#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/60/2206010.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_2206010_Fobs loop_ _publ_author_name 'Shi, Jing Min' 'Zhang, Feng Xia' 'Lu, Jian Jun' 'Liu, Lian Dong' _publ_section_title ; Bis(4-aminopyridinium) tetrathiocyanatocobaltate(II) ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1181 _journal_page_last m1182 _journal_volume 61 _journal_year 2005 _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 98.839 _cell_angle_gamma 90.000 _cell_length_a 14.1185 _cell_length_b 9.1179 _cell_length_c 16.7559 _exptl_crystal_F_000 980.00 _reflns_d_resolution_high 0.8255 _[local]_cod_data_source_file lh6423Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 50421am in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 287.78 _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 0 133.97 69.38 4.95 o 2 0 0 3281.66 3912.93 60.44 o 3 0 0 251.83 277.68 10.61 o 4 0 0 14978.96 16971.42 288.76 o 5 0 0 6500.64 6864.38 154.43 o 6 0 0 13133.21 14241.31 203.98 o 7 0 0 828.91 738.22 25.02 o 8 0 0 12779.32 13023.59 194.67 o 9 0 0 3.84 9.62 9.36 o 10 0 0 1676.44 1495.09 43.82 o 11 0 0 1270.27 1186.75 65.22 o 12 0 0 165.56 185.39 39.97 o 13 0 0 35.28 43.42 25.17 o 14 0 0 26.65 163.04 47.90 o 15 0 0 363.97 348.40 67.33 o 16 0 0 182.85 224.95 62.66 o 1 1 0 7773.27 8220.96 111.33 o 2 1 0 225.19 304.79 7.98 o 3 1 0 12842.01 15091.02 141.73 o 4 1 0 18591.31 20951.21 195.41 o 5 1 0 6531.59 6755.50 67.08 o 6 1 0 359.43 377.51 11.77 o 7 1 0 5787.25 5550.55 66.21 o 8 1 0 19.60 29.56 6.08 o 9 1 0 5517.30 5400.67 74.23 o 10 1 0 1.12 3.82 6.80 o 11 1 0 1470.42 1383.63 34.59 o 12 1 0 8.22 7.93 9.82 o 13 1 0 634.24 679.71 41.39 o 14 1 0 66.43 77.35 23.64 o 15 1 0 234.16 249.28 53.34 o 16 1 0 51.71 172.93 47.81 o 0 2 0 488.33 609.50 26.80 o 1 2 0 13.46 43.61 6.08 o 2 2 0 36710.84 41311.25 521.89 o 3 2 0 5658.59 5916.08 90.01 o 4 2 0 591.38 491.97 15.23 o 5 2 0 3737.09 3689.69 45.33 o 6 2 0 10354.98 10734.50 111.13 o 7 2 0 4.90 7.54 4.53 o 8 2 0 34.78 53.17 8.23 o 9 2 0 1961.14 1730.33 36.74 o 10 2 0 1939.13 1797.46 38.92 o 11 2 0 21.38 11.09 11.66 o 12 2 0 1140.02 1031.49 37.69 o 13 2 0 205.99 247.50 32.32 o 14 2 0 114.04 102.94 25.61 o 15 2 0 35.65 78.19 26.30 o 16 2 