#------------------------------------------------------------------------------ #$Date: 2010-12-22 21:36:50 +0200 (Wed, 22 Dec 2010) $ #$Revision: 5269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017830.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2017830_Fobs loop_ _publ_author_name 'Czapik, Agnieszka' 'Gdaniec, Maria' _publ_section_title ; Two cobalt(III) mono-dimethylglyoximates isolated from one reaction ; _journal_coeditor_code GG3237 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m257 _journal_page_last m262 _journal_volume 66 _journal_year 2010 _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 104.353 _cell_angle_gamma 90.000 _cell_length_a 19.0680 _cell_length_b 16.0170 _cell_length_c 20.0130 _exptl_crystal_F_000 2858.89 _reflns_d_resolution_high 0.8401 _[local]_cod_data_source_file gg3237Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aga47 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 513.77 _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 4 0 0 33471.50 29046.20 205.39 o 6 0 0 50348.43 47579.91 425.16 o 8 0 0 50572.70 53237.96 335.56 o 10 0 0 3895.94 3840.50 179.03 o 12 0 0 785.32 1081.28 209.31 o 14 0 0 4906.64 5198.74 296.63 o 16 0 0 5001.77 5340.30 400.68 o 18 0 0 4254.44 3989.16 438.42 o 20 0 0 1073.32 950.49 390.67 o 5 1 0 43622.73 48880.17 208.41 o 7 1 0 2156.72 1733.71 92.90 o 9 1 0 973.11 764.50 108.87 o 11 1 0 265.22 295.93 120.36 o 13 1 0 51.42 205.25 148.03 o 15 1 0 146.28 319.85 198.88 o 17 1 0 22.55 137.38 266.64 o 19 1 0 182.60 174.97 275.91 o 21 1 0 53.00 238.69 301.14 o 4 2 0 33482.27 32801.87 201.51 o 6 2 0 473.72 735.21 85.52 o 8 2 0 56563.28 58638.43 250.89 o 10 2 0 29722.14 29642.89 411.53 o 12 2 0 2.38 39.33 137.06 o 14 2 0 6586.23 6606.28 231.80 o 16 2 0 3734.90 3619.33 239.15 o 18 2 0 2314.17 2364.70 364.14 o 20 2 0 185.43 165.81 295.42 o 3 3 0 67709.77 63099.50 251.68 o 5 3 0 1023.36 757.76 113.93 o 7 3 0 52890.17 53677.68 232.20 o 9 3 0 18048.32 17385.96 245.54 o 11 3 0 46.34 -87.01 183.41 o 13 3 0 2379.78 2351.59 210.45 o 15 3 0 1844.98 1754.52 221.62 o 17 3 0 567.96 918.18 224.25 o 19 3 0 78.26 124.66 288.05 o 21 3 0 3.45 229.19 308.02 o 0 4 0 3421.66 3205.77 104.12 o 2 4 0 25454.20 27449.58 179.23 o 4 4 0 2.11 47.48 84.64 o 6 4 0 6043.41 6002.45 135.17 o 8 4 0 15582.53 14839.84 258.92 o 10 4 0 14818.79 14113.65 272.47 o 12 4 0 272.97 98.40 213.23 o 14 