#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/45/2014596.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_2014596_Fobs loop_ _publ_author_name '\N,N')(oxalato-\k^2^O,O')cobalt(II) pentahydrate ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m595 _journal_page_last m597 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.570 _cell_angle_gamma 90.000 _cell_length_a 10.0010 _cell_length_b 22.8610 _cell_length_c 10.8440 _exptl_crystal_F_000 1140.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file tr1107Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title TR1107 _shelx_refln_list_code 4 _shelx_f_calc_maximum 291.22 _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, -y, -z' 'x, -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 4669.68 4680.59 84.19 o 3 0 0 4951.60 5019.99 81.56 o 4 0 0 2059.49 1839.08 28.94 o 5 0 0 493.07 660.39 13.16 o 6 0 0 7242.85 7961.47 136.81 o 7 0 0 2935.88 3312.46 57.88 o 8 0 0 1232.45 1302.36 28.94 o 9 0 0 615.90 663.02 26.31 o 10 0 0 1263.18 1323.40 44.73 o 11 0 0 3422.87 3654.49 134.18 o 12 0 0 47.34 110.50 26.31 o 13 0 0 20.61 49.99 49.99 o 1 1 0 12190.54 -2.63 2.63 o 2 1 0 4674.08 4368.95 54.86 o 3 1 0 2807.88 2849.25 32.52 o 4 1 0 1775.22 1799.85 21.33 o 5 1 0 165.32 142.51 7.89 o 6 1 0 896.57 885.58 14.47 o 7 1 0 657.02 674.10 35.52 o 8 1 0 2417.37 2719.47 41.83 o 9 1 0 555.91 543.04 23.68 o 10 1 0 71.00 77.60 10.11 o 11 1 0 237.34 212.83 15.73 o 12 1 0 161.06 131.23 16.44 o 13 1 0 6.36 -11.35 29.08 o 1 2 0 202.25 183.19 4.38 o 2 2 0 3529.66 3651.98 42.79 o 3 2 0 108.44 106.96 6.58 o 4 2 0 627.91 667.20 10.11 o 5 2 0 7481.39 8691.58 94.88 o 6 2 0 1833.69 2037.73 24.19 o 7 2 0 37.97 29.18 5.58 o 8 2 0 17.11 12.78 6.31 o 9 2 0 187.09 192.82 11.84 o 10 2 0 60.08 33.15 11.84 o 11 2 0 4.91 22.36 14.47 o 12 2 0 158.37 107.24 18.57 o 13 2 0 376.93 281.19 37.29 o 1 3 0 9132.18 9071.98 132.98 o 2 3 0 620.91 839.78 10.11 o 3 3 0 2224.68 2438.61 26.93 o 4 3 0 4.81 3.95 3.95 o 5 3 0 6747.26 6714.96 70.62 o 6 3 0 596.67 562.12 26.31 o 7 3 0 600.70 591.51 22.36 o 8 3 0 858.09 894.93 18.60 o 9 3 0 793.33 784.59 19.47 o 10 3 0 52.64 37.07 10.11 o 11 3 0 705.78 706.55 26.05 o 12 3 0 591.34 581.32 30.35 o 13 3 0 16.75 5.62 23.28 o 0 4 0 2617.66 2571.67 