 1 1 1315.79 1168.32 32.64 o 15 1 1 5.26 13.03 13.58 o -14 2 1 61.47 55.11 13.99 o -12 2 1 148.18 170.28 14.83 o -10 2 1 962.83 947.46 22.95 o -8 2 1 977.85 943.75 16.50 o -6 2 1 1386.34 1429.35 15.02 o -4 2 1 9292.12 9482.41 58.88 o -2 2 1 1559.93 1624.80 14.25 o 0 2 1 9278.99 8703.67 64.05 o 2 2 1 4874.62 4603.73 30.68 o 4 2 1 4240.03 4499.35 31.85 o 6 2 1 19.01 9.13 5.85 o 8 2 1 121.76 115.62 13.00 o 10 2 1 1963.28 1923.64 31.86 o 12 2 1 2084.15 1984.70 35.11 o 14 2 1 1019.23 1086.27 30.96 o -15 3 1 39.59 46.28 15.94 o -13 3 1 479.50 506.78 21.23 o -11 3 1 131.72 128.78 32.03 o -9 3 1 1438.35 1375.79 21.92 o -7 3 1 646.63 624.70 13.74 o -5 3 1 33.60 38.10 4.91 o -3 3 1 81.17 137.74 8.06 o -1 3 1 6.73 -0.69 3.89 o 1 3 1 317.05 273.39 6.38 o 3 3 1 10476.65 11078.42 68.09 o 5 3 1 279.63 347.77 8.55 o 7 3 1 3756.38 3775.89 39.65 o 9 3 1 318.72 339.74 16.06 o 11 3 1 1843.22 1712.69 31.41 o 13 3 1 7.12 -10.64 10.64 o 15 3 1 3.86 27.38 13.99 o -14 4 1 36.82 20.81 14.69 o -12 4 1 1222.56 1217.48 61.74 o -10 4 1 3.65 -0.38 10.95 o -8 4 1 0.00 1.54 7.24 o -6 4 1 135.64 128.20 7.43 o -4 4 1 0.01 -3.18 4.07 o -2 4 1 880.17 830.50 13.33 o 0 4 1 6357.76 6753.44 55.65 o 2 4 1 4014.39 4248.43 31.43 o 4 4 1 5.89 1.10 4.33 o 6 4 1 3096.85 3108.65 28.29 o 8 4 1 1503.71 1466.89 22.66 o 10 4 1 105.87 128.63 13.52 o 12 4 1 185.18 229.52 25.81 o 14 4 1 956.41 937.02 53.24 o -13 5 1 9.56 -4.99 13.11 o -11 5 1 138.22 130.95 16.86 o -9 5 1 2194.46 2249.60 36.90 o -7 5 1 4.96 11.92 9.50 o -5 5 1 1525.92 1555.78 21.81 o -3 5 1 982.62 1024.07 16.71 o -1 5 1 7.37 11.47 5.02 o 1 5 1 544.43 467.73 8.59 o 3 5 1 3318.43 3486.99 33.51 o 5 5 1 116.12 154.64 9.77 o 7 5 1 73.98 55.17 10.35 o 9 5 1 2628.06 2548.43 37.32 o 11 5 1 23.47 27.86 13.23 o 13 5 1 276.98 356.12 25.06 o -12 6 1 1208.39 1231.21 35.38 o -10 6 1 49.76 62.28 14.42 o -8 6 1 855.46 859.10 22.02 o -6 6 1 12.58 1.73 7.66 o -4 6 1 6.91 0.82 6.92 o -2 6 1 479.27 474.97 12.78 o 0 6 1 115.81 130.72 16.19 o 2 6 1 676.89 749.83 20.71 o 4 6 1 406.62 382.59 16.77 o 6 6 1 1005.18 949.83 24.37 o 8 6 1 365.54 401.52 17.93 o 10 6 1 228.04 211.17 19.23 o 12 6 1 256.92 247.07 26.44 o -11 7 1 528.41 563.79 25.70 o -9 7 1 587.04 577.69 24.15 o -7 7 1 163.91 160.98 16.87 o -5 7 1 732.91 757.13 24.15 o -3 7 1 244.59 304.01 16.75 o -1 7 1 748.82 733.69 20.55 o 1 7 1 689.97 700.44 20.16 o 3 7 1 34.19 52.77 10.81 o 5 7 1 3497.68 3483.03 44.99 o 7 7 1 653.35 632.99 42.07 o 9 7 1 180.55 171.42 20.89 o 11 7 1 0.60 -10.45 16.50 o -10 8 1 15.00 3.69 14.13 o -8 8 1 11.56 -14.81 14.81 o -6 8 1 34.10 34.19 13.60 o -4 8 1 473.75 458.45 18.90 