4 0 6253.48 5851.35 243.56 o 16 4 0 2912.58 3167.27 263.52 o 18 4 0 1699.87 1544.91 266.28 o 20 4 0 237.76 156.84 345.05 o 1 5 0 588.36 681.64 80.46 o 3 5 0 1377.33 1361.16 85.15 o 5 5 0 40.78 91.49 100.23 o 7 5 0 36204.81 37270.41 259.59 o 9 5 0 16059.44 16749.42 227.53 o 11 5 0 10516.13 9724.75 261.18 o 13 5 0 390.18 394.54 219.31 o 15 5 0 1511.17 1713.47 251.29 o 17 5 0 5170.40 5606.18 301.02 o 19 5 0 258.43 497.29 324.51 o 21 5 0 225.79 683.04 438.00 o 0 6 0 27846.53 26449.09 308.65 o 2 6 0 13287.10 14642.53 144.49 o 4 6 0 10468.99 11803.32 139.66 o 6 6 0 7889.41 8150.08 139.06 o 8 6 0 3453.16 3217.73 168.03 o 10 6 0 1453.25 1636.77 183.05 o 12 6 0 173.71 308.86 256.84 o 14 6 0 4.90 -196.26 293.37 o 16 6 0 785.55 404.26 311.68 o 18 6 0 1036.21 974.35 324.41 o 20 6 0 1142.24 955.33 427.99 o 1 7 0 32173.14 32294.90 256.41 o 3 7 0 34.21 50.84 107.69 o 5 7 0 31098.19 30220.13 231.00 o 7 7 0 7244.02 7092.69 125.09 o 9 7 0 6352.51 6123.99 179.94 o 11 7 0 2865.00 3070.34 271.37 o 13 7 0 705.29 572.63 266.86 o 15 7 0 203.55 -20.97 297.71 o 17 7 0 3738.98 3899.74 344.65 o 19 7 0 1629.46 1514.33 335.87 o 0 8 0 47.82 105.95 137.41 o 2 8 0 2943.71 3404.47 89.05 o 4 8 0 336.05 192.37 115.03 o 6 8 0 2961.21 3238.00 206.07 o 8 8 0 359.05 328.56 95.74 o 10 8 0 460.19 362.42 152.04 o 12 8 0 722.39 551.89 240.42 o 14 8 0 0.92 15.82 285.65 o 16 8 0 581.78 624.07 308.03 o 18 8 0 54.99 -21.36 322.90 o 1 9 0 10304.39 9643.83 138.35 o 3 9 0 11051.63 10945.21 145.79 o 5 9 0 2610.55 2427.48 139.74 o 7 9 0 2746.09 2560.33 222.37 o 9 9 0 9031.20 8774.87 137.97 o 11 9 0 588.74 364.77 229.52 o 13 9 0 4523.75 4104.13 288.43 o 15 9 0 1296.65 1532.76 276.93 o 17 9 0 973.20 618.50 282.58 o 19 9 0 361.59 483.89 320.42 o 0 10 0 3312.86 3300.38 171.15 o 2 10 0 3498.13 3502.04 99.21 o 4 10 0 2254.01 2349.92 129.28 o 6 10 0 5914.03 5769.57 196.39 o 8 10 0 3819.91 3619.73 215.70 o 10 10 0 289.50 221.25 229.35 o 12 10 0 86.51 79.89 242.64 o 14 10 0 11.80 73.37 252.30 o 16 10 0 108.07 185.63 286.75 o 18 10 0 1.22 -25.37 302.96 o 1 11 0 4177.90 4036.48 125.12 o 3 11 0 1156.44 1289.44 132.25 o 5 11 0 525.02 395.94 131.79 o 7 11 0 448.60 486.48 186.77 o 9 11 0 3752.04 3785.13 223.32 o 11 11 0 904.36 866.90 243.34 o 13 11 0 16.74 -63.21 258.07 o 15 11 0 530.40 873.62 285.07 o 17 11 0 1908.33 1775.61 297.28 o 0 12 0 1322.35 1252.36 107.57 o 2 12 0 1105.38 1028.25 91.95 o 4 12 0 