#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/00/2210009.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_2210009_Fobs loop_ _publ_author_name 'Xu, Ji-Yang' 'Contreras, Damacio S.' 'Fronczek, Frank R.' 'Chen, Banglin' _publ_section_title ; Poly[diaquabis(\m~2~-4,4'-bipyridine)bis(\m~3~-5,5'-dicarboxybiphenyl-2,2'-dicarboxylato)dicobalt(II) tetrahydrate] ; _journal_coeditor_code TK2057 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1906 _journal_page_last m1908 _journal_volume 62 _journal_year 2006 _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.250 _cell_angle_gamma 90.000 _cell_length_a 9.8770 _cell_length_b 11.3930 _cell_length_c 21.7630 _exptl_crystal_F_000 1228.00 _reflns_d_resolution_high 0.7581 _[local]_cod_data_source_file tk2057Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' BChen45' _shelx_refln_list_code 4 _shelx_f_calc_maximum 343.71 _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, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 51656.89 50991.56 1712.03 o 4 0 0 9659.59 9892.04 406.92 o 6 0 0 12593.36 13207.12 414.88 o 8 0 0 16465.20 17986.97 694.01 o 10 0 0 4309.95 3968.54 371.44 o 12 0 0 227.66 506.48 224.82 o 2 1 0 1024.08 1264.60 45.31 o 3 1 0 675.40 872.41 53.22 o 4 1 0 361.59 369.49 49.35 o 5 1 0 4193.12 4051.29 114.76 o 6 1 0 288.30 365.07 51.23 o 7 1 0 957.35 1020.15 67.15 o 8 1 0 127.17 90.37 168.16 o 9 1 0 1436.44 1289.50 154.04 o 10 1 0 298.58 343.75 98.11 o 11 1 0 69.82 371.39 103.73 o 12 1 0 88.82 130.98 109.33 o 0 2 0 5256.13 5335.56 281.30 o 1 2 0 6787.56 6078.73 211.42 o 2 2 0 1882.93 1608.71 106.62 o 3 2 0 5158.68 4821.12 124.16 o 4 2 0 1982.02 2028.11 113.50 o 5 2 0 37.18 107.61 61.18 o 6 2 0 0.16 -12.01 54.64 o 7 2 0 130.21 31.82 59.53 o 8 2 0 297.25 428.10 88.33 o 9 2 0 118.99 28.04 61.73 o 10 2 0 195.23 101.55 77.10 o 11 2 0 10.19 -99.84 99.84 o 12 2 0 65.73 -7.23 272.06 o 0 3 0 8733.78 7526.92 253.97 o 1 3 0 11721.40 11801.68 362.28 o 2 3 0 1911.64 2055.75 84.71 o 3 3 0 15.03 -10.24 30.18 o 4 3 0 51.63 -28.60 32.73 o 5 3 0 74.93 18.02 76.03 o 6 3 0 21.05 113.24 59.06 o 7 3 0 1640.08 1684.57 85.04 o 8 3 0 431.00 596.25 69.37 o 9 3 0 1393.53 1273.49 89.28 o 10 3 0 277.96 227.44 166.71 o 11 3 0 18.71 -110.98 135.19 o 12 3 0 2.05 173.77 217.22 o 0 4 0 274.71 396.89 35.09 o 1 4 0 12382.08 12087.79 