#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2225012.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_2225012_Fobs loop_ _publ_author_name 'Wang, Hao' 'Li, Xiao-Fei' 'Song, Wen-Dong' 'Ma, Xiao-Tian' 'Liu, Juan-Hua' _publ_section_title ; Poly[diaqua(\m~3~-1H-benzimidazole-5,6-dicarboxylato-\k^4^N^3^:O^5^,O^6^:O^6'^)magnesium(II)] ; _journal_coeditor_code HY2269 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m151 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.380 _cell_angle_gamma 90.000 _cell_length_a 7.4793 _cell_length_b 18.9580 _cell_length_c 7.3132 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file hy2269Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in Cc New: Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.26 _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' 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 5019.19 5574.10 56.78 o 4 0 0 104.68 84.38 5.36 o 6 0 0 2872.76 2873.35 51.36 o 3 1 0 1367.32 1460.02 11.88 o 5 1 0 2114.85 2119.79 107.24 o 7 1 0 487.76 641.32 209.67 o 2 2 0 1959.32 1900.50 23.55 o 4 2 0 131.85 134.15 3.64 o 6 2 0 1162.51 1117.35 47.73 o 8 2 0 155.43 491.23 282.67 o 1 3 0 4861.01 5090.73 56.15 o 3 3 0 993.99 1126.28 13.29 o 5 3 0 1503.60 1418.85 13.57 o 7 3 0 636.97 616.28 20.82 o 0 4 0 1829.11 1879.28 22.09 o 2 4 0 9246.69 9795.85 124.61 o 4 4 0 809.05 787.93 16.46 o 6 4 0 415.59 385.09 5.47 o 8 4 0 59.83 151.78 60.09 o 1 5 0 3781.15 4006.15 37.34 o 3 5 0 5114.04 5390.43 51.51 o 5 5 0 851.15 788.34 8.49 o 7 5 0 384.83 353.41 7.19 o 9 5 0 320.98 397.14 35.09 o 0 6 0 304.56 324.61 8.44 o 2 6 0 1384.90 1439.74 18.45 o 4 6 0 1552.34 1502.75 15.20 o 6 6 0 233.04 196.55 4.43 o 8 6 0 3.56 5.25 2.34 o 1 7 0 6404.17 6872.80 68.70 o 3 7 0 621.39 597.60 9.08 o 5 7 0 408.51 419.55 9.26 o 7 7 0 65.97 67.32 2.95 o 9 7 0 19.22 14.24 5.40 o 0 8 0 739.81 863.38 19.95 o 2 8 0 5021.81 5391.59 53.36 o 4 8 0 2327.77 2298.80 22.94 o 6 8 0 206.84 197.19 5.91 o 8 8 0 49.09 24.92 8.48 o 1 9 0 1212.37 1309.76 13.53 o 3 9 0 1.44 1.92 1.62 o 5 9 0 333.95 347.19 8.82 o 7 9 0 87.04 85.56 3.58 o 0 10 0 1683.64 1661.37 26.54 o 2 10 0 106.31 103.27 4.14 o 4 10 0 503.17 467.24 7.59 o 6 10 0 669.93 606.20 11.96 o 8 10 0 348.67 375.04 11.79 o 1 11 0 