#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210527.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_2210527_Fobs loop_ _publ_author_name 'Zhan, Qing-Guang' 'Li, Guo-Bi' 'Zeng, Rong-Hua' 'Zeng, He-Ping' 'Cai, Yue-Peng' _publ_section_title ; Bis(methyl 2-pyridylmethylidenehydrazinecarbodithioato)cobalt(III) perchlorate ; _journal_coeditor_code BV2033 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2639 _journal_page_last m2641 _journal_volume 62 _journal_year 2006 _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 93.249 _cell_angle_gamma 90.000 _cell_length_a 10.7833 _cell_length_b 12.0492 _cell_length_c 17.6132 _exptl_crystal_F_000 1176.00 _reflns_d_resolution_high 0.7799 _[local]_cod_data_source_file bv2033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 285.52 _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 1 0 0 18572.01 17596.54 292.33 o 2 0 0 5736.64 5999.57 75.30 o 3 0 0 30.38 5.35 7.17 o 4 0 0 34749.83 37246.10 417.51 o 5 0 0 8732.93 9544.34 126.71 o 6 0 0 65.96 13.30 14.80 o 7 0 0 1390.16 1160.54 39.17 o 8 0 0 2096.70 2137.46 55.23 o 9 0 0 775.16 785.16 49.21 o 10 0 0 60.85 23.01 29.35 o 11 0 0 450.32 303.82 57.74 o 12 0 0 154.71 200.48 60.65 o 13 0 0 229.30 144.02 68.32 o 1 1 0 8955.31 10144.26 109.95 o 2 1 0 18317.52 20722.66 148.20 o 3 1 0 45.56 13.83 5.59 o 4 1 0 4655.97 4820.22 50.18 o 5 1 0 6278.17 7000.46 70.30 o 6 1 0 349.89 301.89 19.04 o 7 1 0 0.99 -9.63 12.47 o 8 1 0 96.73 81.80 23.09 o 9 1 0 1431.99 1330.16 33.99 o 10 1 0 1895.66 1920.64 50.92 o 11 1 0 10.05 38.47 34.18 o 12 1 0 338.46 245.49 45.02 o 13 1 0 98.66 84.84 47.08 o 0 2 0 2382.47 2997.32 57.64 o 1 2 0 378.01 330.15 10.87 o 2 2 0 55.39 72.76 7.46 o 3 2 0 0.62 -5.19 5.19 o 4 2 0 7854.54 8166.81 76.47 o 5 2 0 2611.71 3058.32 39.22 o 6 2 0 1608.54 1701.52 41.39 o 7 2 0 1181.01 1116.21 30.12 o 8 2 0 394.37 421.39 26.08 o 9 2 0 205.79 183.52 33.06 o 10 2 0 534.95 669.65 40.14 o 11 2 0 899.55 865.01 42.96 o 12 2 0 649.28 777.99 81.36 o 13 2 0 177.79 95.14 50.68 o 1 3 0 7828.66 9353.77 92.92 o 2 3 0 7036.78 7963.61 71.23 o 3 3 0 2394.36 2713.74 32.07 o 4 3 0 42.76 26.19 9.98 o 5 3 0 225.83 210.16 14.87 o 6 3 0 1507.88 1526.66 29.48 o 7 3 0 4.30 1.52 13.27 o 8 3 0 519.74 534.18 30.99 