#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016826.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_2016826_Fobs loop_ _publ_author_name 'Gui, Liu-Cheng' 'Li, Fa-Si' 'Cen, Zhong-Min' 'Wang, Xiu-Jian' 'Li, Bin' _publ_section_title ; A coordination polymer of CdCl~2~ with the novel zwitterionic dicarboxylate ligand 2,2'-(2-methylbenzimidazolium-1,3-diyl)diacetate (pda) ; _journal_coeditor_code FA3164 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m378 _journal_page_last m380 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 90.229 _cell_angle_gamma 90.000 _cell_length_a 7.2418 _cell_length_b 13.4867 _cell_length_c 12.9531 _exptl_crystal_F_000 776.00 _reflns_d_resolution_high 0.7833 _[local]_cod_data_source_file fa3164Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 268.09 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 71870.63 70495.73 1559.95 o 4 0 0 5000.90 4953.13 142.56 o 6 0 0 750.17 697.91 53.23 o 8 0 0 923.68 880.30 75.02 o 1 1 0 10863.95 10736.20 581.94 o 2 1 0 443.65 436.23 12.47 o 3 1 0 6537.68 6546.68 96.03 o 4 1 0 0.18 -7.74 8.59 o 5 1 0 4752.20 4719.39 81.06 o 6 1 0 3048.51 3116.94 84.85 o 7 1 0 4525.13 4400.72 111.70 o 8 1 0 657.27 600.82 45.52 o 9 1 0 69.86 19.88 59.50 o 0 2 0 37007.34 37447.20 602.91 o 1 2 0 17085.05 18436.88 242.61 o 2 2 0 1271.22 1393.14 48.37 o 3 2 0 233.78 181.83 25.31 o 4 2 0 9045.92 9660.06 175.59 o 5 2 0 5256.10 5175.50 111.19 o 6 2 0 400.89 247.11 45.26 o 7 2 0 5.75 35.67 27.55 o 8 2 0 2056.24 2095.99 110.48 o 9 2 0 540.10 513.70 48.93 o 1 3 0 4218.65 4503.76 65.78 o 2 3 0 10218.85 10458.11 144.36 o 3 3 0 9672.54 9957.24 173.27 o 4 3 0 737.04 706.19 28.82 o 5 3 0 31.59 0.28 21.86 o 6 3 0 3474.65 3576.12 90.11 o 7 3 0 1516.88 1400.89 55.58 o 8 3 0 709.18 761.48 47.26 o 9 3 0 4.28 11.00 61.41 o 0 4 0 412.51 416.98 16.74 o 1 4 0 14356.34 14814.86 199.20 o 2 4 0 901.77 922.79 19.45 o 3 4 0 9634.75 10047.34 180.89 o 4 4 0 2677.43 2598.88 63.34 o 5 4 0 5935.68 5793.79 120.55 o 6 4 0 16.33 11.92 20.16 o 7 4 0 871.59 861.59 43.96 o 8 4 0 498.36 529.67 43.79 o 1 5 0 519.92 591.28 14.86 o 2 5 0 24500.21 25475.64 295.43 o 3 5 0 19.67 24.10 8.19 o 4 5 0 1573.61 1416.95 43.54 o 5 5 0 160.00 194.88 24.83 o 6 5 0 4335.62 4178.11 100.72 o 7 5 0 14.18 4.12 39.90 o 8 5 0 2085.73 1936.37 110.76 o 0 6 0 734.03 790.98 31.44 o 1 6 0 28609.87 30732.07 505.10 o 2 6 0 159.92 202.03 13.58 o 3 6 0 460.19 342.99 14.65 o 4 6 0 2183.73 2036.65 39.40 o 5 6 0 3974.78 3960.88 76.56 