#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:23:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181035 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/15/2211514.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_2211514_Fobs loop_ _publ_author_name 'Zhang, Shi-Guo' 'Li, Wei-Nan' 'Shi, Jing-Min' _publ_section_title ; Poly[(\m-4-methoxypyridine N-oxide)bis(\m~1,3~-thiocyanato)cobalt(II)]: a two-dimensional coordination polymer ; _journal_coeditor_code LH2242 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3398 _journal_page_last m3400 _journal_volume 62 _journal_year 2006 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 75.319 _cell_angle_beta 74.170 _cell_angle_gamma 72.364 _cell_length_a 7.8839 _cell_length_b 8.2134 _cell_length_c 9.8602 _exptl_crystal_F_000 302.00 _reflns_d_resolution_high 0.8255 _cod_data_source_file lh2242Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50428BM in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 99.66 _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 4066.67 4347.32 104.04 o 2 0 0 1164.06 1263.72 34.20 o 3 0 0 1022.25 961.39 44.32 o 4 0 0 474.04 455.41 17.69 o 5 0 0 660.59 665.31 24.64 o 6 0 0 3.29 0.00 6.31 o 7 0 0 336.56 324.54 20.03 o 8 0 0 231.38 277.49 28.50 o -7 1 0 212.52 214.20 17.46 o -6 1 0 1150.72 1095.40 37.69 o -5 1 0 220.74 211.28 27.77 o -4 1 0 4.77 11.10 4.25 o -3 1 0 34.66 37.26 5.18 o -2 1 0 522.79 522.81 19.30 o -1 1 0 653.67 682.76 18.85 o 0 1 0 481.32 480.55 17.74 o 1 1 0 34.17 26.95 1.85 o 2 1 0 2779.54 3041.68 62.34 o 3 1 0 39.74 31.85 10.82 o 4 1 0 200.62 196.59 10.70 o 5 1 0 112.23 112.56 13.42 o 6 1 0 459.13 450.56 19.79 o 7 1 0 522.82 528.78 33.63 o 8 1 0 227.51 246.19 28.10 o 9 1 0 25.16 19.65 15.05 o -7 2 0 429.92 509.44 40.23 o -6 2 0 365.49 377.56 20.13 o -5 2 0 88.06 81.31 9.93 o -4 2 0 12.74 18.73 5.35 o -3 2 0 513.56 495.12 29.82 o -2 2 0 831.23 797.87 23.99 o -1 2 0 856.57 866.87 24.28 o 0 2 0 255.18 253.14 12.04 o 1 2 0 9304.22 10266.47 343.02 o 2 2 0 1754.92 1804.57 38.68 o 3 2 0 1008.32 1102.86 25.68 o 4 2 0 138.92 143.13 9.34 o 5 2 0 9.29 12.46 4.23 o 6 2 0 902.78 912.23 31.34 o 7 2 0 234.58 263.68 26.62 o 8 2 0 15.03 18.00 10.24 o 9 2 0 45.96 23.20 14.99 o -7 3 0 288.54 297.32 