#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/06/2200632.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_2200632_Fobs loop_ _publ_author_name 'Carballo, Rosa' 'Covelo, Berta' 'Garc\'ia-Mart\'inez, Emilia' 'V\'azquez-L\'opez, Ezequiel M.' _publ_section_title ; Bis(acetato-O)diaqua(2,2'-bipyridyl-N,N')cobalt(II) (OC-13): a two-dimensional material ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m597 _journal_page_last m599 _journal_volume 57 _journal_year 2001 _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 92.890 _cell_angle_gamma 90.000 _cell_length_a 15.4398 _cell_length_b 12.8818 _cell_length_c 8.1537 _exptl_crystal_F_000 764.00 _reflns_d_resolution_high 0.7563 _[local]_cod_data_source_file cf6129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RC19704s in Cc C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 318.80 _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 48793.98 44534.39 225.64 o 4 0 0 10524.20 11653.54 134.28 o 6 0 0 1399.76 1307.95 28.12 o 8 0 0 23.68 15.59 5.28 o 10 0 0 4387.11 3956.81 47.09 o 12 0 0 3941.03 4203.87 56.56 o 14 0 0 1038.70 1045.15 31.45 o 16 0 0 89.77 77.99 15.98 o 18 0 0 84.35 123.28 28.23 o 1 1 0 78.89 68.87 2.35 o 3 1 0 926.36 981.10 11.96 o 5 1 0 10158.34 10797.81 51.58 o 7 1 0 220.01 292.28 6.64 o 9 1 0 5570.52 5889.71 32.98 o 11 1 0 531.04 512.38 15.16 o 13 1 0 20.50 26.85 7.44 o 15 1 0 31.25 22.67 8.42 o 17 1 0 63.52 63.07 13.22 o 19 1 0 16.58 11.33 15.40 o 0 2 0 674.05 741.16 18.03 o 2 2 0 13548.48 13794.75 166.63 o 4 2 0 8791.22 9463.38 80.49 o 6 2 0 4331.54 4494.57 58.81 o 8 2 0 3674.98 3679.29 49.39 o 10 2 0 718.26 733.71 12.92 o 12 2 0 1090.83 1202.42 26.57 o 14 2 0 1464.01 1496.54 28.76 o 16 2 0 812.39 749.41 30.17 o 18 2 0 402.16 385.97 31.27 o 1 3 0 17958.36 16594.66 102.61 o 3 3 0 420.05 397.64 11.68 o 5 3 0 27.50 22.71 5.01 o 7 3 0 95.62 102.95 6.52 o 9 3 0 1014.89 1032.60 21.50 o 11 3 0 614.57 601.32 18.53 o 13 3 0 9.51 11.07 7.77 o 15 3 0 1.23 11.33 9.92 o 17 3 0 55.63 59.64 13.51 o 19 3 0 60.94 67.82 20.18 o 0 4 0 14.70 26.80 5.58 o 2 4 0 4750.22 4825.92 38.93 o 4 4 0 17761.75 18575.94 96.96 o 6 4 0 9778.97 10529.85 63.84 o 8 4 0 719.89 661.40 16.91 o 10 4 0 40.34 48.09 7.89 o 12 4 0 154.22 165.99 12.04 o 14 4 0 321.62 332.64 26.13 o 16 4 0 757.12 733.19 30.77 o 18 4 0 404.74 420.30 26.10 o 1 5 0 1468.94 1544.61 22.57 o 3 5 0 5633.47 5573.31 97.81 o 5 5 0 6521.21 6738.47 57.49 o 7 5 0 1019.76 990.93 23.67 o 9 5 0 169.06 191.73 11.02 o 11 5 0 6.68 11.28 9.09 o 13 5 0 223.63 238.11 17.38 o 15 5 0 844.17 860.79 52.92 o 17 5 0 226.67 224.26 20.11 o 19 5 0 69.39 83.82 16.75 o 0 6 0 3813.55 4031.97 48.81 o 2 6 0 3497.83 3225.68 37.06 o 