#------------------------------------------------------------------------------ #$Date: 2010-11-03 10:57:48 +0200 (Wed, 03 Nov 2010) $ #$Revision: 1704 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017765.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_2017765_Fobs loop_ _publ_author_name 'Xu, Guohai' 'Xie, Yongrong' _publ_section_title ; Poly[aqua(\m~2~-benzene-1,4-dicarboxylato)(\m~2~-4,4'-bipyridine N,N'-dioxide)cadmium(II)], a threefold interpenetrating diamond net ; _journal_coeditor_code SQ3245 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m201 _journal_page_last m203 _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 127.451 _cell_angle_gamma 90.000 _cell_length_a 14.1052 _cell_length_b 16.8934 _cell_length_c 8.8967 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.8098 _[local]_cod_data_source_file sq3245Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c2c in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 306.03 _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 13779.95 16007.32 471.63 o 4 0 0 22705.94 24023.53 816.29 o 6 0 0 7873.20 8201.27 527.57 o 8 0 0 3276.86 3314.47 165.61 o 10 0 0 5889.63 5989.01 492.97 o 12 0 0 4170.38 4036.05 112.75 o 1 1 0 13358.55 13046.27 417.40 o 3 1 0 21841.34 23107.66 469.82 o 5 1 0 10672.11 11463.55 234.68 o 7 1 0 7189.71 7673.74 213.83 o 9 1 0 2884.64 2946.37 139.17 o 11 1 0 11773.94 11941.79 641.50 o 13 1 0 1283.96 1209.92 46.87 o 0 2 0 1114.78 959.68 17.94 o 2 2 0 3304.25 3051.99 63.41 o 4 2 0 4626.85 4718.73 102.34 o 6 2 0 396.40 347.51 11.94 o 8 2 0 275.55 286.99 11.63 o 10 2 0 26.69 15.25 5.83 o 12 2 0 1328.99 1299.31 61.48 o 1 3 0 55655.25 46086.93 4706.19 o 3 3 0 9.16 24.95 2.69 o 5 3 0 5505.06 5800.05 107.58 o 7 3 0 89.32 96.86 4.99 o 9 3 0 2683.30 2679.59 112.14 o 11 3 0 2131.05 2050.86 74.63 o 13 3 0 427.19 398.19 27.46 o 0 4 0 20045.20 17890.72 2570.90 o 2 4 0 25055.32 23033.69 1137.92 o 4 4 0 8133.02 8000.66 170.51 o 6 4 0 14003.74 14198.08 237.98 o 8 4 0 3918.03 4109.19 146.66 o 10 4 0 5989.08 5932.39 196.46 o 12 4 0 3667.11 3699.01 194.48 o 1 5 0 4769.23 4814.72 606.37 o 3 5 0 15324.87 15351.49 770.91 o 5 5 0 9900.23 9950.63 269.02 o 7 5 0 2842.02 2961.90 56.51 o 9 5 0 3529.44 3545.05 115.13 o 11 5 0 1343.78 1321.70 134.53 o 13 5 0 358.79 411.76 28.04 o 0 6 0 1391.64 1514.96 62.78 o 2 6 0 159.74 142.80 9.05 o 4 6 0 1199.45 1078.97 55.39 o 6 6 0 1017.16 1008.52 21.64 o 8 6 0 314.15 319.78 14.68 o 10 6 0 3.26 11.01 6.10 o 12 6 0 309.94 310.03 23.89 o 1 7 0 961.76 668.81 60.85 o 3 7 0 17087.17 17723.73 1135.70 o 5 7 0 5417.40 5532.78 211.78 o 7 7 0 4085.96 4037.27 118.01 o 9 7 0 4989.26 5137.40 339.22 o 11 7 0 1206.69 1227.65 99.62 o 13 7 0 996.59 