32.97 o -6 3 0 25.50 12.24 13.27 o -5 3 0 82.08 78.56 15.60 o -4 3 0 13.39 25.57 6.17 o -3 3 0 37.24 40.59 6.02 o -2 3 0 1584.52 1591.40 43.94 o -1 3 0 226.61 248.89 10.44 o 0 3 0 1016.80 1003.81 38.84 o 1 3 0 5556.68 6266.75 213.38 o 2 3 0 1138.00 1156.40 46.37 o 3 3 0 43.34 52.62 4.46 o 4 3 0 158.07 157.94 7.60 o 5 3 0 1836.76 1785.42 50.98 o 6 3 0 987.19 1001.96 33.58 o 7 3 0 90.76 80.03 15.35 o 8 3 0 264.84 313.00 31.01 o 9 3 0 74.63 97.02 21.12 o -7 4 0 103.42 94.01 21.20 o -6 4 0 141.00 107.33 20.06 o -5 4 0 534.06 496.06 35.93 o -4 4 0 57.04 71.21 14.67 o -3 4 0 91.63 82.35 12.16 o -2 4 0 58.27 55.30 6.84 o -1 4 0 2319.30 2355.93 85.50 o 0 4 0 813.72 728.64 31.32 o 2 4 0 443.07 455.36 24.41 o 3 4 0 12.32 11.56 3.36 o 4 4 0 27.47 34.98 10.12 o 5 4 0 540.46 532.37 21.05 o 6 4 0 189.11 191.16 21.87 o 7 4 0 201.01 198.70 24.97 o 8 4 0 143.31 161.05 24.10 o 9 4 0 48.00 30.20 15.41 o -6 5 0 65.80 50.40 17.31 o -5 5 0 93.02 114.40 21.38 o -4 5 0 0.44 0.00 8.83 o -3 5 0 123.05 162.56 21.98 o -2 5 0 436.78 504.30 35.41 o -1 5 0 2214.06 2322.79 64.37 o 0 5 0 837.79 762.85 34.34 o 1 5 0 319.24 290.08 16.87 o 2 5 0 1809.81 2078.40 81.14 o 3 5 0 824.10 874.90 41.87 o 4 5 0 17.60 18.74 5.70 o 5 5 0 211.73 251.05 23.70 o 6 5 0 398.81 413.06 32.80 o 7 5 0 292.59 275.73 28.84 o 8 5 0 31.16 42.17 15.14 o -5 6 0 54.23 40.43 15.94 o -4 6 0 303.00 293.33 32.73 o -3 6 0 188.67 224.85 28.00 o -2 6 0 271.72 291.09 30.58 o -1 6 0 3.24 0.02 5.65 o 0 6 0 118.90 122.38 10.74 o 1 6 0 140.05 108.94 11.91 o 2 6 0 1.73 2.83 3.85 o 3 6 0 105.59 129.24 16.96 o 4 6 0 32.47 44.99 11.06 o 5 6 0 12.70 22.02 10.63 o 6 6 0 511.45 490.82 34.31 o 7 6 0 310.03 303.37 30.87 o 8 6 0 28.76 13.33 12.72 o -4 7 0 115.17 112.49 23.26 o -3 7 0 110.90 102.36 21.31 o -2 7 0 347.54 423.74 39.43 o -1 7 0 73.67 72.35 17.28 o 1 7 0 430.70 398.22 23.16 o 2 7 0 55.12 40.70 7.84 o 4 7 0 173.86 153.98 20.58 o 5 7 0 72.59 95.76 17.43 o 6 7 0 54.27 92.20 18.99 o 7 7 0 2.34 0.00 12.33 o -3 8 0 2.03 9.94 15.50 o -2 8 0 4.60 5.79 11.93 o -1 8 0 173.83 236.79 31.45 o 0 8 0 120.75 168.72 25.62 o 1 8 0 2.61 0.00 8.12 o 2 8 0 42.54 39.88 8.80 o 3 8 0 169.80 130.47 13.41 o 5 8 0 187.50 217.18 26.64 o 6 8 0 33.53 35.75 14.73 o 0 9 0 0.52 0.00 12.91 o 1 9 0 105.57 