#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229736.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_2229736_Fobs loop_ _publ_author_name 'W\"ohlert, Susanne' 'Wriedt, Mario' 'Jess, Inke' 'N\"ather, Christian' _publ_section_title ; Polymeric potassium triformatocobalt(II) ; _journal_coeditor_code KJ2172 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m422 _journal_volume 67 _journal_year 2011 _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 95.539 _cell_angle_gamma 90.000 _cell_length_a 10.7244 _cell_length_b 8.9653 _cell_length_c 6.8742 _exptl_crystal_F_000 460.00 _reflns_d_resolution_high 0.7294 _[local]_cod_data_source_file kj2172Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CoK(CHO2)3 in C2/c at 293 K (ss250)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.50 _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 7661.29 8478.03 98.25 o 6 0 0 904.46 972.18 16.63 o 8 0 0 4421.52 4221.60 92.82 o 10 0 0 1022.51 1024.35 22.60 o 12 0 0 4883.15 4973.48 113.44 o 14 0 0 191.80 200.68 10.65 o 1 1 0 1561.42 1842.80 20.63 o 3 1 0 10539.09 10969.62 129.57 o 5 1 0 45.68 44.93 5.64 o 7 1 0 69.04 86.41 5.31 o 9 1 0 906.97 906.31 11.49 o 11 1 0 11.63 13.96 5.77 o 13 1 0 286.48 296.34 7.55 o 0 2 0 8016.85 8190.34 257.81 o 2 2 0 469.94 472.81 9.82 o 4 2 0 1464.75 1314.67 14.33 o 6 2 0 3431.73 3263.34 38.97 o 8 2 0 588.46 580.50 12.81 o 10 2 0 1505.65 1524.31 25.44 o 12 2 0 808.56 770.02 13.08 o 14 2 0 179.92 167.86 8.13 o 1 3 0 1454.97 1534.90 24.18 o 3 3 0 3022.26 3383.93 47.68 o 5 3 0 220.89 260.66 6.14 o 7 3 0 198.02 201.08 5.79 o 9 3 0 34.92 40.74 5.78 o 11 3 0 53.33 61.86 6.23 o 13 3 0 20.58 35.27 7.48 o 0 4 0 2057.75 2036.15 16.45 o 2 4 0 11855.33 11696.25 140.00 o 4 4 0 3390.80 3319.04 31.03 o 6 4 0 8660.97 8764.45 85.87 o 8 4 0 1203.23 1246.83 14.71 o 10 4 0 2306.83 2257.87 15.25 o 12 4 0 296.94 304.81 7.24 o 1 5 0 428.08 395.88 6.84 o 3 5 0 554.25 555.54 7.33 o 5 5 0 1950.11 1828.80 18.83 o 7 5 0 1910.57 1882.39 12.98 o 9 5 0 476.20 494.22 10.26 o 11 5 0 280.06 289.35 8.25 o 13 5 0 46.46 56.90 8.81 o 0 6 0 4933.98 4931.55 42.19 o 2 6 0 1305.83 1276.84 13.71 o 4 6 0 9050.94 8829.00 116.88 o 6 6 0 748.95 749.60 8.11 o 8 6 0 4396.50 4441.50 32.88 o 10 6 0 113.84 