#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2202900.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_2202900_Fobs loop_ _publ_author_name 'Zhu, Hai-Liang' 'Zeng, Qing-Fu' 'Xia, Dong-Sheng' 'Liu, Xiu-Ying' 'Wang, Da-Qi' _publ_section_title ; trans-Bis{2-[(3-cyclohexylaminopropylimino)methyl]phenolato}dithiocyanatonickel(II) ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m777 _journal_page_last m779 _journal_volume 59 _journal_year 2003 _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 97.131 _cell_angle_gamma 90.000 _cell_length_a 10.9057 _cell_length_b 7.7956 _cell_length_c 20.7214 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file su6042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 030623b in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 170.65 _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 9632.19 4.34 6.33 o 2 0 0 2191.12 2116.71 35.27 o 3 0 0 8634.11 8659.57 88.90 o 4 0 0 86.38 97.60 13.68 o 5 0 0 1887.25 2028.01 55.36 o 6 0 0 6519.13 6900.81 111.12 o 7 0 0 1388.17 1447.66 55.27 o 8 0 0 491.32 451.12 40.38 o 9 0 0 621.20 737.73 48.78 o 10 0 0 437.08 403.38 39.49 o 11 0 0 19.15 10.13 21.83 o 12 0 0 245.23 192.85 60.84 o 1 1 0 724.89 818.56 18.69 o 2 1 0 1313.46 1346.75 22.89 o 3 1 0 18.30 17.19 7.91 o 4 1 0 3848.10 4244.49 59.22 o 5 1 0 292.97 297.04 18.20 o 6 1 0 106.09 97.94 13.75 o 7 1 0 595.49 550.87 28.33 o 8 1 0 3.94 9.83 13.01 o 9 1 0 14.25 -4.53 13.75 o 10 1 0 423.55 392.46 33.75 o 11 1 0 164.26 202.39 28.36 o 12 1 0 34.49 32.83 25.04 o 0 2 0 19642.03 22545.88 262.43 o 1 2 0 6224.89 6372.26 75.58 o 2 2 0 4684.56 5559.31 97.40 o 3 2 0 297.41 310.76 14.22 o 4 2 0 72.79 82.01 10.75 o 5 2 0 3939.51 3841.77 60.68 o 6 2 0 136.13 155.83 16.12 o 7 2 0 221.65 201.43 19.72 o 8 2 0 592.11 635.22 38.84 o 9 2 0 182.02 152.94 24.60 o 10 2 0 125.46 111.61 27.35 o 11 2 0 445.62 441.47 46.51 o 12 2 0 34.16 37.50 31.80 o 1 3 0 10.00 -2.29 8.92 o 2 3 0 76.96 80.95 10.78 o 3 3 0 13.87 19.71 9.70 o 4 3 0 171.34 178.14 14.47 o 5 3 0 30.17 22.02 10.10 o 6 3 0 127.09 115.64 15.96 o 7 3 0 172.98 162.86 25.89 o 8 3 0 43.44 47.08 21.43 o 9 3 0 65.98 64.35 23.15 o 10 3 0 87.49 77.11 33.92 o 11 3 0 3.37 27.02 31.60 o 12 3 0 0.01 13.52 33.24 o 0 4 0 382.31 