#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/65/2206532.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_2206532_Fobs loop_ _publ_author_name 'Liu, Fa-Qian' 'Jian, Fang-Fang' 'Liu, Guang-Ye' 'Lu, Lu-De' 'Yang, Xu-Jie' 'Wang, Xin' _publ_section_title ; Diisothiocyanatotetrakis(1-methyl-1H-imidazole-\kN^3^)nickel(II) ; _journal_coeditor_code RZ6101 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1568 _journal_page_last m1570 _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 94.280 _cell_angle_gamma 90.000 _cell_length_a 11.0020 _cell_length_b 15.3000 _cell_length_c 14.3090 _exptl_crystal_F_000 1048.00 _reflns_d_resolution_high 0.7834 _[local]_cod_data_source_file rz6101Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 464.06 _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 26.20 8.28 5.73 o 2 0 0 2321.29 2683.85 36.38 o 3 0 0 1658.21 1584.29 35.70 o 4 0 0 14281.77 13898.89 116.68 o 5 0 0 281.88 279.62 15.29 o 6 0 0 3625.30 3767.65 77.79 o 7 0 0 362.51 354.15 21.02 o 8 0 0 3732.71 3585.69 93.07 o 9 0 0 3032.67 2889.53 73.93 o 10 0 0 334.68 308.28 25.48 o 11 0 0 95.76 55.41 38.21 o 12 0 0 75.16 48.40 38.21 o 13 0 0 287.23 266.23 33.76 o 1 1 0 15055.92 15091.17 63.80 o 2 1 0 195.54 79.62 6.37 o 3 1 0 3894.29 4210.08 56.18 o 4 1 0 2.81 8.92 13.37 o 5 1 0 128.93 143.94 12.74 o 6 1 0 1216.61 1141.10 36.32 o 7 1 0 2822.30 2975.89 77.76 o 8 1 0 0.64 21.02 26.75 o 9 1 0 1950.43 2073.30 64.99 o 10 1 0 51.99 35.67 32.48 o 11 1 0 10.31 0.00 28.66 o 12 1 0 38.17 -9.55 41.40 o 13 1 0 117.28 137.57 26.75 o 0 2 0 133.89 306.40 8.92 o 1 2 0 4.59 14.65 4.46 o 2 2 0 55.86 77.70 6.37 o 3 2 0 2208.96 1642.01 36.35 o 4 2 0 3.14 -12.74 12.74 o 5 2 0 160.66 150.31 13.38 o 6 2 0 37.32 42.04 11.46 o 7 2 0 3.89 17.83 21.02 o 8 2 0 0.52 1.91 29.30 o 9 2 0 14.19 47.77 29.30 o 10 2 0 8.50 8.28 31.84 o 11 2 0 1.58 -5.73 29.30 o 12 2 0 12.99 -28.02 33.76 o 13 2 0 25.45 -10.83 43.31 o 1 3 0 6540.61 6971.55 59.53 o 2 3 0 297.80 559.29 17.20 o 3 3 0 978.36 885.08 23.58 o 4 3 0 504.83 466.94 15.93 o 5 3 0 127.74 107.64 12.10 o 6 3 0 300.79 301.28 18.47 o 7 3 0 1252.52 1237.24 37.59 o 8 3 0 3.92 27.39 29.93 o 9 3 0 1514.44 1469.77 42.69 o 10 3 0 0.69 16.56 31.84 o 11 3 0 1.31 37.58 34.39 o 12 3 0 6.50 24.20 21.65 o 13 3 0 99.10 117.83 31.21 o 0 4 