#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2204694.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_2204694_Fobs loop_ _publ_author_name 'Gao, Shan' 'Zhang, Xian-Fa' 'Huo, Li-Hua' 'Zhao, Hui' _publ_section_title ; Tetraaquabis(4-carboxy-1H-imidazole-5-carboxylato-\k^2^N,O)calcium(II) monohydrate ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1790 _journal_page_last m1792 _journal_volume 60 _journal_year 2004 _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 103.642 _cell_angle_gamma 90.000 _cell_length_a 8.2685 _cell_length_b 11.9486 _cell_length_c 17.5251 _exptl_crystal_F_000 912.00 _reflns_d_resolution_high 0.7704 _[local]_cod_data_source_file hb6121Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.22 _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 3599.20 4954.74 51.72 o 4 0 0 3659.53 3689.50 43.32 o 6 0 0 0.75 7.26 9.49 o 8 0 0 172.62 185.29 14.72 o 10 0 0 1205.55 1309.29 26.45 o 1 1 0 4447.11 4934.94 28.34 o 3 1 0 15240.98 17304.46 152.59 o 5 1 0 2405.24 2392.32 20.10 o 7 1 0 276.28 252.77 13.98 o 9 1 0 62.96 82.31 8.77 o 0 2 0 33775.00 38964.06 345.89 o 2 2 0 51427.68 54387.16 1537.58 o 4 2 0 2408.33 2460.52 19.90 o 6 2 0 8.75 14.70 5.08 o 8 2 0 1182.61 1216.72 22.50 o 10 2 0 6.89 12.04 10.29 o 1 3 0 81.98 114.68 3.98 o 3 3 0 98.00 70.97 3.85 o 5 3 0 37.50 57.05 5.91 o 7 3 0 367.48 342.93 18.28 o 9 3 0 198.14 220.40 15.06 o 0 4 0 15835.35 16986.00 156.91 o 2 4 0 6433.01 6725.39 46.19 o 4 4 0 8761.02 8855.41 70.45 o 6 4 0 3350.92 3537.48 31.38 o 8 4 0 32.48 40.10 7.86 o 10 4 0 14.31 17.34 8.25 o 1 5 0 19.25 1.91 1.72 o 3 5 0 7886.94 8275.50 106.62 o 5 5 0 290.98 241.08 8.23 o 7 5 0 767.15 762.58 13.60 o 9 5 0 54.66 82.51 25.81 o 0 6 0 701.81 835.15 9.42 o 2 6 0 0.66 6.59 1.99 o 4 6 0 4338.89 4471.89 55.72 o 6 6 0 6385.67 6312.26 66.55 o 8 6 0 2.99 12.64 8.34 o 1 7 0 1774.30 1621.95 10.22 o 3 7 0 272.36 268.95 9.02 o 5 7 0 3684.93 3629.41 35.46 o 7 7 0 19.09 17.63 6.28 o 9 7 0 28.78 43.00 9.92 o 0 8 0 9.57 22.67 7.08 o 2 8 0 1471.95 1483.66 11.27 o 4 8 0 1.76 2.24 3.22 o 6 8 0 293.18 298.25 8.47 o 8 8 0 788.60 664.21 25.66 o 1 9 0 981.81 972.05 8.99 o 3 9 0 451.97 456.02 5.74 o 5 9 0 58.81 76.34 5.16 o 7 9 0 327.89 299.45 10.42 o 0 