1014.85 969.31 11.61 o 3 11 0 2469.66 2423.78 26.70 o 5 11 0 425.93 407.01 8.84 o 7 11 0 37.52 43.12 4.20 o 0 12 0 836.74 762.14 14.82 o 2 12 0 959.97 926.58 12.56 o 4 12 0 267.58 267.09 7.71 o 6 12 0 53.88 60.32 4.74 o 8 12 0 47.88 38.16 9.14 o 1 13 0 780.95 731.37 10.85 o 3 13 0 1069.17 1026.33 14.69 o 5 13 0 546.65 521.71 10.14 o 7 13 0 133.38 129.06 7.02 o 0 14 0 16.15 18.82 4.42 o 2 14 0 769.78 732.73 11.78 o 4 14 0 1663.14 1680.18 22.81 o 6 14 0 110.66 123.53 6.56 o 1 15 0 29.27 26.72 3.60 o 3 15 0 1403.07 1391.10 18.61 o 5 15 0 45.24 39.91 4.23 o 7 15 0 3.93 4.22 2.96 o 0 16 0 2269.94 2109.76 35.12 o 2 16 0 943.77 919.39 14.10 o 4 16 0 355.12 373.76 11.08 o 6 16 0 151.97 183.70 7.59 o 1 17 0 41.75 30.61 4.19 o 3 17 0 31.23 33.65 4.32 o 5 17 0 183.82 154.35 6.89 o 0 18 0 306.16 280.17 15.34 o 2 18 0 447.00 436.73 10.80 o 4 18 0 150.64 149.52 7.34 o 6 18 0 216.90 247.21 8.85 o 1 19 0 224.76 218.82 7.77 o 3 19 0 256.66 266.22 8.94 o 5 19 0 65.26 70.39 5.89 o 0 20 0 4.31 2.68 3.64 o 2 20 0 141.85 136.49 6.85 o 4 20 0 116.16 126.34 7.47 o 1 21 0 184.91 201.79 8.16 o 3 21 0 370.28 383.69 11.94 o 5 21 0 133.47 153.96 19.01 o 0 22 0 101.31 124.48 10.04 o 2 22 0 50.49 62.15 6.04 o 4 22 0 167.14 169.27 10.38 o 1 23 0 36.69 35.54 5.26 o 3 23 0 57.57 67.03 6.80 o 0 24 0 16.36 15.01 6.37 o 2 24 0 57.23 45.08 6.55 o -7 1 1 992.32 950.05 17.86 o -5 1 1 1279.05 1259.47 12.95 o -3 1 1 641.86 695.37 7.23 o -1 1 1 3387.64 3598.52 25.53 o 1 1 1 1501.76 1636.39 33.83 o 3 1 1 103.89 109.29 4.33 o 5 1 1 173.78 170.12 9.54 o -8 2 1 403.11 413.78 17.20 o -6 2 1 1991.99 1945.69 25.47 o -4 2 1 130.63 164.70 3.49 o -2 2 1 1890.83 1921.41 17.87 o 0 2 1 4526.46 4587.18 40.43 o 2 2 1 2470.83 2457.17 60.63 o 4 2 1 943.08 945.59 14.15 o 6 2 1 354.52 340.60 19.09 o 8 2 1 6.93 15.06 9.98 o -9 3 1 73.01 114.80 29.45 o -7 3 1 49.31 44.08 8.56 o -5 3 1 97.25 100.94 2.90 o -3 3 1 373.96 395.44 5.23 o -1 3 1 6270.11 6487.87 50.52 o 1 3 1 5188.47 5335.05 101.14 o 3 3 1 1382.14 1392.85 29.57 o 5 3 1 379.23 369.78 6.91 o 7 3 1 204.58 211.87 14.49 o -8 4 1 151.83 174.80 14.64 o -6 4 1 12.36 10.81 2.08 o -4 4 1 553.07 575.02 7.78 o -2 4 1 6651.09 7054.95 63.42 o 0 4 1 153.41 140.15 3.42 o 2 4 1 431.52 435.54 9.56 o 4 4 1 1520.30 1475.06 