#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:12:20 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180981 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/61/2206106.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_2206106_Fobs loop_ _publ_author_name 'Price, Daniel J.' 'Fritsch, Stefan' 'Wood, Paul T.' 'Powell, Annie K.' _publ_section_title ; Possible strong symmetric hydrogen bonding in disodium trihydrogen bis(2,2'-oxydiacetate) nitrate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1174 _journal_page_last m1177 _journal_volume 61 _journal_year 2005 _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 94.838 _cell_angle_gamma 90.000 _cell_length_a 12.0100 _cell_length_b 7.0290 _cell_length_c 16.3820 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8486 _cod_data_source_file xu6006Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' na4 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 127.45 _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 0 881.24 1042.25 28.38 o 6 0 0 8470.79 8224.73 211.54 o 8 0 0 7124.00 7382.11 185.04 o 10 0 0 3282.10 3483.19 96.36 o 12 0 0 402.19 385.56 15.72 o 14 0 0 9.17 15.72 5.22 o 1 1 0 4.92 13.69 1.19 o 3 1 0 1950.95 1906.58 50.55 o 5 1 0 1545.63 1659.39 31.26 o 7 1 0 2661.36 2650.79 53.62 o 9 1 0 456.49 506.78 10.78 o 11 1 0 60.91 67.19 3.26 o 13 1 0 229.61 217.80 10.00 o 0 2 0 648.84 571.21 14.73 o 2 2 0 3132.34 2864.41 56.12 o 4 2 0 364.60 277.01 8.47 o 6 2 0 1777.21 1695.89 45.14 o 8 2 0 459.80 417.81 13.13 o 10 2 0 14.32 6.40 4.52 o 12 2 0 1221.99 1232.09 61.71 o 1 3 0 8020.90 8417.30 149.97 o 3 3 0 3323.72 3449.14 64.38 o 5 3 0 943.99 997.02 26.92 o 7 3 0 33.57 37.99 5.46 o 0 4 0 2012.50 1984.29 52.91 o 2 4 0 351.76 348.55 7.75 o 4 4 0 622.55 685.48 15.62 o 6 4 0 697.88 708.05 25.84 o 8 4 0 993.59 1032.98 59.12 o 10 4 0 113.88 95.74 12.71 o 1 5 0 667.02 604.03 13.00 o 3 5 0 49.87 52.46 3.30 o 5 5 0 404.65 411.04 11.65 o 7 5 0 48.04 54.23 7.44 o 0 6 0 0.19 5.60 7.30 o 2 6 0 4337.35 4663.45 152.42 o 4 6 0 18.31 25.28 4.24 o 6 6 0 370.11 401.06 14.56 o 1 7 0 56.50 62.09 11.39 o 3 7 0 57.35 49.36 7.15 o 5 7 0 44.63 36.72 4.24 o 7 7 0 43.56 28.38 1.98 o 0 8 0 977.86 969.06 61.19 o 2 8 0 19.32 9.88 8.10 o -13 1 1 186.34 181.84 6.38 o -11 1 1 5179.34 5302.36 129.87 o -9 1 1 661.31 679.30 20.83 o -7 1 1 1169.14 1015.57 19.30 o -1 1 1 814.10 885.16 15.92 o 1 1 1 859.91 873.36 24.78 o 3 1 1 3.94 6.84 0.94 o 5 1 1 3017.84 3007.32 47.72 o 7 1 1 27.64 24.79 3.22 o 9 1 1 1106.03 1143.41 38.67 o 11 1 1 555.81 595.42 14.78 o 13 1 1 107.04 87.94 7.81 