#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/59/2205994.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_2205994_Fobs loop_ _publ_author_name 'Shi, Jing Min' 'Liu, Zhe' 'Lu, Jian Jun' 'Liu, Lian Dong' _publ_section_title ; Diaquadiisothiocyanatobis(pyridine N-oxide)cobalt(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1133 _journal_page_last m1134 _journal_volume 61 _journal_year 2005 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.366 _cell_angle_beta 78.985 _cell_angle_gamma 88.921 _cell_length_a 5.4773 _cell_length_b 11.3257 _cell_length_c 13.7259 _exptl_crystal_F_000 410.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file jh6006Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50225bm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 136.47 _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' 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 0 359.50 0.00 0.41 o 2 0 0 819.42 790.71 36.99 o 3 0 0 668.26 688.20 34.88 o 4 0 0 0.13 1.19 2.12 o 5 0 0 8.29 13.88 5.22 o 6 0 0 29.39 37.29 9.23 o -6 1 0 67.07 84.19 14.13 o -5 1 0 467.36 468.11 29.97 o -4 1 0 1828.23 1888.94 88.03 o -3 1 0 4100.25 4279.50 98.02 o -2 1 0 426.67 387.39 13.99 o -1 1 0 2987.61 3311.02 94.37 o 0 1 0 484.70 547.05 21.94 o 1 1 0 516.21 691.06 28.80 o 2 1 0 619.84 656.78 28.59 o 3 1 0 2797.09 2962.70 87.00 o 4 1 0 1064.28 1128.16 36.63 o 5 1 0 483.42 561.59 32.66 o -6 2 0 310.24 286.38 23.56 o -5 2 0 82.56 95.49 13.98 o -4 2 0 21.09 35.84 8.02 o -3 2 0 367.24 388.84 14.51 o -2 2 0 976.29 1164.81 35.55 o -1 2 0 9937.91 10243.29 288.64 o 0 2 0 1537.60 1843.59 72.61 o 1 2 0 8478.53 9035.39 257.83 o 2 2 0 5647.12 5720.13 164.86 o 3 2 0 783.57 794.34 26.06 o 4 2 0 716.97 734.81 25.54 o 6 2 0 129.86 142.11 17.69 o -6 3 0 115.43 112.35 16.39 o -5 3 0 665.04 698.93 41.93 o -4 3 0 29.98 32.62 8.00 o -3 3 0 1878.38 1984.61 60.06 o -2 3 0 5691.03 6129.62 175.13 o -1 3 0 18623.48 18759.49 527.41 o 0 3 0 61.15 68.18 4.80 o 1 3 0 8.79 600.64 27.93 o 2 3 0 301.02 464.46 16.38 o 3 3 0 2171.81 2256.89 56.11 o 4 3 0 7.30 5.82 1.94 o 5 3 0 903.33 928.17 50.59 o 6 3 0 118.97 112.73 15.80 o -6 4 0 333.32 312.15 26.42 o -5 4 0 219.19 215.77 21.83 o -4 4 0 197.85 153.73 16.59 o -3 4 0 0.92 2.05 1.69 o -2 4 0 93.81 354.92 16.82 o -1 4 0 753.94 934.25 28.91 o 0 4 0 4720.75 5424.85 211.02 o 1 