304.98 o 2 4 0 1.68 -39.64 39.64 o 3 4 0 124.77 80.57 35.82 o 4 4 0 583.22 593.67 71.86 o 5 4 0 3007.20 3090.77 100.98 o 6 4 0 1116.45 1108.09 73.93 o 7 4 0 4150.93 4137.77 163.94 o 8 4 0 115.31 -10.93 97.57 o 9 4 0 1365.31 1267.75 101.74 o 10 4 0 30.21 -22.73 95.58 o 11 4 0 529.19 576.35 108.15 o 12 4 0 341.58 395.51 147.82 o 0 5 0 3039.98 3351.60 106.63 o 1 5 0 13370.03 14307.81 371.00 o 2 5 0 403.65 321.57 30.95 o 3 5 0 1179.84 1247.45 48.82 o 4 5 0 823.69 739.14 52.68 o 5 5 0 1989.32 2274.86 85.50 o 6 5 0 75.06 113.42 44.74 o 7 5 0 2648.86 2510.73 147.53 o 8 5 0 494.31 353.03 61.91 o 9 5 0 423.98 466.11 108.97 o 10 5 0 182.62 121.17 72.13 o 11 5 0 384.72 329.71 122.34 o 12 5 0 3.80 -18.10 232.78 o 0 6 0 156.19 190.75 31.04 o 1 6 0 63.57 48.40 23.42 o 2 6 0 2472.17 2296.32 60.77 o 3 6 0 45.62 85.08 34.75 o 4 6 0 944.36 979.25 58.45 o 5 6 0 107.90 55.54 42.36 o 6 6 0 3.50 3.58 45.14 o 7 6 0 151.55 105.54 99.56 o 8 6 0 86.04 45.14 52.37 o 9 6 0 60.56 80.70 69.04 o 10 6 0 9.19 177.06 108.25 o 11 6 0 191.01 493.78 142.96 o 0 7 0 3740.85 3933.53 186.63 o 1 7 0 1170.90 1152.16 87.97 o 2 7 0 300.85 317.27 34.46 o 3 7 0 1078.36 1221.49 87.25 o 4 7 0 35.90 124.03 33.28 o 5 7 0 3551.88 3447.44 118.59 o 6 7 0 898.52 829.44 80.91 o 7 7 0 3099.90 3248.73 125.72 o 8 7 0 7.62 -51.58 54.48 o 9 7 0 2273.10 2184.06 146.49 o 10 7 0 30.05 -14.48 86.64 o 11 7 0 1189.69 1277.95 253.42 o 0 8 0 6225.79 6545.50 278.55 o 1 8 0 2466.32 2650.28 66.37 o 2 8 0 871.44 934.67 42.45 o 3 8 0 29.64 77.39 35.46 o 4 8 0 12.53 77.59 37.02 o 5 8 0 28.53 44.93 37.08 o 6 8 0 1107.82 1180.36 70.23 o 7 8 0 673.55 605.39 95.94 o 8 8 0 97.45 169.63 101.37 o 9 8 0 1163.79 1154.21 128.90 o 10 8 0 485.00 538.72 105.96 o 0 9 0 828.15 883.35 60.82 o 1 9 0 371.87 361.22 33.95 o 2 9 0 18.51 85.60 29.19 o 3 9 0 193.35 223.52 34.96 o 4 9 0 1.86 35.02 35.69 o 5 9 0 155.31 65.88 40.57 o 6 9 0 338.28 417.20 97.20 o 7 9 0 283.92 318.42 57.83 o 8 9 0 83.55 137.57 72.04 o 9 9 0 262.49 240.18 123.03 o 10 9 0 401.52 281.66 181.74 o 0 10 0 160.56 259.94 50.32 o 1 10 0 88.37 88.73 28.76 o 2 10 0 579.86 552.57 38.63 o 3 10 0 11.69 -13.62 29.47 o 4 10 0 98.98 155.94 36.27 o 5 10 0 1336.90 1370.04 71.49 o 6 10 0 4.52 77.60 52.76 o 7 10 0 21.28 3.07 75.66 o 8 10 0 87.39 482.22 164.00 o 9 10 0 35.13 0.00 36.20 o 0 11 0 13404.89 