124.58 22.78 o 2 9 0 263.09 302.50 33.35 o 4 9 0 2.32 7.97 5.15 o -2 -9 1 0.77 20.25 11.10 o -1 -9 1 1.02 0.00 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1 15.43 14.94 14.02 o -8 -5 1 1.55 8.66 11.68 o -7 -5 1 101.79 136.85 22.23 o -6 -5 1 102.60 112.66 18.32 o -5 -5 1 148.31 198.61 22.71 o -4 -5 1 187.00 197.96 13.42 o -3 -5 1 322.21 294.30 19.43 o -2 -5 1 2700.52 3060.15 113.43 o 0 -5 1 500.58 525.19 22.99 o 1 -5 1 1552.75 1613.49 46.53 o 2 -5 1 885.34 924.22 48.39 o 3 -5 1 604.65 460.90 32.50 o 4 -5 1 43.67 48.31 13.81 o 5 -5 1 496.30 530.01 43.00 o 6 -5 1 139.71 120.01 23.03 o -8 -4 1 397.01 426.52 39.32 o -7 -4 1 190.08 230.46 27.68 o -6 -4 1 334.42 349.68 31.50 o -5 -4 1 247.39 238.02 23.58 o -4 -4 1 104.14 101.15 9.66 o -3 -4 1 285.98 300.98 17.09 o -2 -4 1 11.50 11.05 4.56 o -1 -4 1 1125.33 1268.88 50.56 o 0 -4 1 405.04 393.14 15.40 o 1 -4 1 101.94 126.85 8.39 o 2 -4 1 131.86 167.36 10.06 o 3 -4 1 40.02 33.91 9.92 o 4 -4 1 54.79 63.65 14.81 o 5 -4 1 283.60 285.99 30.07 o 6 -4 1 137.89 135.92 23.48 o 7 -4 1 142.54 133.99 25.17 o -8 -3 1 13.14 0.97 11.14 o -7 -3 1 1.37 9.10 9.40 o -6 -3 1 133.25 145.21 19.76 o -5 -3 1 433.22 406.45 26.93 o -4 -3 1 1600.63 1637.21 38.02 o -3 -3 1 147.93 160.20 11.90 o -2 -3 1 884.89 891.85 27.63 o -1 -3 1 8325.42 9077.17 305.67 o 0 -3 1 630.32 624.37 19.20 o 1 -3 1 219.41 203.90 14.40 o 2 -3 1 613.45 575.85 18.96 o 3 -3 1 761.20 761.86 24.85 o 4 -3 1 231.37 226.50 22.96 o 5 -3 1 7.69 16.80 10.46 o 6 -3 1 268.53 302.33 31.14 o 7 -3 1 208.10 212.96 29.29 o -8 -2 1 97.70 110.18 19.74 o -7 -2 1 596.12 634.49 40.06 o -6 -2 1 253.99 250.67 24.67 o -5 -2 1 1.61 0.00 4.44 o -4 -2 1 5.57 5.56 2.54 o -3 -2 1 57.69 67.33 4.73 o -2 -2 1 507.82 501.32 17.06 o -1 -2 1 4095.07 4450.50 152.22 o 0 -2 1 836.14 905.27 24.54 o 1 -2 1 13.49 11.97 2.03 o 2 -2 1 400.80 407.09 17.36 o 3 -2 1 680.14 648.71 21.39 o 4 -2 1 539.93 551.43 20.55 o 5 -2 1 348.97 347.13 17.23 o 6 -2 1 1045.64 1105.12 58.37 o 7 -2 1 280.42 273.57 31.11 o 8 -2 1 40.55 31.10 15.48 o -8 -1 1 287.15 333.86 32.19 o -7 -1 1 493.48 617.96 38.80 o -6 -1 1 114.94 128.69 18.70 o -5 -1 1 5.03 6.83 4.31 o -4 -1 1 316.80 293.35 13.15 o 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1 62.94 46.87 6.57 o 2 3 1 