0 87.97 162.76 40.21 o 1 3 0 391.33 334.55 13.53 o 2 3 0 612.39 509.25 16.14 o 3 3 0 1819.29 1664.78 33.35 o 4 3 0 545.91 588.81 18.54 o 5 3 0 860.03 891.75 24.06 o 6 3 0 527.63 505.35 14.60 o 7 3 0 2522.73 2474.81 38.28 o 8 3 0 1815.34 1673.86 31.48 o 9 3 0 4025.12 3706.18 79.44 o 10 3 0 103.43 134.21 17.16 o 11 3 0 478.94 541.84 30.69 o 12 3 0 403.73 465.46 31.62 o 13 3 0 570.12 592.87 35.46 o 14 3 0 111.30 117.26 22.15 o 15 3 0 332.12 384.25 66.86 o 16 3 0 66.05 79.28 35.66 o 0 4 0 10956.38 11184.21 272.20 o 1 4 0 97.13 108.53 12.77 o 2 4 0 50.92 75.36 9.52 o 3 4 0 2493.84 2430.27 47.32 o 4 4 0 8149.48 8664.84 151.87 o 5 4 0 3074.93 3016.40 45.94 o 6 4 0 66.19 102.35 9.53 o 7 4 0 1138.83 989.08 52.46 o 8 4 0 2493.17 2186.09 49.50 o 9 4 0 167.81 200.01 17.53 o 10 4 0 263.43 270.49 23.65 o 11 4 0 661.84 687.07 35.23 o 12 4 0 245.57 290.39 26.88 o 13 4 0 32.29 46.04 18.64 o 14 4 0 293.50 373.07 39.48 o 15 4 0 156.59 162.28 36.49 o 1 5 0 6.43 2.14 18.29 o 2 5 0 133.23 134.23 13.79 o 3 5 0 3296.74 3260.80 62.12 o 4 5 0 19.89 15.14 8.76 o 5 5 0 190.45 212.48 18.80 o 6 5 0 47.08 50.34 11.14 o 7 5 0 1391.97 1318.34 37.80 o 8 5 0 26.19 22.00 12.06 o 9 5 0 157.86 241.69 22.26 o 10 5 0 130.22 115.46 19.29 o 11 5 0 268.28 243.53 38.92 o 12 5 0 69.34 66.31 27.01 o 13 5 0 36.91 57.39 38.24 o 14 5 0 65.52 145.32 72.23 o 15 5 0 152.13 159.47 35.90 o 0 6 0 22.86 8.96 15.13 o 1 6 0 5.39 1.11 10.28 o 2 6 0 4001.21 3818.44 96.21 o 3 6 0 57.65 70.85 13.01 o 4 6 0 4.08 0.00 21.57 o 5 6 0 31.33 47.12 11.08 o 6 6 0 1792.17 1795.64 50.75 o 7 6 0 81.49 107.78 16.11 o 8 6 0 258.64 263.17 22.30 o 9 6 0 92.26 73.27 18.37 o 10 6 0 1.72 15.20 23.36 o 11 6 0 0.08 41.02 27.59 o 12 6 0 8.44 23.26 22.79 o 13 6 0 90.37 128.40 34.35 o 14 6 0 1.59 20.19 26.02 o 1 7 0 41.74 46.13 12.86 o 2 7 0 397.49 457.27 35.83 o 3 7 0 0.27 25.03 26.61 o 4 7 0 39.49 48.86 12.96 o 5 7 0 566.17 528.31 30.17 o 6 7 0 22.85 14.16 11.88 o 7 7 0 149.44 122.97 22.40 o 8 7 0 61.11 54.60 17.21 o 9 7 0 28.61 38.48 17.01 o 10 7 0 57.40 40.87 23.50 o 11 7 0 0.04 11.09 23.20 o 12 7 0 1.94 7.23 23.76 o 13 7 0 54.37 31.84 26.67 o 0 8 0 294.04 258.17 49.77 o 1 8 0 16.81 44.60 19.73 o 2 8 0 184.32 176.77 36.61 o 3 8 0 19.12 34.91 13.35 o 4 8 0 267.79 253.71 26.71 o 