13041.68 590.83 o 1 11 0 121.96 133.59 31.86 o 2 11 0 3131.59 2941.12 178.84 o 3 11 0 61.18 122.73 39.82 o 4 11 0 960.73 775.02 47.87 o 5 11 0 9.18 -7.24 54.67 o 6 11 0 1313.45 1342.76 180.65 o 7 11 0 19.59 3.62 157.48 o 8 11 0 3005.54 2440.06 321.12 o 0 12 0 2192.59 2185.56 129.24 o 1 12 0 1038.09 960.10 56.11 o 2 12 0 875.10 880.16 101.55 o 3 12 0 0.99 -18.08 56.62 o 4 12 0 140.79 65.16 58.29 o 5 12 0 42.67 -3.62 62.27 o 6 12 0 580.34 536.52 167.26 o 7 12 0 235.46 448.55 145.17 o 0 13 0 11.79 104.63 65.16 o 1 13 0 16.97 39.82 47.06 o 2 13 0 83.15 181.74 58.29 o 3 13 0 21.86 -18.10 51.05 o 4 13 0 39.85 -39.82 83.63 o 5 13 0 84.86 86.89 68.42 o 6 13 0 76.29 -86.89 86.89 o 0 14 0 154.30 277.68 82.18 o 1 14 0 388.51 242.92 54.30 o 2 14 0 130.69 256.32 53.94 o 3 14 0 21.37 -36.20 54.30 o 4 14 0 849.30 710.30 147.71 o -11 0 1 222.50 275.86 191.87 o -9 0 1 2519.08 2487.85 162.19 o -7 0 1 694.42 723.33 93.77 o -5 0 1 2807.54 2542.16 121.28 o -3 0 1 11186.47 11625.79 402.21 o 3 0 1 16377.84 15692.80 557.88 o 5 0 1 217.11 220.84 71.68 o 7 0 1 985.53 865.61 99.20 o 9 0 1 373.02 550.64 93.04 o 11 0 1 30.99 97.39 104.63 o -12 1 1 4.60 -131.78 131.78 o -11 1 1 294.07 402.28 307.54 o -10 1 1 100.06 260.20 93.94 o -9 1 1 1443.59 1197.88 104.41 o -8 1 1 2916.97 3027.21 125.25 o -7 1 1 120.34 160.83 92.32 o -6 1 1 2199.14 2117.34 181.74 o -5 1 1 130.17 153.73 53.89 o -4 1 1 3310.71 3274.18 99.05 o -3 1 1 978.13 984.65 53.36 o -2 1 1 2834.62 2031.89 66.36 o 2 1 1 282.75 364.92 31.69 o 3 1 1 1314.36 1597.60 62.81 o 4 1 1 32.49 -34.91 40.76 o 5 1 1 262.50 255.05 41.65 o 6 1 1 555.06 533.08 58.54 o 7 1 1 3140.61 3078.98 177.57 o 8 1 1 449.23 442.24 72.80 o 9 1 1 323.44 523.03 228.98 o 10 1 1 364.20 392.22 76.37 o 11 1 1 18.41 61.66 203.10 o 12 1 1 38.71 -172.07 296.50 o -12 2 1 240.43 179.67 99.55 o -11 2 1 1.95 64.27 113.42 o -10 2 1 33.15 104.15 66.98 o -9 2 1 278.92 344.18 71.14 o -8 2 1 1507.64 1370.84 92.84 o -7 2 1 593.65 703.78 71.93 o -6 2 1 9146.73 9321.43 250.51 o -5 2 1 188.32 193.79 40.88 o -4 2 1 309.35 187.04 32.86 o -3 2 1 5.65 19.05 28.70 o -2 2 1 349.33 440.81 70.78 o -1 2 1 216.97 97.66 19.33 o 0 2 1 9258.26 9764.24 241.22 o 1 2 1 20002.39 18113.19 490.80 o 2 2 1 410.07 548.59 73.67 o 3 2 1 221.58 165.70 39.46 o 4 2 1 49.74 40.84 81.09 o 5 2 1 2337.62 2343.44 70.00 o 6 2 1 