4 6 0 4328.22 4563.32 94.30 o 6 6 0 365.37 460.38 16.66 o 8 6 0 392.81 338.48 16.10 o 10 6 0 1040.66 1009.38 27.89 o 12 6 0 11.05 16.17 9.51 o 14 6 0 95.22 88.69 13.82 o 16 6 0 356.53 332.83 30.45 o 18 6 0 118.92 101.72 16.80 o 1 7 0 7638.63 7764.67 99.43 o 3 7 0 2978.17 2882.66 48.73 o 5 7 0 505.61 439.39 16.42 o 7 7 0 1669.56 1683.55 70.91 o 9 7 0 249.38 235.81 21.50 o 11 7 0 466.50 493.36 28.31 o 13 7 0 1461.79 1432.47 67.00 o 15 7 0 425.06 415.04 29.93 o 17 7 0 295.42 302.30 28.40 o 0 8 0 131.91 125.54 11.47 o 2 8 0 1196.11 1079.89 24.65 o 4 8 0 295.87 235.80 13.07 o 6 8 0 13.86 29.02 9.89 o 8 8 0 70.86 69.38 10.55 o 10 8 0 169.09 149.39 20.44 o 12 8 0 809.03 820.72 43.09 o 14 8 0 215.30 188.73 27.57 o 16 8 0 14.92 15.05 17.17 o 18 8 0 31.94 20.58 28.67 o 1 9 0 7581.71 7011.39 72.48 o 3 9 0 3550.28 3259.53 92.55 o 5 9 0 2294.58 2490.38 62.67 o 7 9 0 251.45 272.74 15.98 o 9 9 0 49.86 59.38 11.24 o 11 9 0 416.72 422.61 28.55 o 13 9 0 605.67 670.42 36.74 o 15 9 0 347.77 364.64 63.88 o 17 9 0 68.41 50.66 22.70 o 0 10 0 4699.24 4325.08 65.28 o 2 10 0 546.57 545.43 25.13 o 4 10 0 232.53 215.08 14.01 o 6 10 0 103.32 105.98 11.36 o 8 10 0 100.30 79.38 13.48 o 10 10 0 1.41 10.41 13.46 o 12 10 0 99.73 100.74 18.24 o 14 10 0 50.72 58.17 21.10 o 16 10 0 10.35 11.13 17.93 o 1 11 0 685.98 638.52 22.44 o 3 11 0 2293.09 2187.54 35.52 o 5 11 0 1274.82 1235.14 32.66 o 7 11 0 625.35 614.49 36.24 o 9 11 0 1057.52 1078.32 91.36 o 11 11 0 573.79 599.03 61.02 o 13 11 0 153.98 169.62 34.60 o 15 11 0 176.67 194.18 26.30 o 0 12 0 609.46 576.37 26.93 o 2 12 0 407.50 378.70 16.09 o 4 12 0 37.93 33.78 8.17 o 6 12 0 15.85 9.57 9.49 o 8 12 0 58.50 70.63 15.75 o 10 12 0 0.10 11.85 16.06 o 12 12 0 59.48 50.51 35.88 o 14 12 0 2.88 25.57 18.41 o 1 13 0 1798.85 1878.02 53.72 o 3 13 0 1113.30 1161.61 42.50 o 5 13 0 407.47 384.17 26.43 o 7 13 0 355.47 332.82 37.81 o 9 13 0 222.01 206.72 33.50 o 11 13 0 140.06 151.42 30.86 o 0 14 0 282.28 294.74 33.06 o 2 14 0 136.96 132.45 17.15 o 4 14 0 105.46 90.14 16.01 o 6 14 0 46.92 34.03 20.66 o 8 14 0 32.13 44.05 23.30 o 10 14 0 58.03 31.13 22.69 o 1 15 0 416.60 400.81 28.41 o 3 15 0 471.49 444.84 29.72 o 5 15 0 307.29 312.42 38.78 o 7 15 0 67.37 67.62 24.44 o 0 16 0 405.38 397.53 43.00 o 2 16 0 232.84 209.38 23.76 o 4 16 0 89.19 90.22 27.35 o 6 16 0 125.75 141.48 32.62 o 1 17 0 475.71 490.52 34.48 o -19 1 1 129.72 109.85 20.67 o -17 1 1 306.62 308.50 26.50 o -15 1 1 1058.52 1039.41 33.11 o -13 1 1 2380.32 2380.45 37.70 o -11 1 1 2948.53 3008.25 33.96 o -9 1 1 1992.21 2190.76 30.05 o -7 1 1 2059.45 2045.45 19.15 o -5 1 1 594.34 534.08 9.40 o -3 1 1 1830.17 1901.37 18.37 o -1 1 1 18850.73 16942.04 660.75 o 1 1 1 