116.21 7.26 o 12 6 0 808.48 836.05 12.20 o 1 7 0 138.95 161.27 6.48 o 3 7 0 70.63 78.61 6.51 o 5 7 0 22.74 28.14 6.60 o 7 7 0 14.07 19.89 7.24 o 9 7 0 6.44 12.99 8.15 o 11 7 0 3.10 13.13 8.16 o 0 8 0 353.13 364.21 11.31 o 2 8 0 157.56 165.89 6.77 o 4 8 0 2576.87 2586.08 21.84 o 6 8 0 285.19 290.33 7.33 o 8 8 0 2622.00 2663.63 14.86 o 10 8 0 129.45 138.72 8.46 o 1 9 0 695.85 741.93 12.32 o 3 9 0 0.36 19.38 7.17 o 5 9 0 797.76 801.83 10.46 o 7 9 0 385.90 420.14 11.45 o 9 9 0 3.59 21.37 8.42 o 0 10 0 1070.90 1076.23 21.92 o 2 10 0 4324.01 4371.39 65.83 o 4 10 0 498.93 486.19 10.49 o 6 10 0 1153.88 1145.35 17.07 o 8 10 0 377.63 368.50 9.54 o 1 11 0 234.23 239.15 8.44 o 3 11 0 160.64 164.40 9.63 o 5 11 0 28.43 32.00 8.58 o 0 12 0 651.01 630.00 14.68 o 2 12 0 307.29 301.79 9.53 o -13 1 1 432.66 439.54 9.01 o -11 1 1 3253.06 3293.97 39.96 o -9 1 1 1440.92 1430.80 18.68 o -7 1 1 9556.54 9554.51 87.02 o -5 1 1 2457.44 2335.85 16.60 o -3 1 1 526.75 465.27 8.55 o -1 1 1 10342.61 11091.76 123.17 o 1 1 1 16552.29 18345.99 288.28 o 3 1 1 10308.80 10810.10 84.79 o 5 1 1 20966.77 21785.31 163.47 o 7 1 1 874.11 874.70 6.62 o 9 1 1 1947.86 1901.39 26.78 o 11 1 1 1079.22 1054.33 14.52 o 13 1 1 580.36 575.92 8.22 o -14 2 1 119.79 123.48 8.14 o -12 2 1 130.68 129.71 6.63 o -10 2 1 704.15 696.61 11.81 o -8 2 1 3743.18 3686.47 41.10 o -6 2 1 14.96 35.66 5.67 o -4 2 1 6220.41 6111.46 49.90 o -2 2 1 599.81 551.97 9.41 o 0 2 1 5.44 20.41 8.70 o 2 2 1 6663.30 6774.39 60.52 o 4 2 1 8108.89 8474.12 74.22 o 6 2 1 284.45 285.79 5.48 o 8 2 1 2403.99 2364.89 21.22 o 10 2 1 89.47 88.74 5.79 o 12 2 1 31.54 42.55 6.51 o 14 2 1 43.05 51.10 8.15 o -13 3 1 1361.21 1371.64 20.41 o -11 3 1 82.31 86.65 6.60 o -9 3 1 2557.77 2453.28 36.12 o -7 3 1 150.94 154.72 5.82 o -5 3 1 11253.73 11051.18 61.43 o -3 3 1 133.29 105.81 7.68 o -1 3 1 29412.53 25219.64 315.08 o 1 3 1 25.06 25.58 7.05 o 3 3 1 8472.31 8216.11 72.75 o 5 3 1 59.44 62.12 5.41 o 7 3 1 3762.50 3613.77 25.14 o 9 3 1 121.74 116.37 6.05 o 11 3 1 2556.57 2521.34 31.68 o 13 3 1 66.85 69.05 7.41 o -12 4 1 173.27 164.64 7.46 o -10 4 1 139.68 140.85 6.66 o -8 4 1 101.05 112.74 6.30 o -6 4 1 2.77 12.23 6.32 o -4 4 1 3792.13 3849.14 43.00 o -2 4 1 79.28 71.00 6.58 o 0 4 1 8017.19 