4 0 3733.21 3812.81 90.82 o 2 4 0 9460.91 10095.40 290.15 o 3 4 0 151.39 142.74 8.60 o 4 4 0 207.70 193.40 10.35 o 5 4 0 136.43 183.02 17.70 o 6 4 0 40.94 49.89 10.55 o -5 5 0 93.34 124.16 17.69 o -4 5 0 569.19 583.91 35.92 o -3 5 0 1291.85 1324.89 52.36 o -2 5 0 1971.54 2046.34 61.20 o -1 5 0 4941.51 4881.31 140.07 o 0 5 0 500.84 592.42 27.16 o 1 5 0 295.10 446.34 12.21 o 2 5 0 236.48 300.67 12.17 o 3 5 0 49.24 58.14 8.06 o 4 5 0 420.94 419.14 17.66 o 5 5 0 456.63 464.35 29.55 o -5 6 0 83.81 77.07 13.81 o -4 6 0 627.16 720.88 42.53 o -3 6 0 51.43 58.46 8.54 o -2 6 0 211.00 239.37 13.94 o -1 6 0 106.42 148.88 7.18 o 1 6 0 1553.68 1608.64 40.02 o 2 6 0 1112.48 1041.63 34.03 o 3 6 0 430.47 408.98 16.63 o 4 6 0 994.84 978.34 35.01 o 5 6 0 52.76 45.33 8.78 o -5 7 0 27.97 25.05 8.95 o -4 7 0 291.45 232.08 20.53 o -3 7 0 302.59 290.58 12.99 o -2 7 0 620.91 633.38 22.38 o -1 7 0 2343.03 2460.53 73.28 o 1 7 0 2321.81 2486.11 75.32 o 2 7 0 75.22 76.82 5.69 o 3 7 0 33.96 42.15 6.66 o 4 7 0 12.33 20.14 4.03 o 5 7 0 95.89 114.18 13.17 o -5 8 0 64.92 37.88 10.83 o -4 8 0 321.26 315.69 24.75 o -3 8 0 321.74 338.43 14.84 o -2 8 0 378.51 346.38 14.57 o -1 8 0 103.39 104.72 11.06 o 0 8 0 6.60 5.07 1.79 o 1 8 0 189.73 199.06 14.65 o 2 8 0 733.44 734.79 26.41 o 3 8 0 403.15 392.62 19.10 o 4 8 0 499.93 470.95 45.50 o 5 8 0 47.96 52.25 9.06 o -4 9 0 10.26 11.36 5.48 o -3 9 0 194.26 168.04 16.84 o -2 9 0 149.00 153.99 9.00 o -1 9 0 1173.40 1195.90 38.89 o 0 9 0 772.23 774.10 37.97 o 1 9 0 368.03 393.76 23.94 o 2 9 0 77.91 84.54 7.35 o 3 9 0 281.28 285.25 13.96 o 4 9 0 42.53 52.41 6.61 o -4 10 0 144.12 117.77 16.56 o -3 10 0 102.58 104.19 14.05 o -2 10 0 290.09 293.38 34.72 o -1 10 0 29.26 34.90 6.99 o 0 10 0 67.96 81.80 10.98 o 1 10 0 50.81 75.36 11.39 o 2 10 0 11.90 22.24 10.17 o 3 10 0 111.24 99.60 8.67 o 4 10 0 314.36 298.62 27.60 o -3 11 0 29.30 30.70 7.76 o -2 11 0 118.06 139.49 14.22 o -1 11 0 172.11 168.40 15.95 o 0 11 0 333.00 308.21 21.28 o 1 11 0 378.92 345.56 23.92 o 2 11 0 310.51 292.71 22.13 o 3 11 0 147.75 161.03 11.16 o -2 12 0 418.67 383.28 24.67 o -1 12 0 187.63 177.31 17.03 o 0 12 0 12.64 12.00 5.52 o 1 12 0 18.50 23.96 7.46 o 2 12 0 6.70 10.83 6.27 o -1 13 0 43.04 36.56 8.27 o 0 13 0 0.22 7.08 5.37 o 1 13 0 133.50 150.70 18.42 o -1 -13 1 181.07 142.09 17.38 o 0 -13 1 59.15 51.80 10.17 