406.16 427.11 131.78 o 6 12 0 1156.95 1038.13 165.90 o 8 12 0 2810.56 2397.75 221.07 o 10 12 0 1012.33 845.07 218.19 o 12 12 0 63.30 145.88 228.64 o 14 12 0 221.88 246.11 237.02 o 16 12 0 1385.56 1279.54 259.05 o 1 13 0 3581.91 3823.15 118.83 o 3 13 0 1476.79 1434.62 139.16 o 5 13 0 1116.69 1104.15 167.53 o 7 13 0 1011.07 1183.15 185.87 o 9 13 0 742.40 619.89 200.24 o 11 13 0 86.17 88.67 222.29 o 13 13 0 1.07 96.95 243.33 o 15 13 0 60.29 -32.81 256.67 o 0 14 0 108.47 192.85 162.00 o 2 14 0 1109.57 913.45 140.56 o 4 14 0 6.78 53.58 138.44 o 6 14 0 220.43 154.04 172.72 o 8 14 0 2511.21 2812.44 207.12 o 10 14 0 416.21 328.93 205.99 o 12 14 0 290.68 355.77 258.07 o 14 14 0 62.95 401.81 263.18 o 1 15 0 2.33 157.14 190.73 o 3 15 0 714.07 450.51 156.53 o 5 15 0 486.82 503.02 206.03 o 7 15 0 555.34 482.52 240.95 o 9 15 0 273.61 289.79 252.43 o 11 15 0 2.34 86.81 264.69 o 13 15 0 27.77 263.43 282.67 o 0 16 0 1854.76 2617.99 318.68 o 2 16 0 417.76 521.55 208.88 o 4 16 0 46.41 152.94 248.79 o 6 16 0 288.50 207.27 221.53 o 8 16 0 1289.88 1333.41 249.58 o 10 16 0 345.69 708.60 269.05 o 1 17 0 87.59 119.40 210.61 o 3 17 0 0.15 75.44 258.64 o 5 17 0 12.53 137.85 263.76 o 7 17 0 10.23 -31.27 299.08 o 9 17 0 7.44 217.77 328.36 o 0 18 0 1566.30 1802.09 321.61 o 2 18 0 1044.74 1053.95 242.69 o 4 18 0 35.40 134.74 278.02 o 6 18 0 1234.57 1000.04 276.31 o 1 19 0 658.81 398.38 268.34 o -21 1 1 1702.65 1748.14 331.80 o -19 1 1 67.92 339.72 280.25 o -17 1 1 637.76 972.64 205.26 o -15 1 1 4491.63 4479.59 183.78 o -13 1 1 2784.01 2855.52 161.66 o -11 1 1 6745.20 6737.25 148.17 o -9 1 1 32994.03 35569.61 220.86 o -7 1 1 32788.73 32099.66 167.25 o -5 1 1 143909.94 152136.30 579.67 o 5 1 1 8461.64 7749.29 102.53 o 7 1 1 24301.30 25417.72 157.22 o 9 1 1 36024.66 35566.34 232.99 o 11 1 1 435.32 340.85 139.93 o 13 1 1 294.66 481.24 184.41 o 15 1 1 45.66 186.44 242.97 o 17 1 1 502.55 733.48 259.93 o 19 1 1 5041.38 5130.83 361.05 o 21 1 1 941.41 1025.48 301.40 o -22 2 1 241.75 631.32 332.25 o -20 2 1 486.57 534.41 347.13 o -18 2 1 595.02 734.55 229.74 o -16 2 1 379.81 392.77 213.22 o -14 2 1 32.80 131.10 199.91 o -12 2 1 9.40 28.90 136.00 o -10 2 1 5356.21 5994.97 158.32 o -8 2 1 12047.60 12097.46 249.56 o -6 2 1 11651.79 11060.35 109.49 o -4 2 1 135356.56 133206.20 571.02 o 4 2 1 10964.51 11007.74 122.22 o 6 2 1 31400.22 29891.27 146.80 o 8 2 1 20580.45 21589.44 167.84 