15.82 o 6 4 1 157.67 156.04 16.54 o 8 4 1 306.20 333.73 13.26 o -9 5 1 108.01 118.55 7.67 o -7 5 1 408.18 387.50 6.21 o -5 5 1 272.73 253.70 5.15 o -3 5 1 1879.86 1967.85 16.68 o -1 5 1 586.57 509.30 5.57 o 1 5 1 222.19 209.99 5.20 o 3 5 1 3811.37 4005.75 53.98 o 5 5 1 346.73 156.71 96.85 o 7 5 1 65.00 61.04 3.98 o 9 5 1 19.78 23.10 6.18 o -8 6 1 168.30 167.73 4.87 o -6 6 1 440.38 451.42 7.59 o -4 6 1 2462.55 2574.78 23.92 o -2 6 1 5771.98 6047.12 53.33 o 0 6 1 59.59 54.26 3.08 o 2 6 1 1816.55 1947.28 19.77 o 4 6 1 3472.12 3477.10 45.41 o 6 6 1 781.08 781.32 16.07 o 8 6 1 8.51 6.08 4.32 o -9 7 1 351.05 376.59 11.64 o -7 7 1 224.34 219.71 10.11 o -5 7 1 15.05 15.67 2.57 o -3 7 1 581.92 550.13 6.66 o -1 7 1 5600.40 5747.53 55.45 o 1 7 1 2007.87 1917.15 18.21 o 3 7 1 543.86 440.62 9.60 o 5 7 1 631.48 580.60 22.44 o 7 7 1 323.58 311.43 7.91 o -8 8 1 51.29 41.56 3.20 o -6 8 1 303.49 277.01 6.72 o -4 8 1 263.46 252.07 5.65 o -2 8 1 1551.08 1515.65 16.11 o 0 8 1 5590.90 6069.28 59.01 o 2 8 1 57.58 57.57 3.47 o 4 8 1 377.75 371.59 9.53 o 6 8 1 34.40 13.96 1.58 o 8 8 1 50.20 31.15 13.06 o -9 9 1 428.68 451.50 10.70 o -7 9 1 378.70 341.54 6.06 o -5 9 1 4.75 5.10 1.96 o -3 9 1 1147.24 1148.17 11.77 o -1 9 1 6088.42 6516.82 65.06 o 1 9 1 595.91 638.87 9.97 o 3 9 1 459.65 452.83 8.87 o 5 9 1 142.85 174.98 6.25 o 7 9 1 293.03 298.70 8.72 o -8 10 1 79.12 77.82 5.89 o -6 10 1 590.63 554.89 10.69 o -4 10 1 526.18 546.02 8.19 o -2 10 1 1230.61 1277.57 13.52 o 0 10 1 584.85 526.45 7.47 o 2 10 1 224.20 215.73 6.37 o 4 10 1 1335.49 1274.04 17.86 o 6 10 1 990.51 933.03 15.55 o 8 10 1 89.75 89.27 9.54 o -7 11 1 278.94 291.46 8.07 o -5 11 1 369.41 355.85 7.15 o -3 11 1 2162.76 2106.15 19.60 o -1 11 1 129.89 108.70 4.07 o 1 11 1 2407.16 2531.82 32.14 o 3 11 1 1861.36 1834.07 22.11 o 5 11 1 720.83 685.17 11.27 o 7 11 1 70.39 78.92 5.56 o -8 12 1 2.25 2.75 2.17 o -6 12 1 705.46 666.48 10.84 o -4 12 1 8.71 11.27 2.52 o -2 12 1 138.75 109.99 4.84 o 0 12 1 885.14 849.55 11.17 o 2 12 1 2006.77 1871.29 23.42 o 4 12 1 169.62 170.33 7.03 o 6 12 1 273.13 285.03 8.45 o 8 12 1 64.65 40.33 21.74 o -7 13 1 72.17 74.84 7.86 o -5 13 1 774.02 759.55 11.39 o -3 13 1 111.90 115.76 5.02 o -1 13 1 860.82 848.10 11.59 o 1 13 1 141.72 130.06 