#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224718.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_2224718_Fobs loop_ _publ_author_name 'Song, Wen-Dong' 'Yan, Jian-Bin' 'Li, Shi-Jie' 'Miao, Dong-Liang' 'Li, Xiao-Fei' _publ_section_title ; Poly[diaquabis(\m-4-carboxy-2-propyl-1H-imidazole-5-carboxylato-\k^3^N^3^,O^4^:O^5^)calcium(II)] ; _journal_coeditor_code NG2702 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m53 _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 97.864 _cell_angle_gamma 90.000 _cell_length_a 12.7030 _cell_length_b 13.0060 _cell_length_c 11.6970 _exptl_crystal_F_000 984.00 _reflns_d_resolution_high 0.8346 _[local]_cod_data_source_file ng2702Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 278.77 _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 5904.88 5257.49 253.34 o 4 0 0 4471.14 5221.77 176.36 o 6 0 0 577.97 646.38 26.98 o 8 0 0 3042.36 3102.82 238.88 o 10 0 0 1186.58 1168.73 74.91 o 12 0 0 636.65 573.10 48.58 o 14 0 0 2379.21 2329.30 141.25 o 1 1 0 12187.83 14011.91 327.62 o 3 1 0 4908.36 4548.07 124.47 o 5 1 0 810.03 792.40 25.71 o 7 1 0 1616.48 1546.80 41.19 o 9 1 0 277.50 245.95 32.03 o 11 1 0 71.56 54.30 11.14 o 13 1 0 616.67 657.23 50.93 o 15 1 0 189.38 176.12 24.37 o 0 2 0 4088.94 4303.25 221.32 o 2 2 0 11311.17 11725.26 245.17 o 4 2 0 2094.12 2061.24 45.93 o 6 2 0 1451.82 1653.13 38.59 o 8 2 0 209.59 221.55 9.48 o 10 2 0 283.20 302.57 24.16 o 12 2 0 1376.43 1296.99 94.31 o 14 2 0 151.18 142.94 20.80 o 1 3 0 496.97 449.11 15.33 o 3 3 0 2011.27 2022.44 45.24 o 5 3 0 1081.65 970.92 24.46 o 7 3 0 1529.64 1613.06 38.84 o 9 3 0 1157.07 1135.26 40.44 o 11 3 0 935.50 876.85 44.84 o 13 3 0 363.53 377.23 30.55 o 0 4 0 34465.29 28430.66 1297.98 o 2 4 0 421.67 342.69 15.05 o 4 4 0 5194.96 5272.52 113.54 o 6 4 0 406.24 522.05 15.74 o 8 4 0 54.24 46.90 5.13 o 10 4 0 0.76 16.63 7.76 o 12 4 0 97.11 98.98 16.59 o 14 4 0 56.47 43.56 14.08 o 1 5 0 609.69 580.76 36.62 o 3 5 0 13643.18 13818.48 290.93 o 5 5 0 53.99 25.56 3.64 o 7 5 0 2316.42 2554.88 59.49 o 9 5 0 1042.29 1075.41 39.80 o 11 5 0 226.65 207.41 32.26 o 13 5 0 440.17 480.39 35.45 o 0 6 0 14650.22 15725.38 732.92 o 2 6 0 7381.47 7896.22 187.94 o 4 6 0 337.56 304.90 11.21 o 6 6 0 25.46 13.10 3.45 o 8 6 0 6.12 3.50 3.42 o 10 6 0 3054.96 3292.53 127.85 o 12 6 0 434.18 469.14 44.25 o 1 7 0 15955.34 16265.77 494.58 o 3 7 0 718.80 850.66 45.65 o 5 7 0 759.28 750.86 30.69 o 7 7 0 6.91 2.03 3.24 o 9 7 0 2442.85 2296.24 74.50 o 11 7 0 623.94 690.71 48.55 o 13 7 0 1456.52 1637.44 77.12 o 0 8 0 293.21 367.50 29.79 o 2 8 0 2569.59 2508.26 69.29 o 4 8 0 324.86 313.19 12.46 o 6 8 0 2870.38 2887.73 67.89 o 