10 0 922.94 1034.95 12.85 o 2 10 0 0.25 6.56 3.26 o 4 10 0 363.20 333.86 10.00 o 6 10 0 82.76 76.51 10.98 o 1 11 0 934.39 909.50 8.82 o 3 11 0 54.75 50.87 4.95 o 5 11 0 88.66 99.62 15.64 o 7 11 0 228.76 203.75 18.41 o 0 12 0 1.86 5.22 3.60 o 2 12 0 118.45 116.42 4.90 o 4 12 0 4.13 5.17 3.09 o 6 12 0 206.01 211.01 52.05 o 1 13 0 88.31 90.01 6.67 o 3 13 0 473.83 520.97 18.94 o 5 13 0 19.28 8.88 11.35 o 0 14 0 5.76 -6.45 12.77 o 2 14 0 302.84 275.79 8.29 o 4 14 0 26.46 33.02 7.75 o 1 15 0 17.27 -2.72 10.13 o -9 1 1 180.60 200.95 12.20 o -7 1 1 88.56 88.00 7.04 o -5 1 1 686.38 663.07 17.02 o -3 1 1 717.86 368.04 7.95 o -1 1 1 1165.17 1103.27 7.83 o 1 1 1 12573.62 14005.79 92.67 o 3 1 1 385.01 273.35 8.95 o 5 1 1 21.06 28.82 4.52 o 7 1 1 21.33 14.79 5.22 o 9 1 1 86.59 86.45 8.99 o -10 2 1 405.59 400.99 24.46 o -8 2 1 471.05 521.04 16.12 o -6 2 1 1566.35 1376.32 16.17 o -4 2 1 755.57 676.17 14.37 o -2 2 1 31975.14 34006.96 283.45 o 0 2 1 1048.79 783.26 5.56 o 2 2 1 63111.38 73284.45 633.02 o 4 2 1 4333.03 4748.95 34.39 o 6 2 1 528.64 463.20 9.66 o 8 2 1 255.63 248.73 8.66 o 10 2 1 169.72 198.53 12.20 o -9 3 1 39.18 44.98 10.86 o -7 3 1 1639.10 1560.94 18.86 o -5 3 1 124.32 165.62 6.95 o -3 3 1 3435.53 3520.78 48.77 o -1 3 1 13204.19 13686.41 85.97 o 1 3 1 1158.18 1541.51 10.16 o 3 3 1 3686.05 3972.12 38.68 o 5 3 1 864.77 803.87 10.31 o 7 3 1 697.68 664.34 14.45 o 9 3 1 123.45 176.61 13.15 o -10 4 1 0.65 -3.56 9.54 o -8 4 1 453.01 427.75 11.87 o -6 4 1 2112.20 2115.97 21.40 o -4 4 1 10287.38 10986.75 127.70 o -2 4 1 497.85 443.91 5.58 o 0 4 1 9658.13 9084.17 50.72 o 2 4 1 24144.01 26461.94 209.00 o 4 4 1 7271.39 7555.10 85.15 o 6 4 1 448.39 476.34 11.10 o 8 4 1 43.18 22.88 7.81 o -9 5 1 157.63 196.98 12.00 o -7 5 1 52.59 51.63 7.39 o -5 5 1 1180.64 1205.41 17.09 o -3 5 1 190.08 277.33 5.95 o -1 5 1 652.96 798.53 6.60 o 1 5 1 1685.03 1530.71 10.34 o 3 5 1 501.77 578.05 8.98 o 5 5 1 2056.47 1933.11 21.86 o 7 5 1 947.00 906.02 25.56 o 9 5 1 2.82 -0.10 8.21 o -8 6 1 60.04 62.27 7.69 o -6 6 1 84.55 58.54 7.41 o -4 6 1 1414.57 1354.97 19.07 o -2 6 1 442.87 399.69 10.61 o 0 6 1 598.69 727.02 5.75 o 2 6 1 21.02 28.45 1.92 o 4 6 1 148.62 141.20 11.28 o 6 6 1 5005.46 4975.41 52.11 o 8 6 1 152.27 