499.59 561.37 49.91 o 7 2 1 1012.24 973.85 70.20 o 8 2 1 627.06 720.76 68.37 o 9 2 1 744.78 954.12 108.61 o 10 2 1 710.77 630.98 95.08 o 11 2 1 21.82 -48.17 118.37 o 12 2 1 191.31 326.06 136.51 o -12 3 1 10.52 -33.48 96.97 o -11 3 1 231.24 484.89 112.77 o -10 3 1 1.55 115.85 119.11 o -9 3 1 578.53 586.30 81.13 o -8 3 1 567.29 696.31 72.95 o -7 3 1 127.75 222.93 62.54 o -6 3 1 1381.99 1481.81 67.76 o -5 3 1 243.13 375.13 52.72 o -4 3 1 1757.87 1863.17 119.47 o -3 3 1 586.55 655.23 51.73 o -2 3 1 671.97 841.16 39.55 o -1 3 1 5498.89 6042.99 179.84 o 0 3 1 3150.70 3304.51 80.52 o 1 3 1 2881.09 2739.84 80.04 o 2 3 1 397.69 666.13 40.30 o 3 3 1 2356.70 2370.05 90.00 o 4 3 1 1601.63 1467.37 89.96 o 5 3 1 46.95 167.59 81.46 o 6 3 1 379.79 383.67 52.16 o 7 3 1 805.70 711.71 113.31 o 8 3 1 143.96 113.60 67.26 o 9 3 1 426.29 378.26 66.94 o 10 3 1 39.01 -25.93 78.54 o 11 3 1 8.94 -97.47 97.47 o 12 3 1 514.90 694.37 257.04 o -12 4 1 12.54 19.29 110.92 o -11 4 1 22.68 64.25 109.37 o -10 4 1 243.00 313.55 96.02 o -9 4 1 67.21 57.97 159.11 o -8 4 1 491.86 596.84 70.35 o -7 4 1 2507.01 2729.45 104.45 o -6 4 1 4.79 0.27 135.94 o -5 4 1 250.17 246.23 86.34 o -4 4 1 124.15 143.47 35.55 o -3 4 1 83.82 40.36 33.24 o -2 4 1 361.62 340.32 31.96 o -1 4 1 105.00 181.35 27.74 o 0 4 1 120.01 78.58 23.81 o 1 4 1 4963.84 5204.52 122.75 o 2 4 1 210.43 130.68 33.25 o 3 4 1 204.22 188.25 38.40 o 4 4 1 221.13 225.24 35.54 o 5 4 1 121.17 166.44 51.32 o 6 4 1 23.79 51.23 41.45 o 7 4 1 247.22 357.67 128.70 o 8 4 1 1.07 45.75 58.86 o 9 4 1 342.76 404.28 66.34 o 10 4 1 183.39 194.35 181.74 o 11 4 1 0.26 16.37 118.60 o 12 4 1 19.20 25.51 138.81 o -12 5 1 43.31 219.98 129.06 o -11 5 1 505.01 581.38 158.57 o -10 5 1 422.11 428.28 116.93 o -9 5 1 2185.89 2136.54 154.04 o -8 5 1 164.95 178.59 140.65 o -7 5 1 6674.89 7018.43 334.88 o -6 5 1 14.65 -13.09 41.62 o -5 5 1 5521.25 5446.76 178.87 o -4 5 1 314.35 363.15 41.45 o -3 5 1 1010.70 1103.88 41.32 o -2 5 1 1037.99 1088.61 37.85 o -1 5 1 5651.88 6525.10 177.07 o 0 5 1 1.89 -40.01 41.81 o 1 5 1 42094.11 42263.52 968.92 o 2 5 1 1671.22 1692.89 53.18 o 3 5 1 11016.94 11093.41 295.80 o 4 5 1 8.91 -30.63 97.93 o 5 5 1 5807.06 6267.44 187.20 o 6 5 1 106.57 162.08 118.93 o 7 5 1 3112.98 2888.87 127.80 o 8 5 1 1.59 90.01 64.19 o 9 5 1 1703.42 1836.95 125.86 o 10 5 1 