976.53 50.93 o 0 8 0 38996.60 39741.02 5330.15 o 2 8 0 24034.53 23556.20 1996.18 o 4 8 0 19598.61 20384.80 1256.37 o 6 8 0 10143.52 10001.35 395.12 o 8 8 0 3834.68 3964.36 170.09 o 10 8 0 3221.94 3202.38 142.86 o 12 8 0 1653.03 1736.18 100.58 o 1 9 0 19847.48 19483.92 1819.27 o 3 9 0 7282.15 7045.79 543.91 o 5 9 0 8417.98 8471.04 486.48 o 7 9 0 2580.69 2509.53 90.34 o 9 9 0 2647.60 2699.76 125.25 o 11 9 0 4773.79 4781.04 334.10 o 0 10 0 20538.88 24509.40 3240.37 o 2 10 0 273.11 248.75 20.43 o 4 10 0 1192.40 992.29 71.71 o 6 10 0 164.46 133.07 9.48 o 8 10 0 578.83 548.74 21.32 o 10 10 0 328.15 325.70 23.54 o 12 10 0 265.68 298.02 23.75 o 1 11 0 3304.55 3463.32 290.38 o 3 11 0 3844.41 3714.57 291.76 o 5 11 0 3997.93 3906.13 265.19 o 7 11 0 17.69 29.36 5.89 o 9 11 0 936.63 950.88 38.68 o 11 11 0 96.54 140.01 18.56 o 0 12 0 12902.48 11307.34 150.55 o 2 12 0 7931.95 7251.39 85.84 o 4 12 0 3069.84 2927.59 215.75 o 6 12 0 8107.03 7968.61 462.59 o 8 12 0 3524.20 3642.04 67.95 o 10 12 0 1671.81 1740.94 118.84 o 1 13 0 6789.82 6340.23 136.46 o 3 13 0 3115.33 2758.66 55.94 o 5 13 0 7506.07 7461.55 549.19 o 7 13 0 931.75 951.87 46.99 o 9 13 0 2563.40 2724.39 67.63 o 0 14 0 767.75 684.85 41.64 o 2 14 0 2198.07 1865.51 48.02 o 4 14 0 55.31 59.33 11.30 o 6 14 0 225.04 206.03 12.49 o 8 14 0 26.36 25.46 9.70 o 10 14 0 318.72 332.57 25.14 o 1 15 0 870.64 741.91 32.16 o 3 15 0 1887.31 1676.95 47.54 o 5 15 0 756.89 668.81 46.20 o 7 15 0 2268.46 2275.70 200.20 o 9 15 0 248.73 292.70 23.89 o 0 16 0 2817.23 2548.48 85.21 o 2 16 0 3700.88 3502.30 123.00 o 4 16 0 3707.67 3420.61 70.87 o 6 16 0 5496.21 5689.23 508.35 o 8 16 0 2640.16 3016.14 107.63 o 1 17 0 6462.53 6138.19 111.47 o 3 17 0 3633.95 3571.83 102.82 o 5 17 0 1635.91 1667.26 92.19 o 7 17 0 1396.49 1447.52 159.20 o 0 18 0 1814.41 1784.19 76.88 o 2 18 0 459.47 466.04 29.15 o 4 18 0 903.12 841.81 33.22 o 6 18 0 8.07 23.22 7.75 o 1 19 0 122.55 168.79 20.25 o 3 19 0 731.41 723.52 36.66 o 5 19 0 372.30 380.78 45.81 o 0 20 0 3978.79 4023.23 124.28 o 2 20 0 1660.57 1655.64 56.63 o -13 1 1 409.59 386.01 35.87 o -11 1 1 6181.99 6299.52 327.34 o -9 1 1 6581.85 6690.33 356.10 o -7 1 1 5999.73 6497.06 253.34 o -5 1 1 1299.95 1301.24 54.00 o -3 1 1 5957.76 5239.86 422.03 o -1 1 1 19256.14 20873.06 351.58 o 1 1 1 44319.94 46384.86 1008.18 o 3 1 1 28076.46 31613.37 276.30 o 5 1 1 2139.43 2204.49 58.81 o 7 1 1 1251.25 1317.33 27.85 o 9 1 1 1720.73 1716.35 59.66 o 11 1 1 1333.56 1243.30 44.62 o -14 2 1 1468.09 1473.89 51.59 o -12 2 1 10503.06 10332.33 652.79 o -10 2 1 11131.42 11506.55 596.52 o -8 2 1 10953.39 11402.37 502.94 o -6 2 1 6341.61 5838.80 220.04 o -4 2 1 2797.46 2242.17 80.06 o -2 2 1 7254.63 6960.38 253.03 o 0 2 1 