#------------------------------------------------------------------------------ #$Date: 2016-04-03 05:03:42 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181217 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/96/2229692.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_2229692_Fobs loop_ _publ_author_name 'Huang, Zhong-Jing' 'Tang, Jin-Niu' 'Luo, Zhi-Rong' 'Wang, Dai-Yin' 'Wei, Huan' _publ_section_title ; Poly[[\m~2~-aqua-\m~3~-(4-carboxy-2-propyl-1H-imidazole-5-carboxylato-\k^4^N^3^,O^4^:O^4^:O^5^)-sodium] hemihydrate] ; _journal_coeditor_code HY2402 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m408 _journal_volume 67 _journal_year 2011 _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 118.364 _cell_angle_gamma 90.000 _cell_length_a 15.4065 _cell_length_b 15.4783 _cell_length_c 10.7341 _exptl_crystal_F_000 1032.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file hy2402Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' love in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.40 _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 1.83 9.77 4.89 o 6 0 0 3199.19 3345.44 76.01 o 8 0 0 2821.16 3193.97 68.41 o 10 0 0 70.99 87.41 13.03 o 12 0 0 2347.78 2401.45 43.50 o 14 0 0 6.05 14.66 5.97 o 1 1 0 4186.19 4330.88 42.62 o 3 1 0 16674.04 16431.06 253.54 o 5 1 0 1726.24 1728.36 34.74 o 7 1 0 7120.90 7406.35 75.90 o 9 1 0 292.34 279.27 8.97 o 11 1 0 374.12 377.98 11.28 o 13 1 0 217.90 214.10 11.98 o 15 1 0 270.38 314.34 27.69 o 0 2 0 6457.33 6472.46 76.73 o 2 2 0 208.46 214.86 7.65 o 4 2 0 921.14 865.34 17.68 o 6 2 0 2252.17 2603.25 31.50 o 8 2 0 3152.37 3275.22 42.75 o 10 2 0 1601.76 1547.98 23.59 o 12 2 0 634.41 673.23 20.99 o 14 2 0 138.08 125.46 17.52 o 1 3 0 4694.14 4872.96 50.52 o 3 3 0 8341.09 8979.66 90.39 o 5 3 0 4544.67 4765.04 53.84 o 7 3 0 184.34 263.85 12.41 o 9 3 0 86.33 113.84 6.46 o 11 3 0 13.98 15.04 4.57 o 13 3 0 26.22 32.65 7.57 o 15 3 0 50.24 39.63 7.60 o 0 4 0 49351.74 46495.10 532.90 o 2 4 0 52167.88 53347.88 442.02 o 4 4 0 5312.25 5402.68 56.87 o 6 4 0 4032.13 4165.31 42.47 o 8 4 0 704.29 686.30 12.18 o 10 4 0 281.10 296.27 13.53 o 12 4 0 1255.78 1259.46 25.62 o 14 4 0 7.74 4.37 5.13 o 1 5 0 29047.92 27395.87 279.77 o 3 5 0 7557.53 7865.42 84.31 o 5 5 0 2857.20 