#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2211383.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_2211383_Fobs loop_ _publ_author_name 'Knight, James C.' 'Amoroso, Angelo J.' 'Edwards, Peter G.' 'Ooi, Li-Ling' _publ_section_title ; catena-Poly[[[diaquacadmium(II)]-\m-2,2'-bipyridine-6,6'-dicarboxylato] dihydrate] ; _journal_coeditor_code FI2017 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3306 _journal_page_last m3308 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2bc 2ac' _symmetry_space_group_name_H-M 'P c a b' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.6650 _cell_length_b 17.3920 _cell_length_c 18.8120 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.7702 _[local]_cod_data_source_file fi2017Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AJA0605 in P cab' _shelx_refln_list_code 4 _shelx_f_calc_maximum 390.18 _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+1/2, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, y-1/2, -z-1/2' '-x-1/2, y, z-1/2' 'x-1/2, -y-1/2, z' 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 15831.45 11624.45 609.92 o 4 0 0 11052.82 11643.12 475.99 o 6 0 0 173.97 910.11 391.26 o 8 0 0 3870.62 4490.53 317.10 o 10 0 0 12029.53 13649.36 2332.69 o 1 2 0 107946.30 113601.96 2498.21 o 2 2 0 77896.53 78975.37 2075.82 o 3 2 0 44699.11 42894.70 1351.51 o 4 2 0 2591.36 2596.86 98.01 o 5 2 0 27379.46 24792.42 766.72 o 6 2 0 399.83 281.58 92.68 o 7 2 0 2084.20 2723.36 209.95 o 8 2 0 1088.45 1068.42 290.47 o 9 2 0 11488.45 10919.01 609.58 o 10 2 0 169.77 -62.18 218.70 o 11 2 0 4172.89 3774.21 1215.47 o 0 4 0 21379.05 24988.50 998.97 o 1 4 0 16063.25 18975.23 485.11 o 2 4 0 52765.39 64094.49 1408.99 o 3 4 0 32170.40 31623.01 667.22 o 4 4 0 22805.31 21655.06 633.77 o 5 4 0 396.90 392.71 104.55 o 6 4 0 378.00 467.42 156.67 o 7 4 0 714.68 628.43 164.59 o 8 4 0 4126.98 4135.26 364.89 o 9 4 0 917.75 1304.05 210.13 o 10 4 0 5573.56 5852.61 531.24 o 11 4 0 3178.35 4143.14 530.76 o 0 6 0 50847.62 48014.28 2275.71 o 1 6 0 57231.30 68445.13 1690.74 o 2 6 0 28879.64 31777.57 659.81 o 3 6 0 9164.37 7657.69 214.66 o 4 6 0 5045.27 5062.09 197.57 o 5 6 0 1375.50 1516.77 130.87 o 6 6 0 2904.04 3304.09 208.05 o 7 6 0 21.68 541.05 311.77 o 8 6 0 1172.13 1681.29 229.28 o 9 6 0 5841.51 5575.11 495.46 o 10 6 0 6315.47 5368.56 1539.54 o 0 8 0 90392.70 110095.54 3682.82 o 1 8 0 24147.62 28210.77 860.64 o 2 8 0 4337.69 3809.46 125.77 o 3 8 0 25240.42 26446.45 628.39 o 4 8 0 6639.60 7011.32 347.93 o 5 8 0 582.87 903.46 222.85 o 6 8 0 173.64 222.37 91.66 o 7 8 0 3724.81 3412.89 298.41 o 8 8 0 69.01 -25.33 132.92 o 9 8 0 8707.05 9480.48 993.47 o 10 8 0 1269.46 1118.50 434.64 o 0 10 0 82893.08 95837.59 4034.31 o 1 10 0 5061.62 5491.11 198.35 o 2 10 0 24857.65 27201.16 1488.54 o 3 10 