41.09 o 1 4 0 3974.08 3726.51 40.80 o 2 4 0 1017.08 1162.92 13.02 o 3 4 0 1254.36 1166.20 14.54 o 4 4 0 1745.40 1645.73 18.60 o 5 4 0 309.67 326.50 6.31 o 6 4 0 3579.15 3760.43 42.67 o 7 4 0 2220.32 2409.09 34.08 o 8 4 0 51.81 59.23 7.44 o 9 4 0 712.62 756.56 17.60 o 10 4 0 342.66 383.31 17.60 o 11 4 0 107.05 111.96 13.02 o 12 4 0 291.24 239.91 21.40 o 13 4 0 432.34 372.77 49.99 o 1 5 0 11737.73 11597.09 129.29 o 2 5 0 5962.89 6179.92 64.00 o 3 5 0 1767.54 2005.26 28.94 o 4 5 0 19.41 27.79 5.26 o 5 5 0 376.49 471.98 8.22 o 6 5 0 101.41 149.22 9.21 o 7 5 0 874.19 1062.49 18.33 o 8 5 0 47.66 37.59 7.44 o 9 5 0 78.12 81.40 8.22 o 10 5 0 58.90 74.48 10.11 o 11 5 0 147.56 131.27 17.10 o 12 5 0 20.23 12.28 18.42 o 13 5 0 18.47 9.11 39.47 o 0 6 0 16282.96 15525.66 207.13 o 1 6 0 10887.63 10676.09 106.67 o 2 6 0 565.55 589.40 9.30 o 3 6 0 276.98 332.83 7.44 o 4 6 0 2263.62 2231.24 25.85 o 5 6 0 1000.17 1072.32 13.86 o 6 6 0 241.36 275.86 8.22 o 7 6 0 3509.79 3943.42 52.43 o 8 6 0 77.05 67.74 7.44 o 9 6 0 413.12 408.95 14.54 o 10 6 0 177.50 172.85 13.13 o 11 6 0 34.80 58.93 13.86 o 12 6 0 30.66 23.88 19.23 o 13 6 0 139.77 131.36 28.94 o 1 7 0 37.13 44.73 3.72 o 2 7 0 712.11 648.57 9.30 o 3 7 0 1779.76 1922.29 23.20 o 4 7 0 1352.04 1704.70 21.33 o 5 7 0 6904.26 6966.15 75.19 o 6 7 0 4035.09 4610.51 51.69 o 7 7 0 949.89 923.51 19.73 o 8 7 0 835.93 800.69 19.47 o 9 7 0 693.34 717.52 23.68 o 10 7 0 52.49 52.06 11.99 o 11 7 0 765.38 810.26 35.85 o 12 7 0 600.00 659.18 33.48 o 13 7 0 2.16 -3.43 20.85 o 0 8 0 13155.91 13390.16 192.81 o 1 8 0 14296.88 13756.93 133.91 o 2 8 0 78.47 71.14 3.72 o 3 8 0 1011.17 907.31 13.86 o 4 8 0 3407.13 3592.11 42.67 o 5 8 0 52.55 82.73 4.71 o 6 8 0 27.07 18.01 9.21 o 7 8 0 2946.13 3126.05 48.65 o 8 8 0 1.07 8.77 8.22 o 9 8 0 2.11 3.59 18.42 o 10 8 0 276.20 305.77 18.33 o 11 8 0 177.34 161.44 18.94 o 12 8 0 122.76 115.08 18.94 o 13 8 0 159.06 148.91 24.30 o 1 9 0 206.27 197.36 5.58 o 2 9 0 2927.30 2840.19 31.63 o 3 9 0 1689.32 1763.26 28.94 o 4 9 0 7.01 9.47 4.38 o 5 9 0 1839.21 2082.40 27.17 o 6 9 0 217.15 277.81 10.52 o 7 9 0 183.46 185.79 8.22 o 8 9 0 259.98 300.05 28.94 o 9 9 0 125.76 134.81 11.99 o 10 9 0 117.02 90.94 14.88 o 11 9 0 66.51 52.62 18.60 o 12 9 0 0.05 9.65 19.47 o 13 9 0 