2891.49 34.06 o 7 5 0 2794.15 2589.25 34.84 o 9 5 0 66.21 70.71 5.41 o 11 5 0 731.00 694.54 16.33 o 13 5 0 254.97 289.55 12.35 o 15 5 0 231.49 294.26 24.43 o 0 6 0 17986.25 17472.63 317.61 o 2 6 0 24452.60 24571.18 208.12 o 4 6 0 91.06 129.30 5.49 o 6 6 0 480.06 506.52 11.47 o 8 6 0 162.49 166.34 7.57 o 10 6 0 20.24 13.17 3.99 o 12 6 0 321.33 337.70 12.67 o 14 6 0 435.05 442.78 25.52 o 1 7 0 3152.68 3209.45 40.21 o 3 7 0 7709.23 7697.55 70.61 o 5 7 0 2403.48 2382.87 34.11 o 7 7 0 601.18 558.10 13.78 o 9 7 0 1247.46 1256.41 24.22 o 11 7 0 138.35 110.00 7.80 o 13 7 0 277.74 267.75 38.55 o 0 8 0 1129.21 1126.55 41.80 o 2 8 0 11875.01 11505.39 225.76 o 4 8 0 19618.76 19766.85 193.31 o 6 8 0 45.28 49.23 4.57 o 8 8 0 28.00 26.47 4.59 o 10 8 0 1087.13 1044.05 21.52 o 12 8 0 166.39 145.20 15.43 o 14 8 0 28.80 32.61 7.67 o 1 9 0 209.75 214.92 16.75 o 3 9 0 2414.59 2358.39 28.32 o 5 9 0 3106.80 3102.27 70.40 o 7 9 0 307.37 306.88 10.15 o 9 9 0 359.59 334.88 12.26 o 11 9 0 253.68 234.42 10.03 o 13 9 0 20.66 11.42 6.59 o 0 10 0 416.54 382.75 22.80 o 2 10 0 645.06 627.35 13.28 o 4 10 0 2096.02 2069.15 31.59 o 6 10 0 31.35 30.44 4.98 o 8 10 0 2.62 0.85 4.02 o 10 10 0 9.16 11.77 4.65 o 12 10 0 7.03 8.89 5.92 o 1 11 0 569.42 571.04 18.45 o 3 11 0 522.34 481.61 13.35 o 5 11 0 111.78 126.44 7.69 o 7 11 0 1100.20 1044.66 22.60 o 9 11 0 8.60 5.12 4.61 o 11 11 0 53.65 41.58 6.71 o 0 12 0 110.37 98.36 11.44 o 2 12 0 4064.48 4072.27 89.06 o 4 12 0 339.25 335.65 14.75 o 6 12 0 733.48 685.17 17.61 o 8 12 0 41.19 42.15 6.44 o 10 12 0 672.30 644.66 18.27 o 12 12 0 102.89 129.21 9.13 o 1 13 0 1104.98 1182.20 31.46 o 3 13 0 869.21 860.21 21.03 o 5 13 0 879.20 842.28 20.77 o 7 13 0 151.70 151.90 9.44 o 9 13 0 355.28 346.56 13.20 o 11 13 0 72.23 76.81 7.74 o 0 14 0 1352.79 1464.78 72.21 o 2 14 0 65.51 69.87 9.66 o 4 14 0 1.26 3.36 5.04 o 6 14 0 1292.41 1254.41 27.28 o 8 14 0 24.67 25.04 9.48 o 10 14 0 0.15 -7.78 7.03 o 1 15 0 0.05 -5.71 8.61 o 3 15 0 124.87 129.74 12.67 o 5 15 0 14.79 14.65 5.76 o 7 15 0 21.30 27.23 6.02 o 9 15 0 204.33 210.41 10.42 o 0 16 0 638.87 674.84 39.09 o 2 16 0 145.52 188.25 21.17 o 4 16 0 59.77 53.44 9.96 o 6 16 0 51.87 67.58 7.76 o 1 17 0 34.77 46.69 12.51 o 3 17 0 29.69 19.57 10.94 o 5 17 0 161.62 168.17 15.57 o 0 18 0 