o 1 -13 1 5.71 11.96 5.24 o -2 -12 1 32.16 34.71 9.76 o -1 -12 1 2.64 7.38 5.12 o 0 -12 1 5.31 17.10 5.97 o 1 -12 1 11.37 13.71 5.39 o 2 -12 1 201.56 235.24 18.33 o -3 -11 1 14.13 21.82 5.08 o -2 -11 1 110.12 123.94 30.29 o -1 -11 1 204.43 204.11 18.97 o 0 -11 1 11.25 13.07 5.20 o 1 -11 1 461.75 462.48 27.10 o 2 -11 1 49.96 61.97 9.40 o 3 -11 1 10.67 24.15 7.31 o -4 -10 1 122.10 120.73 22.20 o -3 -10 1 191.01 186.02 19.66 o -2 -10 1 332.80 320.81 15.53 o -1 -10 1 3.76 1.41 3.37 o 0 -10 1 199.66 215.26 15.99 o 1 -10 1 178.56 214.17 15.80 o 2 -10 1 60.39 68.10 9.82 o 3 -10 1 11.64 18.44 4.44 o 4 -10 1 16.83 21.74 7.57 o -4 -9 1 0.28 5.10 3.27 o -3 -9 1 22.68 47.17 6.06 o -2 -9 1 71.47 89.74 7.91 o -1 -9 1 193.66 190.14 14.84 o 0 -9 1 128.47 107.36 11.19 o 1 -9 1 260.89 260.94 11.88 o 2 -9 1 6.32 11.58 4.42 o 3 -9 1 69.46 72.23 10.37 o 4 -9 1 133.84 126.53 17.44 o -5 -8 1 12.64 17.25 5.67 o -4 -8 1 355.97 369.60 17.24 o -3 -8 1 306.92 304.45 14.37 o -2 -8 1 193.69 238.38 22.64 o -1 -8 1 359.27 400.20 27.57 o 0 -8 1 233.65 278.56 17.16 o 1 -8 1 86.78 91.90 6.24 o 2 -8 1 0.20 0.00 1.81 o 3 -8 1 6.90 13.81 3.50 o 4 -8 1 77.82 110.71 15.61 o 5 -8 1 13.64 13.79 7.95 o -5 -7 1 215.03 208.78 17.37 o -4 -7 1 0.48 0.32 2.68 o -3 -7 1 94.40 98.53 17.16 o -2 -7 1 197.20 186.42 24.88 o -1 -7 1 3.06 20.01 3.16 o 0 -7 1 1277.03 1349.18 41.52 o 1 -7 1 503.21 486.77 17.61 o 2 -7 1 71.47 65.86 9.66 o 3 -7 1 463.60 463.01 18.50 o 4 -7 1 26.22 30.78 8.68 o 5 -7 1 85.57 57.77 12.64 o -5 -6 1 13.99 34.37 8.08 o -4 -6 1 526.16 533.78 21.51 o -3 -6 1 174.80 213.71 10.74 o -2 -6 1 798.00 855.15 60.88 o -1 -6 1 5.62 12.07 3.07 o 0 -6 1 2041.78 2064.34 61.07 o 1 -6 1 92.60 81.40 5.53 o 2 -6 1 57.29 45.77 4.70 o 3 -6 1 174.71 187.29 9.67 o 4 -6 1 0.92 5.24 5.22 o 5 -6 1 0.34 0.00 3.75 o -5 -5 1 248.18 297.23 22.13 o -4 -5 1 462.77 440.46 18.44 o -3 -5 1 491.94 456.82 17.92 o -2 -5 1 12.87 46.68 5.60 o -1 -5 1 245.89 272.58 10.73 o 0 -5 1 92.72 108.55 5.16 o 1 -5 1 1354.19 1346.01 41.09 o 2 -5 1 82.13 90.08 5.68 o 3 -5 1 53.87 53.39 5.15 o 4 -5 1 38.81 37.03 8.57 o 5 -5 1 299.18 360.61 28.33 o -6 -4 1 9.12 9.68 6.54 o -5 -4 1 129.81 130.90 15.33 o -4 -4 1 141.77 161.76 9.31 o -3 -4 1 20.14 22.77 3.45 o -2 -4 1 1560.10 1848.88 45.44 o -1 -4 1 1992.07 2109.51 62.63 o 0 -4 1 911.22 850.73 61.61 o 1 -4 1 35.30 32.35 