27278.12 29360.21 1279.38 o 2 2 1 93652.85 96144.95 1747.94 o 4 2 1 27987.43 31179.18 531.07 o 6 2 1 9458.02 10424.46 199.62 o 8 2 1 5843.73 6058.94 211.34 o 10 2 1 4190.38 4234.20 158.75 o 12 2 1 744.82 770.19 37.47 o -13 3 1 2934.26 2942.71 130.37 o -11 3 1 1691.15 1613.65 99.93 o -9 3 1 3670.00 3648.56 174.86 o -7 3 1 17839.40 18234.06 678.92 o -5 3 1 19385.82 18918.73 607.82 o -3 3 1 2083.38 1910.07 81.39 o -1 3 1 62445.09 58290.46 3194.72 o 1 3 1 2623.30 3040.94 110.69 o 3 3 1 22876.13 24583.74 508.12 o 5 3 1 7261.46 7609.29 139.95 o 7 3 1 1987.59 2031.90 43.86 o 9 3 1 3873.90 3947.31 148.05 o 11 3 1 1410.07 1378.89 65.67 o -14 4 1 0.52 7.43 7.21 o -12 4 1 1530.15 1484.42 43.95 o -10 4 1 711.89 679.67 23.24 o -8 4 1 774.72 792.65 25.71 o -6 4 1 794.99 962.01 39.06 o -4 4 1 1059.03 1049.81 72.18 o -2 4 1 1541.16 1435.51 64.43 o 0 4 1 14.58 25.69 2.50 o 2 4 1 9049.09 9370.51 324.84 o 4 4 1 4272.99 4869.43 95.06 o 6 4 1 2768.53 3107.40 47.18 o 8 4 1 1.59 20.94 5.70 o 10 4 1 26.81 42.40 8.69 o 12 4 1 338.25 292.77 35.24 o -13 5 1 1359.44 1352.51 130.69 o -11 5 1 1692.28 1635.45 100.24 o -9 5 1 6562.83 6723.97 285.79 o -7 5 1 7783.24 7428.89 198.41 o -5 5 1 2275.72 1822.84 69.15 o -3 5 1 11191.77 10181.80 507.20 o -1 5 1 17857.36 17250.08 1048.91 o 1 5 1 3209.86 3006.41 144.81 o 3 5 1 9038.13 9153.31 329.28 o 5 5 1 13079.20 13661.83 251.61 o 7 5 1 3858.95 3971.11 64.75 o 9 5 1 2248.44 2320.70 55.80 o 11 5 1 1190.97 1175.12 111.15 o -14 6 1 2881.86 3008.35 142.22 o -12 6 1 9223.48 9346.70 658.58 o -10 6 1 2739.61 2810.15 81.76 o -8 6 1 11323.37 11133.08 323.18 o -6 6 1 31317.63 31153.32 1094.81 o -4 6 1 13114.59 11448.91 607.97 o -2 6 1 16799.75 16342.56 812.52 o 0 6 1 21806.81 20579.59 1205.03 o 2 6 1 11431.83 11104.78 581.17 o 4 6 1 38374.53 39707.13 1480.89 o 6 6 1 4735.08 4566.03 93.62 o 8 6 1 8601.05 9018.99 474.40 o 10 6 1 4022.96 3996.44 324.49 o 12 6 1 1116.38 1169.48 73.67 o -13 7 1 2888.79 3015.01 189.31 o -11 7 1 6361.70 6601.36 462.86 o -9 7 1 2654.42 2678.86 135.18 o -7 7 1 7798.87 7254.61 226.34 o -5 7 1 2353.66 2085.47 75.55 o -3 7 1 9754.55 9246.00 475.25 o -1 7 1 47104.29 43961.93 2677.25 o 1 7 1 4755.58 4426.82 293.99 o 3 7 1 14825.29 15619.25 753.71 o 5 7 1 16617.43 17526.15 572.10 o 7 7 1 4208.62 4286.50 107.05 o 9 7 1 2185.50 2128.04 134.86 o 11 7 1 932.57 967.88 60.22 o -12 8 1 1188.75 1143.86 90.01 o -10 8 1 914.89 964.14 36.90 o -8 8 1 141.56 128.10 10.25 o -6 8 1 112.20 118.86 8.55 o -4 8 1 373.02 366.87 13.43 o -2 8 1 474.60 398.70 24.48 o 0 8 1 1916.52 1949.97 158.52 o 2 8 1 12290.71 12907.20 862.56 o 4 8 1 311.68 274.97 12.67 o 6 8 1 367.54 327.33 13.16 o 8 8 1 87.01 95.77 13.81 o 10 8 1 106.35 116.87 16.29 o -13 9 1 