10.87 -89.48 89.48 o 11 5 1 1185.99 998.22 154.80 o 12 5 1 3.67 33.71 140.09 o -11 6 1 422.08 205.21 243.10 o -10 6 1 108.07 200.36 87.03 o -9 6 1 1539.28 1508.28 134.40 o -8 6 1 3.38 -31.50 68.43 o -7 6 1 3323.80 3362.78 135.53 o -6 6 1 1242.89 1228.79 78.57 o -5 6 1 3226.84 3271.68 118.47 o -4 6 1 1.72 -2.20 64.80 o -3 6 1 67.29 118.99 35.29 o -2 6 1 120.09 98.92 26.53 o -1 6 1 5517.77 5150.15 133.90 o 0 6 1 2.35 18.07 36.02 o 1 6 1 1242.10 1255.27 38.56 o 2 6 1 1132.07 1170.92 40.38 o 3 6 1 4446.05 4159.05 105.97 o 4 6 1 69.40 107.88 56.18 o 5 6 1 2585.34 2683.71 96.89 o 6 6 1 234.67 293.22 64.98 o 7 6 1 1363.33 1274.12 84.55 o 8 6 1 173.52 191.43 82.72 o 9 6 1 367.10 551.03 127.43 o 10 6 1 110.90 85.82 79.84 o 11 6 1 427.43 365.10 136.56 o -11 7 1 127.85 366.50 271.34 o -10 7 1 109.00 80.87 193.32 o -9 7 1 389.41 258.73 71.45 o -8 7 1 154.90 253.52 64.04 o -7 7 1 1076.81 924.55 77.53 o -6 7 1 698.75 735.60 58.66 o -5 7 1 3.65 -3.62 45.66 o -4 7 1 322.87 387.92 39.06 o -3 7 1 36.69 31.69 32.38 o -2 7 1 2112.99 2117.35 63.41 o -1 7 1 5.24 -14.48 32.22 o 0 7 1 293.07 273.52 30.95 o 1 7 1 2550.08 2459.82 60.58 o 2 7 1 169.17 172.74 106.80 o 3 7 1 125.68 103.41 32.28 o 4 7 1 2330.98 2471.07 83.99 o 5 7 1 29.28 27.03 50.32 o 6 7 1 188.04 211.36 49.68 o 7 7 1 545.36 486.82 71.68 o 8 7 1 10.63 -67.56 75.84 o 9 7 1 1.13 -80.73 80.73 o 10 7 1 58.39 216.78 231.88 o 11 7 1 66.94 -55.99 102.71 o -10 8 1 19.84 98.37 117.93 o -9 8 1 13.18 -67.59 67.59 o -8 8 1 262.36 69.92 84.90 o -7 8 1 53.91 151.64 51.12 o -6 8 1 2316.12 2527.17 185.36 o -5 8 1 732.39 722.20 50.03 o -4 8 1 503.68 407.21 50.83 o -3 8 1 1205.27 1173.78 47.79 o -2 8 1 1351.78 1479.28 46.71 o -1 8 1 762.01 810.63 39.64 o 0 8 1 1041.53 1127.22 43.45 o 1 8 1 145.83 208.98 47.24 o 2 8 1 898.59 859.19 38.16 o 3 8 1 189.59 217.17 40.37 o 4 8 1 4721.93 4833.61 151.69 o 5 8 1 453.80 561.60 63.72 o 6 8 1 28.55 -41.78 41.78 o 7 8 1 1.05 116.56 121.28 o 8 8 1 60.23 -64.20 71.79 o 9 8 1 771.10 956.81 143.77 o 10 8 1 10.16 -30.55 120.71 o -10 9 1 238.65 271.88 249.80 o -9 9 1 1.67 32.58 126.71 o -8 9 1 1436.46 1316.18 124.21 o -7 9 1 10.23 63.49 57.47 o -6 9 1 4111.20 4471.73 269.53 o -5 9 1 19.12 46.81 75.66 o -4 9 1 722.25 657.72 48.73 o -3 9 1 23.45 20.87 34.21 o -2 9 1 1451.06 1617.31 51.90 o -1 9 1 80.84 115.66 76.21 o 0 9 