2.93 o 2 -4 1 2443.10 2438.67 72.04 o 3 -4 1 44.25 41.63 4.35 o 4 -4 1 125.26 137.66 16.25 o 5 -4 1 6.69 7.76 5.27 o 6 -4 1 13.53 19.46 8.21 o -6 -3 1 115.52 118.92 16.24 o -5 -3 1 1172.13 1078.28 57.63 o -4 -3 1 19.95 25.60 4.06 o -3 -3 1 360.96 348.22 11.17 o -2 -3 1 1297.87 1478.46 36.83 o -1 -3 1 3512.04 3798.43 116.30 o 0 -3 1 692.51 752.82 23.28 o 1 -3 1 931.68 1025.64 42.06 o 2 -3 1 663.78 801.62 25.89 o 3 -3 1 210.56 227.43 10.15 o 4 -3 1 48.85 51.81 9.03 o 5 -3 1 501.03 558.48 36.09 o 6 -3 1 63.81 54.15 12.04 o -6 -2 1 240.60 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9.10 6.06 o -6 4 1 105.21 112.01 17.03 o -5 4 1 286.20 310.87 24.45 o -4 4 1 676.18 698.09 39.87 o -3 4 1 48.46 52.85 4.26 o -2 4 1 6051.89 6555.63 186.79 o -1 4 1 300.07 333.86 16.53 o 0 4 1 817.07 804.96 72.00 o 1 4 1 45.75 30.44 2.07 o 2 4 1 1331.43 1429.00 44.16 o 3 4 1 62.87 66.58 12.69 o 4 4 1 503.07 481.73 27.88 o 5 4 1 114.77 127.36 14.16 o 6 4 1 433.84 440.05 29.98 o -5 5 1 98.32 132.29 17.84 o -4 5 1 26.70 30.49 7.80 o -3 5 1 1.67 20.50 2.98 o -2 5 1 1406.11 1505.81 46.06 o -1 5 1 1745.50 1829.20 54.43 o 0 5 1 382.54 377.87 14.22 o 1 5 1 1862.96 1827.18 44.86 o 2 5 1 1485.53 1537.90 47.58 o 3 5 1 1589.29 1586.51 55.00 o 4 5 1 264.28 276.50 13.21 o 5 5 1 3.88 5.06 3.21 o 6 5 1 48.70 58.10 11.41 o -5 6 1 104.11 99.69 15.65 o -4 6 1 349.47 377.24 26.73 o -3 6 1 875.70 905.83 47.27 o -2 6 1 1536.70 1485.24 45.75 o -1 6 1 673.06 687.61 22.90 o 0 6 1 2108.89 2041.99 79.46 o 1 6 1 64.58 81.31 3.70 o 2 6 1 24.22 24.34 3.34 o 3 6 1 32.44 37.28 4.40 o 4 6 1 609.81 588.35 22.82 o 5 6 1 51.99 54.92 9.91 o -5 7 1 139.79 158.06 20.47 o -4 7 1 9.80 17.29 6.57 o -3 7 1 240.75 269.58 19.89 o -2 7 1 6.17 16.35 3.31 o -1 7 1 751.72 780.74 26.07 o 0 7 1 1156.06 895.87 117.96 o 1 7 1 1628.62 1732.29 74.45 o 2 7 1 334.07 335.74 19.66 o 3 7 1 1059.97 1013.26 34.50 o 4 7 1 209.50 206.16 11.87 o 5 7 1 107.85 96.48 9.01 o -5 8 1 33.95 26.80 9.36 o -4 8 1 161.04 165.97 18.97 o -3 8 1 640.37 654.43 37.61 o -2 8 1 908.50 922.61 31.26 o -1 8 1 363.33 390.48 15.27 o 0 8 1 1596.81 1382.42 60.65 o 2 8 1 5.45 9.54 3.65 o 3 8 1 41.62 52.76 5.83 o 4 8 1 70.55 84.59 7.74 o 5 8 1 6.02 4.82 5.22 o -4 9 1 115.10 116.23 16.14 o -3 9 1 373.25 308.59 22.58 o -2 9 1 32.67 33.61 4.73 o -1 9 1 1.15 6.55 2.17 o 0 9 1 323.38 301.09 19.23 