83.40 113.26 28.43 o 0 10 0 12392.71 11974.53 170.67 o 1 10 0 22.14 31.73 5.26 o 2 10 0 2267.94 2396.15 38.15 o 3 10 0 3933.32 4050.55 60.51 o 4 10 0 646.15 574.64 10.11 o 5 10 0 133.12 126.29 6.31 o 6 10 0 5633.57 6011.63 80.17 o 7 10 0 827.89 881.88 23.68 o 8 10 0 32.08 26.31 7.06 o 9 10 0 176.53 199.07 13.86 o 10 10 0 9.76 9.92 11.99 o 11 10 0 22.71 30.11 34.20 o 12 10 0 332.35 280.13 25.79 o 13 10 0 403.48 370.06 33.48 o 1 11 0 3296.05 3310.19 34.38 o 2 11 0 12331.50 12675.79 127.43 o 3 11 0 38.30 38.69 4.38 o 4 11 0 1498.35 1609.41 23.20 o 5 11 0 3982.53 4117.01 57.67 o 6 11 0 1503.19 1465.78 24.70 o 7 11 0 987.79 1103.48 22.36 o 8 11 0 1654.75 1670.12 36.50 o 9 11 0 634.27 627.60 34.20 o 10 11 0 41.37 51.99 28.94 o 11 11 0 419.17 450.14 40.78 o 12 11 0 301.42 252.81 24.65 o 0 12 0 4237.20 4167.80 60.44 o 1 12 0 495.90 572.25 9.30 o 2 12 0 2005.57 2185.16 25.06 o 3 12 0 593.08 598.32 10.11 o 4 12 0 1002.20 1044.68 18.60 o 5 12 0 6.08 11.84 6.58 o 6 12 0 61.72 44.32 6.77 o 7 12 0 377.98 406.70 11.84 o 8 12 0 6.11 -10.11 10.11 o 9 12 0 118.75 130.46 14.54 o 10 12 0 101.43 120.91 15.73 o 11 12 0 22.07 -9.21 16.74 o 12 12 0 42.49 38.63 19.47 o 1 13 0 209.05 250.94 15.79 o 2 13 0 2210.02 2167.58 27.63 o 3 13 0 0.21 2.63 5.58 o 4 13 0 72.67 81.65 7.44 o 5 13 0 552.99 560.56 22.36 o 6 13 0 478.93 541.08 23.68 o 7 13 0 61.48 60.24 9.21 o 8 13 0 1.50 -10.11 10.11 o 9 13 0 439.03 445.99 20.46 o 10 13 0 106.84 101.45 16.74 o 11 13 0 115.48 108.54 18.33 o 12 13 0 178.93 178.37 24.65 o 0 14 0 12655.14 12426.89 185.93 o 1 14 0 94.72 121.08 5.58 o 2 14 0 300.06 340.84 15.79 o 3 14 0 6069.55 6309.60 70.40 o 4 14 0 2801.46 2762.70 39.07 o 5 14 0 53.60 58.89 11.84 o 6 14 0 1036.42 1089.19 22.68 o 7 14 0 1132.08 1314.12 57.88 o 8 14 0 728.57 753.98 63.14 o 9 14 0 79.80 65.50 13.86 o 10 14 0 78.63 75.20 22.36 o 11 14 0 522.32 535.18 29.08 o 12 14 0 97.09 26.20 20.85 o 1 15 0 656.67 658.49 11.99 o 2 15 0 1179.53 1226.06 18.33 o 3 15 0 56.42 47.36 6.31 o 4 15 0 3574.99 3567.88 54.98 o 5 15 0 3545.23 3678.00 54.29 o 6 15 0 1191.08 1181.89 34.20 o 7 15 0 23.03 14.47 13.16 o 8 15 0 159.85 158.66 15.73 o 9 15 0 8.50 2.63 13.13 o 10 15 0 60.37 74.22 17.60 o 11 15 0 417.81 389.49 27.72 o 12 15 0 352.42 285.34 26.05 o 0 16 0 