1523.60 1700.73 64.86 o 3 3 1 8.19 8.32 1.94 o 4 3 1 1873.63 1868.31 41.66 o 5 3 1 2386.29 2436.33 66.88 o 6 3 1 1199.06 1192.55 38.52 o 7 3 1 17.52 22.13 6.77 o 8 3 1 132.04 140.92 20.46 o 9 3 1 119.51 120.38 21.67 o -7 4 1 31.62 42.50 17.77 o -6 4 1 9.20 15.62 12.53 o -5 4 1 76.08 63.47 15.58 o -4 4 1 525.16 471.72 20.85 o -3 4 1 991.45 968.55 32.28 o -2 4 1 228.24 272.95 21.79 o -1 4 1 3173.59 3209.27 83.87 o 0 4 1 2818.78 2868.61 103.67 o 1 4 1 38.59 49.40 7.74 o 2 4 1 96.04 114.96 12.60 o 3 4 1 326.74 401.84 23.63 o 4 4 1 214.96 235.99 9.44 o 5 4 1 580.65 572.39 22.10 o 6 4 1 1.41 3.28 4.89 o 7 4 1 136.08 146.13 15.60 o 8 4 1 2.11 0.00 7.62 o 9 4 1 6.77 5.93 12.67 o -6 5 1 18.41 31.93 15.31 o -5 5 1 0.74 2.46 9.20 o -4 5 1 10.84 9.92 10.90 o -3 5 1 33.82 42.43 8.20 o -2 5 1 226.79 261.99 15.52 o -1 5 1 1393.62 1409.14 43.17 o 0 5 1 242.39 283.62 18.52 o 1 5 1 25.62 22.58 5.82 o 2 5 1 53.03 57.92 8.86 o 3 5 1 1899.33 2006.78 80.47 o 4 5 1 544.88 620.86 34.52 o 5 5 1 119.60 127.63 17.63 o 6 5 1 1239.79 1263.36 66.30 o 7 5 1 338.92 343.96 30.45 o 8 5 1 7.42 8.68 11.41 o 9 5 1 90.43 99.72 20.98 o -5 6 1 26.74 34.72 16.05 o -4 6 1 160.68 175.94 25.87 o -3 6 1 662.69 780.26 48.29 o -2 6 1 831.35 912.67 52.10 o -1 6 1 26.47 29.91 7.64 o 0 6 1 1078.92 1189.31 52.08 o 1 6 1 310.57 305.32 19.62 o 2 6 1 31.87 23.73 6.47 o 3 6 1 9.90 10.23 7.14 o 4 6 1 31.01 54.25 13.07 o 5 6 1 132.59 139.34 19.55 o 6 6 1 163.13 147.35 21.37 o 7 6 1 10.39 4.76 10.47 o 8 6 1 0.35 3.79 10.77 o -4 7 1 23.30 28.75 14.59 o -3 7 1 108.68 136.20 23.18 o -2 7 1 321.21 376.24 37.44 o -1 7 1 20.37 28.69 12.70 o 0 7 1 338.75 319.79 18.47 o 1 7 1 370.27 378.96 23.64 o 2 7 1 19.65 9.29 5.41 o 3 7 1 2.49 1.54 4.02 o 4 7 1 584.37 625.50 37.86 o 5 7 1 481.29 505.64 37.48 o 6 7 1 7.95 7.28 10.39 o 7 7 1 81.45 137.00 23.05 o 8 7 1 49.16 60.99 18.87 o -3 8 1 7.54 13.89 14.04 o -2 8 1 48.52 89.24 22.70 o -1 8 1 45.92 71.12 19.02 o 0 8 1 0.64 3.51 7.58 o 1 8 1 10.17 6.26 6.17 o 2 8 1 4.34 11.81 5.85 o 3 8 1 8.64 2.49 4.69 o 4 8 1 441.42 265.83 19.08 o 5 8 1 117.62 156.17 23.02 o 6 8 1 5.71 6.44 10.73 o 7 8 1 142.42 158.34 26.24 o -1 9 1 204.84 211.98 33.01 o 0 9 1 9.52 27.87 14.70 o 1 9 1 519.06 568.36 46.60 o 3 9 1 36.48 21.20 7.17 o 4 9 1 7.99 