342.00 43.08 o 1 4 0 48.06 62.11 14.37 o 2 4 0 132.53 89.26 12.92 o 3 4 0 451.37 487.60 24.92 o 4 4 0 2692.05 2841.85 59.04 o 5 4 0 955.29 959.25 43.04 o 6 4 0 514.62 510.72 38.60 o 7 4 0 270.93 232.01 29.35 o 8 4 0 295.73 266.34 33.47 o 9 4 0 176.25 251.05 44.78 o 10 4 0 181.82 228.01 46.54 o 11 4 0 14.65 8.37 35.91 o 1 5 0 7.00 13.72 13.68 o 2 5 0 790.41 818.33 34.68 o 3 5 0 221.97 204.97 25.14 o 4 5 0 5.51 8.39 13.48 o 5 5 0 220.14 255.14 26.61 o 6 5 0 159.67 140.27 23.75 o 7 5 0 415.35 404.65 39.07 o 8 5 0 21.24 26.86 39.56 o 9 5 0 29.30 23.42 29.43 o 10 5 0 20.17 40.57 34.71 o 0 6 0 2248.11 2438.80 153.56 o 1 6 0 307.79 287.31 29.46 o 2 6 0 409.34 377.58 33.80 o 3 6 0 1381.68 1467.33 65.47 o 4 6 0 149.58 148.20 21.87 o 5 6 0 81.89 84.88 19.58 o 6 6 0 725.35 708.10 54.98 o 7 6 0 167.66 224.66 44.98 o 8 6 0 18.08 17.04 27.26 o 9 6 0 113.50 113.72 41.00 o 1 7 0 51.10 30.12 19.53 o 2 7 0 209.62 191.15 29.09 o 3 7 0 33.00 22.16 19.88 o 4 7 0 109.65 123.08 22.82 o 5 7 0 21.96 53.82 24.75 o 6 7 0 67.03 61.44 27.47 o 7 7 0 64.23 95.54 30.29 o 8 7 0 2.10 -3.56 32.55 o 0 8 0 8.26 40.85 39.69 o 1 8 0 171.15 233.21 33.70 o 2 8 0 56.49 80.18 24.96 o 3 8 0 1.19 -12.79 24.79 o 4 8 0 139.84 174.39 34.42 o 5 8 0 81.19 71.96 28.97 o 6 8 0 2.01 5.57 26.72 o 1 9 0 12.62 -0.54 43.44 o 2 9 0 7.65 0.71 44.15 o 3 9 0 0.22 16.50 31.62 o -12 1 1 132.11 125.53 30.90 o -11 1 1 283.85 244.93 30.34 o -10 1 1 512.32 477.35 32.53 o -9 1 1 131.77 122.31 18.80 o -8 1 1 510.94 499.69 26.04 o -7 1 1 402.47 365.57 20.94 o -6 1 1 26.71 38.49 9.69 o -5 1 1 1155.74 1119.63 28.57 o -4 1 1 57.77 57.30 8.80 o -3 1 1 590.94 595.70 17.76 o -2 1 1 12898.93 14323.25 152.13 o -1 1 1 7235.67 8038.50 57.56 o 0 1 1 10060.90 11214.49 67.28 o 1 1 1 5318.35 5568.34 68.33 o 2 1 1 1689.90 2060.74 87.35 o 3 1 1 114.67 68.37 9.15 o 4 1 1 726.23 747.48 24.37 o 5 1 1 2542.12 2565.79 50.51 o 6 1 1 1868.91 2079.43 48.33 o 7 1 1 333.89 303.24 22.26 o 8 1 1 991.69 1048.40 40.41 o 9 1 1 379.06 385.98 28.16 o 10 1 1 20.49 22.36 20.24 o 11 1 1 206.58 198.46 33.95 o 12 1 1 15.68 13.36 24.84 o -12 2 1 10.83 -8.47 28.91 o -11 2 1 2.78 5.58 21.37 o -10 2 1 7.60 0.59 17.47 o -9 2 1 191.73 170.71 24.57 o -8 2 1 680.26 672.02 35.03 o -7 2 1 117.57 110.48 16.25 