o -12 2 1 6.00 10.97 9.08 o -10 2 1 761.05 818.43 25.75 o -8 2 1 2734.11 2761.96 102.05 o -6 2 1 879.32 993.30 29.51 o -4 2 1 32.88 27.49 4.47 o -2 2 1 1570.28 1583.57 28.68 o 0 2 1 2624.10 2610.53 46.15 o 2 2 1 8148.48 8269.50 204.53 o 4 2 1 3065.83 3108.16 51.63 o 6 2 1 161.26 149.44 8.03 o 8 2 1 697.40 681.49 17.95 o 10 2 1 777.46 765.36 23.61 o 12 2 1 83.60 75.55 10.21 o -13 3 1 10.99 11.81 7.44 o -11 3 1 76.01 99.60 12.71 o -7 3 1 32.21 22.41 6.97 o -5 3 1 63.75 64.06 5.84 o -3 3 1 1059.21 1032.50 19.85 o -1 3 1 945.16 1059.29 21.58 o 1 3 1 91.42 97.42 3.18 o 3 3 1 379.28 442.87 8.59 o 5 3 1 0.00 3.29 0.70 o 7 3 1 17.16 12.24 7.11 o -10 4 1 18.05 15.16 7.48 o -8 4 1 61.84 58.75 9.56 o -6 4 1 794.34 756.62 27.82 o -4 4 1 331.60 389.77 14.36 o -2 4 1 208.02 184.58 8.26 o 0 4 1 2027.79 2085.61 41.94 o 2 4 1 5320.17 5444.22 99.09 o 4 4 1 1.75 -0.77 1.90 o 6 4 1 928.05 900.69 23.95 o 8 4 1 195.03 194.03 13.27 o -9 5 1 691.85 881.79 48.81 o -7 5 1 32.60 11.86 8.76 o -5 5 1 901.79 911.21 31.30 o -3 5 1 1133.40 1158.85 28.89 o -1 5 1 17.01 13.35 3.03 o 1 5 1 25.95 35.31 4.42 o 3 5 1 14.23 11.15 3.00 o 5 5 1 38.92 43.11 2.64 o 7 5 1 341.92 415.45 21.94 o -6 6 1 249.95 277.97 11.80 o -4 6 1 34.34 38.03 4.17 o -2 6 1 623.00 630.61 19.82 o 0 6 1 311.79 342.78 28.50 o 2 6 1 352.54 387.64 26.81 o 4 6 1 486.89 464.26 15.91 o 6 6 1 675.99 615.65 29.14 o 8 6 1 42.24 11.44 8.10 o -7 7 1 33.73 27.30 1.55 o -5 7 1 50.37 44.95 4.85 o -3 7 1 183.24 190.18 11.25 o 1 7 1 4233.01 4280.67 148.04 o 3 7 1 80.43 78.45 5.56 o 5 7 1 90.82 75.53 5.23 o 7 7 1 221.53 210.88 5.46 o -2 8 1 1.36 3.95 7.86 o 0 8 1 57.85 40.10 9.51 o 2 8 1 30.32 24.67 9.88 o -14 0 2 209.23 186.64 9.88 o -12 0 2 13.30 7.81 4.33 o -10 0 2 80.90 70.84 4.42 o -8 0 2 33.63 37.28 3.34 o -6 0 2 718.11 778.61 20.81 o -4 0 2 4.27 15.58 2.07 o -2 0 2 3453.91 3095.98 75.22 o 4 0 2 2923.78 2540.35 67.64 o 6 0 2 977.65 876.14 25.51 o 8 0 2 32.65 46.98 4.38 o 10 0 2 226.25 192.43 7.44 o 12 0 2 790.52 768.53 19.86 o -13 1 2 490.50 508.74 17.06 o -11 1 2 1080.00 1139.73 24.30 o -9 1 2 120.13 117.24 3.69 o -7 1 2 2092.89 2077.33 45.63 o -5 1 2 3315.08 3487.31 62.46 o -1 1 2 702.82 664.67 11.40 o 1 1 2 0.47 15.15 1.58 o 3 1 2 403.54 404.25 12.85 o 5 1 2 2973.68 3090.84 51.70 o 7 1 2 1699.12 1831.57 31.41 o 9 1 2 230.89 217.81 9.46 o 11 1 2 24.02 25.91 10.59 o 13 1 2 41.76 43.99 2.84 o -12 2 2 590.64 621.29 30.83 o -10 2 2 319.43 286.90 11.30 o -8 2 2 14.42 18.50 4.57 o -6 2 2 5.36 19.30 4.75 o -4 2 2 9412.48 9551.06 241.33 o -2 2 2 2311.24 2127.50 40.37 o 0 2 2 631.08 745.30 15.39 o 2 