o -2 8 1 238.86 293.88 17.41 o 0 8 1 1503.31 1566.73 30.17 o 2 8 1 801.39 808.11 22.68 o 4 8 1 272.42 272.44 24.84 o 6 8 1 209.08 230.61 19.34 o 8 8 1 21.65 30.56 14.60 o 10 8 1 6.91 -5.69 17.33 o -9 9 1 104.36 115.89 19.38 o -7 9 1 208.40 234.71 21.81 o -5 9 1 11.76 -5.73 11.03 o -3 9 1 581.77 581.32 22.19 o -1 9 1 190.05 178.67 15.84 o 1 9 1 90.73 72.62 12.91 o 3 9 1 24.78 16.49 11.61 o 5 9 1 3375.72 3434.54 59.32 o 7 9 1 5.29 -5.48 13.57 o 9 9 1 492.40 537.61 44.43 o -6 10 1 28.57 28.31 16.11 o -4 10 1 364.43 474.54 27.31 o -2 10 1 17.22 -11.55 11.62 o 0 10 1 296.89 335.04 21.13 o 2 10 1 294.65 316.58 33.27 o 4 10 1 171.36 221.65 26.33 o 6 10 1 297.75 362.69 53.18 o -16 0 2 332.16 464.16 42.04 o -14 0 2 466.96 562.22 33.49 o -12 0 2 0.30 -12.65 12.65 o -10 0 2 11556.74 11482.10 141.40 o -8 0 2 28.59 40.14 11.97 o -6 0 2 90979.77 88407.13 1200.07 o -4 0 2 10582.21 11207.30 94.89 o -2 0 2 7394.63 7705.11 65.11 o 0 0 2 341.51 289.34 6.92 o 2 0 2 1553.31 1614.25 18.29 o 4 0 2 3329.31 3601.12 36.53 o 6 0 2 223.51 206.69 9.01 o 8 0 2 9163.56 9183.90 113.77 o 10 0 2 2857.73 2736.98 54.45 o 12 0 2 77.11 72.48 17.00 o 14 0 2 0.07 24.76 18.46 o -15 1 2 421.45 512.21 24.91 o -13 1 2 63.06 69.72 13.14 o -11 1 2 6.10 10.91 10.24 o -9 1 2 2163.09 2123.51 31.55 o -7 1 2 2576.02 2602.47 26.28 o -5 1 2 9097.29 9165.99 57.50 o -3 1 2 1615.80 1551.23 17.59 o -1 1 2 574.05 623.45 6.79 o 1 1 2 125.03 114.66 4.05 o 3 1 2 1108.97 897.36 10.42 o 5 1 2 1754.32 1831.62 16.68 o 7 1 2 17.76 16.79 5.27 o 9 1 2 404.87 432.08 17.95 o 11 1 2 16.84 9.57 10.02 o 13 1 2 15.96 24.31 11.73 o 15 1 2 0.70 -13.65 13.65 o -14 2 2 39.03 41.69 13.80 o -12 2 2 162.65 171.58 14.86 o -10 2 2 135.08 129.19 13.25 o -8 2 2 1022.04 1010.19 17.72 o -6 2 2 7318.27 7252.28 48.89 o -4 2 2 553.85 614.24 9.42 o -2 2 2 309.37 275.07 7.33 o 0 2 2 3131.82 3068.78 22.19 o 2 2 2 442.53 459.56 10.10 o 4 2 2 3346.75 3165.51 24.73 o 6 2 2 78.15 89.36 6.10 o 8 2 2 2237.93 2151.71 25.83 o 10 2 2 1698.21 1573.28 29.04 o 12 2 2 360.95 383.18 19.66 o 14 2 2 21.40 5.89 11.84 o -15 3 2 333.70 373.82 22.78 o -13 3 2 441.18 476.73 20.88 o -11 3 2 351.35 379.02 17.70 o -9 3 2 1547.93 1454.09 22.37 o -7 3 2 758.76 817.82 15.44 o -5 3 2 2192.72 2232.01 20.89 o -3 3 2 7204.33 7626.78 49.36 o -1 3 2 247.41 308.05 8.22 o 1 3 2 3447.25 3391.55 25.06 o 3 3 2 757.78 840.96 11.25 o 5 3 2 8.56 -0.32 4.09 o 7 3 2 494.07 506.55 13.06 o 9 3 2 20.24 27.35 10.07 o 11 3 2 3.62 -9.16 9.16 o 13 3 2 70.65 81.18 22.08 o 15 3 2 117.33 131.85 31.74 o -14 4 2 103.56 158.67 19.71 o -12 4 2 46.55 40.92 13.69 o -10 4 2 535.45 507.98 21.36 