150.40 9.57 o -9 7 1 4.23 9.98 8.09 o -7 7 1 27.46 30.53 7.54 o -5 7 1 2.84 5.76 4.39 o -3 7 1 490.81 465.01 7.03 o -1 7 1 602.15 495.56 5.01 o 1 7 1 1138.23 1117.68 8.33 o 3 7 1 600.49 530.29 11.66 o 5 7 1 118.60 88.86 22.94 o 7 7 1 45.14 35.68 7.59 o 9 7 1 302.36 301.00 17.65 o -8 8 1 18.70 0.29 7.98 o -6 8 1 98.07 91.60 9.23 o -4 8 1 3334.22 3382.95 30.45 o -2 8 1 4304.75 4238.03 27.69 o 0 8 1 4290.94 3939.77 27.09 o 2 8 1 807.41 915.61 7.12 o 4 8 1 1483.05 1415.97 12.05 o 6 8 1 258.24 245.88 12.43 o 8 8 1 1462.43 1369.20 25.89 o -7 9 1 74.79 73.22 7.26 o -5 9 1 61.24 71.47 7.75 o -3 9 1 262.83 280.87 6.02 o -1 9 1 567.39 625.44 7.42 o 1 9 1 24.70 24.24 3.11 o 3 9 1 53.88 51.44 3.65 o 5 9 1 286.97 258.89 6.49 o 7 9 1 22.75 22.25 8.43 o -8 10 1 372.39 381.58 25.36 o -6 10 1 33.61 30.94 5.62 o -4 10 1 845.58 890.02 9.95 o -2 10 1 1212.71 1241.51 10.03 o 0 10 1 2909.16 2800.12 24.92 o 2 10 1 730.32 706.15 7.60 o 4 10 1 198.58 189.09 4.54 o 6 10 1 7.33 0.65 4.56 o -7 11 1 13.84 3.48 26.83 o -5 11 1 14.02 12.93 4.17 o -3 11 1 149.81 173.27 5.21 o -1 11 1 71.57 77.75 4.62 o 1 11 1 38.84 39.62 3.52 o 3 11 1 433.87 370.85 7.52 o 5 11 1 6.83 11.33 4.78 o 7 11 1 11.80 12.66 19.48 o -6 12 1 506.96 524.03 46.24 o -4 12 1 161.33 137.61 8.44 o -2 12 1 0.72 -1.68 3.08 o 0 12 1 899.60 897.32 9.52 o 2 12 1 866.25 789.68 21.79 o 4 12 1 1.64 7.80 5.75 o 6 12 1 12.05 8.19 11.06 o -5 13 1 166.51 138.46 12.03 o -3 13 1 126.43 120.91 7.62 o -1 13 1 31.44 28.60 3.51 o 1 13 1 1284.55 1197.95 20.48 o 3 13 1 11.97 3.64 4.69 o 5 13 1 4.21 3.61 9.55 o -4 14 1 39.30 30.66 22.06 o -2 14 1 342.87 301.84 16.08 o 0 14 1 11.42 11.66 5.03 o 2 14 1 16.72 14.68 5.63 o 4 14 1 236.75 221.32 12.36 o -1 15 1 688.66 736.83 26.03 o 1 15 1 4.22 17.74 13.03 o -10 0 2 23.87 15.51 11.23 o -8 0 2 1411.90 1387.04 29.26 o -6 0 2 3354.71 3017.24 41.68 o -4 0 2 23460.66 25506.19 324.02 o -2 0 2 11.19 20.51 5.56 o 2 0 2 8616.81 8931.54 78.52 o 4 0 2 12464.83 13118.20 126.97 o 6 0 2 1165.23 1069.96 15.94 o 8 0 2 1023.85 1091.05 26.04 o 10 0 2 28.31 39.18 16.60 o -9 1 2 20.93 22.00 7.66 o -7 1 2 0.18 0.52 7.86 o -5 1 2 918.84 869.40 18.12 o -3 1 2 692.26 1004.83 12.06 o -1 1 2 957.74 872.33 7.08 o 1 1 2 17.40 16.94 3.40 o 