o 6 6 0 311.67 351.59 47.81 o 7 6 0 481.76 494.50 41.02 o 8 6 0 2090.54 2160.91 80.39 o 1 7 0 1218.68 1158.68 24.97 o 2 7 0 1167.26 1132.96 28.85 o 3 7 0 3978.76 3909.68 60.59 o 4 7 0 5.09 8.24 11.09 o 5 7 0 20.84 23.78 14.74 o 6 7 0 3977.05 3913.09 103.16 o 7 7 0 1403.86 1406.16 61.00 o 8 7 0 980.50 886.16 54.05 o 0 8 0 21129.82 21814.10 365.18 o 1 8 0 11717.59 12573.77 156.37 o 2 8 0 1991.60 1940.05 76.58 o 3 8 0 558.16 569.30 20.39 o 4 8 0 4190.13 4356.03 83.37 o 5 8 0 986.03 931.24 43.98 o 6 8 0 893.13 957.37 54.22 o 7 8 0 5.70 12.33 29.39 o 8 8 0 796.33 843.84 55.01 o 1 9 0 4153.38 4259.85 64.88 o 2 9 0 470.49 481.90 20.39 o 3 9 0 3821.22 3801.52 75.17 o 4 9 0 241.51 225.46 40.63 o 5 9 0 813.91 834.73 43.59 o 6 9 0 3.42 8.31 27.18 o 7 9 0 2770.48 2894.86 94.90 o 0 10 0 16331.49 16960.48 295.55 o 1 10 0 2315.72 2307.12 43.52 o 2 10 0 1071.08 1081.15 34.96 o 3 10 0 138.95 99.90 31.77 o 4 10 0 5157.37 5192.50 99.71 o 5 10 0 261.52 276.25 68.92 o 6 10 0 752.10 769.58 47.75 o 7 10 0 6.79 -8.87 34.42 o 1 11 0 2018.43 1944.38 49.26 o 2 11 0 468.72 406.64 24.36 o 3 11 0 5712.33 5551.78 126.35 o 4 11 0 94.06 30.22 20.52 o 5 11 0 0.85 13.97 27.67 o 6 11 0 2738.74 2676.33 90.48 o 7 11 0 2239.38 2451.66 91.67 o 0 12 0 464.95 301.19 49.14 o 1 12 0 2526.13 2555.24 60.21 o 2 12 0 935.02 823.82 34.16 o 3 12 0 1462.81 1457.20 56.96 o 4 12 0 2357.10 2414.38 79.26 o 5 12 0 1787.57 1892.91 85.77 o 6 12 0 55.92 88.45 37.04 o 1 13 0 186.36 118.75 35.60 o 2 13 0 6093.05 6205.88 147.14 o 3 13 0 811.92 817.81 98.07 o 4 13 0 840.00 875.75 49.62 o 5 13 0 0.37 4.06 31.42 o 6 13 0 492.42 568.49 71.07 o 0 14 0 622.80 623.60 60.07 o 1 14 0 1661.31 1579.92 64.32 o 2 14 0 354.96 281.34 41.75 o 3 14 0 2884.39 2708.51 96.59 o 4 14 0 121.40 110.38 86.93 o 5 14 0 2061.91 2104.29 82.43 o 1 15 0 200.02 76.75 40.19 o 2 15 0 3256.91 3421.51 105.76 o 3 15 0 580.93 644.68 86.15 o 4 15 0 268.61 234.63 68.18 o 0 16 0 1110.77 1106.62 84.32 o 1 16 0 2277.94 2289.39 85.96 o 2 16 0 0.24 -14.61 35.86 o 3 16 0 260.22 219.55 60.77 o 1 17 0 935.07 789.75 72.23 o -9 0 1 394.12 209.18 68.39 o -7 0 1 5598.03 5694.68 187.33 o -5 0 1 15166.60 15780.93 273.40 o -3 0 1 4449.86 4672.32 127.40 o -1 0 1 21476.89 19.39 5.22 o 1 0 1 6771.45 7184.77 169.91 o 3 0 1 8479.60 8633.40 217.85 o 5 0 1 72.38 88.27 30.25 o 7 0 1 1822.28 1810.38 94.90 o -9 1 1 27.34 -21.43 42.70 o -8 1 1 5529.95 5616.04 139.33 o -7 1 1 298.90 217.16 35.28 o -6 1 1 903.33 890.50 32.33 o -5 1 1 210.09 193.61 