0 9668.82 11455.98 347.86 o 4 10 0 8360.37 8439.26 379.03 o 5 10 0 6517.64 5710.08 430.39 o 6 10 0 29.67 1138.73 956.89 o 7 10 0 64.36 299.03 148.67 o 8 10 0 3195.78 2815.39 372.55 o 9 10 0 77.79 -182.02 314.71 o 10 10 0 7544.38 6568.97 774.87 o 0 12 0 1906.62 2048.22 485.25 o 1 12 0 69815.81 79642.52 2621.79 o 2 12 0 94.69 64.31 95.71 o 3 12 0 12393.93 13551.68 668.72 o 4 12 0 392.76 335.56 97.53 o 5 12 0 2763.25 3311.06 483.11 o 6 12 0 2.97 53.31 129.34 o 7 12 0 482.56 1085.29 323.22 o 9 12 0 6139.87 6030.56 744.25 o 0 14 0 24711.49 32854.20 2238.71 o 1 14 0 2801.57 2636.92 253.31 o 2 14 0 26757.58 31122.07 1955.04 o 3 14 0 931.95 1130.69 172.09 o 4 14 0 5700.11 6145.61 693.22 o 5 14 0 1312.81 1431.99 365.75 o 6 14 0 40.34 -11.51 211.06 o 7 14 0 1319.80 1683.28 386.16 o 8 14 0 2762.28 2555.97 393.81 o 0 16 0 5196.82 5413.89 529.06 o 1 16 0 17113.63 18451.35 870.18 o 2 16 0 3990.25 4367.86 375.81 o 3 16 0 9770.01 10615.71 657.07 o 4 16 0 2818.71 2888.39 731.07 o 5 16 0 9.60 342.54 489.50 o 6 16 0 683.84 33.17 345.33 o 7 16 0 919.90 793.58 392.96 o 0 18 0 12785.88 12140.22 955.19 o 1 18 0 14666.84 14920.51 772.37 o 2 18 0 4573.18 4686.36 411.30 o 3 18 0 5680.23 6098.10 464.67 o 4 18 0 922.49 961.37 241.28 o 5 18 0 192.27 49.33 347.03 o 6 18 0 8.95 648.14 377.65 o 0 20 0 18362.79 19236.54 1982.68 o 1 20 0 2424.00 2062.01 415.08 o 2 20 0 3360.06 3649.65 391.66 o 3 20 0 25.96 315.48 241.43 o 4 20 0 2898.93 1888.27 507.79 o 5 20 0 10.11 -24.67 454.21 o 0 22 0 81.26 434.64 460.16 o 1 22 0 12843.84 11477.02 954.79 o 2 22 0 0.41 249.60 350.32 o 2 0 1 9159.92 8480.97 262.16 o 4 0 1 32186.47 31291.25 962.73 o 6 0 1 48267.30 44805.11 1506.96 o 8 0 1 4478.62 4730.06 336.88 o 10 0 1 723.07 1315.89 371.76 o 2 1 1 5890.69 5427.75 119.96 o 3 1 1 2242.65 1826.84 68.39 o 4 1 1 11177.09 10142.18 298.10 o 5 1 1 16238.22 15095.69 294.19 o 6 1 1 5778.04 5585.42 178.81 o 7 1 1 10821.14 10807.54 459.58 o 8 1 1 943.38 969.96 101.48 o 9 1 1 476.98 500.55 96.02 o 10 1 1 0.56 146.23 130.55 o 11 1 1 19.17 -4.25 220.73 o 1 2 1 7333.13 9532.75 158.34 o 2 2 1 939.60 1001.71 50.19 o 3 2 1 9307.68 8230.34 220.60 o 4 2 1 2658.44 2014.41 94.90 o 5 2 1 39465.41 35490.03 685.24 o 6 2 1 3524.29 3299.14 175.04 o 7 2 1 15966.28 15385.99 397.51 o 8 2 1 9.26 175.73 75.02 o 9 2 1 3848.27 4116.50 256.03 o 10 2 1 660.52 417.13 152.81 o 11 2 1 54.71 5.13 290.91 o 1 3 1 17827.28 18626.82 345.66 o 2 3 1 82880.95 85974.01 1380.18 o 3 3 1 39.07 39.28 19.79 o 4 3 1 9425.29 8867.66 180.96 o 5 3 1 67.45 3.96 35.75 o 6 3 1 11771.69 11382.19 362.10 o 7 3 1 820.18 670.65 81.18 o 8 3 1 5116.86 5218.14 227.09 o 9 3 1 248.68 137.87 125.37 o 10 3 1 84.61 276.22 143.92 o 1 4 1 4873.06 5465.38 140.17 o 2 4 1 58733.19 64007.09 1097.37 o 3 4 1 4648.50 5156.07 103.69 o 4 4 1 46311.82 43304.29 