o 9 3 0 291.48 268.40 42.68 o 10 3 0 367.49 378.61 35.07 o 11 3 0 29.99 -15.45 29.70 o 12 3 0 4.59 -15.93 40.88 o 13 3 0 394.05 277.58 55.74 o 0 4 0 4846.70 5341.85 104.53 o 1 4 0 7229.87 7777.85 101.94 o 2 4 0 1497.07 1680.03 26.97 o 3 4 0 28.72 13.71 7.02 o 4 4 0 72.23 55.28 9.05 o 5 4 0 1271.96 1334.98 25.18 o 6 4 0 1368.44 1345.68 28.03 o 7 4 0 7592.24 7215.06 96.61 o 8 4 0 4666.84 4670.23 76.52 o 9 4 0 1.66 -7.28 23.67 o 10 4 0 17.58 11.88 26.32 o 11 4 0 1358.21 1258.51 58.46 o 12 4 0 2355.23 2375.23 64.67 o 13 4 0 57.61 22.25 50.59 o 1 5 0 125.23 161.13 16.92 o 2 5 0 4758.00 4973.60 63.58 o 3 5 0 2330.95 2434.22 37.09 o 4 5 0 2147.10 2183.86 35.63 o 5 5 0 3751.75 3599.18 46.03 o 6 5 0 82.86 41.66 16.93 o 7 5 0 231.85 218.34 24.40 o 8 5 0 44.36 44.95 22.96 o 9 5 0 1020.89 968.59 49.01 o 10 5 0 93.95 105.03 35.85 o 11 5 0 6.04 -2.64 30.70 o 12 5 0 292.20 243.09 41.36 o 13 5 0 36.24 -40.15 41.10 o 0 6 0 4473.61 4764.50 104.07 o 1 6 0 4840.27 5105.30 77.69 o 2 6 0 1249.13 1402.49 28.60 o 3 6 0 882.32 983.40 24.06 o 4 6 0 863.95 858.94 23.91 o 5 6 0 917.63 909.28 23.41 o 6 6 0 220.76 161.19 24.50 o 7 6 0 48.61 34.83 23.60 o 8 6 0 182.61 88.12 30.92 o 9 6 0 91.29 86.08 26.56 o 10 6 0 135.40 118.53 30.59 o 11 6 0 382.87 417.86 45.95 o 12 6 0 118.37 84.43 39.39 o 1 7 0 2646.66 3054.14 57.31 o 2 7 0 4479.87 4492.43 77.95 o 3 7 0 751.55 805.07 38.13 o 4 7 0 1387.54 1399.33 37.75 o 5 7 0 1160.76 1091.96 41.05 o 6 7 0 1261.56 1327.51 44.73 o 7 7 0 521.33 533.28 32.92 o 8 7 0 27.26 26.71 24.69 o 9 7 0 1012.13 1064.63 62.61 o 10 7 0 825.38 764.06 45.23 o 11 7 0 0.76 -6.21 34.70 o 12 7 0 144.89 137.47 42.22 o 0 8 0 21806.02 21786.51 379.07 o 1 8 0 3797.99 3875.05 118.89 o 2 8 0 364.14 398.29 21.38 o 3 8 0 2590.12 2503.21 44.87 o 4 8 0 5366.92 5155.36 234.59 o 5 8 0 3364.03 3229.64 74.17 o 6 8 0 57.39 26.30 26.47 o 7 8 0 81.96 36.82 27.44 o 8 8 0 347.59 325.27 39.63 o 9 8 0 201.60 143.87 32.39 o 10 8 0 0.89 -24.27 32.77 o 11 8 0 68.79 -8.13 36.78 o 1 9 0 671.15 766.71 28.28 o 2 9 0 453.11 390.17 24.37 o 3 9 0 3400.45 3394.68 74.94 o 4 9 0 3.23 2.92 42.59 o 5 9 0 241.08 237.88 38.35 o 6 9 0 110.12 122.11 31.21 o 7 9 0 310.83 328.31 40.01 o 8 9 0 47.90 37.28 34.43 o 9 9 0 183.13 242.81 44.95 o 10 9 0 