8 8 0 1278.23 1243.29 34.50 o 10 8 0 209.19 268.74 74.43 o 12 8 0 644.44 629.88 40.14 o 1 9 0 46.74 32.58 10.55 o 3 9 0 8.14 9.77 4.19 o 5 9 0 1332.07 1290.44 34.86 o 7 9 0 1220.77 1361.41 37.28 o 9 9 0 0.86 -3.64 8.00 o 11 9 0 856.40 861.01 47.82 o 0 10 0 6.11 3.10 7.80 o 2 10 0 0.09 4.64 4.81 o 4 10 0 1235.10 1260.81 38.90 o 6 10 0 238.78 285.28 14.02 o 8 10 0 639.01 670.87 29.04 o 10 10 0 123.74 85.18 22.66 o 1 11 0 22.30 14.12 7.82 o 3 11 0 2067.65 2037.57 66.91 o 5 11 0 138.01 157.42 14.25 o 7 11 0 234.43 242.74 15.77 o 9 11 0 108.87 103.99 24.31 o 0 12 0 431.02 386.01 39.09 o 2 12 0 4414.10 4468.79 211.51 o 4 12 0 94.62 102.23 15.52 o 6 12 0 244.11 229.01 18.06 o 8 12 0 536.53 663.91 31.48 o 1 13 0 1408.76 1432.90 65.20 o 3 13 0 26.90 33.98 10.92 o 5 13 0 71.52 63.73 14.22 o 7 13 0 1022.17 1094.03 44.54 o 0 14 0 1971.23 2123.92 128.12 o 2 14 0 336.78 410.39 31.70 o 4 14 0 84.51 92.78 16.89 o 6 14 0 45.64 40.86 13.03 o 1 15 0 24.23 18.12 11.63 o 3 15 0 496.40 586.73 39.19 o -15 1 1 59.51 62.65 16.20 o -13 1 1 874.81 923.85 49.31 o -11 1 1 2365.92 2214.22 168.33 o -9 1 1 1283.86 1308.81 33.44 o -7 1 1 4534.39 4727.52 115.76 o -5 1 1 4559.41 4597.67 111.59 o -3 1 1 1847.67 1541.22 39.48 o -1 1 1 0.72 3.29 1.44 o 1 1 1 9111.65 9001.45 188.83 o 3 1 1 4911.76 4794.91 132.70 o 5 1 1 3449.25 3564.71 86.45 o 7 1 1 193.32 228.08 9.06 o 9 1 1 413.95 389.42 24.02 o 11 1 1 122.09 91.52 14.37 o 13 1 1 478.73 448.65 31.57 o -14 2 1 327.29 258.54 26.93 o -12 2 1 128.26 123.77 21.38 o -10 2 1 315.96 290.40 22.25 o -8 2 1 236.19 226.27 12.70 o -6 2 1 31350.38 31610.15 659.07 o -4 2 1 5052.40 5045.90 108.03 o -2 2 1 5448.81 5675.33 119.96 o 0 2 1 39.89 46.82 5.13 o 2 2 1 29544.22 27137.57 827.39 o 4 2 1 2052.18 1972.27 44.10 o 6 2 1 374.35 292.51 9.67 o 8 2 1 465.58 506.20 22.05 o 10 2 1 1301.44 1304.38 46.40 o 12 2 1 16.39 18.69 9.42 o 14 2 1 3051.79 3039.43 259.31 o -13 3 1 1934.71 2030.61 131.13 o -11 3 1 256.13 245.34 22.13 o -9 3 1 125.69 160.57 10.06 o -7 3 1 14.80 17.43 3.35 o -5 3 1 21571.29 21998.32 573.13 o -3 3 1 39299.46 41265.90 1381.90 o -1 3 1 690.95 738.93 30.15 o 1 3 1 290.52 265.16 8.69 o 3 3 1 117.32 121.29 6.32 o 5 3 1 703.72 831.71 30.61 o 7 3 1 2313.74 2327.69 53.52 o 9 3 1 453.71 476.82 22.25 o 11 3 1 800.64 714.68 38.91 o 13 3 1 994.06 915.47 49.46 o -14 4 1 179.67 160.96 22.09 o -12 4 1 531.60 536.76 34.13 o -10 4 1 331.52 306.90 23.53 o -8 4 1 1196.95 1193.95 31.24 o -6 4 1 7588.28 8038.92 192.96 o -4 4 1 1712.87 1597.67 38.31 o -2 4 1 1867.20 1603.00 36.80 o 0 4 1 21043.52 20910.96 556.73 o 2 4 1 4.24 13.82 2.36 o 4 4 1 1125.43 1205.27 29.27 o 6 4 1 2076.31 2083.73 48.60 o 8 4 1 1868.29 