o -6 2 1 830.34 872.38 32.01 o -5 2 1 298.94 299.31 18.69 o -4 2 1 2802.44 3031.37 47.64 o -3 2 1 1524.52 1578.82 30.18 o -2 2 1 3793.92 4120.28 47.42 o -1 2 1 1746.75 1626.38 31.17 o 0 2 1 6194.26 6622.94 72.92 o 1 2 1 5977.61 6403.94 77.56 o 2 2 1 240.48 228.17 12.91 o 3 2 1 34.82 39.73 8.06 o 4 2 1 4810.70 5160.29 68.49 o 5 2 1 10.52 15.05 13.11 o 6 2 1 13.34 17.95 12.09 o 7 2 1 128.03 160.31 19.04 o 8 2 1 156.09 146.07 27.39 o 9 2 1 22.39 28.46 21.55 o 10 2 1 46.93 46.41 23.38 o 11 2 1 1.81 17.54 24.50 o 12 2 1 13.47 1.98 33.50 o -12 3 1 86.14 75.33 39.20 o -11 3 1 52.52 79.72 36.70 o -10 3 1 88.67 81.09 33.60 o -9 3 1 803.00 836.79 47.30 o -8 3 1 315.06 287.73 29.49 o -7 3 1 562.28 575.46 35.96 o -6 3 1 2299.77 2221.88 70.04 o -5 3 1 191.45 159.67 14.51 o -4 3 1 2023.59 2102.67 43.84 o -3 3 1 3282.37 3390.46 56.55 o -2 3 1 182.54 191.79 14.73 o -1 3 1 179.93 149.09 29.75 o 0 3 1 307.05 249.47 18.27 o 1 3 1 64.42 40.77 11.20 o 2 3 1 80.64 74.23 10.01 o 3 3 1 3734.55 3882.79 85.57 o 4 3 1 1143.41 1229.08 35.89 o 5 3 1 6.13 1.08 9.41 o 6 3 1 763.80 731.64 43.47 o 7 3 1 1703.16 1860.67 72.52 o 8 3 1 92.46 92.92 24.93 o 9 3 1 378.99 368.36 44.92 o 10 3 1 705.80 697.65 54.33 o 11 3 1 14.84 47.40 31.01 o 12 3 1 163.67 177.62 45.08 o -11 4 1 87.71 65.53 32.92 o -10 4 1 0.66 20.05 32.42 o -9 4 1 94.42 55.78 31.22 o -8 4 1 400.11 406.33 52.73 o -7 4 1 245.70 238.63 29.66 o -6 4 1 338.03 344.52 29.07 o -5 4 1 367.62 329.35 28.17 o -4 4 1 2367.97 2529.05 57.35 o -3 4 1 758.43 725.15 30.21 o -2 4 1 706.92 747.12 29.98 o -1 4 1 5.44 19.49 14.06 o 0 4 1 831.64 886.26 39.22 o 1 4 1 921.95 946.33 40.50 o 2 4 1 931.23 1016.92 44.82 o 3 4 1 104.14 86.77 11.84 o 4 4 1 1006.08 911.99 40.23 o 5 4 1 16.16 1.17 12.57 o 6 4 1 29.57 -4.59 15.65 o 7 4 1 122.13 125.81 25.41 o 8 4 1 43.95 42.16 20.91 o 9 4 1 59.82 71.66 25.35 o 10 4 1 19.56 -3.44 28.65 o 11 4 1 12.14 40.09 38.06 o -10 5 1 50.07 42.88 36.56 o -9 5 1 30.31 15.87 32.18 o -8 5 1 184.80 198.52 41.50 o -7 5 1 244.12 217.00 32.93 o -6 5 1 421.06 416.01 33.13 o -5 5 1 1761.02 1845.66 86.70 o -4 5 1 1707.70 1830.34 89.57 o -3 5 1 343.36 350.98 26.15 o -2 5 1 285.42 241.62 21.41 o -1 5 1 459.70 457.24 26.98 o 0 5 1 396.36 385.73 29.74 o 1 5 1 876.77 969.48 