20495.80 20377.08 92.08 o 3 1 1 31479.10 32149.68 752.46 o 5 1 1 11630.60 12158.87 98.82 o 7 1 1 1001.69 960.19 16.50 o 9 1 1 1424.73 1525.24 23.29 o 11 1 1 2547.44 2750.38 35.16 o 13 1 1 1466.50 1405.71 30.72 o 15 1 1 238.14 230.37 13.60 o 17 1 1 128.20 132.62 12.47 o 19 1 1 232.19 248.93 26.90 o -18 2 1 112.54 112.80 19.52 o -16 2 1 1.37 6.94 11.93 o -14 2 1 16.94 9.52 9.77 o -12 2 1 345.24 345.26 11.66 o -10 2 1 1437.60 1554.50 19.21 o -8 2 1 1128.55 1199.50 17.70 o -6 2 1 1.19 4.16 4.42 o -4 2 1 223.57 243.72 6.25 o -2 2 1 5255.40 5747.37 145.55 o 0 2 1 584.20 588.38 21.11 o 2 2 1 13872.50 14023.81 212.71 o 4 2 1 1584.01 1897.80 21.06 o 6 2 1 11.71 9.17 4.42 o 8 2 1 278.79 301.43 10.84 o 10 2 1 868.42 945.26 20.05 o 12 2 1 283.69 282.67 14.58 o 14 2 1 0.87 6.70 9.57 o 16 2 1 50.55 47.32 9.52 o 18 2 1 8.35 21.12 12.61 o -19 3 1 210.61 225.25 25.98 o -17 3 1 315.12 339.94 27.71 o -15 3 1 1133.84 1089.65 49.17 o -13 3 1 2551.20 2620.35 64.51 o -11 3 1 1729.83 1766.50 26.29 o -9 3 1 2325.66 2549.12 28.14 o -7 3 1 1163.68 1275.93 17.98 o -5 3 1 1802.51 1650.24 17.83 o -3 3 1 6966.50 7121.45 35.58 o -1 3 1 271.11 238.22 6.96 o 1 3 1 1669.77 1730.39 48.00 o 3 3 1 5000.23 4755.96 68.42 o 5 3 1 20439.78 21143.97 193.02 o 7 3 1 10675.51 12256.53 181.49 o 9 3 1 1079.03 1185.33 23.81 o 11 3 1 864.81 851.97 22.46 o 13 3 1 399.28 428.13 18.22 o 15 3 1 479.02 500.11 21.11 o 17 3 1 523.19 521.13 27.86 o 19 3 1 70.78 56.04 15.62 o -18 4 1 162.71 151.98 21.85 o -16 4 1 124.19 135.63 16.06 o -14 4 1 88.89 94.97 12.95 o -12 4 1 432.32 409.68 16.79 o -10 4 1 1062.73 1109.06 20.74 o -8 4 1 28.31 24.28 5.72 o -6 4 1 4174.79 4994.99 67.27 o -4 4 1 6727.71 7000.08 117.80 o -2 4 1 108.57 92.59 5.49 o 0 4 1 844.96 922.89 11.89 o 2 4 1 7042.38 7043.14 77.69 o 4 4 1 17670.11 18191.85 195.01 o 6 4 1 3476.42 3770.98 53.33 o 8 4 1 1497.16 1657.79 31.09 o 10 4 1 70.81 79.25 9.03 o 12 4 1 375.26 380.73 16.91 o 14 4 1 372.50 389.77 18.64 o 16 4 1 201.83 198.41 18.05 o 18 4 1 86.39 74.27 15.76 o -19 5 1 68.07 69.65 19.66 o -17 5 1 415.38 434.52 25.85 o -15 5 1 17.66 31.78 11.69 o -13 5 1 5.82 4.40 15.48 o -11 5 1 1395.29 1354.63 28.23 o -9 5 1 1562.62 1639.64 24.27 o -7 5 1 4025.05 4454.66 50.03 o -5 5 1 6037.91 5992.00 115.49 o -3 5 1 48.69 68.67 9.80 o -1 5 1 56.22 30.47 6.69 o 1 5 1 7864.48 7715.30 111.66 o 3 5 1 20792.18 23240.19 338.67 o 5 5 1 5189.82 5399.27 123.35 o 7 5 1 2530.96 2535.12 38.17 o 9 5 1 1848.75 1999.98 44.35 o 11 5 1 324.67 293.77 14.78 o 13 5 1 31.73 32.77 8.99 o 15 5 1 464.44 424.68 24.05 o 17 5 1 204.56 168.91 18.30 o 19 5 1 263.33 284.92 29.95 o -18 6 1 71.95 78.58 17.36 o -16 6 1 586.73 586.21 28.68 o -14 6 1 2542.41 2581.84 77.42 