2029.91 64.95 o 10 4 1 44.33 48.84 9.28 o 12 4 1 1894.28 2005.48 86.37 o 14 4 1 697.86 747.51 66.73 o -13 5 1 191.60 186.72 24.13 o -11 5 1 484.35 504.48 31.88 o -9 5 1 1.19 3.12 7.69 o -7 5 1 6203.37 6443.28 140.14 o -5 5 1 6839.09 7279.37 156.40 o -3 5 1 3573.35 4161.56 101.09 o -1 5 1 126.03 261.67 9.89 o 1 5 1 4732.69 5000.53 137.46 o 3 5 1 2314.34 2363.69 53.71 o 5 5 1 2458.21 2444.29 62.05 o 7 5 1 5503.50 5662.13 156.50 o 9 5 1 46.88 58.44 8.81 o 11 5 1 478.47 461.76 30.53 o 13 5 1 581.21 562.59 92.32 o -14 6 1 270.96 345.69 31.83 o -12 6 1 8.96 9.67 9.04 o -10 6 1 13.68 27.78 13.09 o -8 6 1 864.10 857.10 25.08 o -6 6 1 16.64 11.08 3.52 o -4 6 1 0.88 4.52 2.41 o -2 6 1 3305.87 3426.55 92.38 o 0 6 1 1171.68 1390.74 74.95 o 2 6 1 2920.70 2892.83 136.23 o 4 6 1 15.71 16.73 3.22 o 6 6 1 2377.69 2667.61 62.00 o 8 6 1 421.53 434.76 21.38 o 10 6 1 179.56 214.17 19.78 o 12 6 1 399.73 471.09 34.21 o -13 7 1 1.18 5.02 10.34 o -11 7 1 1751.26 1742.20 77.34 o -9 7 1 2954.18 3012.13 80.57 o -7 7 1 2.49 2.21 3.11 o -5 7 1 46.59 62.69 5.98 o -3 7 1 2611.70 2749.26 95.10 o -1 7 1 120.69 114.32 8.72 o 1 7 1 15.13 14.97 4.03 o 3 7 1 316.62 365.83 12.79 o 5 7 1 24.13 48.82 6.18 o 7 7 1 461.04 418.12 15.34 o 9 7 1 229.23 231.92 16.96 o 11 7 1 67.04 64.71 13.90 o 13 7 1 0.02 0.56 10.12 o -12 8 1 650.95 727.40 43.38 o -10 8 1 38.67 67.77 20.70 o -8 8 1 4726.11 4543.23 103.45 o -6 8 1 727.65 706.78 21.87 o -4 8 1 14.77 8.05 3.62 o -2 8 1 291.61 310.84 15.23 o 0 8 1 4292.00 4532.21 183.53 o 2 8 1 245.43 325.46 16.39 o 4 8 1 1345.41 1337.81 34.82 o 6 8 1 144.31 177.57 10.21 o 8 8 1 3.69 -0.68 4.52 o 10 8 1 72.54 55.96 13.15 o 12 8 1 1.58 5.49 10.55 o -11 9 1 457.97 478.22 67.80 o -9 9 1 16.05 16.15 5.99 o -7 9 1 4535.70 4432.44 105.17 o -5 9 1 1252.01 1294.28 38.81 o -3 9 1 1471.33 1426.27 47.90 o -1 9 1 63.43 48.46 8.20 o 1 9 1 145.78 148.15 11.76 o 3 9 1 2062.14 2181.79 59.49 o 5 9 1 1021.05 998.97 34.88 o 7 9 1 2420.91 2541.42 62.19 o 9 9 1 112.12 67.34 20.09 o 11 9 1 177.86 221.96 35.54 o -10 10 1 656.31 665.58 104.50 o -8 10 1 77.76 71.59 9.38 o -6 10 1 196.95 197.27 20.89 o -4 10 1 2138.42 2359.29 109.77 o -2 10 1 2010.59 1908.49 127.05 o 0 10 1 221.42 203.89 26.78 o 2 10 1 3212.45 3365.16 88.04 o 4 10 1 2239.28 2156.29 60.10 o 6 10 1 138.22 142.90 20.19 o 8 10 1 732.80 693.13 75.56 o 10 10 1 542.79 525.14 50.97 o -9 11 1 13.18 11.22 12.34 o -7 11 1 321.55 324.45 20.44 o -5 11 1 2158.29 2141.99 86.26 o -3 11 1 22.99 13.64 17.26 o -1 11 1 661.43 767.00 39.04 o 1 11 1 35.47 35.94 9.57 o 3 11 1 3717.37 3736.44 97.74 o 5 11 1 1438.41 1358.61 42.71 o 7 11 1 601.70 630.84 25.61 o 9 11 1 400.33 502.38 49.22 o -8 12 