45.96 o 2 5 1 2646.99 2784.77 62.59 o 3 5 1 496.98 494.23 35.99 o 4 5 1 611.95 567.93 35.49 o 5 5 1 820.50 867.98 44.83 o 6 5 1 19.24 16.60 17.68 o 7 5 1 1.69 2.82 16.85 o 8 5 1 303.50 264.62 57.36 o 9 5 1 90.66 93.58 39.47 o 10 5 1 25.99 51.90 36.44 o -9 6 1 16.56 18.72 36.11 o -8 6 1 2.31 -5.78 28.01 o -7 6 1 15.82 14.86 22.76 o -6 6 1 1.88 -4.02 18.24 o -5 6 1 164.38 138.35 22.97 o -4 6 1 11.80 12.73 17.30 o -3 6 1 3.41 -3.64 16.53 o -2 6 1 15.70 12.65 18.93 o -1 6 1 15.20 19.97 13.63 o 0 6 1 60.51 78.95 17.10 o 1 6 1 19.54 24.13 16.92 o 2 6 1 419.33 332.44 32.54 o 3 6 1 151.75 168.80 25.37 o 4 6 1 6.12 4.03 15.71 o 5 6 1 21.11 39.27 17.54 o 6 6 1 7.00 1.56 15.96 o 7 6 1 27.02 65.19 29.96 o 8 6 1 1.10 2.71 29.66 o 9 6 1 7.84 57.79 35.34 o -8 7 1 23.71 -5.27 29.93 o -7 7 1 65.90 62.84 29.93 o -6 7 1 31.60 54.26 25.79 o -5 7 1 46.11 43.44 24.37 o -4 7 1 4.76 18.16 23.08 o -3 7 1 19.99 22.73 19.09 o -2 7 1 270.93 257.90 32.51 o -1 7 1 248.84 275.91 32.43 o 0 7 1 79.71 84.81 18.96 o 1 7 1 270.76 288.68 27.52 o 2 7 1 363.95 377.39 37.78 o 3 7 1 94.95 69.90 22.14 o 4 7 1 61.68 72.14 20.59 o 5 7 1 117.79 112.68 27.70 o 6 7 1 55.31 62.78 26.55 o 7 7 1 36.55 55.12 32.72 o 8 7 1 21.54 47.71 40.50 o -6 8 1 18.82 12.25 25.80 o -5 8 1 4.19 14.31 24.81 o -4 8 1 26.37 24.53 28.91 o -3 8 1 5.20 -29.44 29.44 o -2 8 1 64.99 71.22 23.90 o -1 8 1 6.49 16.84 20.54 o 0 8 1 43.53 32.77 29.04 o 1 8 1 69.62 50.43 29.86 o 2 8 1 0.49 12.88 19.95 o 3 8 1 5.91 20.91 23.72 o 4 8 1 56.66 64.46 26.39 o 5 8 1 29.09 36.89 25.89 o 6 8 1 7.76 -9.37 26.64 o -3 9 1 81.50 111.15 39.67 o -2 9 1 0.34 0.89 41.57 o -1 9 1 7.00 29.17 40.94 o 0 9 1 131.03 132.35 39.37 o 1 9 1 23.33 32.28 32.72 o 2 9 1 2.16 21.59 43.35 o 3 9 1 68.81 97.21 35.66 o -12 0 2 793.25 688.19 94.64 o -11 0 2 26.65 16.71 21.60 o -10 0 2 374.93 317.67 34.35 o -9 0 2 1109.50 1183.15 57.04 o -8 0 2 143.34 132.96 22.20 o -7 0 2 98.65 97.06 18.50 o -6 0 2 102.31 92.66 16.43 o -5 0 2 188.73 179.89 18.31 o -4 0 2 8.87 -6.43 8.67 o -3 0 2 29120.05 30716.22 182.80 o -2 0 2 8989.07 9292.80 76.43 o -1 0 2 422.13 278.31 26.18 o 0 0 2 12271.74 3.12 4.10 o 1 0 2 6031.38 7126.88 113.11 o 2 0 2 21593.83 22008.26 252.17 o 3 0 2 548.62 476.94 30.50 o 4 0 2 7287.74 7680.77 98.94 