o -8 4 2 2796.88 2695.08 31.25 o -6 4 2 1852.25 1887.14 20.53 o -4 4 2 2643.39 2740.15 24.11 o -2 4 2 2692.30 3024.06 28.53 o 0 4 2 3122.32 3522.87 30.85 o 2 4 2 811.34 843.92 11.69 o 4 4 2 188.38 209.76 7.93 o 6 4 2 64.80 66.17 7.23 o 8 4 2 154.72 160.21 10.95 o 10 4 2 837.79 800.35 31.01 o 12 4 2 2.88 -8.96 11.98 o 14 4 2 53.87 68.74 16.84 o -13 5 2 18.06 18.57 14.42 o -11 5 2 342.04 439.50 33.91 o -9 5 2 244.93 289.76 26.90 o -7 5 2 24.57 27.73 8.57 o -5 5 2 386.22 422.14 12.61 o -3 5 2 4563.30 4655.20 41.28 o -1 5 2 1002.10 930.23 15.04 o 1 5 2 652.62 726.90 10.88 o 3 5 2 295.52 294.36 8.63 o 5 5 2 416.61 429.77 13.87 o 7 5 2 417.33 408.53 16.13 o 9 5 2 63.16 47.80 10.41 o 11 5 2 9.59 10.57 12.37 o 13 5 2 1.00 21.96 15.52 o -12 6 2 514.14 534.05 44.54 o -10 6 2 174.46 195.27 18.60 o -8 6 2 125.38 113.85 15.26 o -6 6 2 331.21 334.22 14.18 o -4 6 2 892.84 990.32 24.42 o -2 6 2 1272.46 1254.57 19.55 o 0 6 2 2404.88 2576.82 34.62 o 2 6 2 5218.70 5381.19 55.56 o 4 6 2 43.20 42.60 8.38 o 6 6 2 33.61 35.44 10.65 o 8 6 2 971.84 927.91 22.98 o 10 6 2 41.24 29.13 13.23 o 12 6 2 1401.65 1382.17 37.44 o -11 7 2 45.04 46.46 17.24 o -9 7 2 319.78 352.04 21.43 o -7 7 2 213.85 203.82 18.07 o -5 7 2 390.47 431.32 17.38 o -3 7 2 1093.04 1079.17 25.28 o -1 7 2 1458.96 1490.99 28.12 o 1 7 2 1389.15 1298.16 26.30 o 3 7 2 1279.99 1164.06 39.36 o 5 7 2 3.79 -0.93 9.01 o 7 7 2 74.93 66.97 14.23 o 9 7 2 46.69 44.58 14.34 o 11 7 2 1.61 1.88 17.17 o -10 8 2 149.02 130.87 18.45 o -8 8 2 216.54 205.04 20.21 o -6 8 2 364.36 372.74 23.08 o -4 8 2 68.28 101.78 15.36 o -2 8 2 6439.81 6274.80 68.30 o 0 8 2 3912.86 3860.47 53.67 o 2 8 2 10517.74 10422.85 97.68 o 4 8 2 714.11 643.45 21.03 o 6 8 2 119.45 109.23 16.49 o 8 8 2 123.19 88.51 16.50 o 10 8 2 66.43 67.37 21.87 o -9 9 2 1.19 -14.24 14.24 o -7 9 2 57.94 84.82 16.84 o -5 9 2 306.93 378.01 23.01 o -3 9 2 194.21 230.71 17.41 o -1 9 2 1019.70 1016.39 30.08 o 1 9 2 600.59 556.07 27.09 o 3 9 2 1510.93 1469.08 36.35 o 5 9 2 83.02 75.74 16.61 o 7 9 2 92.31 100.38 17.93 o -6 10 2 90.67 113.50 25.49 o -4 10 2 9.99 29.82 13.16 o -2 10 2 173.55 181.71 17.68 o 0 10 2 384.69 412.12 22.65 o 2 10 2 477.93 495.81 23.68 o 4 10 2 4.06 -7.85 12.05 o 6 10 2 8.65 12.27 15.76 o -15 1 3 190.38 282.95 20.28 o -13 1 3 851.92 738.08 52.82 o -11 1 3 56.20 49.87 11.64 o -9 1 3 1445.25 1352.91 29.98 o -7 1 3 2643.81 2818.56 28.07 o -5 1 3 2679.71 3169.05 24.69 o -3 1 3 9735.21 9732.08 58.74 o -1 1 3 5748.75 4825.00 30.67 o 1 1 3 6934.48 6800.08 41.56 o 3 1 3 34248.83 32680.12 183.16 o 5 1 3 1642.78 1733.90 16.76 o 7 1 3 10375.96 10575.82 76.56 o 9 