135.66 59.38 36.49 o 11 9 0 25.54 17.36 41.07 o 0 10 0 116.21 137.54 36.76 o 1 10 0 105.06 106.12 20.91 o 2 10 0 388.19 414.69 28.28 o 3 10 0 293.94 348.70 36.08 o 4 10 0 840.56 875.88 44.05 o 5 10 0 9.71 -23.69 27.89 o 6 10 0 67.43 66.88 32.02 o 7 10 0 288.98 370.37 43.48 o 8 10 0 96.78 107.14 39.58 o 9 10 0 0.57 -14.63 41.11 o 10 10 0 259.85 208.40 79.53 o 1 11 0 98.28 110.30 36.17 o 2 11 0 372.48 433.23 53.81 o 3 11 0 1277.03 1343.40 53.43 o 4 11 0 688.11 706.36 50.56 o 5 11 0 132.57 126.14 34.90 o 6 11 0 42.99 15.50 34.63 o 7 11 0 149.01 198.69 41.88 o 8 11 0 54.64 3.96 41.10 o 9 11 0 0.87 35.13 47.65 o 0 12 0 9.83 -32.84 40.50 o 1 12 0 9.95 -2.19 30.47 o 2 12 0 77.07 73.37 31.41 o 3 12 0 683.91 669.73 44.18 o 4 12 0 202.20 222.40 97.23 o 5 12 0 8.44 -9.46 34.72 o 6 12 0 290.08 250.77 62.20 o 7 12 0 527.76 578.60 65.72 o 8 12 0 368.79 345.40 54.95 o 1 13 0 264.61 397.91 132.89 o 2 13 0 138.50 88.28 48.71 o 3 13 0 430.76 449.98 70.69 o 4 13 0 283.02 325.80 102.15 o 5 13 0 736.92 914.15 65.65 o 6 13 0 103.77 74.96 44.67 o 7 13 0 5.16 -19.01 48.24 o 0 14 0 171.20 239.15 65.21 o 1 14 0 62.77 117.02 56.91 o 2 14 0 15.66 -57.48 67.72 o 3 14 0 2.70 36.66 42.14 o 4 14 0 201.22 213.35 47.98 o 5 14 0 325.25 287.64 53.67 o 1 15 0 136.25 153.15 51.40 o 2 15 0 73.90 80.36 66.40 o 3 15 0 7.29 -35.12 50.16 o -13 1 1 22.42 -43.46 44.62 o -12 1 1 35.11 22.52 39.93 o -11 1 1 4.78 -32.67 32.67 o -10 1 1 15.09 21.35 33.28 o -9 1 1 1188.06 1057.99 36.96 o -8 1 1 611.55 623.46 23.80 o -7 1 1 7154.86 6916.47 92.22 o -6 1 1 37.41 18.84 10.56 o -5 1 1 3387.89 3308.74 34.99 o -4 1 1 3590.90 4088.12 38.35 o -3 1 1 13908.94 14996.02 141.94 o -2 1 1 157.14 220.09 9.95 o -1 1 1 3432.72 3689.02 38.55 o 0 1 1 44.42 24.50 3.74 o 1 1 1 18589.01 21253.36 168.05 o 2 1 1 4510.02 5018.67 45.88 o 3 1 1 11087.06 12467.82 105.47 o 4 1 1 3350.99 2961.77 35.82 o 5 1 1 6312.78 5865.05 61.77 o 6 1 1 2083.72 2150.30 34.33 o 7 1 1 3254.74 3168.21 46.04 o 8 1 1 1.62 -4.86 15.02 o 9 1 1 1030.13 977.35 30.58 o 10 1 1 40.14 10.86 24.22 o 11 1 1 321.30 328.38 72.07 o 12 1 1 374.71 352.23 84.23 o 13 1 1 555.06 544.24 60.67 o -13 2 1 62.68 12.54 47.57 o -12 2 1 1918.62 1940.74 73.38 o -11 2 1 166.38 126.01 37.95 o -10 2 1 84.52 77.17 26.13 