18.34 15.26 8.76 o 1 16 0 1158.14 1212.66 19.73 o 2 16 0 67.74 67.12 7.44 o 3 16 0 12.42 15.79 13.16 o 4 16 0 1.57 -7.44 7.44 o 5 16 0 47.66 30.82 13.16 o 6 16 0 362.10 386.04 12.63 o 7 16 0 834.13 823.51 24.30 o 8 16 0 226.26 233.26 17.02 o 9 16 0 301.27 251.32 16.74 o 10 16 0 4.05 -13.53 24.99 o 11 16 0 4.00 -12.37 18.33 o 1 17 0 554.11 579.26 15.79 o 2 17 0 42.69 43.74 11.84 o 3 17 0 653.63 643.16 34.20 o 4 17 0 550.22 548.48 15.79 o 5 17 0 437.39 429.24 43.41 o 6 17 0 126.25 141.53 14.47 o 7 17 0 2016.58 2005.62 82.88 o 8 17 0 1874.31 1882.03 56.72 o 9 17 0 200.49 213.32 18.33 o 10 17 0 9.68 -3.32 17.60 o 11 17 0 177.44 186.25 25.26 o 0 18 0 1231.69 1185.07 35.97 o 1 18 0 370.99 344.45 21.05 o 2 18 0 238.56 205.42 14.47 o 3 18 0 461.54 505.90 21.05 o 4 18 0 2122.10 2301.08 42.67 o 5 18 0 22.12 23.15 15.79 o 6 18 0 261.33 251.50 14.54 o 7 18 0 2141.44 2130.06 61.31 o 8 18 0 0.75 -8.24 34.20 o 9 18 0 133.85 90.52 16.74 o 10 18 0 47.07 43.35 20.85 o 11 18 0 99.13 80.53 21.33 o 1 19 0 1402.76 1512.36 35.52 o 2 19 0 96.44 90.36 15.79 o 3 19 0 358.89 333.12 28.94 o 4 19 0 72.52 50.57 22.36 o 5 19 0 13.04 21.77 10.11 o 6 19 0 91.72 81.99 13.02 o 7 19 0 262.91 285.59 20.85 o 8 19 0 87.23 95.14 18.33 o 9 19 0 16.10 34.20 16.74 o 10 19 0 10.72 20.83 28.94 o 11 19 0 74.13 111.72 25.06 o 0 20 0 579.37 580.11 22.36 o 1 20 0 2.65 2.63 5.26 o 2 20 0 10.84 13.16 8.76 o 3 20 0 75.84 69.64 11.16 o 4 20 0 234.03 232.57 13.13 o 5 20 0 392.71 400.23 17.60 o 6 20 0 441.01 404.65 21.33 o 7 20 0 175.57 172.28 32.89 o 8 20 0 98.92 71.17 18.33 o 9 20 0 10.23 -9.60 15.73 o 10 20 0 18.03 -1.01 23.97 o 1 21 0 1815.32 1845.94 39.97 o 2 21 0 1633.84 1624.12 36.65 o 3 21 0 0.56 -8.76 8.76 o 4 21 0 638.55 660.39 25.85 o 5 21 0 2027.92 2068.17 56.72 o 6 21 0 50.01 40.78 14.54 o 7 21 0 707.28 688.92 31.63 o 8 21 0 515.63 498.27 30.65 o 9 21 0 162.35 206.49 22.09 o 10 21 0 19.17 24.94 23.20 o 0 22 0 2325.65 2364.59 98.55 o 1 22 0 1487.16 1462.67 40.93 o 2 22 0 233.86 230.48 12.63 o 3 22 0 433.34 481.48 18.33 o 4 22 0 1373.35 1436.89 68.41 o 5 22 0 15.16 3.16 13.13 o 6 22 0 730.03 736.01 28.79 o 7 22 0 331.82 326.64 25.06 o 8 22 0 13.47 22.36 20.46 o 9 22 0 270.90 246.27 48.67 o 1 23 0 13.72 50.92 15.54 o 2 23 0 68.12 87.62 15.79 o 3 23 0 