1221.57 o 5 4 1 5477.51 5384.11 123.55 o 6 4 1 6040.13 6037.73 374.08 o 7 4 1 5746.38 5355.39 214.14 o 8 4 1 6921.96 6740.20 326.44 o 9 4 1 1345.32 1582.19 151.39 o 10 4 1 1492.60 1790.68 254.16 o 11 4 1 116.28 118.51 201.50 o 1 5 1 388.98 596.57 40.43 o 2 5 1 967.05 1029.59 60.02 o 3 5 1 19662.07 21013.48 363.05 o 4 5 1 4772.63 5454.03 118.77 o 5 5 1 3096.03 2690.08 116.42 o 6 5 1 277.80 296.17 62.57 o 7 5 1 8424.88 8600.14 280.34 o 8 5 1 260.92 230.32 86.26 o 9 5 1 825.21 984.67 169.89 o 10 5 1 136.88 426.85 169.24 o 1 6 1 1780.94 2484.86 112.75 o 2 6 1 13472.57 15077.19 260.95 o 3 6 1 7250.04 8523.16 155.07 o 4 6 1 23698.20 24123.89 460.22 o 5 6 1 14380.72 14361.32 405.78 o 6 6 1 8756.07 8660.47 333.86 o 7 6 1 10373.09 10339.27 339.88 o 8 6 1 8825.23 8752.84 316.00 o 9 6 1 2761.61 3109.72 208.58 o 10 6 1 274.24 333.29 182.35 o 1 7 1 837.12 1190.49 51.75 o 2 7 1 2836.24 3122.70 77.13 o 3 7 1 50.88 88.54 36.22 o 4 7 1 6341.63 6390.28 194.26 o 5 7 1 7.82 -16.70 55.95 o 6 7 1 6643.51 6267.57 238.27 o 7 7 1 0.44 86.90 79.20 o 8 7 1 6051.89 5754.67 278.65 o 9 7 1 37.91 -40.16 116.73 o 10 7 1 459.87 504.63 234.12 o 1 8 1 9579.30 11474.11 234.22 o 2 8 1 4390.55 5225.56 143.46 o 3 8 1 11614.17 13114.12 242.95 o 4 8 1 2239.97 2552.93 93.66 o 5 8 1 25798.85 27130.02 1026.88 o 6 8 1 5147.43 4742.17 193.73 o 7 8 1 7109.51 7353.43 269.73 o 8 8 1 1034.60 1072.51 138.80 o 9 8 1 3977.30 4026.56 263.82 o 10 8 1 40.66 -191.40 198.57 o 1 9 1 6467.99 8224.81 184.59 o 2 9 1 52.97 233.60 53.62 o 3 9 1 7332.76 7665.63 257.51 o 4 9 1 4396.97 4662.11 213.99 o 5 9 1 6675.20 6384.92 243.07 o 6 9 1 633.32 579.21 164.62 o 7 9 1 11257.80 10782.20 370.41 o 8 9 1 685.12 727.63 133.26 o 9 9 1 1084.58 1223.55 186.61 o 10 9 1 1265.85 590.46 473.30 o 1 10 1 5949.54 7254.67 177.65 o 2 10 1 9055.53 9953.62 226.02 o 3 10 1 1.10 100.20 55.88 o 4 10 1 14482.91 15248.41 391.07 o 5 10 1 477.86 773.49 88.14 o 6 10 1 23614.04 22904.99 1022.73 o 7 10 1 840.96 681.24 177.54 o 8 10 1 3331.92 3980.28 299.30 o 9 10 1 85.79 239.86 306.21 o 10 10 1 792.98 745.06 295.19 o 1 11 1 1942.19 2462.29 87.91 o 2 11 1 2151.11 2237.36 104.10 o 3 11 1 6785.39 7411.20 279.52 o 4 11 1 3952.63 3777.03 167.87 o 5 11 1 4828.39 4741.21 500.23 o 6 11 1 3568.36 3739.81 221.65 o 7 11 1 3485.00 3166.73 224.93 o 8 11 1 874.96 912.14 209.65 o 9 11 1 230.30 237.45 247.64 o 1 12 1 1528.39 1746.80 103.09 o 2 12 1 714.92 870.39 80.50 o 3 12 1 7950.56 7661.37 252.04 o 4 12 1 94.80 73.59 77.45 o 5 12 1 32998.90 29599.79 2872.87 o 6 12 1 385.98 515.15 133.90 o 7 12 1 6787.91 7510.79 664.25 o 8 12 1 59.17 -154.52 154.52 o 9 12 1 3143.88 3426.99 377.45 o 1 13 1 192.78 305.06 74.60 o 2 13 1 751.79 859.63 97.65 o 3 13 1 5262.05 5449.56 389.22 o 4 13 1 6301.46 6437.24 241.04 o 5 13 1 1080.81 1091.17 289.35 o 6 