3 1 2 1768.96 1654.17 14.51 o 5 1 2 57.52 77.87 4.53 o 7 1 2 0.68 -1.84 5.11 o 9 1 2 40.25 31.82 6.55 o -10 2 2 139.22 150.54 10.36 o -8 2 2 318.52 316.13 10.96 o -6 2 2 1880.20 1950.74 22.95 o -4 2 2 5821.12 5537.90 45.92 o -2 2 2 21.27 32.46 4.88 o 0 2 2 493.72 581.35 3.48 o 2 2 2 4861.85 5123.41 39.09 o 4 2 2 2188.14 2116.12 17.74 o 6 2 2 380.33 410.25 10.49 o 8 2 2 545.31 548.67 10.82 o 10 2 2 244.56 275.08 12.30 o -9 3 2 2.65 4.84 7.48 o -7 3 2 59.68 60.78 7.51 o -5 3 2 140.97 171.48 8.48 o -3 3 2 6168.51 7055.56 79.42 o -1 3 2 1846.05 1686.99 11.78 o 1 3 2 212.02 219.41 5.03 o 3 3 2 4804.75 5020.22 36.03 o 5 3 2 2305.47 2563.50 25.60 o 7 3 2 2.71 -0.24 5.19 o 9 3 2 44.06 65.07 9.37 o -10 4 2 446.74 487.20 19.48 o -8 4 2 397.38 387.33 24.52 o -6 4 2 146.35 140.00 11.65 o -4 4 2 1.12 -0.52 3.08 o -2 4 2 1968.72 1634.02 12.28 o 0 4 2 198.57 368.41 3.82 o 2 4 2 8952.45 9222.24 62.74 o 4 4 2 5376.54 5535.08 75.35 o 6 4 2 292.18 315.49 11.39 o 8 4 2 269.44 285.15 14.13 o -9 5 2 107.79 137.29 15.85 o -7 5 2 73.63 53.19 7.40 o -5 5 2 80.66 73.52 8.43 o -3 5 2 1912.65 1841.03 28.88 o -1 5 2 312.96 570.70 5.40 o 1 5 2 13618.45 13538.37 155.37 o 3 5 2 1830.76 2083.28 17.18 o 5 5 2 1134.79 1111.00 14.78 o 7 5 2 2157.48 2104.61 24.39 o 9 5 2 158.56 155.40 9.15 o -8 6 2 275.25 313.86 13.95 o -6 6 2 252.88 206.09 8.42 o -4 6 2 2312.43 2303.73 34.86 o -2 6 2 3295.40 3291.28 28.85 o 0 6 2 4201.38 4029.54 31.59 o 2 6 2 3674.59 3689.91 22.70 o 4 6 2 40.11 35.61 8.49 o 6 6 2 0.26 1.34 6.74 o 8 6 2 9.71 15.98 8.58 o -9 7 2 222.08 215.01 14.71 o -7 7 2 33.00 34.16 6.40 o -5 7 2 410.33 395.49 9.14 o -3 7 2 1639.46 1683.65 15.47 o -1 7 2 1737.57 1676.14 17.99 o 1 7 2 1247.11 1374.05 9.18 o 3 7 2 1010.58 1005.11 8.12 o 5 7 2 758.38 699.08 17.04 o 7 7 2 1169.34 1133.93 16.68 o 9 7 2 293.37 261.75 18.19 o -8 8 2 7.57 0.24 6.83 o -6 8 2 1334.77 1250.20 17.67 o -4 8 2 333.14 366.64 9.95 o -2 8 2 295.94 279.72 4.94 o 0 8 2 471.95 453.04 6.00 o 2 8 2 754.48 675.79 7.14 o 4 8 2 2138.92 2017.44 23.33 o 6 8 2 20.63 48.41 10.42 o 8 8 2 414.97 357.48 13.06 o -7 9 2 179.38 201.75 11.51 o -5 9 2 576.53 614.50 10.37 o -3 9 2 0.72 1.32 3.56 o -1 9 2 5019.44 5326.54 35.21 o 1 9 2 7.70 3.89 2.01 o 3 9 2 762.26 