175.81 161.43 15.73 o 4 23 0 0.21 -6.58 13.02 o 5 23 0 24.69 13.68 13.13 o 6 23 0 0.30 10.37 15.73 o 7 23 0 0.24 -18.94 18.94 o 8 23 0 48.91 27.48 24.65 o 9 23 0 67.27 44.73 20.46 o 0 24 0 2415.67 2503.68 126.21 o 1 24 0 18.06 24.18 17.93 o 2 24 0 196.85 198.10 19.73 o 3 24 0 220.00 233.23 49.99 o 4 24 0 540.84 583.96 30.32 o 5 24 0 57.96 57.72 27.63 o 6 24 0 671.34 737.81 38.94 o 7 24 0 68.18 67.92 25.06 o 8 24 0 21.49 10.05 25.85 o 9 24 0 9.14 32.32 25.26 o 1 25 0 876.46 860.44 38.23 o 2 25 0 1021.09 1091.23 39.71 o 3 25 0 50.61 48.11 19.47 o 4 25 0 19.10 20.43 15.73 o 5 25 0 523.18 591.50 37.44 o 6 25 0 119.38 111.12 31.46 o 7 25 0 271.69 209.73 29.59 o 8 25 0 514.69 534.10 40.80 o 0 26 0 529.33 532.54 56.57 o 1 26 0 1.85 -10.80 17.02 o 2 26 0 216.60 221.92 23.20 o 3 26 0 572.19 559.18 31.57 o 4 26 0 88.46 97.82 21.33 o 5 26 0 101.60 120.44 27.07 o 6 26 0 39.11 14.73 26.27 o 7 26 0 86.27 77.15 28.79 o 8 26 0 27.53 47.08 25.85 o 1 27 0 122.08 110.96 64.46 o 2 27 0 0.62 10.52 32.89 o 3 27 0 4.37 2.63 23.68 o 4 27 0 10.00 19.92 26.31 o 5 27 0 590.83 549.62 47.20 o 6 27 0 224.00 274.62 68.41 o 7 27 0 0.07 -25.78 31.57 o 0 28 0 1421.16 1395.55 86.45 o 1 28 0 186.49 161.87 27.41 o 2 28 0 67.55 55.45 22.31 o 3 28 0 180.42 176.14 42.10 o 4 28 0 41.71 47.88 21.89 o 5 28 0 2.03 -14.39 28.23 o 6 28 0 4.86 15.55 29.65 o 1 29 0 176.58 188.06 27.17 o 2 29 0 130.23 137.79 26.69 o 3 29 0 5.81 16.16 47.36 o 4 29 0 2.88 5.45 25.85 o 5 29 0 41.22 13.56 33.47 o 0 30 0 107.15 105.51 52.62 o 1 30 0 27.07 36.99 52.62 o 2 30 0 9.10 -0.51 28.94 o 3 30 0 0.38 -31.82 31.82 o 4 30 0 104.30 138.63 34.08 o 1 31 0 67.19 94.97 26.69 o 2 31 0 166.45 172.53 37.26 o 3 31 0 0.14 70.38 76.30 o 0 32 0 51.40 81.22 50.72 o 1 32 0 36.60 49.26 31.08 o -13 1 1 7.17 13.04 17.10 o -12 1 1 782.70 771.84 34.20 o -11 1 1 1355.48 1432.18 39.97 o -10 1 1 800.94 756.42 22.32 o -9 1 1 1333.55 1396.24 26.93 o -8 1 1 1644.79 1764.86 40.78 o -7 1 1 243.44 256.59 7.44 o -6 1 1 4493.14 4630.60 49.27 o -5 1 1 4763.19 5132.06 51.69 o -4 1 1 387.00 359.18 5.58 o -3 1 1 3227.18 3418.07 37.83 o -2 1 1 9130.66 9090.99 104.83 o -1 1 1 1100.05 -3.95 3.95 o 0 1 1 2772.63 -2.63 2.63 o 1 1 1 24524.88 23914.36 408.29 o 2 1 1 6629.33 6633.22 86.82 o 3 1 1 399.00 410.51 