o -9 2 1 268.26 261.78 27.89 o -8 2 1 581.98 571.75 23.17 o -7 2 1 2202.07 2262.30 37.49 o -6 2 1 352.18 258.80 22.15 o -5 2 1 28437.42 30264.54 246.57 o -4 2 1 6922.83 7251.26 69.01 o -3 2 1 30.37 22.05 7.48 o -2 2 1 531.42 586.53 23.57 o -1 2 1 38120.57 44389.06 346.20 o 0 2 1 6452.29 8356.07 100.61 o 1 2 1 14012.14 16360.25 200.67 o 2 2 1 547.52 485.98 12.91 o 3 2 1 12826.73 13347.27 113.08 o 4 2 1 2929.84 3202.22 38.15 o 5 2 1 922.30 908.78 22.24 o 6 2 1 33.35 41.69 12.69 o 7 2 1 3009.63 2832.48 43.20 o 8 2 1 101.63 73.44 16.94 o 9 2 1 359.22 462.54 32.81 o 10 2 1 736.84 715.53 35.95 o 11 2 1 728.98 827.84 44.23 o 12 2 1 23.26 17.04 40.24 o 13 2 1 20.57 16.67 48.23 o -13 3 1 279.36 243.36 53.63 o -12 3 1 3.62 -0.60 40.45 o -11 3 1 65.28 39.95 36.30 o -10 3 1 1113.06 1132.58 52.55 o -9 3 1 4628.61 4672.26 78.88 o -8 3 1 2279.52 2121.85 48.65 o -7 3 1 1700.32 1711.75 32.67 o -6 3 1 2843.03 2724.24 38.84 o -5 3 1 9400.11 9851.97 92.81 o -4 3 1 3817.76 4000.23 54.51 o -3 3 1 129.99 110.81 17.78 o -2 3 1 1010.47 1067.77 15.99 o -1 3 1 725.15 779.40 15.20 o 0 3 1 243.74 309.74 12.09 o 1 3 1 291.08 420.58 12.31 o 2 3 1 1246.80 1166.85 26.62 o 3 3 1 9596.15 10582.80 93.60 o 4 3 1 10016.58 10645.10 96.70 o 5 3 1 4892.09 5020.07 56.15 o 6 3 1 406.67 369.09 17.79 o 7 3 1 4220.69 4047.87 54.15 o 8 3 1 840.74 815.77 33.03 o 9 3 1 5.73 -13.60 22.11 o 10 3 1 57.03 60.76 26.82 o 11 3 1 14.98 -13.85 30.32 o 12 3 1 513.99 653.26 74.67 o 13 3 1 196.91 247.24 53.96 o -13 4 1 91.68 138.32 51.69 o -12 4 1 191.78 198.89 37.96 o -11 4 1 239.96 165.85 33.36 o -10 4 1 35.71 6.54 25.69 o -9 4 1 191.07 164.08 33.24 o -8 4 1 16.94 1.09 23.24 o -7 4 1 64.83 58.60 21.80 o -6 4 1 8.03 13.22 12.66 o -5 4 1 1.92 -6.67 14.73 o -4 4 1 2.42 7.12 10.02 o -3 4 1 180.13 229.78 11.48 o -2 4 1 629.16 571.46 14.80 o -1 4 1 6081.71 7196.37 103.20 o 0 4 1 868.55 851.55 37.99 o 1 4 1 2682.03 3012.31 48.88 o 2 4 1 1291.42 1394.38 25.06 o 3 4 1 62.57 66.51 11.14 o 4 4 1 259.45 250.47 13.73 o 5 4 1 2132.71 2369.50 34.92 o 6 4 1 62.34 42.17 12.67 o 7 4 1 255.75 290.97 20.11 o 8 4 1 2021.81 1966.10 47.98 o 9 4 1 71.80 37.37 23.76 o 10 4 1 6.43 -6.39 26.42 o 11 4 1 0.60 -30.61 30.61 o 12 4 1 92.20 55.54 36.72 o 13 4 1 42.33 -7.67 50.27 