714.19 16.91 o 5 9 2 1270.79 1151.81 20.78 o 7 9 2 107.36 94.93 7.57 o -8 10 2 2.40 0.53 7.86 o -6 10 2 92.23 107.52 7.42 o -4 10 2 1962.86 1909.60 17.15 o -2 10 2 233.72 251.95 5.83 o 0 10 2 1070.46 1046.47 15.01 o 2 10 2 1159.66 1141.89 13.33 o 4 10 2 183.39 179.71 12.30 o 6 10 2 23.01 20.27 9.80 o -7 11 2 132.16 141.84 16.77 o -5 11 2 150.08 143.49 10.67 o -3 11 2 1991.67 1994.85 23.28 o -1 11 2 21.15 27.34 5.07 o 1 11 2 2371.02 2221.33 35.42 o 3 11 2 952.42 910.67 15.57 o 5 11 2 6.25 15.91 7.55 o 7 11 2 228.91 230.34 19.41 o -6 12 2 45.24 40.30 12.61 o -4 12 2 70.77 51.93 5.87 o -2 12 2 5.32 -0.27 5.69 o 0 12 2 133.94 124.75 4.71 o 2 12 2 2089.01 2177.11 24.61 o 4 12 2 5.46 11.95 5.25 o 6 12 2 142.21 231.41 23.61 o -5 13 2 410.23 400.26 35.39 o -3 13 2 330.92 337.42 10.81 o -1 13 2 629.30 635.03 20.61 o 1 13 2 360.09 360.80 13.07 o 3 13 2 81.01 75.57 7.92 o 5 13 2 137.79 134.80 52.63 o -4 14 2 132.24 102.57 28.57 o -2 14 2 24.38 41.15 16.77 o 0 14 2 14.52 8.37 6.48 o 2 14 2 640.30 579.65 12.44 o 4 14 2 173.51 159.43 8.98 o -1 15 2 587.29 574.99 26.44 o 1 15 2 18.68 27.44 11.81 o -9 1 3 842.47 867.85 17.40 o -7 1 3 2069.05 2043.48 31.46 o -5 1 3 5451.44 5323.70 46.61 o -3 1 3 57.99 16.30 4.33 o -1 1 3 1087.24 1194.41 10.24 o 1 1 3 116.93 141.73 17.36 o 3 1 3 4067.39 3619.93 25.00 o 5 1 3 1663.50 1674.72 13.76 o 7 1 3 1454.04 1532.11 15.24 o 9 1 3 846.64 843.36 17.50 o -10 2 3 427.46 482.48 22.82 o -8 2 3 116.87 97.12 9.02 o -6 2 3 1519.35 1306.84 19.43 o -4 2 3 145.37 146.19 8.76 o -2 2 3 14283.03 15758.34 127.10 o 0 2 3 2571.28 2338.91 16.54 o 2 2 3 1981.43 2161.08 16.15 o 4 2 3 19.14 23.73 4.55 o 6 2 3 294.86 267.38 9.57 o 8 2 3 126.24 130.50 9.15 o -9 3 3 930.70 938.75 19.33 o -7 3 3 995.92 958.74 18.53 o -5 3 3 1646.14 1572.92 19.54 o -3 3 3 14655.84 16319.72 121.66 o -1 3 3 3975.65 4026.60 25.93 o 1 3 3 11640.11 11726.68 74.89 o 3 3 3 1118.01 1255.77 11.82 o 5 3 3 3653.81 3536.17 33.95 o 7 3 3 1149.19 1133.67 26.49 o 9 3 3 580.90 611.47 12.57 o -10 4 3 497.28 524.22 16.17 o -8 4 3 61.77 55.16 8.24 o -6 4 3 12.71 14.16 5.63 o -4 4 3 139.32 152.04 7.79 o -2 4 3 6648.54 6642.88 44.80 o 0 4 3 1472.33 1578.99 9.07 o 2 4 3 2645.10 2573.59 17.93 o 4 4 3 693.76 774.82 16.78 