9.30 o 4 1 1 17.87 31.73 5.26 o 5 1 1 1419.65 1196.50 22.36 o 6 1 1 138.17 145.02 6.31 o 7 1 1 479.24 619.74 13.02 o 8 1 1 1984.30 2105.08 39.97 o 9 1 1 66.70 70.28 9.21 o 10 1 1 4.65 -3.95 9.30 o 11 1 1 60.93 45.76 15.79 o 12 1 1 346.30 275.14 24.30 o 13 1 1 7.37 -20.70 27.72 o -13 2 1 310.69 308.42 34.04 o -12 2 1 14.56 13.34 22.36 o -11 2 1 1397.29 1491.42 48.67 o -10 2 1 340.94 398.36 15.73 o -9 2 1 3.57 3.01 6.31 o -8 2 1 469.21 484.24 11.16 o -7 2 1 2849.68 3116.47 39.07 o -6 2 1 4551.28 5019.90 53.00 o -5 2 1 531.48 584.13 9.30 o -4 2 1 5861.12 5790.75 59.19 o -3 2 1 24.74 43.77 3.95 o -2 2 1 95.35 110.75 5.26 o -1 2 1 13775.38 -6.58 6.58 o 0 2 1 19636.37 -2.63 2.63 o 1 2 1 1556.35 1338.42 49.99 o 2 2 1 2212.71 2300.16 27.72 o 3 2 1 2199.05 2080.12 25.06 o 4 2 1 895.04 951.52 19.73 o 5 2 1 396.51 485.43 9.30 o 6 2 1 6625.62 6911.05 86.49 o 7 2 1 3918.28 4381.41 62.30 o 8 2 1 848.13 881.87 20.21 o 9 2 1 692.11 695.55 31.57 o 10 2 1 87.92 117.38 10.70 o 11 2 1 195.42 206.36 22.36 o 12 2 1 97.32 99.71 20.93 o 13 2 1 234.97 241.78 67.09 o -13 3 1 72.71 55.00 27.63 o -12 3 1 6.53 34.20 13.86 o -11 3 1 417.56 405.52 51.30 o -10 3 1 169.75 185.94 21.05 o -9 3 1 82.22 88.51 8.76 o -8 3 1 440.66 484.37 27.63 o -7 3 1 939.71 1041.94 16.74 o -6 3 1 142.59 206.06 13.16 o -5 3 1 2378.81 2440.27 26.05 o -4 3 1 0.36 -1.32 3.72 o -3 3 1 5107.84 5278.35 63.14 o -2 3 1 3390.23 3401.93 40.93 o -1 3 1 4193.99 3827.29 54.98 o 0 3 1 638.29 477.40 23.68 o 1 3 1 680.93 687.28 8.22 o 2 3 1 940.81 1084.22 21.05 o 3 3 1 0.35 7.89 5.26 o 4 3 1 466.39 418.82 8.22 o 5 3 1 441.41 435.92 14.47 o 6 3 1 671.18 873.78 15.79 o 7 3 1 128.55 137.68 9.21 o 8 3 1 1717.34 1838.56 38.15 o 9 3 1 111.38 84.12 10.52 o 10 3 1 4.02 3.80 8.22 o 11 3 1 3.43 -2.30 35.52 o 12 3 1 282.94 217.31 28.94 o 13 3 1 4.00 -1.32 27.91 o -13 4 1 310.94 309.56 25.64 o -12 4 1 10.30 26.03 15.91 o -11 4 1 392.18 358.77 18.60 o -10 4 1 185.53 178.61 32.89 o -9 4 1 1333.20 1365.38 30.32 o -8 4 1 978.70 1176.36 23.20 o -7 4 1 975.80 1143.04 28.94 o -6 4 1 3224.10 3610.22 38.10 o -5 4 1 111.56 123.88 5.58 o -4 4 1 6187.88 6465.59 64.80 o -3 4 1 2189.66 2351.76 25.85 o -2 4 1 3684.82 3690.35 41.71 o -1 4 1 1503.80 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