0.89 4.93 o 5 9 1 97.83 37.35 9.04 o -1 -9 2 18.28 24.33 15.61 o -5 -8 2 18.39 23.42 12.12 o -4 -8 2 34.85 49.66 16.38 o -3 -8 2 377.47 346.77 29.24 o -2 -8 2 23.52 17.58 11.51 o -1 -8 2 44.05 73.53 16.60 o 1 -8 2 217.72 299.68 36.61 o 2 -8 2 41.00 70.72 21.43 o -6 -7 2 105.20 121.23 22.41 o -5 -7 2 150.96 142.72 21.19 o -4 -7 2 97.70 174.09 23.09 o -3 -7 2 0.07 1.86 8.57 o -2 -7 2 227.01 275.80 26.62 o -1 -7 2 117.24 159.49 22.29 o 0 -7 2 344.05 306.18 30.93 o 1 -7 2 106.80 126.41 21.59 o 2 -7 2 10.68 13.72 10.05 o 3 -7 2 85.57 165.43 28.12 o 4 -7 2 135.69 170.87 30.37 o -7 -6 2 40.49 41.99 16.16 o -6 -6 2 118.50 140.49 22.15 o -5 -6 2 336.18 339.79 29.97 o -4 -6 2 178.50 166.13 13.85 o -3 -6 2 109.80 110.86 11.67 o -2 -6 2 1390.33 1447.45 53.13 o -1 -6 2 114.60 126.17 17.40 o 0 -6 2 219.05 225.78 23.36 o 1 -6 2 72.17 76.07 14.73 o 2 -6 2 5.12 16.53 9.52 o 3 -6 2 15.60 22.33 10.27 o 4 -6 2 11.11 40.59 15.33 o 5 -6 2 76.97 116.55 24.55 o -8 -5 2 121.48 151.88 26.00 o -7 -5 2 61.79 95.02 19.18 o -6 -5 2 6.06 7.37 11.47 o -5 -5 2 26.20 15.28 10.15 o -4 -5 2 0.90 1.76 4.77 o -3 -5 2 39.78 37.59 6.58 o -2 -5 2 107.72 120.05 14.05 o -1 -5 2 66.38 71.00 7.87 o 0 -5 2 21.31 16.73 4.16 o 1 -5 2 442.33 424.30 27.91 o 2 -5 2 1879.68 1922.42 83.87 o 3 -5 2 109.06 129.51 19.97 o 4 -5 2 420.87 295.07 31.42 o 5 -5 2 533.32 665.53 45.90 o 6 -5 2 299.64 286.40 35.16 o -8 -4 2 234.15 230.17 30.58 o -7 -4 2 184.91 157.96 23.95 o -6 -4 2 147.34 130.77 20.08 o -5 -4 2 76.61 69.13 14.91 o -4 -4 2 1297.02 1352.08 43.26 o -3 -4 2 521.60 497.63 22.15 o -2 -4 2 4.71 4.89 3.50 o -1 -4 2 3165.46 3440.39 87.81 o 0 -4 2 1103.37 1117.47 49.05 o 1 -4 2 258.16 284.70 11.76 o 2 -4 2 59.33 47.42 10.39 o 3 -4 2 155.44 183.01 20.79 o 4 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59.22 17.80 o 4 0 10 52.19 67.71 11.84 o 5 0 10 23.61 26.96 11.64 o 6 0 10 1.37 10.00 12.68 o -2 1 10 41.48 47.54 15.35 o -1 1 10 290.84 310.44 23.45 o 0 1 10 64.42 66.99 14.20 o 1 1 10 30.25 19.71 12.72 o 2 1 10 343.25 324.51 32.74 o 3 1 10 174.61 212.05 26.87 o 4 1 10 96.44 110.29 13.55 o 5 1 10 42.22 44.76 13.43 o 6 1 10 207.55 253.69 31.36 o -2 2 10 17.63 25.34 15.15 o -1 2 10 1.93 13.24 13.79 o 0 2 10 129.02 130.22 15.86 o 1 2 10 100.26 106.41 14.42 