o -13 5 1 70.11 61.18 56.60 o -12 5 1 88.70 84.42 54.79 o -11 5 1 727.99 801.81 43.83 o -10 5 1 1269.86 1465.72 64.30 o -9 5 1 2231.05 2079.31 52.19 o -8 5 1 5107.30 5097.76 80.92 o -7 5 1 583.06 541.86 35.79 o -6 5 1 2323.69 2052.32 43.57 o -5 5 1 4794.19 4716.50 67.53 o -4 5 1 6833.68 6828.72 68.86 o -3 5 1 707.40 729.87 18.82 o -2 5 1 1787.79 1855.57 30.55 o -1 5 1 296.78 244.39 13.06 o 0 5 1 1541.26 1463.70 31.92 o 1 5 1 2113.59 2012.23 39.49 o 2 5 1 700.33 622.27 21.60 o 3 5 1 418.15 391.23 16.56 o 4 5 1 1020.83 838.05 20.28 o 5 5 1 526.78 476.39 18.09 o 6 5 1 18.05 4.38 12.99 o 7 5 1 176.63 69.31 20.12 o 8 5 1 3721.80 3747.94 69.03 o 9 5 1 1287.13 1264.82 43.82 o 10 5 1 18.29 -0.20 29.15 o 11 5 1 92.74 45.40 43.95 o 12 5 1 306.94 289.33 77.12 o -12 6 1 1097.70 1078.06 52.01 o -11 6 1 403.17 438.12 49.37 o -10 6 1 26.90 5.01 28.70 o -9 6 1 743.05 665.06 39.36 o -8 6 1 2596.46 2477.75 55.65 o -7 6 1 1599.47 1594.34 42.69 o -6 6 1 40.41 33.95 17.16 o -5 6 1 554.45 500.59 28.82 o -4 6 1 2043.30 1920.26 36.36 o -3 6 1 320.48 356.63 16.22 o -2 6 1 2.11 8.68 9.70 o -1 6 1 1790.98 1688.22 35.72 o 0 6 1 102.57 140.23 16.11 o 1 6 1 97.94 85.97 14.25 o 2 6 1 38.23 29.08 10.97 o 3 6 1 4271.02 3948.66 65.54 o 4 6 1 3482.68 3629.68 53.98 o 5 6 1 471.16 465.86 19.45 o 6 6 1 21.70 -7.83 17.47 o 7 6 1 4824.83 4599.56 76.08 o 8 6 1 4277.40 3872.07 72.09 o 9 6 1 83.75 57.47 27.65 o 10 6 1 1000.73 1010.31 65.49 o 11 6 1 664.73 626.42 59.33 o 12 6 1 292.45 236.31 42.70 o -12 7 1 0.70 -38.68 40.34 o -11 7 1 126.00 101.36 36.75 o -10 7 1 7.82 -30.31 30.31 o -9 7 1 38.70 15.24 27.04 o -8 7 1 585.85 660.38 36.98 o -7 7 1 1361.07 1294.27 59.36 o -6 7 1 42.72 46.94 19.32 o -5 7 1 685.13 599.52 34.21 o -4 7 1 2946.34 2813.04 62.97 o -3 7 1 2735.00 2837.81 45.51 o -2 7 1 4537.42 4864.52 100.13 o -1 7 1 622.99 620.73 21.62 o 0 7 1 3432.96 3937.90 68.00 o 1 7 1 1511.36 1306.12 42.87 o 2 7 1 1303.74 1347.03 30.37 o 3 7 1 7323.20 7190.06 201.53 o 4 7 1 70.55 68.43 18.86 o 5 7 1 848.50 713.95 35.31 o 6 7 1 1469.61 1450.15 49.11 o 7 7 1 427.14 396.62 37.51 o 8 7 1 41.33 28.10 29.06 o 9 7 1 196.05 99.37 37.39 o 10 7 1 73.90 14.80 30.61 o 11 7 1 1.73 -35.23 35.23 o 12 7 1 234.70 195.80 58.51 o -11 8 1 124.19 101.96 39.83 