o 5 0 2 39.52 49.65 13.74 o 6 0 2 3341.91 3465.81 79.40 o 7 0 2 3514.38 3604.92 97.49 o 8 0 2 63.03 32.19 17.98 o 9 0 2 565.39 541.55 54.68 o 10 0 2 82.75 159.67 51.47 o 11 0 2 11.86 7.76 38.45 o 12 0 2 17.88 31.22 45.40 o -12 1 2 5.70 32.98 27.07 o -11 1 2 62.58 105.20 24.38 o -10 1 2 29.05 25.57 15.03 o -9 1 2 301.20 305.04 22.62 o -8 1 2 398.32 399.93 23.68 o -7 1 2 11.81 -3.38 9.10 o -6 1 2 114.53 88.22 11.42 o -5 1 2 1565.51 1648.42 34.22 o -4 1 2 6910.93 7528.10 65.24 o -3 1 2 4132.10 4484.84 40.58 o -2 1 2 20793.71 22568.90 136.19 o -1 1 2 534.77 697.24 21.01 o 0 1 2 4266.16 4754.01 60.19 o 1 1 2 3083.17 3077.33 46.02 o 2 1 2 3050.03 2981.83 69.64 o 3 1 2 647.35 619.22 20.97 o 4 1 2 674.63 645.13 25.31 o 5 1 2 189.99 179.12 18.03 o 6 1 2 249.72 290.22 22.86 o 7 1 2 24.83 15.34 12.95 o 8 1 2 2.07 -2.26 14.67 o 9 1 2 414.77 360.09 38.60 o 10 1 2 108.33 123.23 31.55 o 11 1 2 136.94 120.18 30.45 o 12 1 2 34.43 48.05 28.08 o -12 2 2 7.23 12.06 25.21 o -11 2 2 367.27 386.58 43.71 o -10 2 2 214.12 193.07 32.16 o -9 2 2 55.14 50.09 19.76 o -8 2 2 449.71 452.23 30.07 o -7 2 2 1653.88 1775.62 49.15 o -6 2 2 329.05 317.37 20.33 o -5 2 2 1646.71 1707.97 38.07 o -4 2 2 5084.39 5142.88 60.23 o -3 2 2 80.15 89.89 10.33 o -2 2 2 4471.59 5069.78 100.71 o -1 2 2 8492.83 9526.86 116.98 o 0 2 2 1150.17 1311.50 26.35 o 1 2 2 3.80 6.77 7.68 o 2 2 2 7575.20 7925.82 97.40 o 3 2 2 523.90 519.70 16.73 o 4 2 2 124.97 116.76 12.41 o 5 2 2 2130.62 2202.15 54.11 o 6 2 2 1101.30 1087.89 38.51 o 7 2 2 570.73 530.43 31.80 o 8 2 2 1073.96 1146.87 60.22 o 9 2 2 262.24 275.20 34.99 o 10 2 2 180.79 144.54 29.87 o 11 2 2 132.34 142.42 32.74 o 12 2 2 188.58 163.37 36.11 o -12 3 2 0.75 9.90 31.78 o -11 3 2 3.05 3.50 23.23 o -10 3 2 22.55 18.45 23.25 o -9 3 2 2.12 -3.97 20.93 o -8 3 2 302.07 332.43 30.16 o -7 3 2 230.48 225.52 24.17 o -6 3 2 9.98 10.06 10.69 o -5 3 2 1159.88 1181.67 33.50 o -4 3 2 189.06 219.75 16.51 o -3 3 2 164.44 203.39 14.85 o -2 3 2 583.10 627.93 24.28 o -1 3 2 44.80 29.77 9.51 o 0 3 2 8.08 23.07 9.71 o 1 3 2 289.12 298.46 20.82 o 2 3 2 953.34 987.17 24.58 o 3 3 2 22.09 20.12 7.30 o 4 3 2 68.44 87.41 12.42 o 5 3 2 12.98 26.27 15.21 o 6 3 2 179.71 168.55 25.17 o 7 3 2 27.44 14.40 17.22 o 8 3 2 0.22 24.15 