1968.31 1942.87 61.15 o -11 9 1 715.71 750.04 76.24 o -9 9 1 549.19 570.27 33.63 o -7 9 1 5439.15 5277.93 235.89 o -5 9 1 2080.61 1943.42 132.60 o -3 9 1 5594.46 5380.40 210.08 o -1 9 1 2906.59 2961.67 203.15 o 1 9 1 2833.25 2676.89 240.01 o 3 9 1 596.10 520.58 29.53 o 5 9 1 5155.09 5127.71 193.43 o 7 9 1 790.48 714.65 25.74 o 9 9 1 609.69 621.16 49.33 o 11 9 1 1119.78 1056.73 87.45 o -12 10 1 4522.20 4781.81 279.32 o -10 10 1 7275.31 7517.30 290.53 o -8 10 1 592.77 555.50 26.74 o -6 10 1 5327.37 5034.98 276.39 o -4 10 1 2525.28 2548.80 143.05 o -2 10 1 13086.92 12706.96 969.68 o 0 10 1 12993.99 13166.55 1292.43 o 2 10 1 13330.64 13306.98 1128.02 o 4 10 1 9775.67 9592.35 584.53 o 6 10 1 7447.51 7401.88 248.98 o 8 10 1 4204.69 4414.18 81.07 o 10 10 1 1317.49 1366.90 49.59 o -11 11 1 3463.82 3653.59 152.47 o -9 11 1 3048.87 3116.86 188.03 o -7 11 1 5886.37 5892.22 284.43 o -5 11 1 3600.82 3449.80 159.60 o -3 11 1 6195.19 6159.16 434.29 o -1 11 1 5409.88 4581.86 65.00 o 1 11 1 10521.51 10992.50 1058.90 o 3 11 1 6410.53 6338.78 440.98 o 5 11 1 2533.60 2289.39 98.24 o 7 11 1 1161.88 1118.62 31.61 o 9 11 1 1808.83 1786.43 82.00 o -12 12 1 202.23 200.16 21.97 o -10 12 1 524.49 543.09 29.86 o -8 12 1 775.30 780.76 40.36 o -6 12 1 127.91 157.96 9.92 o -4 12 1 475.84 505.50 21.18 o -2 12 1 11.42 17.28 8.65 o 0 12 1 98.42 96.08 12.45 o 2 12 1 359.99 358.81 28.40 o 4 12 1 4055.87 3840.32 261.30 o 6 12 1 63.53 71.11 9.60 o 8 12 1 706.72 709.19 47.41 o 10 12 1 2.21 -3.84 3.84 o -11 13 1 1517.68 1707.22 115.64 o -9 13 1 1257.93 1376.24 68.87 o -7 13 1 189.41 198.29 11.63 o -5 13 1 753.19 753.69 28.67 o -3 13 1 3473.53 3207.33 90.65 o -1 13 1 2136.46 1881.40 46.20 o 1 13 1 3938.49 3517.71 63.42 o 3 13 1 1031.28 974.75 84.94 o 5 13 1 4494.38 4306.74 260.56 o 7 13 1 2817.97 2982.76 101.34 o 9 13 1 424.27 475.87 29.65 o -10 14 1 3429.55 3978.75 83.63 o -8 14 1 3667.67 3981.91 161.50 o -6 14 1 9052.24 9222.34 517.55 o -4 14 1 11926.05 11742.73 723.54 o -2 14 1 6206.97 5527.26 81.76 o 0 14 1 6260.05 5749.10 84.03 o 2 14 1 6028.96 5585.62 84.02 o 4 14 1 4305.04 3907.45 71.57 o 6 14 1 1229.13 1278.33 56.41 o 8 14 1 5358.47 5678.65 145.43 o -9 15 1 3669.49 4344.84 126.21 o -7 15 1 4681.64 4821.78 224.76 o -5 15 1 1706.94 1741.45 71.53 o -3 15 1 3569.79 3686.38 185.76 o -1 15 1 4970.46 4693.50 174.58 o 1 15 1 4268.74 3906.30 72.71 o 3 15 1 7888.24 7000.75 100.26 o 5 15 1 5939.80 5547.19 89.66 o 7 15 1 2144.53 2157.68 82.64 o -8 16 1 590.25 637.98 75.92 o -6 16 1 851.47 834.33 50.64 o -4 16 1 33.38 32.10 7.99 o -2 16 1 1241.89 1079.93 39.86 o 0 16 1 1369.23 1189.00 41.67 o 2 16 1 1298.00 1165.78 42.10 o 4 16 1 1451.23 1319.18 45.24 o 6 16 1 86.23 88.50 12.41 o -7 17 1 