8568.01 100.78 o 2 4 1 1.03 13.25 6.46 o 4 4 1 28.84 29.54 5.77 o 6 4 1 43.80 46.89 5.51 o 8 4 1 240.46 228.95 6.12 o 10 4 1 1.97 17.79 6.14 o 12 4 1 608.46 584.75 7.80 o -13 5 1 829.40 786.38 14.72 o -11 5 1 694.03 683.05 15.37 o -9 5 1 2213.64 2267.32 16.14 o -7 5 1 1480.38 1476.47 16.27 o -5 5 1 6172.07 6108.94 61.83 o -3 5 1 6248.76 6183.41 53.13 o -1 5 1 6517.87 6428.05 38.28 o 1 5 1 3055.46 3048.53 22.75 o 3 5 1 6525.67 6388.76 39.31 o 5 5 1 3239.06 3120.38 31.22 o 7 5 1 6185.40 6171.47 40.38 o 9 5 1 2155.09 2195.36 13.75 o 11 5 1 1193.95 1203.17 9.91 o 13 5 1 346.86 322.14 8.78 o -12 6 1 18.64 28.42 8.38 o -10 6 1 167.70 165.44 7.53 o -8 6 1 64.74 80.58 7.72 o -6 6 1 1290.74 1233.28 11.07 o -4 6 1 40.39 35.95 6.49 o -2 6 1 3237.11 3339.58 36.94 o 0 6 1 674.10 681.50 8.00 o 2 6 1 571.92 608.73 6.90 o 4 6 1 2.35 16.10 6.69 o 6 6 1 327.47 311.34 6.70 o 8 6 1 27.68 23.75 6.64 o 10 6 1 505.46 497.86 7.90 o 12 6 1 66.98 91.06 8.44 o -11 7 1 596.44 614.58 15.17 o -9 7 1 132.55 149.76 7.70 o -7 7 1 1430.14 1446.13 9.21 o -5 7 1 623.82 646.45 8.54 o -3 7 1 8695.09 8332.65 72.54 o -1 7 1 336.81 348.07 8.23 o 1 7 1 3777.85 3738.16 39.81 o 3 7 1 50.38 57.73 6.25 o 5 7 1 819.80 831.90 12.51 o 7 7 1 484.93 513.56 8.04 o 9 7 1 1850.95 1918.71 15.37 o 11 7 1 124.88 134.67 8.45 o -10 8 1 208.86 215.23 8.59 o -8 8 1 30.80 45.67 7.70 o -6 8 1 1188.87 1214.29 15.80 o -4 8 1 21.09 33.58 7.28 o -2 8 1 506.02 491.96 9.03 o 0 8 1 726.96 722.86 9.20 o 2 8 1 494.80 484.21 7.08 o 4 8 1 73.88 65.89 7.09 o 6 8 1 965.91 977.55 20.26 o 8 8 1 70.63 84.92 8.28 o 10 8 1 95.87 113.02 10.17 o -9 9 1 1328.06 1277.17 9.77 o -7 9 1 252.71 258.39 8.31 o -5 9 1 2038.98 2013.68 35.58 o -3 9 1 1224.52 1212.85 18.00 o -1 9 1 2213.59 2233.08 19.79 o 1 9 1 1042.74 1061.65 9.33 o 3 9 1 3070.98 3124.61 31.29 o 5 9 1 184.08 198.35 7.88 o 7 9 1 1833.86 1803.57 30.22 o 9 9 1 331.28 336.12 8.82 o -8 10 1 25.70 38.83 8.68 o -6 10 1 130.49 132.61 8.45 o -4 10 1 2.92 18.82 7.71 o -2 10 1 14.21 24.70 7.42 o 0 10 1 406.12 422.17 8.16 o 2 10 1 22.91 39.20 7.48 o 4 10 1 0.05 17.48 8.33 o 6 10 1 47.59 59.36 8.25 o 8 10 1 14.96 30.13 8.99 o -5 11 1 1092.34 1081.80 14.52 o -3 11 1 19.91 29.04 8.69 o -1 11 1 1077.02 1103.55 16.72 o 1 11 1 243.72 