2 2 1424.84 1306.26 25.89 o 4 2 2 10214.78 10154.75 252.77 o 6 2 2 7902.71 8022.40 145.15 o 8 2 2 619.32 585.43 12.94 o 10 2 2 1349.90 1287.98 54.53 o 12 2 2 974.75 940.70 33.57 o -11 3 2 122.92 126.62 8.85 o -9 3 2 270.84 237.33 14.17 o -7 3 2 2.67 -3.39 6.73 o -5 3 2 408.30 94.24 198.34 o -3 3 2 594.36 552.87 10.10 o -1 3 2 621.88 533.49 10.39 o 1 3 2 1771.34 1853.79 38.57 o 3 3 2 11664.41 12372.65 218.37 o 5 3 2 2907.62 2953.22 53.33 o 7 3 2 836.01 822.81 40.76 o 9 3 2 866.64 891.77 26.97 o 11 3 2 224.52 204.20 14.31 o -8 4 2 2.18 12.47 8.14 o -6 4 2 427.78 490.48 21.84 o -4 4 2 865.33 960.05 21.70 o -2 4 2 3531.39 3676.08 70.35 o 0 4 2 1301.53 1139.14 21.90 o 2 4 2 1563.89 1495.67 26.39 o 4 4 2 5271.11 5352.26 102.33 o 6 4 2 845.58 867.35 26.14 o 8 4 2 4409.86 4363.89 206.03 o -5 5 2 1326.14 1321.30 37.86 o -3 5 2 361.33 382.27 11.16 o -1 5 2 1142.64 1199.77 30.71 o 1 5 2 1037.02 1078.32 22.32 o 3 5 2 619.28 625.46 17.13 o 5 5 2 93.76 82.79 3.43 o 7 5 2 263.38 233.52 9.08 o 9 5 2 3.63 5.37 7.39 o -6 6 2 63.81 63.03 3.39 o -4 6 2 3377.29 3444.26 68.23 o -2 6 2 1994.74 1984.99 59.97 o 0 6 2 74.93 83.33 6.55 o 2 6 2 1931.01 1946.64 50.25 o 4 6 2 579.34 626.85 15.95 o 6 6 2 1498.70 1459.57 34.08 o -7 7 2 74.61 90.71 4.66 o -5 7 2 10.96 11.65 4.57 o -3 7 2 174.92 164.42 11.30 o -1 7 2 725.87 701.32 34.41 o 1 7 2 55.62 46.79 7.39 o 3 7 2 13.25 15.44 5.08 o 5 7 2 177.07 160.94 9.41 o 7 7 2 30.00 12.81 10.50 o 2 8 2 16.13 13.51 8.85 o -13 1 3 53.63 46.80 6.28 o -11 1 3 125.34 111.48 5.08 o -9 1 3 13.97 16.84 2.25 o -7 1 3 1906.80 1935.50 36.65 o -5 1 3 4586.32 4350.21 78.95 o -1 1 3 1344.31 1317.59 19.97 o 1 1 3 0.90 4.93 1.98 o 3 1 3 196.32 114.75 2.49 o 5 1 3 11.74 11.60 1.92 o 7 1 3 821.55 907.27 16.92 o 9 1 3 65.97 76.28 5.01 o 11 1 3 275.39 274.39 8.50 o 13 1 3 74.16 52.31 3.81 o -12 2 3 2.98 -0.71 8.24 o -10 2 3 831.39 786.00 48.06 o -8 2 3 674.77 675.33 19.86 o -6 2 3 5260.94 5473.97 138.48 o -4 2 3 3274.73 3544.80 61.82 o -2 2 3 1491.26 1587.32 39.45 o 0 2 3 69.33 79.18 3.00 o 2 2 3 4716.10 4891.63 87.77 o 4 2 3 747.56 785.12 13.59 o 6 2 3 121.32 124.06 4.85 o 8 2 3 410.09 413.12 24.57 o 10 2 3 318.10 336.48 8.44 o 12 2 3 68.83 43.28 6.43 o -11 3 3 274.68 262.38 11.86 o -9 3 3 1131.69 1204.93 35.26 o -7 3 3 4599.25 4716.17 187.44 o -5 3 3 2323.86 2058.34 36.92 o -3 3 3 8685.25 8348.60 125.81 o -1 3 3 7355.85 6956.79 121.37 o 1 3 3 16242.78 16078.61 280.79 o 3 3 3 1402.15 1364.91 25.65 o 5 3 3 19.95 17.37 1.97 o 7 3 3 945.07 1001.92 26.59 o 9 3 3 79.35 72.68 7.11 o 11 3 3 11.60 13.89 7.30 o -12 4 3 39.75 33.14 12.29 