354.98 367.80 35.56 o -5 17 1 1299.94 1333.44 39.93 o -3 17 1 858.43 688.59 40.36 o -1 17 1 755.21 601.56 31.01 o 1 17 1 17.00 4.95 7.38 o 3 17 1 362.77 303.40 23.30 o 5 17 1 115.29 125.43 20.50 o -6 18 1 2173.61 2382.12 128.13 o -4 18 1 2536.32 2629.52 151.08 o -2 18 1 2046.42 1945.05 57.29 o 0 18 1 2358.36 2186.18 60.47 o 2 18 1 3686.36 3567.76 78.37 o 4 18 1 1816.09 1737.50 55.70 o -5 19 1 777.48 834.12 37.45 o -3 19 1 1498.78 1614.76 54.36 o -1 19 1 2789.26 2651.16 68.85 o 1 19 1 3440.24 3330.34 78.12 o 3 19 1 1696.83 1580.83 54.35 o -4 20 1 6.23 7.44 6.50 o -2 20 1 136.93 121.67 21.46 o 0 20 1 468.92 478.38 30.12 o 2 20 1 294.18 289.06 38.44 o -14 0 2 3523.79 3825.05 371.25 o -12 0 2 9871.10 10582.38 1091.01 o -10 0 2 19694.63 19416.88 2154.16 o -8 0 2 51232.32 51029.50 5459.55 o -6 0 2 18589.59 16993.39 2129.49 o -4 0 2 12646.04 12381.59 1746.07 o -2 0 2 40277.74 39445.84 1175.90 o 0 0 2 14828.37 18176.95 119.16 o 2 0 2 59401.59 63840.59 1661.83 o 4 0 2 32559.06 35718.00 682.89 o 6 0 2 8706.89 9519.94 395.28 o 8 0 2 8611.35 8554.50 147.35 o 10 0 2 2723.95 2643.29 92.25 o -15 1 2 1388.57 1297.14 51.25 o -13 1 2 4804.17 4800.89 286.10 o -11 1 2 81.92 88.02 9.04 o -9 1 2 17113.62 17098.63 1064.13 o -7 1 2 13457.86 13307.62 947.99 o -5 1 2 13026.37 12184.25 719.24 o -3 1 2 9271.71 9366.94 456.89 o -1 1 2 33151.30 36235.58 187.14 o 1 1 2 51662.49 53733.59 658.58 o 3 1 2 15591.79 17008.39 172.75 o 5 1 2 10094.04 10956.41 221.42 o 7 1 2 3669.67 3576.43 135.99 o 9 1 2 2532.73 2512.05 123.64 o 11 1 2 45.13 62.34 14.26 o -14 2 2 220.52 235.26 38.84 o -12 2 2 1610.57 1662.07 98.29 o -10 2 2 340.52 326.18 27.00 o -8 2 2 15.50 20.48 4.15 o -6 2 2 9881.06 9852.08 787.63 o -4 2 2 1855.00 2060.80 89.74 o -2 2 2 6054.88 5833.61 133.25 o 0 2 2 12141.45 13558.48 264.42 o 2 2 2 26.95 29.65 5.78 o 4 2 2 935.90 1084.73 29.90 o 6 2 2 2412.21 2527.09 49.58 o 8 2 2 441.31 424.28 26.23 o 10 2 2 230.41 209.28 20.84 o -15 3 2 760.50 727.81 36.70 o -13 3 2 3740.69 3759.15 232.96 o -11 3 2 2322.16 2177.43 160.79 o -9 3 2 5977.96 5684.34 329.77 o -7 3 2 14883.00 15188.05 796.22 o -5 3 2 907.09 752.70 33.18 o -3 3 2 1689.27 1825.74 55.42 o -1 3 2 664.04 432.76 14.27 o 1 3 2 994.49 936.35 21.73 o 3 3 2 17287.33 19623.63 388.59 o 5 3 2 1806.12 1750.81 30.54 o 7 3 2 3412.31 3544.05 100.41 o 9 3 2 637.74 598.38 40.77 o 11 3 2 1372.85 1346.41 60.22 o -14 4 2 2078.40 2088.33 140.85 o -12 4 2 2229.39 2146.74 125.02 o -10 4 2 6361.57 6179.32 287.28 o -8 4 2 20480.11 19971.32 807.88 o -6 4 2 17207.91 16305.68 884.92 o -4 4 2 21182.74 20292.90 890.10 o -2 4 2 15357.30 15578.25 548.30 o 0 4 2 1872.01 1850.27 50.26 o 2 4 2 11780.26 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