252.22 8.81 o 3 11 1 2581.21 2593.30 31.86 o 5 11 1 215.09 231.59 9.09 o -2 12 1 114.61 129.03 9.16 o 0 12 1 127.02 118.83 8.90 o 2 12 1 138.90 156.29 10.26 o -14 0 2 597.56 594.65 11.67 o -12 0 2 7.58 5.25 9.82 o -10 0 2 1301.63 1252.43 10.84 o -8 0 2 515.08 527.93 9.20 o -6 0 2 21570.17 21166.28 104.43 o -4 0 2 18.37 30.49 9.65 o 0 0 2 3064.74 3387.92 24.63 o 2 0 2 3627.63 3377.70 36.51 o 4 0 2 1765.21 1899.69 42.34 o 6 0 2 10093.09 9875.11 172.45 o 8 0 2 444.46 428.21 7.94 o 10 0 2 5248.23 5003.12 72.50 o 12 0 2 12.81 16.12 9.55 o 14 0 2 1062.23 1064.06 22.48 o -13 1 2 3.09 7.61 7.07 o -11 1 2 159.31 161.61 6.29 o -9 1 2 385.26 403.44 6.41 o -7 1 2 864.54 855.45 8.48 o -5 1 2 136.73 115.78 6.35 o -3 1 2 14299.58 14743.81 74.84 o -1 1 2 824.74 890.98 10.84 o 1 1 2 7917.66 8108.93 65.08 o 3 1 2 3.64 3.34 5.25 o 5 1 2 712.31 680.53 9.82 o 7 1 2 104.77 86.94 5.82 o 9 1 2 993.49 955.25 8.61 o 11 1 2 31.91 40.47 6.19 o 13 1 2 265.48 254.22 6.98 o -14 2 2 498.62 490.36 10.70 o -12 2 2 1597.74 1621.80 24.53 o -10 2 2 1275.75 1300.86 17.12 o -8 2 2 4344.21 4218.34 18.50 o -6 2 2 6787.85 6553.60 35.67 o -4 2 2 3102.92 3090.66 11.08 o -2 2 2 8309.42 8351.19 72.40 o 0 2 2 6123.81 6272.15 51.90 o 2 2 2 5327.60 5156.76 58.44 o 4 2 2 14532.92 14428.79 189.66 o 6 2 2 4358.50 4369.27 51.55 o 8 2 2 1901.55 1858.99 25.79 o 10 2 2 1456.30 1414.49 15.67 o 12 2 2 262.05 259.35 7.77 o -13 3 2 11.95 16.21 7.81 o -11 3 2 121.87 123.52 6.75 o -9 3 2 253.20 263.44 6.03 o -7 3 2 0.30 6.90 6.26 o -5 3 2 782.63 818.57 7.40 o -3 3 2 2859.13 2981.55 22.98 o -1 3 2 2072.89 2158.84 14.12 o 1 3 2 2753.30 3036.49 38.10 o 3 3 2 1209.18 1220.08 15.94 o 5 3 2 678.29 730.45 9.30 o 7 3 2 23.82 28.94 5.17 o 9 3 2 439.02 435.00 6.09 o 11 3 2 244.61 261.89 7.12 o 13 3 2 0.08 10.10 8.00 o -12 4 2 1396.15 1402.72 12.92 o -10 4 2 362.54 372.22 7.12 o -8 4 2 2609.93 2564.20 23.79 o -6 4 2 391.18 391.94 7.58 o -4 4 2 5886.30 5586.84 42.57 o -2 4 2 2282.89 2312.53 27.01 o 0 4 2 12354.55 12132.20 150.22 o 2 4 2 1797.46 1707.22 12.36 o 4 4 2 5437.98 5388.80 58.09 o 6 4 2 689.55 694.85 11.76 o 8 4 2 2938.15 2890.98 14.57 o 10 4 2 798.74 808.32 8.39 o 12 4 2 1215.11 1214.99 11.86 o -13 5 2 214.24 197.85 8.95 o -11 5 2 644.90 651.00 8.74 