351.01 382.75 43.43 o 2 18 0 62.20 77.68 13.62 o -15 1 1 253.43 255.57 22.46 o -13 1 1 325.11 346.79 11.80 o -11 1 1 17.77 24.01 4.25 o -9 1 1 2420.70 2707.78 37.99 o -7 1 1 959.63 1070.63 18.43 o -5 1 1 9948.86 9889.80 78.16 o -3 1 1 5441.77 4897.56 43.24 o -1 1 1 34338.82 33041.34 456.15 o 1 1 1 5895.02 6434.33 50.29 o 3 1 1 12252.92 11938.86 104.36 o 5 1 1 493.23 634.97 12.85 o 7 1 1 437.28 391.49 19.43 o 9 1 1 373.29 355.04 14.40 o 11 1 1 1045.46 1074.32 47.72 o 13 1 1 499.13 499.48 19.54 o 15 1 1 3.08 5.73 8.69 o -16 2 1 16.41 21.17 19.00 o -14 2 1 2774.00 3035.44 47.60 o -12 2 1 133.90 114.35 6.20 o -10 2 1 1683.22 1727.85 27.25 o -8 2 1 904.92 818.54 15.59 o -6 2 1 35.54 39.47 4.18 o -4 2 1 2019.14 2289.10 21.39 o -2 2 1 477.56 517.53 6.49 o 0 2 1 1299.16 1392.56 13.25 o 2 2 1 6.73 3.53 1.28 o 4 2 1 0.05 6.55 1.97 o 6 2 1 8407.88 8924.12 90.29 o 8 2 1 0.93 1.49 2.36 o 10 2 1 645.33 679.74 15.38 o 12 2 1 38.11 28.99 5.87 o 14 2 1 353.25 340.95 16.29 o -15 3 1 762.46 834.24 36.80 o -13 3 1 1251.51 1320.14 25.17 o -11 3 1 37.03 47.61 6.74 o -9 3 1 2135.15 2300.04 32.24 o -7 3 1 212.04 124.62 4.84 o -5 3 1 3678.58 3142.92 31.72 o -3 3 1 44218.63 44130.82 329.60 o -1 3 1 1417.04 1504.17 15.99 o 1 3 1 15247.62 14782.97 112.72 o 3 3 1 5062.33 4832.28 45.19 o 5 3 1 3211.73 3220.81 36.99 o 7 3 1 2777.71 2758.90 40.67 o 9 3 1 428.43 389.72 29.45 o 11 3 1 12.47 5.83 3.59 o 13 3 1 272.01 275.34 13.73 o 15 3 1 117.00 116.18 11.40 o -16 4 1 60.86 66.24 23.89 o -14 4 1 1.26 -0.89 3.96 o -12 4 1 188.51 180.21 15.35 o -10 4 1 1675.84 1623.09 26.75 o -8 4 1 1027.56 1099.23 17.82 o -6 4 1 123.69 192.32 5.18 o -4 4 1 285.80 318.93 6.31 o -2 4 1 31957.86 31383.87 236.27 o 0 4 1 11235.80 10752.54 84.11 o 2 4 1 17245.89 17791.30 178.99 o 4 4 1 59.37 32.86 2.82 o 6 4 1 3273.77 3299.36 46.47 o 8 4 1 112.70 90.38 5.36 o 10 4 1 904.82 951.73 18.01 o 12 4 1 181.52 198.57 19.10 o 14 4 1 0.63 -1.53 5.09 o -15 5 1 46.80 52.40 13.42 o -13 5 1 63.92 57.16 5.91 o -11 5 1 1829.47 1801.32 28.09 o -9 5 1 226.73 260.40 21.58 o -7 5 1 7193.76 7395.68 83.57 o -5 5 1 48.60 88.59 3.88 o -3 5 1 11184.91 11044.50 96.66 o -1 5 1 7917.32 7453.49 71.09 o 1 5 1 6985.43 7530.83 61.13 o 3 5 1 2047.16 2143.60 28.85 o 5 5 1 5220.44 5068.66 58.30 o 7 5 1 1.91 3.94 