o 10 2 1 63.10 20.88 130.93 o 12 2 1 111.16 155.49 138.98 o 14 2 1 53.21 121.28 153.12 o 16 2 1 1.02 128.98 256.14 o 18 2 1 81.91 336.29 276.46 o 20 2 1 240.51 304.65 294.12 o -21 3 1 1337.37 1261.49 356.63 o -19 3 1 924.84 994.64 243.73 o -17 3 1 157.32 66.54 228.38 o -15 3 1 10595.09 10031.23 268.62 o -13 3 1 13969.30 13132.03 274.85 o -11 3 1 450.18 317.17 185.57 o -9 3 1 19892.88 20856.62 397.07 o -7 3 1 60152.02 62214.82 386.17 o -5 3 1 14098.45 16567.34 139.20 o -3 3 1 60403.35 66951.27 368.81 o 1 3 1 40286.20 41672.89 279.46 o 3 3 1 6691.80 6319.95 95.94 o 5 3 1 28467.90 29201.83 234.50 o 7 3 1 311.03 326.44 88.15 o 9 3 1 5896.10 6343.87 140.01 o 11 3 1 28021.25 27052.18 230.83 o 13 3 1 7931.29 7836.19 179.71 o 15 3 1 673.09 675.69 214.42 o 17 3 1 4039.92 4191.42 300.25 o 19 3 1 1811.21 1952.13 296.69 o 21 3 1 4.19 88.20 300.62 o -20 4 1 1031.08 1537.02 383.45 o -18 4 1 362.32 342.51 245.19 o -16 4 1 604.73 580.61 227.93 o -14 4 1 16290.31 15351.11 293.92 o -12 4 1 19443.10 19104.42 289.32 o -10 4 1 10014.17 9613.45 248.87 o -8 4 1 13672.08 12862.99 250.75 o -6 4 1 15986.81 16439.14 157.73 o -4 4 1 36.78 44.62 87.70 o -2 4 1 141553.78 152255.88 347.12 o 0 4 1 3031.86 3376.25 68.94 o 2 4 1 25212.66 26782.59 180.48 o 4 4 1 250.00 227.85 73.70 o 6 4 1 1193.59 1196.69 108.25 o 8 4 1 7437.89 7686.05 222.06 o 10 4 1 22316.64 22466.11 306.68 o 12 4 1 9742.34 9620.59 273.51 o 14 4 1 432.54 151.67 226.05 o 16 4 1 3813.15 3952.82 279.66 o 18 4 1 1007.28 1267.89 315.11 o 20 4 1 123.90 347.04 345.92 o -21 5 1 577.57 1070.41 340.27 o -19 5 1 576.63 713.39 428.92 o -17 5 1 848.46 625.43 297.66 o -15 5 1 4652.82 4170.84 316.80 o -13 5 1 1702.02 1927.42 279.16 o -11 5 1 230.23 226.29 234.09 o -9 5 1 520.82 472.55 171.78 o -7 5 1 23918.79 25202.00 228.10 o -5 5 1 5345.87 5826.33 119.22 o -3 5 1 25102.44 26113.19 180.20 o -1 5 1 30751.87 30807.87 167.97 o 1 5 1 16842.51 15803.47 115.56 o 3 5 1 13033.00 13409.01 106.28 o 5 5 1 138.45 161.24 122.90 o 7 5 1 2374.03 2769.20 160.17 o 9 5 1 617.12 597.65 149.81 o 11 5 1 1467.41 1597.23 218.63 o 13 5 1 1296.24 942.76 228.53 o 15 5 1 1194.72 1091.41 256.48 o 17 5 1 40.29 60.89 257.45 o 19 5 1 1698.71 2072.58 359.25 o -20 6 1 762.39 1039.13 340.59 o -18 6 1 38.66 -74.27 313.06 o -16 6 1 1358.82 1363.25 385.30 o -14 6 1 7942.57 7885.41 334.89 o -12 6 1 9662.58 10000.45 319.15 o -10 6 1 25.49 26.39 169.89 