o -9 5 2 537.78 548.05 7.75 o -7 5 2 516.04 498.12 8.07 o -5 5 2 538.94 541.52 9.98 o -3 5 2 14.83 22.34 6.23 o -1 5 2 977.61 965.00 18.16 o 1 5 2 3099.15 3075.34 26.05 o 3 5 2 1694.10 1679.60 19.78 o 5 5 2 1796.06 1802.48 16.95 o 7 5 2 731.35 727.80 7.21 o 9 5 2 3.26 19.87 6.38 o 11 5 2 60.67 65.53 7.26 o -12 6 2 105.11 102.73 9.63 o -10 6 2 2258.18 2233.63 24.23 o -8 6 2 55.46 68.24 7.10 o -6 6 2 2477.33 2498.89 35.04 o -4 6 2 989.48 982.83 8.18 o -2 6 2 7631.04 7638.21 93.71 o 0 6 2 1866.20 1869.49 22.27 o 2 6 2 7775.80 7800.74 100.53 o 4 6 2 31.60 34.75 5.99 o 6 6 2 2261.84 2251.90 19.54 o 8 6 2 283.09 289.14 6.76 o 10 6 2 1592.92 1601.72 26.97 o 12 6 2 476.81 449.32 9.17 o -11 7 2 0.57 4.59 8.61 o -9 7 2 1.99 10.12 7.61 o -7 7 2 32.10 34.45 6.96 o -5 7 2 78.87 92.74 7.13 o -3 7 2 175.39 173.04 6.63 o -1 7 2 60.28 61.26 6.52 o 1 7 2 487.97 499.91 7.33 o 3 7 2 318.95 321.25 6.47 o 5 7 2 0.23 7.33 6.78 o 7 7 2 62.44 72.94 6.98 o 9 7 2 1.44 8.83 7.72 o 11 7 2 2.69 18.41 8.65 o -10 8 2 1879.15 1927.79 23.63 o -8 8 2 210.51 238.70 7.99 o -6 8 2 1191.58 1220.61 20.80 o -4 8 2 725.18 736.39 8.28 o -2 8 2 2557.89 2511.16 26.12 o 0 8 2 1471.72 1462.65 27.41 o 2 8 2 6619.32 6469.75 49.37 o 4 8 2 544.57 539.77 7.15 o 6 8 2 2466.57 2496.29 20.40 o 8 8 2 309.94 320.42 8.62 o 10 8 2 493.11 467.45 8.99 o -9 9 2 71.02 72.72 8.79 o -7 9 2 256.50 263.17 8.06 o -5 9 2 722.19 711.00 10.08 o -3 9 2 67.62 64.92 7.98 o -1 9 2 1535.35 1515.66 20.74 o 1 9 2 71.72 92.90 6.82 o 3 9 2 347.98 365.44 7.87 o 5 9 2 272.30 282.18 8.10 o 7 9 2 264.21 278.97 8.20 o 9 9 2 0.34 15.58 9.04 o -8 10 2 862.37 774.27 17.09 o -6 10 2 191.02 203.58 8.83 o -4 10 2 2462.82 2421.09 30.13 o -2 10 2 85.93 92.88 7.94 o 0 10 2 1226.21 1223.63 25.99 o 2 10 2 179.53 176.99 7.54 o 4 10 2 942.80 965.82 16.00 o 6 10 2 318.49 335.63 9.05 o -5 11 2 211.12 206.96 10.12 o -3 11 2 112.47 114.50 8.53 o -1 11 2 410.73 414.15 11.72 o 1 11 2 8.24 27.33 8.56 o 3 11 2 218.31 215.67 8.64 o 5 11 2 2.73 12.02 10.11 o 0 12 2 242.78 248.14 16.90 o -13 1 3 1342.34 1364.73 14.33 o -11 1 3 87.70 95.14 6.52 o -9 1 3 1015.80 1001.65 7.57 o -7 1 3 1333.43 1286.98 9.72 o -5 1 3 3214.13 3173.29 16.25 o -3 1 3 7441.11 7429.63 76.97 o -1 1 3 12555.61 12500.37 93.33 