o -12 6 1 923.96 964.00 30.54 o -10 6 1 368.40 332.42 17.76 o -8 6 1 1493.47 1632.26 31.88 o -6 6 1 213.03 149.36 10.23 o -4 6 1 154.60 105.38 8.14 o -2 6 1 1357.99 1195.16 32.60 o 0 6 1 3458.02 3099.52 29.82 o 2 6 1 3277.52 3152.58 44.96 o 4 6 1 3596.93 3391.26 111.50 o 6 6 1 3546.13 3822.03 47.78 o 8 6 1 337.57 393.62 19.12 o 10 6 1 1158.17 1183.33 31.20 o 12 6 1 2379.22 2377.60 95.94 o 14 6 1 270.78 283.57 25.20 o 16 6 1 95.05 76.51 18.89 o 18 6 1 71.06 64.95 20.67 o -17 7 1 9.95 25.00 13.59 o -15 7 1 382.17 368.31 31.76 o -13 7 1 1263.24 1272.75 47.07 o -11 7 1 1055.08 1121.32 41.11 o -9 7 1 568.13 686.82 73.86 o -7 7 1 43.74 62.58 9.89 o -5 7 1 442.83 583.92 24.43 o -3 7 1 999.23 950.17 22.01 o -1 7 1 6276.60 6024.56 65.58 o 1 7 1 1881.44 1822.40 28.41 o 3 7 1 184.82 211.74 11.34 o 5 7 1 43.77 18.20 7.70 o 7 7 1 1709.67 1772.29 34.84 o 9 7 1 1924.13 2038.95 107.01 o 11 7 1 1066.73 1041.37 43.50 o 13 7 1 78.75 67.89 15.89 o 15 7 1 2.17 29.91 16.50 o 17 7 1 70.53 94.89 21.20 o -16 8 1 280.40 242.88 27.57 o -14 8 1 772.24 768.63 50.47 o -12 8 1 942.39 983.73 69.51 o -10 8 1 863.57 959.56 41.50 o -8 8 1 498.88 542.96 27.63 o -6 8 1 200.56 168.94 11.64 o -4 8 1 1054.68 1099.51 47.00 o -2 8 1 5115.16 5090.35 50.68 o 0 8 1 9283.48 8771.33 87.15 o 2 8 1 4362.42 4713.74 58.20 o 4 8 1 1145.66 1175.99 80.13 o 6 8 1 1886.57 1860.35 41.55 o 8 8 1 1993.12 2100.16 52.86 o 10 8 1 848.63 918.58 39.53 o 12 8 1 271.66 275.18 19.01 o 14 8 1 100.02 67.13 18.87 o 16 8 1 71.76 53.01 18.17 o -17 9 1 11.01 19.63 19.80 o -15 9 1 30.06 46.86 18.32 o -13 9 1 26.76 41.76 15.47 o -11 9 1 34.28 25.42 14.47 o -9 9 1 163.04 167.65 17.94 o -7 9 1 9.82 19.84 11.36 o -5 9 1 9.30 14.23 7.61 o -3 9 1 320.06 328.98 15.53 o -1 9 1 346.46 358.20 12.94 o 1 9 1 786.27 785.97 18.83 o 3 9 1 204.50 186.89 12.14 o 5 9 1 240.02 236.82 15.74 o 7 9 1 130.14 141.43 22.64 o 9 9 1 51.64 56.22 11.22 o 11 9 1 1.33 8.10 12.97 o 13 9 1 126.37 130.72 21.06 o 15 9 1 60.36 43.74 17.54 o 17 9 1 1.87 26.48 19.46 o -16 10 1 131.00 150.11 25.72 o -14 10 1 477.60 435.85 35.57 o -12 10 1 1256.04 1134.21 81.91 o -10 10 1 1133.76 1267.01 99.45 o -8 10 1 562.72 591.47 30.77 o -6 10 1 160.93 164.02 13.00 o -4 10 1 174.10 182.51 13.13 o -2 10 1 4228.80 4119.54 51.93 o 0 10 1 4168.37 3964.63 44.19 o 2 10 1 779.99 796.62 27.38 o 4 10 1 1724.55 1732.61 74.06 o 6 10 1 2184.69 2074.41 64.63 o 8 10 1 1860.31 2008.83 79.13 o 10 10 1 861.99 902.62 31.29 o 12 10 1 142.27 170.73 21.27 o 14 10 1 75.25 87.22 19.38 o 16 10 1 111.50 117.64 24.35 o -15 11 1 9.89 20.37 17.19 o -13 11 1 4.85 36.25 17.81 o -11 11 1 170.80 136.14 20.54 o -9 11 1 34.50 32.32 14.89 o -7 11 1 493.20 509.37 29.38 o -5 11 1 