1 3 289.26 345.16 20.62 o 11 1 3 746.87 729.36 21.17 o 13 1 3 52.56 50.16 12.95 o 15 1 3 613.79 684.12 25.26 o -14 2 3 1961.73 1900.44 37.16 o -12 2 3 71.67 89.76 13.00 o -10 2 3 2047.55 2019.47 32.52 o -8 2 3 1699.39 1720.02 22.50 o -6 2 3 1241.07 1261.76 32.97 o -4 2 3 3238.07 3129.27 24.45 o -2 2 3 2269.62 2315.67 18.55 o 0 2 3 27.58 29.54 3.85 o 2 2 3 2490.79 2269.34 18.72 o 4 2 3 4442.93 4388.15 32.06 o 6 2 3 4239.66 4021.67 31.60 o 8 2 3 2043.91 1939.86 24.62 o 10 2 3 1808.22 1700.73 30.23 o 12 2 3 531.53 543.79 19.72 o 14 2 3 56.22 71.94 14.32 o -15 3 3 188.50 246.01 23.20 o -13 3 3 21.74 11.46 11.03 o -11 3 3 33.30 27.53 10.34 o -9 3 3 2175.64 2117.81 34.54 o -7 3 3 22.28 15.19 5.35 o -5 3 3 4544.29 4674.25 35.11 o -3 3 3 8831.53 9780.97 61.40 o -1 3 3 3203.83 3560.16 29.91 o 1 3 3 10510.24 11131.39 70.07 o 3 3 3 2217.10 2233.62 20.23 o 5 3 3 1812.86 1924.46 19.72 o 7 3 3 283.55 288.03 11.66 o 9 3 3 991.09 970.97 32.62 o 11 3 3 900.25 817.30 22.43 o 13 3 3 7.26 25.44 14.02 o -14 4 3 331.52 413.67 26.77 o -12 4 3 754.77 783.91 36.65 o -10 4 3 315.27 341.47 28.21 o -8 4 3 384.23 378.28 13.41 o -6 4 3 11127.31 11497.76 75.07 o -4 4 3 2137.13 2444.17 22.50 o -2 4 3 413.14 460.68 10.84 o 0 4 3 1535.07 1642.01 19.22 o 2 4 3 6062.80 6327.55 43.92 o 4 4 3 181.10 217.89 8.38 o 6 4 3 327.36 313.56 10.06 o 8 4 3 0.01 -0.35 7.70 o 10 4 3 66.78 77.00 14.71 o 12 4 3 79.90 84.80 13.31 o 14 4 3 40.30 38.06 17.99 o -13 5 3 95.49 86.97 16.83 o -11 5 3 407.04 436.23 23.45 o -9 5 3 550.72 506.63 18.99 o -7 5 3 963.81 883.13 21.16 o -5 5 3 349.97 404.49 12.57 o -3 5 3 588.85 604.87 14.96 o -1 5 3 0.11 -0.74 4.96 o 1 5 3 260.79 292.15 8.18 o 3 5 3 7018.41 7292.91 51.64 o 5 5 3 1630.48 1678.43 20.50 o 7 5 3 1267.03 1232.54 24.68 o 9 5 3 609.77 601.68 18.94 o 11 5 3 2.32 -11.02 11.02 o 13 5 3 227.94 230.82 21.88 o -12 6 3 87.32 80.98 16.15 o -10 6 3 26.01 3.46 10.29 o -8 6 3 164.95 177.08 15.51 o -6 6 3 82.97 78.91 13.42 o -4 6 3 3.98 0.95 7.07 o -2 6 3 30.27 59.05 8.12 o 0 6 3 236.56 254.56 13.85 o 2 6 3 96.03 103.38 13.28 o 4 6 3 716.65 754.82 19.62 o 6 6 3 210.39 245.58 17.53 o 8 6 3 745.21 705.41 20.50 o 10 6 3 953.43 927.12 33.67 o 12 6 3 57.05 55.50 15.45 o -11 7 3 393.67 439.83 24.78 o -9 7 3 96.10 93.17 13.16 o -7 7 3 782.66 743.27 25.30 o -5 7 3 468.52 486.88 17.84 o -3 7 3 22.45 28.30 10.76 o -1 7 3 558.88 543.65 18.65 o 1 7 3 1908.96 1898.39 31.84 o 3 7 3 1607.80 1670.80 30.12 o 5 7 3 313.49 311.40 18.27 o 7 7 3 121.30 105.33 17.92 o 9 7 3 99.21 119.91 19.31 o 11 7 3 215.45 255.29 27.83 o -10 8 3 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