o -8 6 1 3283.88 3222.77 172.58 o -6 6 1 38239.05 41750.87 363.00 o -4 6 1 13150.93 13873.62 140.24 o -2 6 1 52884.03 53813.93 316.65 o 0 6 1 2621.91 2876.11 83.26 o 2 6 1 20301.78 18828.28 116.95 o 4 6 1 15326.25 13748.48 119.09 o 6 6 1 6847.49 6249.44 115.28 o 8 6 1 9948.31 10003.08 290.80 o 10 6 1 14784.12 15660.59 288.09 o 12 6 1 8326.49 7932.21 271.33 o 14 6 1 6992.57 6947.62 291.82 o 16 6 1 234.68 79.19 249.36 o 18 6 1 4204.33 4263.77 448.98 o 20 6 1 1172.53 1653.89 453.12 o -19 7 1 1284.67 1362.22 329.61 o -17 7 1 14.82 -46.75 302.08 o -15 7 1 173.21 141.98 285.49 o -13 7 1 1006.02 753.65 264.97 o -11 7 1 231.59 176.38 243.17 o -9 7 1 2204.97 2162.21 154.16 o -7 7 1 12509.51 13290.26 170.84 o -5 7 1 11294.22 11604.20 135.49 o -3 7 1 26181.77 27776.95 171.31 o -1 7 1 452.55 405.00 92.26 o 1 7 1 682.88 700.44 103.28 o 3 7 1 448.71 674.18 87.76 o 5 7 1 513.76 480.53 58.48 o 7 7 1 35.57 -62.37 103.74 o 9 7 1 170.68 237.44 149.59 o 11 7 1 48.24 83.05 253.93 o 13 7 1 85.03 154.92 271.19 o 15 7 1 1010.34 629.80 292.71 o 17 7 1 1882.03 1599.14 325.23 o 19 7 1 0.70 70.05 429.49 o -20 8 1 90.73 200.93 335.60 o -18 8 1 1043.02 653.63 324.72 o -16 8 1 4248.80 4087.38 338.20 o -14 8 1 2259.95 2051.01 295.10 o -12 8 1 523.96 651.91 230.60 o -10 8 1 7.01 -10.44 150.42 o -8 8 1 24.96 67.08 81.23 o -6 8 1 19634.88 19641.96 272.76 o -4 8 1 11792.42 11602.54 160.40 o -2 8 1 7735.73 8144.59 131.62 o 0 8 1 39816.20 38822.13 273.50 o 2 8 1 20885.50 19022.60 180.51 o 4 8 1 13378.57 13136.89 142.80 o 6 8 1 59.99 65.91 54.93 o 8 8 1 13339.72 12611.13 157.70 o 10 8 1 2977.70 3017.83 172.73 o 12 8 1 554.57 497.53 237.24 o 14 8 1 7.65 81.05 277.33 o 16 8 1 282.20 221.87 309.88 o 18 8 1 745.84 836.17 334.29 o -19 9 1 18.68 -104.50 333.64 o -17 9 1 88.76 -88.69 292.10 o -15 9 1 537.67 771.12 262.91 o -13 9 1 179.91 125.54 237.83 o -11 9 1 424.10 297.43 228.07 o -9 9 1 445.37 385.32 62.00 o -7 9 1 1202.97 1067.09 200.23 o -5 9 1 53.67 113.71 119.98 o -3 9 1 1333.47 1510.83 111.80 o -1 9 1 1.22 -20.01 86.90 o 1 9 1 10197.01 10214.46 152.55 o 3 9 1 16067.37 15889.43 137.08 o 5 9 1 5722.29 5790.96 151.13 o 7 9 1 70.36 39.33 54.65 o 9 9 1 974.43 1062.71 106.86 o 11 9 1 350.96 236.42 233.74 o 13 9 1 341.39 618.87 250.91 o 15 9 1 58.24 148.58 267.57 o 17 9 1 195.05 298.25 298.66 o 19 9 1 121.17 -171.60 349.26 o -18 10 1 231.20 192.23 306.07 o -16 10 1 1783.80 2313.13 