o 6 4 3 653.35 647.66 11.40 o 8 4 3 179.17 189.86 12.17 o -9 5 3 54.89 57.05 9.60 o -7 5 3 747.01 720.36 12.32 o -5 5 3 58.56 55.94 6.38 o -3 5 3 7680.78 8073.82 58.25 o -1 5 3 10688.59 11269.38 78.56 o 1 5 3 1842.67 1939.74 15.86 o 3 5 3 6627.39 6988.81 49.24 o 5 5 3 345.14 302.29 11.58 o 7 5 3 835.69 843.87 14.99 o 9 5 3 273.47 307.10 31.98 o -8 6 3 1147.11 1159.43 18.12 o -6 6 3 98.34 118.99 6.65 o -4 6 3 25.51 27.66 4.15 o -2 6 3 4928.41 5025.82 32.18 o 0 6 3 126.23 100.61 2.75 o 2 6 3 3356.55 3316.27 18.72 o 4 6 3 114.15 120.57 4.29 o 6 6 3 273.22 260.95 13.27 o 8 6 3 148.70 171.36 8.44 o -9 7 3 2.13 -1.09 7.47 o -7 7 3 14.05 21.76 6.53 o -5 7 3 1672.90 1612.38 21.95 o -3 7 3 354.45 391.85 7.43 o -1 7 3 2745.36 3029.55 29.25 o 1 7 3 4635.74 5083.15 41.70 o 3 7 3 392.17 379.51 4.79 o 5 7 3 1656.20 1652.71 20.67 o 7 7 3 6.44 13.24 7.08 o -8 8 3 203.24 205.44 10.66 o -6 8 3 2697.36 2450.78 29.64 o -4 8 3 2458.78 2318.51 22.98 o -2 8 3 399.29 430.43 6.20 o 0 8 3 6640.94 6317.97 72.30 o 2 8 3 8.40 12.09 3.81 o 4 8 3 1570.99 1605.48 11.96 o 6 8 3 82.20 80.40 7.61 o 8 8 3 113.02 130.80 13.26 o -7 9 3 27.52 23.89 7.11 o -5 9 3 2.10 12.64 5.32 o -3 9 3 673.96 610.13 9.39 o -1 9 3 39.64 50.56 4.64 o 1 9 3 1501.99 1491.06 18.75 o 3 9 3 1427.12 1379.81 19.09 o 5 9 3 140.19 109.66 10.03 o 7 9 3 0.43 -0.60 5.59 o -8 10 3 214.33 225.52 13.98 o -6 10 3 665.64 586.68 12.76 o -4 10 3 3257.86 3340.68 27.65 o -2 10 3 166.26 160.07 4.53 o 0 10 3 673.11 650.67 12.89 o 2 10 3 128.19 166.13 8.45 o 4 10 3 1085.08 1136.77 30.12 o 6 10 3 611.79 604.50 18.02 o -7 11 3 3.46 9.68 9.65 o -5 11 3 27.20 28.78 5.21 o -3 11 3 472.27 458.59 8.64 o -1 11 3 428.04 403.35 9.01 o 1 11 3 163.38 167.63 7.10 o 3 11 3 260.29 255.11 9.80 o 5 11 3 52.57 63.00 13.21 o -6 12 3 6.42 5.03 7.04 o -4 12 3 506.55 440.57 8.48 o -2 12 3 1835.87 1788.31 29.06 o 0 12 3 19.99 11.43 4.38 o 2 12 3 288.76 317.45 10.76 o 4 12 3 326.71 280.49 13.36 o 6 12 3 316.75 360.77 17.02 o -5 13 3 125.39 118.67 23.41 o -3 13 3 151.11 162.81 10.17 o -1 13 3 320.51 301.56 10.76 o 1 13 3 36.17 21.53 5.54 o 3 13 3 473.49 437.03 17.59 o 5 13 3 38.17 41.49 14.67 o -4 14 3 6.64 8.59 7.33 o -2 14 3 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