o -10 8 1 1.80 -8.28 32.72 o -9 8 1 140.90 127.22 31.48 o -8 8 1 38.40 34.45 26.28 o -7 8 1 276.81 286.78 29.70 o -6 8 1 27.10 30.08 24.66 o -5 8 1 0.87 -2.33 32.52 o -4 8 1 3291.73 3532.23 75.45 o -3 8 1 133.87 136.34 19.84 o -2 8 1 3113.38 3208.76 51.98 o -1 8 1 488.83 455.30 21.91 o 0 8 1 3131.72 3396.20 65.27 o 1 8 1 3675.93 3735.19 68.97 o 2 8 1 84.79 34.13 14.67 o 3 8 1 270.92 270.64 42.94 o 4 8 1 344.63 412.85 34.88 o 5 8 1 1463.03 1420.48 57.28 o 6 8 1 416.74 424.51 46.70 o 7 8 1 480.53 604.68 78.76 o 8 8 1 326.09 340.69 35.30 o 9 8 1 677.54 772.26 46.47 o 10 8 1 27.15 -32.76 32.76 o 11 8 1 62.25 -2.42 38.05 o -11 9 1 3.81 -39.77 39.77 o -10 9 1 0.96 -1.00 35.14 o -9 9 1 297.74 310.29 47.05 o -8 9 1 77.39 102.29 37.28 o -7 9 1 22.33 -12.39 29.76 o -6 9 1 184.00 146.88 31.71 o -5 9 1 3.36 -4.70 26.77 o -4 9 1 1858.05 1865.44 57.78 o -3 9 1 3600.22 3322.22 79.40 o -2 9 1 1160.08 1171.51 34.25 o -1 9 1 122.18 112.96 18.52 o 0 9 1 29.59 29.63 19.69 o 1 9 1 3542.38 3436.11 68.27 o 2 9 1 1236.07 1280.13 34.12 o 3 9 1 1213.11 1071.99 31.94 o 4 9 1 40.84 6.04 25.90 o 5 9 1 865.37 797.26 44.51 o 6 9 1 45.65 58.03 27.94 o 7 9 1 378.65 389.83 43.15 o 8 9 1 1.08 21.12 33.24 o 9 9 1 403.58 439.21 49.89 o 10 9 1 117.76 127.74 38.39 o 11 9 1 14.13 8.29 41.41 o -10 10 1 0.02 -47.78 47.78 o -9 10 1 62.26 0.96 42.47 o -8 10 1 405.68 488.40 51.20 o -7 10 1 624.33 727.37 55.14 o -6 10 1 9.56 -14.05 31.07 o -5 10 1 1175.42 1127.28 50.79 o -4 10 1 6289.08 6116.03 161.08 o -3 10 1 1641.13 1546.73 53.13 o -2 10 1 247.94 236.53 76.02 o -1 10 1 1852.22 1681.78 40.84 o 0 10 1 3423.07 3496.41 150.40 o 1 10 1 581.22 559.74 28.76 o 2 10 1 746.42 806.41 30.59 o 3 10 1 2113.62 1939.59 57.98 o 4 10 1 998.64 1044.95 46.65 o 5 10 1 202.02 168.51 49.85 o 6 10 1 173.86 141.89 51.31 o 7 10 1 41.53 -1.90 33.78 o 8 10 1 66.35 69.46 37.91 o 9 10 1 252.18 175.93 47.93 o 10 10 1 318.90 414.96 129.84 o -9 11 1 1108.94 995.39 63.20 o -8 11 1 16.12 56.84 42.83 o -7 11 1 145.23 113.02 39.72 o -6 11 1 334.77 346.42 44.17 o -5 11 1 729.27 641.99 43.91 o -4 11 1 64.70 145.47 33.92 o -3 11 1 33.03 42.19 29.62 o -2 11 1 2066.57 1983.84 60.22 o -1 11 1 694.16 679.87 32.16 o 0 11 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