294.49 o -14 10 1 2461.37 2603.05 275.48 o -12 10 1 1262.10 929.43 256.09 o -10 10 1 2931.46 2891.51 237.33 o -8 10 1 5956.77 5858.64 247.57 o -6 10 1 12660.58 12044.80 206.61 o -4 10 1 487.81 326.74 107.34 o -2 10 1 1892.63 1849.48 78.78 o 0 10 1 210.23 273.58 79.56 o 2 10 1 3013.28 2930.23 114.03 o 4 10 1 9967.12 10040.80 155.03 o 6 10 1 5.96 46.68 59.34 o 8 10 1 911.26 860.82 102.15 o 10 10 1 2993.08 2930.69 227.72 o 12 10 1 1100.85 1325.71 252.41 o 14 10 1 137.18 218.17 276.79 o 16 10 1 509.82 492.80 286.91 o 18 10 1 501.52 292.76 303.03 o -17 11 1 10.48 78.38 289.92 o -15 11 1 1680.09 2155.01 287.40 o -13 11 1 806.08 980.78 268.57 o -11 11 1 460.48 429.88 249.10 o -9 11 1 1849.37 2170.60 234.33 o -7 11 1 4395.87 4143.06 191.75 o -5 11 1 406.80 432.69 123.21 o -3 11 1 434.71 442.47 109.40 o -1 11 1 1573.06 1598.22 86.46 o 1 11 1 1615.54 1447.09 113.53 o 3 11 1 5696.00 5727.11 103.08 o 5 11 1 2.95 69.78 140.97 o 7 11 1 757.34 618.17 201.95 o 9 11 1 2823.29 2967.77 230.46 o 11 11 1 210.38 198.09 215.18 o 13 11 1 9.28 143.91 231.31 o 15 11 1 188.29 378.97 237.29 o 17 11 1 528.36 395.60 257.14 o -16 12 1 1105.38 1140.36 289.76 o -14 12 1 1478.17 1616.20 291.67 o -12 12 1 502.38 407.20 260.52 o -10 12 1 950.24 831.87 194.13 o -8 12 1 2229.49 2345.98 195.00 o -6 12 1 1067.32 963.49 163.68 o -4 12 1 554.73 542.85 149.95 o -2 12 1 325.75 382.62 72.37 o 0 12 1 1255.57 1079.57 82.26 o 2 12 1 3314.24 3376.85 112.60 o 4 12 1 4319.87 4418.61 149.90 o 6 12 1 292.46 308.09 145.41 o 8 12 1 502.11 354.22 202.44 o 10 12 1 574.32 352.05 218.86 o 12 12 1 2745.29 2735.82 250.46 o 14 12 1 1446.49 1395.70 253.11 o 16 12 1 11.80 127.49 257.13 o -15 13 1 2113.90 1922.86 286.27 o -13 13 1 1598.30 1702.10 235.46 o -11 13 1 914.10 939.14 217.24 o -9 13 1 1136.15 1324.34 196.41 o -7 13 1 756.49 752.80 178.01 o -5 13 1 5122.01 5016.95 187.84 o -3 13 1 5956.73 5578.97 158.71 o -1 13 1 58.54 27.27 96.76 o 1 13 1 2181.22 2185.27 115.62 o 3 13 1 292.38 252.24 134.77 o 5 13 1 123.35 98.89 139.68 o 7 13 1 23.20 -4.06 208.71 o 9 13 1 594.30 738.39 223.96 o 11 13 1 922.07 909.59 234.57 o 13 13 1 3444.44 3810.63 268.18 o 15 13 1 30.87 40.65 252.02 o -14 14 1 75.62 221.39 270.76 o -12 14 1 80.79 141.79 264.91 o -10 14 1 148.38 93.22 245.15 o -8 14 1 287.81 -0.11 235.66 o -6 14 1 60.24 86.29 165.31 o -4 14 1 42.42 1.60 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