33.44 o -4 1 1 15070.37 16386.96 226.06 o -3 1 1 303.32 289.49 12.69 o -2 1 1 13179.78 14719.71 239.98 o -1 1 1 1406.51 1408.10 23.04 o 0 1 1 12955.66 13219.28 309.30 o 1 1 1 16.00 10.42 6.63 o 2 1 1 6281.73 6494.72 114.69 o 3 1 1 432.27 432.24 21.32 o 4 1 1 2954.84 2668.53 65.19 o 5 1 1 5290.08 5506.94 91.23 o 6 1 1 2059.86 1962.88 64.30 o 7 1 1 355.82 213.76 34.90 o 8 1 1 1034.71 962.23 77.91 o 9 1 1 250.67 227.04 46.01 o -9 2 1 1056.24 994.64 57.15 o -8 2 1 749.25 719.08 47.83 o -7 2 1 2600.49 2503.72 77.42 o -6 2 1 9848.42 10283.85 239.85 o -5 2 1 4079.05 3916.44 89.95 o -3 2 1 6714.23 7653.19 240.98 o -2 2 1 92.62 48.91 17.17 o -1 2 1 8380.25 8758.27 120.15 o 0 2 1 665.49 741.09 14.12 o 1 2 1 5579.76 6431.59 89.90 o 2 2 1 1462.49 1549.92 29.90 o 3 2 1 10082.63 10119.97 176.59 o 4 2 1 2753.02 2849.95 98.07 o 5 2 1 8.93 -8.11 15.53 o 6 2 1 1271.04 1262.50 70.93 o 7 2 1 4919.93 4881.54 194.98 o 8 2 1 980.22 881.90 49.85 o 9 2 1 1041.90 1034.18 59.35 o -9 3 1 1374.53 1495.30 104.20 o -8 3 1 2502.99 2461.45 117.56 o -7 3 1 1754.70 1734.51 64.49 o -6 3 1 79.57 14.54 21.24 o -5 3 1 3117.08 2932.41 90.81 o -4 3 1 9767.06 9896.67 178.55 o -3 3 1 13866.52 14785.84 247.71 o -2 3 1 2600.22 2611.08 37.44 o -1 3 1 2845.89 3077.20 65.78 o 0 3 1 2355.96 2420.28 68.19 o 1 3 1 32598.56 33460.00 435.97 o 2 3 1 8817.64 9592.75 134.60 o 3 3 1 5.81 6.90 10.32 o 4 3 1 66.04 65.38 14.95 o 5 3 1 8937.88 8910.06 234.95 o 6 3 1 21.25 5.99 18.94 o 7 3 1 411.82 448.84 38.06 o 8 3 1 991.94 922.73 51.86 o 9 3 1 1794.51 1792.85 77.04 o -8 4 1 240.35 140.23 54.43 o -7 4 1 144.10 172.75 53.55 o -6 4 1 3716.77 3718.20 92.15 o -5 4 1 953.31 1003.60 42.76 o -4 4 1 1001.62 994.53 34.63 o -3 4 1 162.45 227.86 24.15 o -2 4 1 11054.09 11383.43 136.79 o -1 4 1 2450.84 2909.32 62.61 o 0 4 1 110.15 179.56 7.57 o 1 4 1 2094.25 2314.98 34.86 o 2 4 1 30975.07 32121.71 584.77 o 3 4 1 1061.25 1085.65 34.20 o 4 4 1 9053.75 8730.03 279.79 o 5 4 1 383.72 365.45 26.28 o 6 4 1 988.69 1056.96 60.74 o 7 4 1 5.50 -11.71 25.63 o 8 4 1 3526.50 3707.26 119.68 o -8 5 1 73.25 78.26 34.17 o -7 5 1 2466.73 2590.65 81.13 o -6 5 1 3.20 17.28 16.85 o -5 5 1 2109.58 2047.46 48.12 o -4 5 1 158.99 146.24 15.60 o -3 5 1 21866.54 22497.91 264.03 o -2 5 1 1451.80 1466.40 26.55 o -1 5 1 320.04 284.31 10.08 o 0 5 1 269.93 298.84 10.18 o 1 5 1 34699.14 35646.69 406.68 o 2 5 1 3740.36 4100.67 69.54 o 3 5 1 2664.71 2843.60 64.74 o 4 5 1 329.95 301.97 21.67 o 5 5 1 2338.79 2268.18 63.69 o 6 5 