18.12 25.63 8.98 o -3 11 1 290.96 308.02 16.54 o -1 11 1 2.32 12.66 13.19 o 1 11 1 20.44 17.19 9.32 o 3 11 1 379.91 393.17 15.98 o 5 11 1 179.89 231.59 23.58 o 7 11 1 539.43 508.90 23.19 o 9 11 1 264.36 282.52 19.06 o 11 11 1 12.66 17.81 14.80 o 13 11 1 62.67 102.46 19.35 o 15 11 1 0.78 23.57 25.50 o -14 12 1 103.29 123.02 22.82 o -12 12 1 117.22 129.63 31.61 o -10 12 1 892.32 932.60 55.00 o -8 12 1 1557.23 1635.27 53.77 o -6 12 1 1239.74 1271.56 53.42 o -4 12 1 511.39 459.22 21.30 o -2 12 1 263.51 242.87 16.22 o 0 12 1 98.90 94.09 11.69 o 2 12 1 4031.63 3849.35 89.00 o 4 12 1 2936.78 3013.00 58.14 o 6 12 1 1684.28 1687.46 52.06 o 8 12 1 590.39 528.95 31.20 o 10 12 1 60.14 46.34 22.95 o 12 12 1 121.34 150.27 31.13 o -13 13 1 6.80 32.80 29.37 o -11 13 1 1.07 15.04 25.06 o -9 13 1 9.35 35.14 16.54 o -7 13 1 158.94 181.64 21.81 o -5 13 1 1.72 6.86 17.06 o -3 13 1 4.25 4.20 8.66 o -1 13 1 603.29 535.19 23.59 o 1 13 1 324.18 281.17 22.15 o 3 13 1 224.74 237.12 16.88 o 5 13 1 93.77 105.28 12.89 o 9 13 1 12.30 21.02 21.28 o 11 13 1 18.49 13.45 20.40 o -10 14 1 114.40 108.82 21.40 o -8 14 1 208.74 247.75 49.94 o -6 14 1 638.42 647.21 35.80 o -4 14 1 503.26 565.90 48.23 o -2 14 1 300.31 297.32 19.07 o 0 14 1 349.74 352.74 20.56 o 2 14 1 982.39 998.69 33.08 o 4 14 1 1544.24 1523.34 41.57 o 6 14 1 528.15 519.73 32.19 o 8 14 1 136.68 176.12 32.89 o 10 14 1 49.10 45.99 25.24 o -7 15 1 104.05 88.02 27.17 o -5 15 1 38.03 32.36 21.72 o -3 15 1 22.74 28.58 19.43 o -1 15 1 69.56 74.20 15.54 o 1 15 1 119.28 100.14 17.31 o 3 15 1 150.54 125.93 19.13 o 5 15 1 242.01 234.12 23.97 o 7 15 1 135.80 104.64 29.90 o -4 16 1 44.07 35.61 24.09 o -2 16 1 446.28 444.22 46.87 o 0 16 1 437.76 510.65 48.71 o 2 16 1 103.85 90.46 18.40 o 4 16 1 33.56 24.99 16.89 o 6 16 1 76.17 55.40 25.94 o -18 0 2 29.82 19.87 21.10 o -16 0 2 963.13 948.85 57.68 o -14 0 2 2399.82 2387.74 81.69 o -12 0 2 1050.80 1071.25 26.16 o -10 0 2 322.67 276.10 13.19 o -8 0 2 3948.40 4002.82 92.49 o -6 0 2 2047.96 2198.50 42.13 o -4 0 2 21157.52 20277.84 411.33 o -2 0 2 101630.37 73147.33 623.82 o 0 0 2 176.06 167.33 10.29 o 2 0 2 1715.67 1867.63 38.60 o 4 0 2 1864.22 2088.42 32.75 o 6 0 2 3166.25 3151.35 47.35 o 8 0 2 9852.75 9319.88 132.07 o 10 0 2 5719.81 5679.60 168.65 o 12 0 2 1093.32 1185.44 40.04 o 14 0 2 43.34 51.02 11.84 o 16 0 2 115.61 119.59 15.12 o 18 0 2 384.80 380.68 25.49 o -19 1 2 22.50 20.62 15.95 o -17 1 2 0.07 11.69 19.61 o -15 1 2 15.79 16.12 12.55 o -13 1 2 181.76 197.26 15.28 o -11 1 2 981.68 1036.95 17.47 o -9 1 2 23.61 19.21 4.78 o -7 1 2 0.61 7.57 3.73 o -5 1 2 3380.03 3614.90 42.29 o -3 1 2 10041.04 10774.26 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