3.74 o 9 5 1 145.61 165.04 7.61 o 11 5 1 246.13 237.35 21.27 o 13 5 1 327.47 325.04 28.77 o -14 6 1 39.61 31.06 10.70 o -12 6 1 282.30 283.75 9.96 o -10 6 1 439.95 400.24 11.44 o -8 6 1 589.35 595.22 14.12 o -6 6 1 314.12 291.03 13.44 o -4 6 1 785.59 759.33 11.49 o -2 6 1 2619.87 2778.68 29.81 o 0 6 1 465.98 452.82 8.84 o 2 6 1 3000.45 3116.83 38.34 o 4 6 1 589.29 679.54 21.84 o 6 6 1 144.88 133.92 8.79 o 8 6 1 1078.64 1007.28 18.75 o 10 6 1 50.29 55.56 5.64 o 12 6 1 169.56 206.21 10.26 o 14 6 1 13.59 3.99 5.58 o -15 7 1 60.37 60.26 22.80 o -13 7 1 9.18 6.19 7.75 o -11 7 1 1686.14 1650.34 29.13 o -9 7 1 519.24 527.17 13.80 o -7 7 1 10.78 3.40 2.78 o -5 7 1 7196.88 7099.91 85.02 o -3 7 1 1.43 -0.18 2.01 o -1 7 1 2297.88 2421.44 27.24 o 1 7 1 487.60 521.53 10.86 o 3 7 1 1188.86 1256.41 20.43 o 5 7 1 1379.25 1259.53 19.52 o 7 7 1 817.22 811.92 18.75 o 9 7 1 127.02 110.98 6.59 o 11 7 1 7.85 9.21 4.67 o 13 7 1 277.74 278.19 14.29 o -14 8 1 186.05 228.51 25.79 o -12 8 1 803.69 786.34 18.16 o -10 8 1 1499.63 1525.90 27.90 o -8 8 1 1499.21 1495.54 29.99 o -6 8 1 1109.76 900.57 17.03 o -4 8 1 2945.31 2862.44 32.54 o -2 8 1 25.65 20.63 4.61 o 0 8 1 3925.15 3875.21 46.84 o 2 8 1 94.61 110.65 5.88 o 4 8 1 407.12 353.77 11.31 o 6 8 1 1271.71 1288.95 21.76 o 8 8 1 889.07 847.23 18.06 o 10 8 1 48.32 36.91 5.49 o 12 8 1 111.88 123.85 9.53 o -13 9 1 286.62 331.56 26.45 o -11 9 1 0.26 -5.77 3.85 o -9 9 1 696.54 623.05 17.84 o -7 9 1 1438.20 1532.88 27.16 o -5 9 1 4309.65 4529.19 56.31 o -3 9 1 1223.18 1225.31 19.56 o -1 9 1 20.26 28.68 5.57 o 1 9 1 66.05 40.28 4.50 o 3 9 1 1228.72 1262.15 20.73 o 5 9 1 1481.60 1342.73 22.43 o 7 9 1 78.95 82.44 8.34 o 9 9 1 377.24 382.21 11.50 o 11 9 1 210.20 213.06 10.17 o 13 9 1 11.25 15.19 6.40 o -14 10 1 152.53 198.16 27.15 o -12 10 1 5.61 4.55 5.12 o -10 10 1 319.57 317.96 11.55 o -8 10 1 25.91 26.12 5.30 o -6 10 1 204.57 209.39 9.10 o -4 10 1 1618.48 1538.71 28.94 o -2 10 1 650.48 663.09 19.16 o 0 10 1 140.22 165.86 7.16 o 2 10 1 238.34 280.60 8.27 o 4 10 1 746.70 730.55 15.06 o 6 10 1 0.26 3.13 3.98 o 8 10 1 105.16 100.55 8.51 o 10 10 1 0.81 -1.70 4.68 o 12 10 1 220.87 208.90 13.37 o -13 11 1 16.98 10.76 5.95 o -11 11 1 13.85 7.33 4.88 o -9 11 1 1519.38 1508.50 32.44 o -7 11 1 2203.55 2151.86 