5 8 0 6.14 0.00 13.29 o 6 8 0 61.75 63.31 18.18 o 7 8 0 76.23 82.71 21.17 o 8 8 0 17.75 42.19 17.00 o 9 8 0 4.70 19.94 16.13 o 10 8 0 35.85 23.34 22.99 o 11 8 0 44.08 66.32 44.03 o 1 9 0 15.86 154.45 35.76 o 2 9 0 239.52 253.08 31.35 o 3 9 0 5.23 46.25 37.49 o 4 9 0 32.64 19.19 18.28 o 5 9 0 45.57 43.58 17.24 o 6 9 0 13.70 9.78 15.54 o 7 9 0 51.66 34.22 17.25 o 8 9 0 63.75 82.21 31.11 o 9 9 0 50.38 69.41 28.72 o 2 10 0 23.97 51.73 36.79 o 3 10 0 23.10 43.92 18.11 o 4 10 0 228.07 232.37 41.72 o 5 10 0 0.81 44.62 20.02 o 6 10 0 5.93 0.00 18.86 o 7 10 0 18.80 45.13 23.85 o 1 11 0 1.72 42.58 44.92 o -16 1 1 0.50 32.29 30.79 o -15 1 1 5.56 10.01 21.55 o -14 1 1 1.84 5.92 26.31 o -13 1 1 1355.87 1222.33 41.82 o -12 1 1 581.30 590.97 31.85 o -11 1 1 69.75 98.66 12.00 o -10 1 1 1.39 5.42 6.40 o -9 1 1 2523.52 2404.19 39.69 o -8 1 1 67.94 92.24 10.52 o -7 1 1 1216.09 1185.10 23.29 o -6 1 1 139.17 205.70 9.92 o -5 1 1 12217.26 13338.31 133.95 o -4 1 1 32862.32 37675.70 382.26 o -3 1 1 6565.84 7889.53 86.53 o -2 1 1 253.30 237.13 7.11 o -1 1 1 582.92 504.65 10.52 o 0 1 1 2412.80 2125.94 51.36 o 1 1 1 456.64 473.89 12.43 o 2 1 1 1723.50 1578.93 29.10 o 3 1 1 3334.23 3398.91 45.78 o 4 1 1 9381.71 9579.83 152.10 o 5 1 1 503.78 583.37 12.09 o 6 1 1 173.36 214.02 8.82 o 7 1 1 1225.71 1167.82 20.91 o 8 1 1 1180.58 1199.19 24.42 o 9 1 1 963.87 947.73 22.78 o 10 1 1 39.42 55.53 9.97 o 11 1 1 369.59 402.36 21.85 o 12 1 1 102.27 155.87 35.02 o 13 1 1 270.05 235.95 30.33 o 14 1 1 15.06 21.57 21.12 o 15 1 1 0.48 33.29 31.93 o 16 1 1 264.53 356.64 54.63 o -16 2 1 60.08 69.21 25.43 o -15 2 1 3.64 12.55 22.11 o -14 2 1 350.09 360.85 34.84 o -13 2 1 8.04 7.57 15.43 o -12 2 1 120.22 140.30 19.51 o -11 2 1 9.70 23.18 9.76 o -10 2 1 551.55 543.98 21.96 o -9 2 1 68.47 70.38 10.85 o -8 2 1 2155.23 2207.40 39.87 o -7 2 1 2826.96 2864.80 51.91 o -6 2 1 5207.74 4882.61 83.21 o -5 2 1 3.38 0.00 3.91 o -4 2 1 2465.27 2546.81 76.15 o -3 2 1 3292.21 3136.27 46.76 o -2 2 1 13595.92 15903.46 266.80 o -1 2 1 5605.35 6977.06 94.31 o 0 2 1 418.37 546.84 17.48 o 1 2 1 10467.43 11649.61 206.36 o 2 2 1 3514.29 3490.18 62.08 o 3 2 1 380.92 320.11 14.16 o 4 2 1 412.59 514.91 13.74 o 5 2 1 7.15 22.20 5.36 o 6 2 1 55.01 54.59 6.73 o 7 2 1 7.79 14.87 