1 8.40 -3.45 20.19 o 7 5 1 4.16 -16.82 24.50 o 8 5 1 224.49 220.46 58.02 o -8 6 1 18.65 42.16 32.05 o -7 6 1 113.36 113.28 36.87 o -6 6 1 5403.66 5444.60 126.44 o -5 6 1 56.48 74.47 16.31 o -4 6 1 430.74 446.33 17.41 o -3 6 1 65.75 46.55 13.53 o -2 6 1 10008.27 10199.76 250.60 o -1 6 1 11.11 12.06 6.96 o 0 6 1 3159.08 3318.97 48.24 o 1 6 1 157.14 134.90 20.57 o 2 6 1 7947.06 8160.72 123.51 o 3 6 1 4823.29 4912.75 82.72 o 4 6 1 4599.86 4794.30 101.91 o 5 6 1 90.03 105.50 27.50 o 6 6 1 1036.46 926.63 43.58 o 7 6 1 4855.71 4413.50 167.45 o 8 6 1 1884.58 1917.48 112.24 o -8 7 1 1582.71 1618.04 70.43 o -7 7 1 2727.36 2762.27 87.65 o -6 7 1 37.90 15.34 22.89 o -5 7 1 154.75 175.90 27.35 o -4 7 1 4354.81 4466.65 68.62 o -3 7 1 1761.72 1862.83 35.66 o -2 7 1 3811.97 3917.68 58.12 o -1 7 1 504.84 429.31 16.21 o 0 7 1 4198.02 4450.68 109.76 o 1 7 1 6034.37 6120.79 82.61 o 2 7 1 9847.31 10382.58 132.07 o 3 7 1 96.20 79.96 17.70 o 4 7 1 535.81 481.17 22.64 o 5 7 1 8585.39 8331.12 136.69 o 6 7 1 1480.11 1425.20 66.56 o 7 7 1 254.85 246.44 39.83 o 8 7 1 669.86 714.71 50.35 o -8 8 1 435.98 556.60 109.21 o -7 8 1 4183.44 4012.06 113.08 o -6 8 1 3784.07 3755.13 103.06 o -5 8 1 6159.32 5984.60 135.37 o -4 8 1 519.44 488.13 24.68 o -3 8 1 820.08 792.46 28.74 o -2 8 1 1016.41 995.31 24.06 o -1 8 1 12920.14 13550.03 167.05 o 0 8 1 2461.36 2451.59 41.36 o 1 8 1 12.35 4.82 8.57 o 2 8 1 1.74 -3.64 9.64 o 3 8 1 5323.09 5378.21 85.30 o 4 8 1 575.17 561.38 25.63 o 5 8 1 191.63 167.81 27.92 o 6 8 1 223.60 254.06 34.49 o 7 8 1 4936.72 5020.17 186.45 o 8 8 1 137.10 185.51 44.31 o -7 9 1 89.37 52.48 33.80 o -6 9 1 270.57 255.58 37.91 o -5 9 1 57.95 39.82 23.76 o -4 9 1 4253.17 4410.71 85.97 o -3 9 1 86.67 73.24 26.98 o -2 9 1 1965.01 2079.04 48.98 o -1 9 1 62.37 62.59 11.04 o 0 9 1 10982.96 11264.37 143.27 o 1 9 1 148.81 190.69 31.94 o 2 9 1 3625.12 3606.48 58.86 o 3 9 1 380.53 400.06 19.57 o 4 9 1 7117.50 7218.20 153.32 o 5 9 1 212.26 220.46 32.19 o 6 9 1 6041.89 6108.12 146.31 o 7 9 1 185.37 115.97 36.12 o -7 10 1 2409.12 2397.66 123.56 o -6 10 1 1038.94 900.98 50.72 o -5 10 1 6265.04 6107.33 142.67 o -4 10 1 24.40 5.05 20.72 o -3 10 1 38.52 20.14 16.02 o -2 10 1 204.21 177.20 51.32 o -1 10 1 6109.21 6180.14 105.82 o 0 10 1 366.40 356.00 16.93 o 1 10 1 127.71 116.52 23.59 o 2 10 1 34.68 39.69 14.74 o 3 10 1 6321.37 6614.84 116.09 o 4 10 1 14.93 16.33 18.35 o 5 10 1 353.64 357.82 57.68 o 6 10 1 292.95 245.08 39.65 o 7 10 1 1074.21 1068.91 59.24 o -7 11 