o -8 4 3 326.02 293.54 16.38 o -6 4 3 48.12 38.41 8.52 o -4 4 3 315.04 311.22 9.27 o -2 4 3 26.00 38.08 2.96 o 0 4 3 477.28 524.78 10.50 o 2 4 3 10.06 24.76 4.14 o 4 4 3 216.79 229.61 6.37 o 6 4 3 1017.94 1008.87 29.99 o 10 4 3 139.58 129.87 13.27 o -7 5 3 2022.88 1926.07 110.01 o -5 5 3 198.88 212.68 16.26 o -3 5 3 1470.06 1394.35 33.10 o -1 5 3 453.95 429.67 12.30 o 1 5 3 3558.29 3535.17 66.60 o 3 5 3 1510.35 1525.11 29.92 o 5 5 3 2.14 2.15 2.40 o 7 5 3 80.89 99.53 4.04 o -6 6 3 4.72 4.52 3.34 o -4 6 3 157.04 169.50 7.20 o -2 6 3 961.07 946.91 55.47 o 0 6 3 28.22 20.90 6.92 o 2 6 3 56.12 48.39 4.90 o 4 6 3 95.43 93.11 4.53 o 6 6 3 84.88 68.24 33.59 o -7 7 3 537.62 506.72 20.71 o -5 7 3 370.31 344.76 13.49 o -3 7 3 340.40 319.82 21.54 o -1 7 3 14.51 18.98 4.92 o 1 7 3 630.82 636.59 23.44 o 3 7 3 526.97 507.52 22.43 o 5 7 3 5.74 -1.32 4.71 o -2 8 3 428.94 406.46 31.91 o 0 8 3 48.86 60.02 11.72 o 2 8 3 0.39 3.02 5.54 o -14 0 4 762.84 737.47 35.16 o -12 0 4 423.35 431.74 16.80 o -10 0 4 4.51 3.95 4.52 o -8 0 4 5068.06 5016.49 154.25 o -6 0 4 1198.52 1150.75 30.41 o -4 0 4 236.63 214.41 6.64 o -2 0 4 1840.70 1905.50 52.39 o 0 0 4 845.33 651.94 16.80 o 2 0 4 13102.56 12044.19 288.08 o 4 0 4 569.23 859.90 19.25 o 6 0 4 23.35 13.98 2.78 o 8 0 4 150.96 152.18 5.37 o 10 0 4 1168.92 1134.00 27.21 o 12 0 4 9.50 3.77 4.19 o -13 1 4 806.35 754.80 35.22 o -11 1 4 407.94 427.55 14.42 o -9 1 4 55.06 61.76 4.57 o -7 1 4 49.36 61.07 3.55 o -5 1 4 2.19 3.23 1.70 o -3 1 4 9041.82 8587.78 179.11 o 1 1 4 190.23 183.67 3.55 o 3 1 4 0.36 -0.41 1.66 o 5 1 4 255.26 270.89 6.31 o 7 1 4 961.99 1057.67 19.22 o 9 1 4 860.36 750.66 18.64 o 11 1 4 769.31 738.55 15.08 o 13 1 4 0.47 -0.31 3.24 o -12 2 4 85.02 71.45 9.27 o -10 2 4 1587.55 1730.39 71.55 o -8 2 4 264.38 238.55 6.01 o -6 2 4 38.94 29.09 1.32 o -4 2 4 353.52 372.56 7.22 o -2 2 4 18.90 23.37 2.21 o 0 2 4 11.49 19.43 2.39 o 2 2 4 14478.72 14589.34 357.27 o 4 2 4 9058.46 8806.00 146.96 o 6 2 4 467.13 432.98 10.25 o 8 2 4 222.62 213.28 6.07 o 10 2 4 5279.22 5474.24 142.79 o 12 2 4 108.21 103.93 5.45 o -9 3 4 383.20 356.85 16.24 o -7 3 4 411.58 449.39 21.18 o -5 3 4 402.27 460.35 16.47 o -3 3 4 27.44 30.18 2.35 o -1 3 4 1220.62 1257.55 24.20 o 1 3 4 553.30 539.87 10.83 o 3 3 4 568.75 574.66 13.15 o 5 3 4 43.72 27.32 2.87 o 7 3 4 606.10 570.01 26.10 o 9 3 4 232.32 209.19 10.21 o 11 3 4 530.54 515.53 19.53 o -10 4 4 112.71 116.03 12.24 o -8 4 4 225.91 229.28 15.53 o -6 4 4 90.25 93.66 4.19 o -4 4 4 3956.21 4023.09 88.06 o -2 4 4 88.13 85.99 3.79 o 0 4 4 2301.21 2405.63 42.85 o 2 4 4 855.29 832.86 