1 4348.55 4493.61 128.40 o 1 9 1 1018.92 1004.47 155.13 o 2 9 1 1230.71 1382.67 77.47 o 3 9 1 45.14 54.18 41.45 o 4 9 1 51.68 -29.36 29.36 o 5 9 1 1617.60 1600.73 188.98 o 6 9 1 947.93 879.06 65.13 o 7 9 1 2.29 -19.73 59.55 o 8 9 1 433.32 457.58 124.90 o 9 9 1 159.78 159.90 108.19 o 10 9 1 771.70 366.01 253.42 o -9 10 1 26.47 242.92 136.85 o -8 10 1 287.13 361.67 180.65 o -7 10 1 6.34 -8.71 54.84 o -6 10 1 2231.25 2315.28 110.30 o -5 10 1 160.33 267.93 59.55 o -4 10 1 689.75 779.25 188.98 o -3 10 1 93.03 81.71 27.65 o -2 10 1 512.45 530.91 33.86 o -1 10 1 270.19 341.03 40.19 o 0 10 1 2810.56 2951.97 104.63 o 1 10 1 87.74 74.87 50.32 o 2 10 1 151.67 185.84 61.73 o 3 10 1 90.90 175.00 27.88 o 4 10 1 531.33 603.57 49.08 o 5 10 1 782.15 830.05 73.85 o 6 10 1 964.27 935.61 137.03 o 7 10 1 155.34 252.14 81.63 o 8 10 1 137.26 398.95 163.64 o 9 10 1 154.97 308.81 183.91 o -8 11 1 250.06 391.71 109.69 o -7 11 1 39.90 -122.73 152.05 o -6 11 1 397.85 159.65 154.95 o -5 11 1 24.81 -70.88 77.47 o -4 11 1 4.34 19.75 30.39 o -3 11 1 98.52 108.63 63.17 o -2 11 1 986.03 882.93 49.05 o -1 11 1 4.00 3.62 36.56 o 0 11 1 755.96 796.46 47.43 o 1 11 1 28.42 139.53 32.96 o 2 11 1 0.43 -56.38 75.66 o 3 11 1 48.73 -33.98 33.98 o 4 11 1 21.45 48.23 79.83 o 5 11 1 23.40 90.78 74.75 o 6 11 1 136.18 85.58 79.00 o 7 11 1 43.95 32.58 156.03 o 8 11 1 15.42 130.69 134.67 o -7 12 1 94.60 181.74 181.74 o -6 12 1 112.29 47.06 141.19 o -5 12 1 10.51 68.79 68.79 o -4 12 1 545.64 525.66 82.90 o -3 12 1 47.97 0.74 46.20 o -2 12 1 175.28 159.65 57.92 o -1 12 1 453.29 387.01 49.60 o 0 12 1 984.75 1091.15 63.72 o 1 12 1 137.94 231.70 36.56 o 2 12 1 234.22 189.90 32.73 o 3 12 1 23.70 -38.96 38.96 o 4 12 1 446.60 341.03 73.49 o 5 12 1 15.26 47.06 68.42 o 6 12 1 94.28 368.54 147.71 o 7 12 1 362.71 366.01 181.74 o -6 13 1 531.61 438.42 83.27 o -5 13 1 55.88 72.04 65.16 o -4 13 1 125.45 147.71 58.65 o -3 13 1 5.69 14.48 50.68 o -2 13 1 7.54 14.48 47.06 o -1 13 1 689.41 682.06 65.89 o 0 13 1 537.44 675.54 72.04 o 1 13 1 858.08 956.48 70.60 o 2 13 1 487.81 582.14 78.56 o 3 13 1 12.34 -94.49 94.49 o 4 13 1 474.51 332.34 72.41 o 5 13 1 20.49 0.00 36.20 o 6 13 1 26.44 -75.66 75.66 o -4 14 1 3.94 -7.24 112.95 o -3 14 1 34.05 191.51 114.76 o -2 14 1 95.27 246.54 102.09 o 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