1 349.45 461.68 58.52 o -6 11 1 3.22 1.15 31.49 o -5 11 1 234.58 223.82 36.65 o -4 11 1 3771.78 3944.53 104.22 o -3 11 1 601.84 569.35 32.08 o -2 11 1 1298.18 1296.58 49.92 o -1 11 1 66.63 62.22 19.82 o 0 11 1 4129.96 4216.21 81.12 o 1 11 1 982.85 942.51 27.24 o 2 11 1 4614.79 4746.54 90.14 o 3 11 1 245.96 250.22 43.89 o 4 11 1 1836.39 1819.50 89.54 o 5 11 1 3572.77 3449.11 99.67 o 6 11 1 2304.15 2290.29 82.80 o 7 11 1 324.08 422.95 54.22 o -6 12 1 2055.80 2052.62 80.61 o -5 12 1 404.11 496.64 56.12 o -4 12 1 51.28 52.92 25.97 o -3 12 1 435.86 380.15 56.87 o -2 12 1 3640.99 3501.42 92.21 o -1 12 1 1188.24 1185.55 41.55 o 0 12 1 651.39 535.15 44.98 o 1 12 1 81.77 36.01 22.86 o 2 12 1 2529.29 2480.38 60.72 o 3 12 1 3686.19 3731.44 81.50 o 4 12 1 879.37 814.17 46.15 o 5 12 1 144.23 125.60 36.56 o 6 12 1 1324.02 1365.12 66.73 o -6 13 1 67.08 48.64 39.73 o -5 13 1 885.98 916.91 82.52 o -4 13 1 24.12 12.90 29.69 o -3 13 1 3839.38 3850.85 105.09 o -2 13 1 0.38 -13.56 19.22 o -1 13 1 1890.15 1799.25 65.88 o 0 13 1 891.74 854.93 45.71 o 1 13 1 11194.62 11042.63 388.37 o 2 13 1 1223.67 1210.96 55.58 o 3 13 1 466.18 398.70 90.24 o 4 13 1 95.03 84.71 32.21 o 5 13 1 1326.59 1265.58 62.83 o 6 13 1 325.70 368.25 130.01 o -5 14 1 118.61 148.67 40.36 o -4 14 1 11.36 -13.54 33.48 o -3 14 1 188.03 270.80 73.85 o -2 14 1 4927.35 4958.54 129.14 o -1 14 1 55.00 21.77 28.11 o 0 14 1 473.94 456.33 36.72 o 1 14 1 221.13 137.22 33.16 o 2 14 1 3946.31 3939.15 111.79 o 3 14 1 73.23 57.17 33.46 o 4 14 1 1322.02 1089.34 84.25 o 5 14 1 75.68 50.62 55.06 o -4 15 1 2025.10 2032.40 119.86 o -3 15 1 1596.49 1535.42 100.19 o -2 15 1 1022.01 1018.78 56.90 o -1 15 1 511.93 446.66 43.09 o 0 15 1 22.23 -13.58 29.51 o 1 15 1 4219.00 4160.38 117.67 o 2 15 1 108.80 87.70 50.69 o 3 15 1 4.76 18.91 37.16 o 4 15 1 38.19 25.87 49.92 o -3 16 1 214.77 269.39 68.74 o -2 16 1 1823.85 1927.56 114.99 o -1 16 1 630.09 551.53 70.64 o 0 16 1 1178.79 1036.99 58.39 o 1 16 1 104.42 52.17 35.24 o 2 16 1 228.78 79.55 61.23 o 3 16 1 828.89 889.96 82.00 o -1 17 1 124.18 114.51 40.92 o 0 17 1 2319.39 2065.00 84.67 o 1 17 1 422.44 243.99 48.48 o -8 0 2 3015.25 3078.95 134.03 o -6 0 2 5477.30 5815.27 242.43 o -4 0 2 175.38 145.51 25.73 o -2 0 2 106.07 194.24 16.85 o 0 0 2 20179.82 20067.82 464.83 o 2 0 2 9094.94 9689.68 235.41 o 4 0 2 1760.47 1723.31 71.49 o 6 0 2 10974.64 10987.92 302.53 o -9 1 2 2001.39 2043.56 84.91 o -8 1 2 7.02 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