o 1 9 1 544.51 576.45 31.72 o 2 9 1 60.20 60.05 6.27 o 3 9 1 838.77 779.89 28.91 o 4 9 1 106.43 123.94 17.17 o -4 10 1 16.49 21.02 7.76 o -3 10 1 278.96 251.42 20.10 o -2 10 1 706.69 693.68 25.66 o -1 10 1 283.52 268.86 17.91 o 0 10 1 535.73 544.62 30.38 o 1 10 1 124.67 113.14 13.81 o 2 10 1 410.89 401.70 26.20 o 3 10 1 11.04 1.01 2.97 o 4 10 1 0.81 0.00 5.42 o -3 11 1 107.02 108.09 14.09 o -2 11 1 142.86 147.90 11.60 o -1 11 1 77.10 91.31 12.17 o 0 11 1 24.47 34.30 7.50 o 1 11 1 70.51 74.04 11.45 o 2 11 1 403.45 383.04 26.33 o 3 11 1 167.60 214.15 21.70 o -2 12 1 180.28 212.68 17.31 o -1 12 1 354.26 365.03 24.60 o 0 12 1 190.28 194.56 19.08 o 1 12 1 98.72 105.25 13.99 o 2 12 1 402.32 380.84 27.39 o 3 12 1 0.67 2.67 6.38 o -1 13 1 14.81 30.25 7.89 o 0 13 1 0.69 0.15 4.73 o 1 13 1 13.67 6.57 5.58 o -1 -13 2 117.87 120.43 15.95 o 0 -13 2 116.99 128.89 15.82 o 1 -13 2 76.54 78.46 12.75 o -2 -12 2 178.78 209.91 21.92 o -1 -12 2 126.64 120.67 15.60 o 0 -12 2 0.78 3.69 4.26 o 1 -12 2 20.36 15.75 4.95 o 2 -12 2 4.29 5.56 4.60 o -3 -11 2 28.99 37.06 7.09 o -2 -11 2 40.33 66.10 7.82 o -1 -11 2 57.59 66.84 10.98 o 0 -11 2 0.78 1.13 3.22 o 1 -11 2 295.57 282.71 19.81 o 2 -11 2 172.62 206.43 16.20 o 3 -11 2 141.18 136.07 10.49 o -4 -10 2 2.06 9.81 3.76 o -3 -10 2 203.47 217.95 13.13 o -2 -10 2 519.62 563.67 23.22 o -1 -10 2 133.90 110.54 12.98 o 0 -10 2 380.26 377.77 23.09 o 1 -10 2 28.58 22.41 6.25 o 2 -10 2 65.26 63.09 6.72 o 3 -10 2 4.57 11.69 3.45 o 4 -10 2 14.88 17.50 8.23 o -4 -9 2 147.42 165.06 11.44 o -3 -9 2 308.70 318.33 29.62 o -2 -9 2 1.62 2.83 2.23 o -1 -9 2 107.21 95.94 12.09 o 0 -9 2 509.63 540.31 29.01 o 1 -9 2 308.09 270.48 17.42 o 2 -9 2 1.72 3.90 2.24 o 3 -9 2 173.37 166.30 10.19 o 4 -9 2 79.74 100.86 15.88 o -4 -8 2 317.76 304.02 15.44 o -3 -8 2 127.10 119.96 9.36 o -2 -8 2 336.08 338.59 14.97 o -1 -8 2 186.64 186.88 9.73 o 0 -8 2 1925.63 1895.63 80.54 o 1 -8 2 17.70 12.36 2.50 o 2 -8 2 83.26 84.44 6.93 o 3 -8 2 1.11 3.08 2.16 o 4 -8 2 93.35 74.68 13.30 o 5 -8 2 1.17 7.08 6.74 o -5 -7 2 126.44 158.96 16.71 o -4 -7 2 323.38 292.82 14.69 o -3 -7 2 334.11 335.11 15.09 o -2 -7 2 107.40 110.94 7.46 o -1 -7 2 653.88 649.31 32.49 o 0 -7 2 823.70 776.66 25.34 o 1 -7 2 206.63 210.98 9.61 o 2 -7 2 26.83 31.39 4.05 o 3 -7 2 711.43 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