1 762.32 804.68 43.95 o -6 12 1 1777.96 1636.69 71.28 o -4 12 1 16.99 29.03 10.19 o -2 12 1 1484.71 1496.06 93.42 o 0 12 1 555.37 683.20 37.67 o 2 12 1 2094.74 1850.18 77.32 o 4 12 1 194.51 213.86 14.97 o 6 12 1 1963.68 2072.37 61.05 o 8 12 1 83.13 98.17 13.71 o -7 13 1 110.54 94.70 17.00 o -5 13 1 58.25 88.19 20.01 o -3 13 1 77.78 92.16 38.34 o -1 13 1 77.75 82.16 14.75 o 1 13 1 434.16 480.75 95.21 o 3 13 1 146.59 143.31 19.07 o 5 13 1 375.34 414.23 27.32 o 7 13 1 0.09 -3.46 7.89 o -6 14 1 15.77 -0.82 9.18 o -4 14 1 0.04 -8.50 17.26 o -2 14 1 13.83 19.50 10.47 o 0 14 1 78.10 39.21 15.34 o 2 14 1 0.16 -6.68 10.37 o 4 14 1 549.12 207.83 32.09 o 6 14 1 21.21 12.64 8.59 o -3 15 1 47.94 30.38 13.09 o -1 15 1 244.13 207.56 24.86 o 1 15 1 120.68 142.34 21.44 o 3 15 1 944.19 1019.80 65.16 o -14 0 2 818.61 791.85 66.73 o -12 0 2 814.14 744.05 58.61 o -10 0 2 138.53 142.57 14.30 o -8 0 2 4068.77 4204.76 148.73 o -6 0 2 635.15 542.94 52.81 o -4 0 2 28776.06 29899.14 1697.77 o -2 0 2 2996.01 3250.55 143.82 o 0 0 2 9974.12 10544.08 488.22 o 2 0 2 28502.63 29460.48 1402.11 o 4 0 2 302.07 469.55 31.57 o 6 0 2 2996.65 3048.07 157.99 o 8 0 2 19035.41 18042.18 871.33 o 10 0 2 265.92 227.80 27.91 o 12 0 2 8.66 5.40 11.33 o 14 0 2 1590.75 1568.64 104.75 o -15 1 2 48.40 62.43 16.65 o -13 1 2 391.35 392.83 31.31 o -11 1 2 2927.26 2872.21 287.88 o -9 1 2 2141.67 2288.92 61.21 o -7 1 2 3.12 3.22 2.20 o -5 1 2 5442.54 5534.99 144.12 o -3 1 2 10248.38 10361.96 308.68 o -1 1 2 584.97 642.17 15.47 o 1 1 2 18564.77 18333.95 493.05 o 3 1 2 18073.74 19205.19 522.96 o 5 1 2 777.03 671.61 32.67 o 7 1 2 6508.17 6455.74 227.09 o 9 1 2 2343.11 2278.06 89.78 o 11 1 2 561.67 562.93 32.90 o 13 1 2 270.73 313.90 27.30 o -14 2 2 641.42 617.40 40.33 o -12 2 2 2132.23 2112.22 94.40 o -10 2 2 1688.37 1651.31 70.41 o -8 2 2 9.62 24.40 4.50 o -6 2 2 3246.06 3386.05 74.70 o -4 2 2 733.30 670.85 17.12 o -2 2 2 37.25 27.23 2.39 o 0 2 2 1500.59 1479.17 68.40 o 2 2 2 35611.78 36752.82 1092.05 o 4 2 2 57.87 28.49 2.74 o 6 2 2 507.66 644.36 19.88 o 8 2 2 440.11 456.36 21.08 o 10 2 2 774.41 744.73 58.32 o 12 2 2 1040.51 985.86 49.90 o 14 2 2 56.76 48.97 14.32 o -13 3 2 106.42 66.08 14.59 o -11 3 2 467.53 458.67 29.66 o -9 3 2 789.17 845.22 27.76 o -7 3 2 35.17 42.51 4.49 o -5 3 2 487.24 455.56 18.42 o -3 3 2 665.86 689.99 20.29 o -1 3 2 633.05 607.98 20.30 o 1 3 2 425.18 327.82 10.47 o 3 3 2 10179.53 9900.84 208.50 o 5 3 2 2503.91 2482.06 74.97 o 7 3 2 242.45 253.81 14.63 o 9 3 2 138.83 95.10 12.30 o 11 3 2 5.32 4.78 6.04 o 13 3 2 3.22 5.26 9.44 o -14 4 2 544.09 544.14 87.01 o -12 4 2 1073.44 1183.92 71.99 o -10 4 2 28.14 36.66 7.77 o -8 4 2 1704.34 