5.01 o 8 2 1 41.78 57.85 8.71 o 9 2 1 1.30 19.66 7.37 o 10 2 1 140.38 170.01 18.16 o 11 2 1 49.70 56.19 15.31 o 12 2 1 138.09 158.96 21.04 o 13 2 1 332.38 313.93 33.65 o 14 2 1 22.99 45.26 23.43 o 15 2 1 2.07 45.24 24.98 o 16 2 1 113.46 105.62 39.65 o -16 3 1 29.81 115.52 57.29 o -15 3 1 613.95 692.20 74.42 o -14 3 1 41.49 65.71 19.23 o -13 3 1 19.52 14.97 14.86 o -12 3 1 143.16 138.75 19.91 o -11 3 1 1719.95 1515.60 44.70 o -10 3 1 94.23 105.28 15.42 o -9 3 1 128.22 166.88 16.68 o -8 3 1 123.62 119.75 11.38 o -7 3 1 3002.13 2882.71 46.53 o -6 3 1 28.38 40.28 8.33 o -5 3 1 805.67 992.96 21.45 o -4 3 1 531.36 559.44 14.92 o -3 3 1 5370.17 5349.61 65.11 o -2 3 1 4373.64 4736.00 62.57 o -1 3 1 727.58 710.03 23.97 o 0 3 1 53.94 47.26 8.07 o 1 3 1 4322.70 4471.64 125.48 o 2 3 1 8562.54 9022.99 126.88 o 3 3 1 8076.53 8738.24 123.79 o 4 3 1 665.56 618.96 16.10 o 5 3 1 180.78 197.26 9.88 o 6 3 1 1714.05 1737.50 28.81 o 7 3 1 2349.58 2137.36 34.54 o 8 3 1 448.49 480.57 22.08 o 9 3 1 69.57 79.54 11.88 o 10 3 1 8.56 25.26 12.10 o 11 3 1 1311.58 1230.06 40.95 o 12 3 1 21.81 36.77 15.08 o 13 3 1 65.36 107.38 25.24 o 14 3 1 166.26 218.53 32.02 o 15 3 1 100.31 96.80 28.12 o 16 3 1 54.25 48.96 31.51 o -15 4 1 38.36 39.98 24.82 o -14 4 1 248.50 157.88 34.42 o -13 4 1 326.90 313.21 41.55 o -12 4 1 271.17 253.72 35.74 o -11 4 1 141.30 177.26 23.61 o -10 4 1 31.77 37.62 17.81 o -9 4 1 1094.72 1055.47 74.30 o -8 4 1 636.56 558.50 29.59 o -7 4 1 34.59 42.47 9.93 o -6 4 1 1740.51 1763.57 37.80 o -5 4 1 84.05 103.06 9.18 o -4 4 1 5071.53 5042.35 137.93 o -3 4 1 163.63 216.67 11.78 o -2 4 1 3491.32 3259.79 69.20 o -1 4 1 0.13 5.48 6.66 o 0 4 1 4213.57 4455.82 121.96 o 1 4 1 628.40 529.96 19.36 o 2 4 1 4259.20 4256.18 71.44 o 3 4 1 155.98 136.95 11.33 o 4 4 1 14433.89 15018.79 206.90 o 5 4 1 2042.88 2162.02 47.94 o 6 4 1 1898.31 2018.69 64.23 o 7 4 1 176.89 163.69 14.42 o 8 4 1 133.69 129.72 13.92 o 9 4 1 19.82 14.60 9.35 o 10 4 1 528.12 502.07 26.87 o 11 4 1 33.02 43.54 15.06 o 12 4 1 121.96 175.79 22.21 o 13 4 1 2.22 33.47 18.89 o 14 4 1 261.68 247.74 37.62 o 15 4 1 3.84 21.28 43.33 o -15 5 1 40.08 0.00 51.78 o -14 5 1 39.87 53.62 29.63 o -13 5 1 978.32 803.18 58.76 o -12 5 1 119.79 123.16 30.07 o -11 5 1 87.73 53.29 23.29 