5.38 o 3 13 1 2421.49 2358.80 28.34 o 5 13 1 400.62 370.70 10.61 o 7 13 1 61.93 57.44 5.85 o -6 14 1 310.48 369.13 9.88 o -4 14 1 446.94 444.05 9.08 o -2 14 1 202.58 204.99 7.77 o 0 14 1 1256.99 1214.45 15.33 o 2 14 1 2022.78 1930.48 27.60 o 4 14 1 53.50 42.02 4.77 o 6 14 1 402.85 419.29 10.72 o -7 15 1 94.15 88.36 12.28 o -5 15 1 873.80 887.28 13.52 o -3 15 1 73.34 63.48 4.43 o -1 15 1 888.60 890.22 13.59 o 1 15 1 1492.84 1446.79 18.61 o 3 15 1 646.72 636.79 12.27 o 5 15 1 1.97 2.41 1.99 o 7 15 1 90.42 98.11 6.61 o -6 16 1 138.28 150.74 6.81 o -4 16 1 57.27 51.40 4.49 o -2 16 1 166.00 164.61 6.13 o 0 16 1 9.87 12.51 3.07 o 2 16 1 130.36 130.15 6.26 o 4 16 1 19.13 23.95 4.30 o 6 16 1 0.39 1.12 2.29 o -7 17 1 104.15 116.24 6.46 o -5 17 1 577.54 585.00 11.24 o -3 17 1 370.48 364.66 10.57 o -1 17 1 9.94 8.55 2.76 o 1 17 1 514.22 501.11 10.46 o 3 17 1 350.26 349.13 9.82 o 5 17 1 91.23 84.12 6.91 o -6 18 1 213.62 246.67 8.83 o -4 18 1 107.31 114.04 5.74 o -2 18 1 79.30 87.55 5.57 o 0 18 1 256.32 256.64 7.84 o 2 18 1 880.39 845.73 14.68 o 4 18 1 184.84 194.78 10.84 o 6 18 1 71.49 73.15 6.33 o -5 19 1 172.80 177.86 7.70 o -3 19 1 56.71 46.04 7.32 o -1 19 1 443.98 418.59 10.44 o 1 19 1 457.35 443.80 11.60 o 3 19 1 423.99 442.73 11.61 o 5 19 1 89.59 88.64 7.45 o -4 20 1 81.35 83.27 5.77 o -2 20 1 12.73 10.64 3.39 o 0 20 1 326.14 294.28 14.45 o 2 20 1 255.34 267.59 9.31 o 4 20 1 101.59 89.95 25.41 o -5 21 1 43.92 52.20 5.41 o -3 21 1 63.73 57.30 4.97 o -1 21 1 102.55 106.00 8.60 o 1 21 1 73.98 71.30 5.98 o 3 21 1 92.17 87.61 7.02 o -4 22 1 25.98 25.61 4.60 o -2 22 1 184.21 208.36 9.59 o 0 22 1 170.22 192.89 8.32 o 2 22 1 290.95 342.55 14.18 o 4 22 1 302.48 343.86 24.66 o -3 23 1 238.89 301.89 9.41 o -1 23 1 204.21 210.96 9.00 o 1 23 1 97.93 123.46 7.79 o 3 23 1 288.90 352.16 12.60 o -2 24 1 56.39 54.39 21.07 o 0 24 1 19.48 15.18 4.48 o -8 0 2 195.29 195.55 9.60 o -6 0 2 327.38 318.56 8.76 o -4 0 2 3273.26 3258.45 44.14 o -2 0 2 8069.45 9101.60 108.37 o 0 0 2 30716.50 28335.72 675.30 o 2 0 2 6540.78 6933.74 131.65 o -9 1 2 126.18 178.12 43.57 o -7 1 2 1319.71 1283.80 45.74 o -5 1 2 664.23 661.36 8.39 o -3 1 2 947.46 917.77 11.59 o -1 1 2 21396.69 22153.96 230.66 o 1 1 2 1342.10 1328.62 15.44 o 3 1 2 870.34 