13 1 2568.82 2628.29 186.85 o 7 13 1 685.03 877.07 182.84 o 8 13 1 783.39 782.29 382.33 o 9 13 1 404.03 927.12 402.32 o 1 14 1 3807.84 3576.10 191.84 o 2 14 1 3474.68 4085.98 298.11 o 3 14 1 2859.25 2620.55 189.25 o 4 14 1 22019.57 22575.05 1206.53 o 5 14 1 1392.15 1280.08 144.38 o 6 14 1 5903.48 6371.83 327.32 o 7 14 1 531.04 631.98 319.82 o 8 14 1 5149.38 4856.13 461.36 o 1 15 1 46.88 5.81 97.99 o 2 15 1 9.96 -9.74 96.19 o 3 15 1 7139.81 7132.69 308.57 o 4 15 1 1837.16 1644.24 155.29 o 5 15 1 2727.74 2974.35 214.81 o 6 15 1 1043.99 695.56 192.92 o 7 15 1 5254.39 5739.76 455.21 o 8 15 1 297.09 387.45 351.71 o 1 16 1 1398.84 1708.91 201.83 o 2 16 1 2537.67 2708.81 192.82 o 3 16 1 7220.59 7496.17 331.23 o 4 16 1 916.82 1002.03 176.79 o 5 16 1 6855.41 7529.05 482.24 o 6 16 1 5304.10 5519.35 366.65 o 7 16 1 3617.44 3615.02 370.08 o 1 17 1 622.67 617.43 121.88 o 2 17 1 5218.80 5403.92 357.38 o 3 17 1 1071.59 719.57 161.75 o 4 17 1 3175.00 3908.26 254.01 o 5 17 1 14.99 -19.68 162.39 o 6 17 1 4185.11 4378.52 1517.85 o 7 17 1 35.51 424.44 279.57 o 1 18 1 2303.13 2254.23 230.13 o 2 18 1 777.56 1063.34 235.23 o 3 18 1 5005.66 4451.95 270.87 o 4 18 1 2892.93 3402.51 344.12 o 5 18 1 6050.13 6374.31 448.31 o 6 18 1 5455.98 5038.04 419.81 o 1 19 1 2109.27 2124.27 367.81 o 2 19 1 33.92 405.53 182.19 o 3 19 1 4483.74 4462.23 312.58 o 4 19 1 832.05 575.80 209.52 o 5 19 1 3572.81 2747.31 419.33 o 6 19 1 191.18 162.78 244.50 o 1 20 1 1570.68 1563.50 211.49 o 2 20 1 1626.74 1217.37 194.39 o 3 20 1 2.35 102.70 205.23 o 4 20 1 6192.06 6367.67 686.32 o 5 20 1 1629.84 1461.73 335.61 o 1 21 1 3.02 146.45 213.65 o 2 21 1 374.77 906.53 226.90 o 3 21 1 2313.38 2096.59 359.18 o 4 21 1 1129.95 877.41 335.93 o 1 22 1 1085.78 919.81 247.39 o 2 22 1 1134.40 756.21 293.32 o 2 0 2 9782.65 8116.46 319.70 o 4 0 2 1644.08 1958.85 98.71 o 6 0 2 48.34 144.60 178.62 o 8 0 2 42.77 -2.31 175.48 o 10 0 2 53.74 -14.98 136.76 o 1 1 2 90176.70 79504.15 2054.99 o 2 1 2 9507.68 8674.32 215.14 o 3 1 2 326.96 198.31 24.50 o 4 1 2 7438.14 6972.29 156.26 o 5 1 2 3339.01 3281.08 108.02 o 6 1 2 146.09 80.63 102.03 o 7 1 2 299.89 379.69 75.94 o 8 1 2 5441.89 5363.91 277.94 o 9 1 2 4454.11 4562.34 177.69 o 10 1 2 2336.58 2605.18 225.32 o 11 1 2 2197.01 1951.98 435.66 o 0 2 2 1132.96 999.82 83.73 o 1 2 2 15301.29 16607.15 302.01 o 2 2 2 17862.07 18715.27 349.59 o 3 2 2 18818.63 18403.11 368.45 o 4 2 2 121.96 174.51 32.98 o 5 2 2 2069.43 1843.54 79.69 o 6 2 2 605.15 474.20 54.86 o 7 2 2 119.11 167.16 76.20 o 8 2 2 6.05 79.18 103.10 o 9 2 2 278.98 444.24 121.94 o 10 2 2 785.85 985.28 151.59 o 11 2 2 1906.93 2417.36 523.67 o 0 3 2 28767.38 28675.46 690.76 o 1 3 2 12897.55 13201.20 262.86 o 2 3 2 152238.56 147086.08 2436.46 o 3 3 2 1063.27 811.38 46.66 o 4 3 2 794.35 743.09 47.20 o 5 3 2 