32.25 o -5 11 1 55.98 50.81 9.42 o -3 11 1 3.70 9.95 6.33 o -1 11 1 4.55 7.16 4.84 o 1 11 1 3869.09 3830.47 90.14 o 3 11 1 330.24 324.18 15.81 o 5 11 1 206.12 211.08 8.98 o 7 11 1 328.86 305.08 22.57 o 9 11 1 0.10 -2.56 4.35 o 11 11 1 38.45 29.05 6.22 o -12 12 1 26.45 16.21 6.24 o -10 12 1 18.52 23.83 5.64 o -8 12 1 1911.38 1901.10 33.15 o -6 12 1 361.69 354.53 11.74 o -4 12 1 23.14 28.53 4.50 o -2 12 1 445.86 447.26 19.96 o 0 12 1 24.40 18.63 6.13 o 2 12 1 0.87 0.20 3.39 o 4 12 1 0.31 4.98 4.34 o 6 12 1 585.91 508.24 22.49 o 8 12 1 20.23 6.72 4.60 o 10 12 1 520.89 520.48 18.39 o -11 13 1 104.27 103.44 8.62 o -9 13 1 159.94 214.08 10.61 o -7 13 1 2666.06 2597.81 43.40 o -5 13 1 892.07 897.15 18.68 o -3 13 1 454.59 496.76 23.17 o -1 13 1 672.51 641.50 26.67 o 1 13 1 453.88 440.81 16.30 o 3 13 1 51.66 50.83 5.33 o 5 13 1 55.44 49.85 5.98 o 7 13 1 0.50 -1.96 4.67 o 9 13 1 135.73 139.87 9.34 o -10 14 1 48.95 36.03 7.21 o -8 14 1 355.95 361.72 22.04 o -6 14 1 57.56 75.30 6.75 o -4 14 1 395.94 409.47 42.08 o -2 14 1 512.05 510.35 24.10 o 0 14 1 67.98 68.69 9.74 o 2 14 1 173.02 186.94 18.07 o 4 14 1 310.48 294.66 21.94 o 6 14 1 2.66 -6.00 4.46 o 8 14 1 75.43 89.33 9.57 o -9 15 1 0.89 -3.72 5.87 o -7 15 1 303.09 303.48 11.85 o -5 15 1 224.12 228.03 24.16 o -3 15 1 333.52 313.69 67.05 o -1 15 1 67.93 55.70 11.94 o 1 15 1 50.65 53.10 11.59 o 3 15 1 77.34 91.96 7.98 o 5 15 1 260.57 253.69 11.57 o 7 15 1 52.78 55.20 7.26 o -8 16 1 897.90 848.73 22.72 o -6 16 1 240.59 248.53 21.13 o -4 16 1 139.42 155.56 14.96 o -2 16 1 45.60 49.55 17.10 o 0 16 1 14.25 9.47 10.12 o 2 16 1 0.07 -2.62 10.12 o 4 16 1 170.14 161.29 9.52 o 6 16 1 15.62 21.71 6.58 o -5 17 1 111.24 117.97 13.24 o -3 17 1 159.20 196.24 40.18 o -1 17 1 39.31 46.65 12.05 o 1 17 1 63.67 84.11 12.49 o 3 17 1 10.55 11.78 12.26 o 5 17 1 24.81 11.37 6.27 o -2 18 1 5.03 9.50 12.76 o 0 18 1 0.23 6.68 13.21 o 2 18 1 16.18 15.46 13.53 o -16 0 2 305.85 262.23 34.20 o -14 0 2 15.92 7.06 15.74 o -12 0 2 309.32 361.38 11.44 o -10 0 2 6331.49 7096.86 93.53 o -8 0 2 17595.93 17665.51 216.03 o -6 0 2 6852.56 6456.14 97.51 o -4 0 2 6341.21 5767.44 79.07 o -2 0 2 3471.98 3900.32 52.33 o 0 0 2 4689.06 5107.13 73.02 o 2 0 2 28376.17 28637.78 341.33 o 4 0 2 4473.50 4989.60 68.40 o 6 0 2 1001.39 