870.48 18.97 o 5 1 2 1563.01 1574.75 33.88 o -8 2 2 84.35 147.97 54.22 o -6 2 2 553.50 540.11 8.14 o -4 2 2 1865.65 1937.98 16.46 o -2 2 2 2861.63 3032.49 33.79 o 0 2 2 3874.79 4235.02 35.13 o 2 2 2 1970.08 1844.63 28.24 o 4 2 2 549.81 538.28 13.09 o 6 2 2 358.40 1149.67 503.28 o -9 3 2 237.17 272.06 16.79 o -7 3 2 341.67 345.56 12.41 o -5 3 2 688.15 662.82 7.84 o -3 3 2 5637.65 5891.09 50.98 o -1 3 2 107.87 94.15 2.82 o 1 3 2 1233.36 1147.55 9.79 o 3 3 2 1805.51 1648.41 43.57 o 5 3 2 221.61 247.38 12.57 o 7 3 2 11.93 13.17 9.41 o -8 4 2 92.09 101.07 6.82 o -6 4 2 1083.84 1048.30 10.62 o -4 4 2 298.74 306.67 4.45 o -2 4 2 746.35 747.84 11.03 o 0 4 2 225.70 213.24 3.38 o 2 4 2 6462.09 7312.84 78.91 o 4 4 2 2622.68 2731.47 45.07 o 6 4 2 337.85 299.40 87.14 o 8 4 2 16.17 15.47 6.58 o -9 5 2 54.58 112.74 50.57 o -7 5 2 728.15 713.27 10.70 o -5 5 2 31.74 37.07 2.08 o -3 5 2 5252.59 5505.47 47.01 o -1 5 2 670.79 563.71 5.20 o 1 5 2 948.61 831.13 8.64 o 3 5 2 3456.40 3538.88 46.74 o 5 5 2 231.61 240.59 6.67 o 7 5 2 47.65 55.17 6.45 o -8 6 2 155.90 162.54 4.36 o -6 6 2 118.49 103.80 4.52 o -4 6 2 192.33 198.76 4.65 o -2 6 2 3175.92 3259.29 25.70 o 0 6 2 246.78 262.74 4.24 o 2 6 2 451.84 449.38 6.02 o 4 6 2 378.35 365.60 8.78 o 6 6 2 35.93 35.13 2.90 o 8 6 2 144.72 152.92 10.97 o -9 7 2 90.94 89.77 9.36 o -7 7 2 34.51 31.90 3.59 o -5 7 2 127.12 115.94 4.17 o -3 7 2 405.54 383.17 5.39 o -1 7 2 381.95 398.76 4.80 o 1 7 2 725.29 766.20 8.39 o 3 7 2 53.79 56.86 2.80 o 5 7 2 487.53 472.42 13.39 o 7 7 2 143.94 134.76 4.88 o -8 8 2 613.93 554.65 15.03 o -6 8 2 254.46 271.79 5.42 o -4 8 2 171.66 179.80 4.39 o -2 8 2 4638.11 4866.32 55.48 o 0 8 2 1326.43 1202.85 11.08 o 2 8 2 1073.53 1049.68 13.00 o 4 8 2 633.07 592.15 7.98 o 6 8 2 683.65 663.42 109.46 o 8 8 2 32.30 47.12 6.72 o -9 9 2 143.07 172.43 6.90 o -7 9 2 1290.06 1247.33 14.15 o -5 9 2 464.72 463.33 7.40 o -3 9 2 456.25 460.95 7.79 o -1 9 2 276.84 293.05 4.67 o 1 9 2 276.37 239.11 5.49 o 3 9 2 371.59 404.33 9.17 o 5 9 2 299.43 250.88 5.21 o 7 9 2 117.04 123.34 5.80 o -8 10 2 99.14 104.28 4.61 o -6 10 2 11.12 10.57 2.81 o -4 10 2 1310.83 1293.84 14.04 o -2 10 2 209.23 180.33 4.21 o 0 10 2 2289.07 2196.05 21.27 o 2 10 2 236.79 267.02 6.79 o 4 10 2 280.02 272.00 