390.12 412.08 47.10 o 6 3 2 153.14 371.14 82.48 o 7 3 2 826.80 859.55 91.55 o 8 3 2 7396.00 7592.45 307.64 o 9 3 2 4411.48 4156.70 257.72 o 10 3 2 5109.86 6116.16 316.79 o 11 3 2 893.47 737.17 220.10 o 0 4 2 16425.93 17972.12 448.16 o 1 4 2 5411.51 6191.99 122.70 o 2 4 2 68555.27 82570.24 1314.83 o 3 4 2 1222.48 1115.93 39.99 o 4 4 2 5461.74 5430.54 134.61 o 5 4 2 999.42 1204.44 94.06 o 6 4 2 162.35 163.96 61.69 o 7 4 2 167.46 200.93 83.30 o 8 4 2 65.99 304.33 86.96 o 9 4 2 61.84 122.43 112.07 o 10 4 2 895.28 842.03 182.86 o 0 5 2 42.60 -21.56 36.01 o 1 5 2 26335.38 26329.30 486.50 o 2 5 2 1503.92 1389.90 45.56 o 3 5 2 75352.82 80970.24 1387.42 o 4 5 2 11368.42 12148.64 243.40 o 5 5 2 20.35 61.44 42.05 o 6 5 2 1018.84 1025.69 96.73 o 7 5 2 5626.03 6080.92 221.25 o 8 5 2 1263.90 925.39 139.97 o 9 5 2 7882.11 8588.25 344.43 o 10 5 2 20.78 199.00 164.10 o 0 6 2 2045.67 1125.73 104.97 o 1 6 2 6087.35 7257.57 193.89 o 2 6 2 10423.67 11480.70 219.33 o 3 6 2 34603.37 37658.16 612.25 o 4 6 2 4815.77 4877.46 111.94 o 5 6 2 88.18 103.53 47.55 o 6 6 2 184.30 362.13 67.92 o 7 6 2 325.87 323.98 101.51 o 8 6 2 706.07 768.29 146.24 o 9 6 2 118.91 297.70 126.71 o 10 6 2 322.85 390.56 213.50 o 0 7 2 36417.90 40712.75 1075.09 o 1 7 2 3467.58 4344.12 141.11 o 2 7 2 51130.24 58234.32 1089.67 o 3 7 2 433.53 478.39 41.48 o 4 7 2 3060.04 3062.31 97.72 o 5 7 2 96.78 24.31 54.06 o 6 7 2 1063.69 1086.44 116.46 o 7 7 2 1.22 -16.37 84.28 o 8 7 2 7573.01 8084.72 351.30 o 9 7 2 810.23 748.17 157.09 o 10 7 2 6480.14 6764.06 427.74 o 0 8 2 22959.40 27831.99 679.90 o 1 8 2 16395.50 20267.76 383.28 o 2 8 2 8068.08 9087.85 178.85 o 3 8 2 2675.84 2913.86 85.07 o 4 8 2 20.97 29.53 48.35 o 5 8 2 2870.12 3365.71 350.52 o 6 8 2 714.57 698.08 85.12 o 7 8 2 209.75 271.98 78.72 o 8 8 2 68.53 185.57 108.11 o 9 8 2 954.29 895.17 148.10 o 10 8 2 27.92 -160.06 163.56 o 0 9 2 16784.01 19742.40 576.59 o 1 9 2 43651.95 48991.31 867.77 o 2 9 2 9164.81 9939.40 193.06 o 3 9 2 10793.32 11455.49 216.14 o 4 9 2 29.67 82.06 50.27 o 5 9 2 208.94 356.64 98.74 o 6 9 2 136.89 192.96 99.72 o 7 9 2 1858.38 2243.21 322.96 o 8 9 2 1206.99 1476.16 185.36 o 9 9 2 3176.85 3291.15 281.52 o 10 9 2 1687.63 1134.76 252.83 o 0 10 2 30064.80 33733.62 1027.62 o 1 10 2 506.16 597.06 55.25 o 2 10 2 3396.68 3337.82 97.46 o 3 10 2 406.45 527.19 58.58 o 4 10 2 1087.78 1095.51 87.80 o 5 10 2 2891.81 2672.13 137.26 o 6 10 2 47.12 232.64 210.06 o 7 10 2 385.03 364.56 112.92 o 8 10 2 1264.68 843.89 184.36 o 9 10 2 8.61 -184.84 184.84 o 10 10 2 710.72 546.92 373.40 o 0 11 2 15436.99 15935.88 574.47 o 1 11 2 15083.63 15069.40 315.51 o 2 11 2 17929.20 19664.76 435.85 o 3 11 2 6175.73 6251.46 208.33 o 4 11 2 3320.77 3442.68 150.84 o 5 11 2 576.33 564.07 182.08 o 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