20.56 o 9 3 2 56.99 49.54 24.01 o 10 3 2 17.27 20.26 23.53 o 11 3 2 7.79 15.15 24.34 o 12 3 2 19.42 44.83 49.64 o -11 4 2 24.10 36.23 33.48 o -10 4 2 237.60 231.58 46.86 o -9 4 2 193.88 204.21 41.27 o -8 4 2 277.22 242.42 46.47 o -7 4 2 719.40 776.09 41.88 o -6 4 2 1230.43 1199.02 44.01 o -5 4 2 434.68 452.67 23.28 o -4 4 2 2195.68 2282.50 55.27 o -3 4 2 1162.98 1266.94 50.37 o -2 4 2 8.89 -5.80 8.63 o -1 4 2 15.88 2.74 10.45 o 0 4 2 1472.25 1430.72 47.73 o 1 4 2 611.88 719.98 35.67 o 2 4 2 2454.31 2622.84 71.44 o 3 4 2 1489.68 1518.43 35.28 o 4 4 2 1028.30 967.64 42.13 o 5 4 2 1109.10 1059.28 52.68 o 6 4 2 48.03 54.20 19.47 o 7 4 2 1.33 4.39 19.37 o 8 4 2 163.01 123.15 27.12 o 9 4 2 156.17 116.02 27.85 o 10 4 2 146.76 146.70 40.74 o 11 4 2 135.05 132.78 44.71 o -10 5 2 68.01 88.53 41.61 o -9 5 2 0.60 -15.87 29.82 o -8 5 2 0.03 -21.62 24.07 o -7 5 2 182.30 167.34 31.35 o -6 5 2 121.63 95.00 24.89 o -5 5 2 1971.06 1942.35 63.04 o -4 5 2 43.10 17.31 15.43 o -3 5 2 142.16 143.66 18.07 o -2 5 2 1168.96 1144.71 35.46 o -1 5 2 11.28 12.34 12.87 o 0 5 2 138.41 104.26 18.09 o 1 5 2 300.42 254.56 25.36 o 2 5 2 5.71 -2.13 13.30 o 3 5 2 87.47 53.88 15.28 o 4 5 2 120.04 107.95 18.16 o 5 5 2 68.26 65.16 17.91 o 6 5 2 168.39 161.02 27.43 o 7 5 2 67.58 58.17 22.65 o 8 5 2 53.04 67.89 24.74 o 9 5 2 29.49 43.17 34.78 o 10 5 2 22.73 4.72 34.85 o -9 6 2 82.49 70.23 36.87 o -8 6 2 153.44 129.67 39.37 o -7 6 2 13.25 -2.13 20.24 o -6 6 2 242.22 234.42 34.90 o -5 6 2 490.64 478.22 44.11 o -4 6 2 377.33 351.11 34.47 o -3 6 2 145.87 142.51 23.99 o -2 6 2 612.69 651.87 35.89 o -1 6 2 300.33 263.16 26.96 o 0 6 2 1244.68 1310.20 57.37 o 1 6 2 1735.13 1774.88 67.88 o 2 6 2 37.54 29.55 17.34 o 3 6 2 548.17 555.63 36.48 o 4 6 2 142.84 154.92 23.36 o 5 6 2 9.55 26.67 16.92 o 6 6 2 313.70 314.84 37.11 o 7 6 2 361.72 386.42 42.01 o 8 6 2 2.45 -11.50 26.36 o 9 6 2 21.74 9.35 33.06 o -8 7 2 26.54 11.78 26.55 o -7 7 2 107.62 118.37 31.92 o -6 7 2 1.70 4.55 20.65 o -5 7 2 285.75 357.76 43.44 o -4 7 2 23.05 10.55 26.51 o -3 7 2 3.76 -3.05 23.34 o -2 7 2 253.79 252.77 32.40 o -1 7 2 10.75 -1.41 18.32 o 0 7 2 40.77 31.93 19.14 o 1 7 2 226.41 196.61 36.69 o 2 7 2 77.12 52.14 21.04 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