954.10 27.39 o 8 0 2 1620.62 1750.84 35.73 o 10 0 2 3113.05 3040.87 83.07 o 12 0 2 728.55 648.78 22.26 o 14 0 2 179.54 197.08 14.12 o -17 1 2 57.73 53.72 14.57 o -15 1 2 1168.30 1185.34 45.83 o -13 1 2 93.20 73.73 11.15 o -11 1 2 1173.56 1173.94 26.53 o -9 1 2 3706.14 3633.45 38.02 o -7 1 2 9300.95 8784.54 74.18 o -5 1 2 250.43 189.58 4.02 o -3 1 2 393.96 292.66 7.87 o -1 1 2 678.10 792.84 15.20 o 1 1 2 1331.95 1357.73 15.50 o 3 1 2 19020.37 20498.65 175.52 o 5 1 2 4254.54 4531.77 46.26 o 7 1 2 73.55 101.47 4.70 o 9 1 2 1019.58 1053.93 17.81 o 11 1 2 194.80 195.87 20.63 o 13 1 2 6.14 5.70 3.84 o -16 2 2 1107.46 1274.94 46.94 o -14 2 2 640.99 581.96 32.57 o -12 2 2 1444.55 1448.97 25.47 o -10 2 2 318.89 273.71 11.15 o -8 2 2 429.41 364.70 18.67 o -6 2 2 32.18 19.12 3.43 o -4 2 2 1741.74 1731.30 16.87 o -2 2 2 766.17 844.17 9.98 o 0 2 2 2741.01 2619.56 23.63 o 2 2 2 2657.78 2789.83 25.38 o 4 2 2 2288.70 2294.71 23.08 o 6 2 2 4.67 -0.42 1.95 o 8 2 2 1103.89 1150.97 16.94 o 10 2 2 702.35 629.15 109.13 o 12 2 2 371.95 351.55 32.03 o 14 2 2 21.34 20.63 7.06 o -17 3 2 58.70 52.37 15.61 o -15 3 2 1036.82 1018.39 44.45 o -13 3 2 2069.35 2110.76 49.69 o -11 3 2 872.32 857.15 16.95 o -9 3 2 1432.11 1420.70 19.65 o -7 3 2 194.49 197.64 6.51 o -5 3 2 1196.28 1137.08 12.85 o -3 3 2 1654.33 1554.05 53.22 o -1 3 2 253.68 283.75 5.32 o 1 3 2 864.74 987.98 12.50 o 3 3 2 171.54 169.64 4.51 o 5 3 2 14.94 22.66 2.57 o 7 3 2 14.16 25.86 2.97 o 9 3 2 12.07 11.05 3.73 o 11 3 2 0.12 3.37 4.08 o 13 3 2 0.12 -2.76 4.68 o -16 4 2 239.49 235.42 21.30 o -14 4 2 193.39 186.76 18.19 o -12 4 2 12.25 6.00 3.88 o -10 4 2 1396.07 1381.64 33.25 o -8 4 2 88.08 42.98 3.34 o -6 4 2 718.81 767.13 11.14 o -4 4 2 471.67 477.52 7.72 o -2 4 2 52.20 116.86 3.50 o 0 4 2 3248.03 3206.44 28.80 o 2 4 2 4958.77 4259.38 68.56 o 4 4 2 244.16 237.33 6.47 o 6 4 2 457.33 487.42 23.71 o 8 4 2 101.63 83.05 5.84 o 10 4 2 3077.70 3014.86 43.45 o 12 4 2 126.35 95.07 17.37 o 14 4 2 537.17 549.61 20.36 o -15 5 2 29.57 30.85 11.83 o -13 5 2 762.06 807.57 29.47 o -11 5 2 126.48 105.35 11.51 o -9 5 2 3296.98 3268.66 43.24 o -7 5 2 7048.25 6863.85 61.06 o -5 5 2 498.81 677.07 10.44 o -3 5 2 2049.97 2138.71 27.92 o -1 5 2 450.60 471.02 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