o 2 2 10 48.98 77.43 17.05 o 3 2 10 420.45 391.71 35.62 o 4 2 10 39.49 58.47 13.77 o 5 2 10 2.77 15.90 9.95 o 6 2 10 92.24 95.22 19.10 o 7 2 10 13.12 24.93 14.59 o -2 3 10 73.91 55.73 20.03 o -1 3 10 30.29 20.17 13.08 o 0 3 10 282.16 235.20 27.97 o 1 3 10 37.67 59.64 17.74 o 2 3 10 22.81 32.81 14.00 o 3 3 10 151.03 150.77 12.22 o 4 3 10 274.17 273.05 27.23 o 5 3 10 657.24 632.73 41.12 o 6 3 10 0.63 19.47 11.55 o 7 3 10 119.54 121.11 24.04 o -1 4 10 102.27 108.04 22.14 o 0 4 10 61.99 63.80 18.47 o 1 4 10 0.29 0.71 10.59 o 2 4 10 60.00 54.57 15.77 o 3 4 10 93.47 100.75 36.59 o 4 4 10 33.54 52.45 11.92 o 5 4 10 178.83 210.60 25.79 o 6 4 10 14.54 0.21 9.63 o 7 4 10 113.90 157.05 26.51 o -1 5 10 120.85 122.13 25.64 o 0 5 10 37.55 50.53 17.10 o 1 5 10 380.14 371.94 35.04 o 2 5 10 66.27 73.23 17.52 o 3 5 10 6.97 0.00 10.57 o 4 5 10 15.18 44.82 9.73 o 5 5 10 13.00 0.00 6.36 o 6 5 10 171.24 172.01 26.03 o 0 6 10 84.09 58.62 20.19 o 1 6 10 91.69 63.88 18.48 o 2 6 10 9.44 13.48 12.23 o 3 6 10 10.02 23.83 13.44 o 4 6 10 42.00 39.07 14.48 o 5 6 10 197.29 259.60 57.99 o 6 6 10 197.52 206.36 19.71 o 2 7 10 105.18 132.65 25.55 o 3 7 10 16.29 12.39 13.63 o 4 7 10 0.75 4.36 12.41 o 5 7 10 19.33 24.37 15.23 o 0 -1 11 3.24 1.80 11.07 o 1 -1 11 0.95 0.00 10.13 o 2 -1 11 11.39 11.17 11.57 o 3 -1 11 1.56 0.00 11.18 o 0 0 11 120.91 109.25 23.46 o 1 0 11 0.44 1.65 10.05 o 2 0 11 156.10 132.40 24.46 o 3 0 11 26.90 63.66 17.50 o 4 0 11 140.03 125.76 23.65 o -1 1 11 32.39 47.38 11.18 o 0 1 11 1.97 9.29 9.87 o 1 1 11 1.73 9.44 11.41 o 2 1 11 13.32 28.13 13.59 o 3 1 11 80.13 97.69 20.21 o 5 1 11 38.09 49.72 15.06 o -1 2 11 30.86 57.35 17.81 o 0 2 11 252.77 234.76 28.55 o 1 2 11 106.77 107.82 20.94 o 2 2 11 0.90 10.18 11.25 o 3 2 11 10.15 11.94 11.34 o 5 2 11 90.11 108.37 21.02 o 0 3 11 2.79 0.00 12.07 o 1 3 11 1.18 7.53 12.44 o 2 3 11 22.30 34.53 15.39 o 3 3 11 15.00 33.77 14.29 o 5 3 11 102.04 108.98 20.53 o 0 4 11 1.45 0.00 12.53 o 1 4 11 125.12 126.24 23.34 o 2 4 11 42.13 41.14 15.69 o 3 4 11 37.69 47.80 15.68 o 4 4 11 134.14 140.62 22.38 o 5 4 11 81.02 121.41 20.37 o 1 5 11 31.28 22.70 15.28 o 2 5 11 68.84 86.65 19.90 o 3 5 11 181.75 192.92 26.73 o 4 5 11 13.04 19.08 8.60 o 5 5 11 154.39 200.56 26.86 o 3 6 11 6.37 3.53 13.23 o