18.47 o 4 4 4 263.60 262.80 7.31 o 6 4 4 145.66 175.74 5.93 o 8 4 4 5278.91 5509.04 176.14 o 10 4 4 15.74 6.21 11.58 o -9 5 4 101.00 114.01 13.89 o -7 5 4 67.84 52.53 7.67 o -5 5 4 924.27 914.19 18.85 o -3 5 4 1875.11 1954.97 54.93 o -1 5 4 0.48 3.72 3.54 o 1 5 4 64.92 94.37 11.20 o 3 5 4 1821.84 1783.67 44.30 o 5 5 4 42.07 34.10 7.58 o 7 5 4 4.22 1.33 1.77 o -6 6 4 12.13 10.50 2.68 o -4 6 4 274.44 303.56 19.58 o -2 6 4 3005.44 2987.89 86.22 o 0 6 4 45.76 44.39 6.07 o 2 6 4 9.24 12.65 4.19 o 4 6 4 38.59 25.79 9.86 o 6 6 4 61.29 52.04 5.25 o 8 6 4 102.83 77.10 5.81 o -7 7 4 2.33 0.25 1.81 o -5 7 4 5.40 7.86 3.01 o -3 7 4 169.62 147.91 10.87 o -1 7 4 929.86 1004.36 28.39 o 1 7 4 176.14 157.78 9.32 o 3 7 4 88.60 67.05 5.71 o 5 7 4 77.91 74.93 5.64 o -2 8 4 550.23 513.13 15.20 o 0 8 4 373.44 380.67 14.87 o -13 1 5 247.66 250.84 9.79 o -11 1 5 7.91 6.12 2.17 o -9 1 5 2552.16 2532.61 60.28 o -7 1 5 251.13 219.48 7.41 o -5 1 5 945.36 858.43 49.40 o -3 1 5 1294.49 1140.68 21.94 o 1 1 5 327.50 268.91 5.22 o 3 1 5 2543.91 2360.34 30.66 o 5 1 5 7419.69 7159.98 113.26 o 7 1 5 1216.16 1281.54 23.11 o 9 1 5 1658.14 1734.72 35.16 o 11 1 5 347.33 358.74 8.61 o 13 1 5 4.70 3.93 3.07 o -12 2 5 183.99 177.98 13.74 o -10 2 5 35.94 34.85 1.75 o -8 2 5 23.59 22.60 4.85 o -6 2 5 961.76 938.81 16.50 o -4 2 5 1739.50 1731.52 38.69 o -2 2 5 742.35 744.10 12.75 o 0 2 5 3406.80 3651.93 58.48 o 2 2 5 1078.49 1107.91 22.11 o 4 2 5 2999.96 3087.19 53.61 o 6 2 5 0.00 0.46 2.05 o 8 2 5 407.12 413.39 9.95 o 10 2 5 1030.35 1001.15 44.53 o 12 2 5 4.33 4.88 3.32 o -9 3 5 260.74 265.11 10.83 o -7 3 5 1414.63 1379.18 43.86 o -5 3 5 1248.13 1191.21 20.39 o -3 3 5 11099.71 11616.28 187.86 o -1 3 5 10927.03 10894.38 175.89 o 1 3 5 107.29 64.53 3.43 o 3 3 5 1865.64 1771.51 52.25 o 5 3 5 3382.89 3369.47 70.56 o 7 3 5 1447.51 1383.56 43.54 o 9 3 5 31.88 20.27 3.06 o 11 3 5 0.66 0.58 1.43 o -10 4 5 1.21 0.71 9.60 o -8 4 5 37.21 34.03 6.78 o -6 4 5 572.19 534.07 13.60 o -4 4 5 4.56 3.37 2.00 o -2 4 5 72.15 88.94 4.61 o 0 4 5 63.94 75.41 4.01 o 2 4 5 2004.00 2117.48 43.74 o 4 4 5 410.90 451.04 10.13 o 6 4 5 917.72 933.10 19.21 o 8 4 5 535.27 588.48 24.52 o 10 4 5 1.44 1.74 7.25 o -7 5 5 322.41 331.99 12.62 o -5 5 5 294.33 291.57 8.17 o -3 5 5 2452.74 2569.77 62.32 o -1 5 5 12.35 11.81 3.36 o 1 5 5 151.84 151.67 13.89 o 3 5 5 15.60 19.65 3.56 o 5 5 5 0.30 1.96 3.86 o 7 5 5 746.62 773.36 40.65 o 9 5 5 48.64 53.66 9.32 o -8 6 5 119.52 85.20 13.18 o -6 6 5 76.79 71.52 10.92 o -4 6 5 29.86 30.70 3.15 o -2 6 5 2107.85 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