8.88 o 6 10 2 604.93 527.53 14.29 o 8 10 2 151.25 177.94 13.16 o -7 11 2 333.25 341.07 8.40 o -5 11 2 37.76 37.11 3.02 o -3 11 2 370.87 387.04 6.47 o -1 11 2 1073.36 1021.54 13.96 o 1 11 2 1948.65 1814.11 19.78 o 3 11 2 82.23 84.89 5.32 o 5 11 2 1066.65 1035.31 18.44 o 7 11 2 176.06 151.85 27.83 o -8 12 2 22.85 17.43 2.64 o -6 12 2 100.39 91.17 4.65 o -4 12 2 695.28 672.36 9.10 o -2 12 2 616.65 612.50 8.61 o 0 12 2 867.66 845.44 11.94 o 2 12 2 160.10 157.81 6.17 o 4 12 2 133.53 143.98 7.20 o 6 12 2 99.71 99.94 3.90 o -7 13 2 152.25 157.67 6.64 o -5 13 2 1776.11 1805.01 20.46 o -3 13 2 553.12 546.10 8.49 o -1 13 2 650.28 618.50 9.33 o 1 13 2 1841.25 1720.56 25.24 o 3 13 2 683.24 666.23 12.56 o 5 13 2 708.43 728.77 17.60 o 7 13 2 32.72 28.94 3.94 o -6 14 2 53.55 59.63 4.61 o -4 14 2 2257.83 2246.50 23.56 o -2 14 2 128.42 120.38 6.31 o 0 14 2 488.93 463.07 9.45 o 2 14 2 3074.96 3020.61 34.70 o 4 14 2 248.71 266.35 9.16 o 6 14 2 22.53 21.66 2.92 o -7 15 2 62.17 57.77 5.81 o -5 15 2 73.45 77.89 4.42 o -3 15 2 1301.48 1289.36 15.40 o -1 15 2 39.38 40.12 4.10 o 1 15 2 55.22 56.23 4.82 o 3 15 2 1079.12 1107.76 17.58 o 5 15 2 29.12 34.24 5.38 o -6 16 2 129.37 132.90 5.99 o -4 16 2 158.44 175.51 5.79 o -2 16 2 124.30 123.82 4.81 o 0 16 2 1832.82 1749.07 21.95 o 2 16 2 792.68 784.40 13.57 o 4 16 2 301.72 309.64 10.30 o 6 16 2 248.82 299.22 10.08 o -5 17 2 70.45 65.00 4.45 o -3 17 2 282.55 290.25 7.09 o -1 17 2 325.69 289.84 8.04 o 1 17 2 16.56 15.32 3.37 o 3 17 2 40.42 29.13 4.63 o 5 17 2 270.69 305.43 17.08 o -6 18 2 301.02 295.63 8.94 o -4 18 2 83.10 75.11 4.97 o -2 18 2 117.87 114.29 4.90 o 0 18 2 48.72 44.86 4.37 o 2 18 2 413.00 423.35 10.76 o 4 18 2 27.86 28.77 5.16 o -5 19 2 110.73 132.63 6.96 o -3 19 2 75.76 79.26 5.08 o -1 19 2 566.45 523.49 13.75 o 1 19 2 697.65 708.33 13.47 o 3 19 2 27.65 25.24 5.18 o 5 19 2 7.58 19.89 5.35 o -4 20 2 169.41 178.61 6.94 o -2 20 2 56.01 65.42 4.84 o 0 20 2 106.10 116.60 6.36 o 2 20 2 154.56 162.68 8.01 o 4 20 2 40.60 46.72 6.33 o -3 21 2 65.44 67.10 5.39 o -1 21 2 353.98 369.97 8.61 o 1 21 2 865.89 917.67 17.82 o 3 21 2 74.79 75.27 6.96 o -4 22 2 204.86 234.37 8.48 o -2 22 2 11.46 16.19 3.77 o 0 22 2 133.72 122.70 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