o 1 1 3 63.87 40.44 5.96 o 3 1 3 6196.73 5997.50 87.93 o 5 1 3 1110.98 1093.62 17.44 o 7 1 3 1897.63 1887.73 29.71 o 9 1 3 2325.68 2269.68 26.12 o 11 1 3 773.72 749.13 12.47 o 13 1 3 258.77 243.34 7.78 o -14 2 3 285.46 270.45 8.73 o -12 2 3 123.65 128.96 7.30 o -10 2 3 925.32 913.65 11.29 o -8 2 3 689.03 666.89 8.42 o -6 2 3 3.52 17.00 6.53 o -4 2 3 1616.18 1519.04 16.62 o -2 2 3 2629.22 2680.78 18.48 o 0 2 3 1381.26 1281.72 8.67 o 2 2 3 5943.86 6097.37 77.94 o 4 2 3 1672.93 1663.13 13.46 o 6 2 3 269.10 255.80 7.74 o 8 2 3 72.83 79.16 5.42 o 10 2 3 104.71 116.94 7.65 o 12 2 3 43.00 47.61 7.04 o -13 3 3 118.83 127.94 8.27 o -11 3 3 2524.70 2564.92 18.50 o -9 3 3 682.13 676.77 10.29 o -7 3 3 11007.61 10945.43 65.95 o -5 3 3 1405.71 1367.67 8.84 o -3 3 3 18226.85 17839.84 225.85 o -1 3 3 1946.00 1974.47 18.51 o 1 3 3 11558.56 11660.50 134.19 o 3 3 3 1571.43 1582.46 21.57 o 5 3 3 9211.51 9088.48 141.36 o 7 3 3 950.22 941.54 14.86 o 9 3 3 5302.58 5064.84 71.86 o 11 3 3 384.43 385.72 9.29 o -12 4 3 6.11 19.28 7.85 o -10 4 3 127.73 140.00 7.18 o -8 4 3 15.76 18.64 6.87 o -6 4 3 1849.27 1832.42 17.30 o -4 4 3 1092.02 1092.42 13.90 o -2 4 3 28.60 29.77 6.72 o 0 4 3 554.38 577.36 11.01 o 2 4 3 44.13 51.26 5.68 o 4 4 3 533.15 556.66 6.58 o 6 4 3 1787.59 1692.72 30.72 o 8 4 3 107.25 111.73 6.11 o 10 4 3 147.92 147.57 6.60 o 12 4 3 137.28 132.16 7.75 o -11 5 3 891.34 931.96 10.54 o -9 5 3 438.48 460.27 7.77 o -7 5 3 655.38 657.17 8.17 o -5 5 3 104.24 86.55 7.03 o -3 5 3 395.84 403.47 8.45 o -1 5 3 625.60 607.42 7.11 o 1 5 3 5747.48 5736.59 61.20 o 3 5 3 2034.12 1997.92 22.14 o 5 5 3 1903.85 1841.78 31.37 o 7 5 3 181.83 189.69 6.69 o 9 5 3 214.06 220.00 6.60 o 11 5 3 202.91 203.34 7.47 o -12 6 3 39.55 42.07 9.32 o -10 6 3 43.28 44.64 8.36 o -8 6 3 373.64 361.30 8.27 o -6 6 3 683.20 666.98 7.78 o -4 6 3 389.51 398.44 7.40 o -2 6 3 632.66 651.96 12.45 o 0 6 3 83.81 86.60 6.04 o 2 6 3 20.43 28.75 5.95 o 4 6 3 557.01 561.60 11.62 o 6 6 3 36.13 55.16 6.75 o 8 6 3 378.03 371.09 7.46 o 10 6 3 191.13 190.78 7.57 o -11 7 3 505.30 480.80 9.73 o -9 7 3 3005.78 3015.34 24.23 o -7 7 3 647.07 658.54 8.70 o -5 7 3 5072.83 5051.07 49.70 o -3 7 3 309.99 324.10 7.10 o 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