o -10 5 1 3.16 0.00 17.32 o -9 5 1 292.38 303.10 26.80 o -8 5 1 95.85 68.79 12.69 o -7 5 1 7.75 5.38 9.70 o -6 5 1 126.23 126.55 14.25 o -5 5 1 3440.51 3075.47 52.06 o -4 5 1 1.07 1.12 5.91 o -3 5 1 3.74 13.46 7.34 o -2 5 1 1112.62 1025.21 45.20 o -1 5 1 848.66 774.14 77.18 o 0 5 1 24.29 34.42 10.14 o 1 5 1 2936.04 2788.90 99.40 o 2 5 1 520.27 537.88 21.65 o 3 5 1 358.10 355.86 24.92 o 4 5 1 535.82 461.09 20.00 o 5 5 1 8233.17 7972.94 162.10 o 6 5 1 39.41 64.25 18.63 o 7 5 1 1068.15 920.71 31.77 o 8 5 1 388.08 395.03 25.65 o 9 5 1 2803.30 2518.45 59.10 o 10 5 1 2.23 15.38 12.59 o 11 5 1 661.85 714.02 42.53 o 12 5 1 119.46 205.26 28.44 o 13 5 1 565.49 441.71 51.07 o 14 5 1 16.29 29.54 28.29 o -14 6 1 0.81 23.80 26.07 o -13 6 1 189.31 174.70 47.02 o -12 6 1 328.40 300.77 43.67 o -11 6 1 757.95 683.39 59.20 o -10 6 1 673.70 684.69 57.05 o -9 6 1 126.24 96.72 24.36 o -8 6 1 313.32 313.32 29.78 o -7 6 1 972.69 895.24 32.05 o -6 6 1 2527.80 2292.52 52.11 o -5 6 1 33.28 26.49 9.84 o -4 6 1 1871.33 1615.88 71.78 o -3 6 1 768.61 677.78 41.37 o -2 6 1 6366.79 6241.95 126.74 o -1 6 1 154.33 180.02 20.63 o 0 6 1 3944.07 3750.45 100.62 o 1 6 1 369.46 379.76 24.04 o 2 6 1 5761.94 5529.75 109.00 o 3 6 1 604.11 542.43 23.46 o 4 6 1 2673.47 2622.59 84.14 o 5 6 1 1060.70 1056.94 53.65 o 6 6 1 2527.61 2349.61 73.48 o 7 6 1 506.88 571.28 45.58 o 8 6 1 444.58 424.42 27.25 o 9 6 1 368.26 361.58 27.42 o 10 6 1 16.77 8.82 14.00 o 11 6 1 60.24 50.91 30.68 o 12 6 1 372.27 310.22 43.10 o 13 6 1 26.40 58.90 37.40 o 14 6 1 20.92 50.90 28.32 o -13 7 1 24.97 51.00 28.22 o -12 7 1 0.25 27.72 26.02 o -11 7 1 758.52 736.79 62.51 o -10 7 1 12.30 2.24 18.94 o -9 7 1 106.01 99.60 26.32 o -8 7 1 35.33 48.03 17.70 o -7 7 1 1023.52 930.59 42.62 o -6 7 1 86.35 116.93 18.12 o -5 7 1 21.67 45.99 14.33 o -4 7 1 0.99 5.58 9.40 o -3 7 1 615.39 538.36 25.89 o -2 7 1 71.49 74.93 13.00 o -1 7 1 613.92 579.80 34.18 o 0 7 1 5.57 0.00 14.37 o 1 7 1 3.03 0.00 9.89 o 2 7 1 881.63 992.02 47.15 o 3 7 1 418.65 488.25 39.06 o 4 7 1 21.14 28.39 20.26 o 5 7 1 43.97 38.01 26.99 o 6 7 1 353.74 386.89 47.04 o 7 7 1 1529.07 1372.84 43.73 o 8 7 1 7.46 9.17 13.81 o 9 7 1 301.55 252.27 31.53 o 10 7 1 30.99 19.09 16.85 o 11 7 1 432.84 333.38 46.25 o 12 7 1 18.45 