1717.20 50.69 o -6 4 2 52.08 44.56 6.43 o -4 4 2 522.76 527.74 18.43 o -2 4 2 3879.84 3961.30 144.12 o 0 4 2 5222.35 5139.84 140.90 o 2 4 2 757.87 714.06 18.54 o 4 4 2 1908.54 2108.50 48.30 o 6 4 2 1917.78 1930.69 58.83 o 8 4 2 742.77 728.40 37.73 o 10 4 2 510.79 501.59 24.68 o 12 4 2 618.59 535.68 45.23 o 14 4 2 1.26 -3.39 9.22 o -13 5 2 210.14 250.27 33.33 o -11 5 2 1823.85 1773.07 77.13 o -9 5 2 545.10 549.03 21.19 o -7 5 2 2758.61 2915.05 67.29 o -5 5 2 37.41 20.67 3.42 o -3 5 2 5365.23 5789.64 140.58 o -1 5 2 54.91 83.58 6.16 o 1 5 2 3113.94 2982.56 103.99 o 3 5 2 1219.20 1247.84 30.59 o 5 5 2 286.35 259.74 9.99 o 7 5 2 451.19 549.86 19.81 o 9 5 2 83.97 73.93 9.94 o 11 5 2 4060.92 4195.15 128.82 o 13 5 2 54.03 88.47 17.42 o -14 6 2 273.56 292.29 29.72 o -12 6 2 1264.25 1280.72 62.26 o -10 6 2 185.11 173.91 25.56 o -8 6 2 672.69 682.12 41.84 o -6 6 2 4335.77 4273.21 95.51 o -4 6 2 2469.03 2405.48 55.87 o -2 6 2 1246.01 1246.06 39.92 o 0 6 2 872.31 674.44 32.86 o 2 6 2 4148.90 4238.32 103.33 o 4 6 2 445.84 491.51 15.35 o 6 6 2 887.34 822.55 23.41 o 8 6 2 2659.66 2636.37 83.38 o 10 6 2 2048.90 2020.06 93.04 o 12 6 2 61.80 94.47 39.06 o -13 7 2 2256.31 2180.99 96.03 o -11 7 2 246.83 247.24 57.38 o -9 7 2 417.08 380.34 23.02 o -7 7 2 1367.67 1453.41 41.75 o -5 7 2 9677.26 10324.33 221.05 o -3 7 2 5215.79 4725.76 173.85 o -1 7 2 6896.96 6867.67 164.93 o 1 7 2 163.38 177.11 34.87 o 3 7 2 77.88 94.10 6.53 o 5 7 2 79.09 78.52 6.52 o 7 7 2 4033.58 4001.44 102.46 o 9 7 2 6693.00 7287.23 211.12 o 11 7 2 82.58 90.56 16.21 o 13 7 2 3.21 5.19 11.45 o -12 8 2 10.03 -1.60 9.13 o -10 8 2 2213.50 2333.42 77.44 o -8 8 2 1.23 3.80 4.57 o -6 8 2 895.16 893.23 26.08 o -4 8 2 175.10 151.73 11.40 o -2 8 2 245.49 249.98 19.43 o 0 8 2 8356.46 7919.24 452.85 o 2 8 2 2039.27 1822.25 59.10 o 4 8 2 245.55 229.36 12.86 o 6 8 2 1331.08 1468.16 38.50 o 8 8 2 83.68 79.35 14.24 o 10 8 2 1.82 1.72 8.25 o 12 8 2 829.44 916.43 73.95 o -11 9 2 2627.14 2745.62 112.72 o -9 9 2 14.05 -1.55 5.04 o -7 9 2 94.81 96.61 8.58 o -5 9 2 10.43 11.70 5.31 o -3 9 2 164.83 128.26 14.50 o -1 9 2 1726.04 1549.82 88.47 o 1 9 2 312.90 266.27 15.84 o 3 9 2 6891.21 7206.31 176.18 o 5 9 2 508.13 501.55 20.17 o 7 9 2 547.09 438.23 31.99 o 9 9 2 52.97 38.27 12.19 o 11 9 2 102.31 52.74 21.59 o -10 10 2 68.59 52.10 21.45 o -8 10 2 704.01 730.01 32.88 o -6 10 2 352.69 288.44 26.09 o -4 10 2 1120.60 1082.95 49.85 o -2 10 2 21.61 26.40 8.22 o 0 10 2 58.09 44.28 7.83 o 2 10 2 433.68 499.70 20.52 o 4 10 2 143.95 144.96 11.57 o 6 10 2 56.51 61.28 8.54 o 8 10 2 329.27 296.97 27.99 o 10 10 2 158.31 146.69 21.31 o 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