14.72 28.41 o -11 8 1 1.04 13.84 25.48 o -10 8 1 108.45 93.60 30.07 o -9 8 1 285.28 261.89 44.12 o -8 8 1 688.84 620.29 56.08 o -7 8 1 10.30 0.00 15.85 o -6 8 1 301.96 337.85 32.20 o -5 8 1 391.31 373.91 32.51 o -4 8 1 2273.35 2073.58 68.97 o -3 8 1 0.11 5.02 12.98 o -2 8 1 34.83 56.12 15.18 o -1 8 1 650.88 604.24 46.81 o 0 8 1 2172.63 2112.92 133.91 o 1 8 1 9.73 18.66 22.97 o 2 8 1 1637.20 1689.50 117.24 o 3 8 1 190.34 155.88 28.62 o 4 8 1 123.82 232.14 40.25 o 5 8 1 81.69 92.27 25.20 o 6 8 1 5.71 25.73 20.77 o 7 8 1 297.54 263.44 39.79 o 8 8 1 91.36 87.55 20.85 o 9 8 1 57.25 41.83 20.16 o 10 8 1 205.43 187.30 30.06 o 11 8 1 82.31 97.70 34.17 o -9 9 1 680.38 578.08 61.48 o -8 9 1 16.87 5.07 22.48 o -7 9 1 43.07 51.19 17.11 o -6 9 1 30.72 67.46 18.12 o -5 9 1 227.35 203.94 25.82 o -4 9 1 3.38 3.38 17.64 o -3 9 1 342.11 299.52 35.16 o -2 9 1 96.90 99.01 18.58 o -1 9 1 107.35 166.87 41.37 o 0 9 1 301.35 368.57 52.11 o 1 9 1 341.15 378.81 46.69 o 2 9 1 186.34 227.54 32.22 o 4 9 1 213.07 225.85 36.21 o 5 9 1 425.18 483.15 40.48 o 6 9 1 1.85 0.00 14.88 o 7 9 1 119.52 108.95 25.48 o 8 9 1 74.20 49.84 21.90 o 9 9 1 699.22 601.35 52.00 o -7 10 1 87.02 71.28 28.76 o -6 10 1 62.13 43.24 19.75 o -5 10 1 0.90 4.51 23.29 o -4 10 1 138.27 143.61 35.24 o -3 10 1 49.09 107.29 42.86 o -2 10 1 1011.19 837.11 52.52 o -1 10 1 69.20 166.15 31.81 o 0 10 1 417.45 493.70 76.57 o 3 10 1 79.90 159.11 31.53 o 4 10 1 104.12 113.46 23.14 o 5 10 1 228.61 203.87 32.31 o 6 10 1 217.19 227.95 33.02 o 7 10 1 92.70 96.34 27.61 o -1 11 1 41.23 77.32 52.20 o -17 0 2 376.10 463.07 82.18 o -16 0 2 118.20 184.05 56.68 o -15 0 2 180.03 262.03 60.23 o -14 0 2 190.69 198.18 34.71 o -13 0 2 1470.57 1386.59 60.34 o -12 0 2 2829.62 2399.03 63.44 o -11 0 2 1020.33 908.99 35.67 o -10 0 2 2323.05 2156.32 55.87 o -9 0 2 9960.34 10325.63 163.58 o -8 0 2 11309.85 11068.34 170.15 o -7 0 2 5324.91 5604.54 95.17 o -6 0 2 174.73 172.23 13.19 o -5 0 2 7736.26 7918.72 119.45 o -4 0 2 82819.70 92814.61 1210.05 o -3 0 2 204.19 316.33 11.93 o -2 0 2 4102.17 4632.78 85.13 o -1 0 2 66.63 90.58 12.05 o 0 0 2 1507.58 2127.26 39.55 o 1 0 2 48.00 21.86 4.29 o 2 0 2 10066.87 10988.99 179.19 o 3 0 2 23471.12 24954.63 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