0 215352.13 198889.38 372.13 o 1 4 0 47.89 82.80 8.28 o 2 4 0 10083.24 10874.51 90.92 o 3 4 0 793.50 1044.87 26.76 o 4 4 0 3099.63 3167.78 60.58 o 5 4 0 277.37 247.14 15.92 o 6 4 0 2778.73 2765.00 70.11 o 7 4 0 103.75 101.91 15.92 o 8 4 0 3061.72 3193.66 88.59 o 9 4 0 1414.99 1392.65 42.68 o 10 4 0 127.27 135.66 24.84 o 11 4 0 169.67 207.00 24.84 o 12 4 0 11.85 -25.48 35.67 o 13 4 0 113.92 127.38 35.03 o 1 5 0 9381.25 10003.52 90.22 o 2 5 0 82.07 7.64 8.28 o 3 5 0 1156.94 1077.48 28.67 o 4 5 0 6.57 10.83 14.65 o 5 5 0 6.00 14.01 17.20 o 6 5 0 1511.78 1499.22 45.24 o 7 5 0 971.73 887.40 31.21 o 8 5 0 7.86 21.02 17.83 o 9 5 0 794.21 791.14 33.76 o 10 5 0 20.54 50.31 21.65 o 11 5 0 1.59 -31.21 31.21 o 12 5 0 7.81 17.83 43.31 o 13 5 0 72.78 103.18 32.48 o 0 6 0 1443.51 1308.99 38.87 o 1 6 0 2903.34 2744.52 52.93 o 2 6 0 51.00 45.86 10.19 o 3 6 0 26.00 18.47 13.37 o 4 6 0 0.19 -17.20 17.20 o 5 6 0 192.42 154.77 15.92 o 6 6 0 39.91 20.38 24.20 o 7 6 0 229.85 273.88 22.29 o 8 6 0 6.09 4.46 29.30 o 9 6 0 48.04 20.38 38.85 o 10 6 0 133.15 108.27 25.48 o 11 6 0 0.07 -21.02 33.76 o 12 6 0 0.67 51.59 35.03 o 13 6 0 15.60 65.60 28.66 o 1 7 0 6657.77 6544.58 88.74 o 2 7 0 334.67 263.70 14.01 o 3 7 0 2054.18 2131.80 55.45 o 4 7 0 679.17 665.05 22.93 o 5 7 0 2565.67 2613.67 69.47 o 6 7 0 118.61 155.41 18.47 o 7 7 0 1093.17 1086.16 35.67 o 8 7 0 289.43 275.15 27.39 o 9 7 0 1203.46 1263.88 43.32 o 10 7 0 62.17 26.75 36.94 o 11 7 0 1.09 -21.65 36.30 o 12 7 0 3.57 -14.01 40.12 o 13 7 0 69.64 75.15 34.39 o 0 8 0 45939.23 49046.04 254.02 o 1 8 0 28.74 33.76 12.10 o 2 8 0 15.35 3.82 16.56 o 3 8 0 151.78 156.05 15.29 o 4 8 0 2434.84 2457.46 65.64 o 5 8 0 3.92 12.10 14.01 o 6 8 0 3271.45 2956.76 82.86 o 7 8 0 516.87 462.43 27.39 o 8 8 0 3448.97 3709.86 103.88 o 9 8 0 1002.79 1047.88 42.04 o 10 8 0 329.50 356.68 29.94 o 11 8 0 1.55 27.39 31.84 o 12 8 0 93.89 115.28 33.12 o 1 9 0 1420.30 1150.69 32.49 o 2 9 0 50.80 49.04 13.37 o 3 9 0 134.81 92.35 14.01 o 4 9 0 21.78 3.18 20.38 o 5 9 0 183.12 191.08 18.47 o 6 9 0 1158.76 1195.11 36.31 o 7 9 0 697.54 752.91 33.76 o 8 9 0 185.90 228.01 24.84 o 9 9 0 661.11 626.14 35.67 o 10 9 0 171.27 142.67 26.75 o 11 9 0 11.38 -13.37 36.94 o 12 9 0 25.48 43.31 26.75 o 0 10 0 722.46 805.82 27.39 o 1 10 0 695.70 638.92 26.75 o 2 10 0 1.19 -12.10 21.02 o 3 10 0 85.29 82.80 15.92 o 4 10 0 48.24 47.13 15.29 o 5 10 0 66.92 68.79 16.56 o 6 10 0 35.49 33.12 17.83 o 7 10 0 5.62 19.74 29.30 o 8 10 0 0.46 -32.48 32.48 o 9 10 0 217.50 201.26 27.39 o 10 10 0 25.41 -3.18 33.12 o 11 10 0 15.37 25.48 36.94 o 12 10 0 11.72 24.20 42.03 o 1 11 0 2741.47 2992.80 80.94 o 2 11 0 145.61 150.95 17.83 o 3 11 0 176.20 155.41 19.11 o 4 11 0 80.37 73.24 15.92 o 5 11 0 305.98 350.95 24.20 o 6 11 0 1.06 -7.01 27.39 o 7 11 0 8.43 47.13 29.30 o 8 11 0 150.95 142.03 24.20 o 9 11 0 201.93 201.26 28.02 o 10 11 0 44.92 59.23 24.20 o 11 11 0 3.82 11.46 34.39 o 0 12 0 4821.35 5004.31 108.39 o 1 12 0 54.45 20.38 31.84 o 2 12 0 7.27 -25.48 25.48 o 3 12 0 3.20 4.46 24.84 o 4 12 0 75.75 59.87 17.83 o 5 12 0 2.70 -29.93 29.93 o 6 12 0 401.25 363.69 27.39 o 7 12 0 207.10 191.07 25.48 o 8 12 0 918.15 998.16 43.95 o 9 12 0 229.13 252.85 31.85 o 10 12 0 57.73 50.95 30.57 o 11 12 0 6.41 -22.93 42.03 o 1 13 0 178.91 156.68 21.02 o 2 13 0 0.53 14.01 27.39 o 3 13 0 12.99 0.00 28.66 o 4 13 0 16.84 -19.74 29.30 o 5 13 0 474.73 545.23 30.57 o 6 13 0 211.38 215.28 27.39 o 7 13 0 587.01 549.69 37.58 o 8 13 0 33.81 25.48 45.22 o 9 13 0 503.83 485.99 35.03 o 10 13 0 26.70 -48.40 48.40 o 0 14 0 307.44 296.17 29.30 o 1 14 0 106.87 115.28 24.20 o 2 14 0 26.50 -5.10 30.57 o 3 14 0 5.96 23.56 32.48 o 4 14 0 74.03 70.06 21.65 o 5 14 0 40.77 53.50 22.29 o 6 14 0 56.40 42.04 38.21 o 7 14 0 8.17 25.48 36.94 o 8 14 0 17.42 0.00 40.76 o 9 14 0 60.36 -14.65 47.77 o 1 15 0 610.41 596.83 35.03 o 2 15 0 6.51 24.84 33.76 o 3 15 0 104.99 79.61 23.57 o 4 15 0 52.42 26.75 33.12 o 5 15 0 259.51 316.55 29.30 o 6 15 0 0.07 3.18 36.30 o 7 15 0 68.34 20.38 40.12 o 8 15 0 11.79 14.65 37.58 o 0 16 0 1069.44 958.06 42.68 o 1 16 0 26.86 -42.67 42.67 o 2 16 0 107.49 159.23 26.75 o 3 16 0 1.42 -35.03 35.03 o 4 16 0 54.42 3.18 39.49 o 5 16 0 0.59 -22.93 35.03 o 6 16 0 83.08 78.98 24.84 o 7 16 0 32.76 33.12 36.30 o 8 16 0 207.22 312.72 36.94 o 1 17 0 262.43 289.80 29.30 o 2 17 0 11.25 49.68 35.03 o 3 17 0 6.44 3.18 34.39 o 4 17 0 1.02 -13.37 35.67 o 5 17 0 64.96 21.65 39.49 o 6 17 0 21.65 -33.12 42.67 o 0 18 0 36.34 17.83 40.12 o 1 18 0 8.70 31.84 35.67 o 2 18 0 3.02 57.32 38.85 o 3 18 0 0.45 -14.01 36.30 o 4 18 0 2.16 -33.12 39.49 o 5 18 0 8.10 -15.29 42.03 o -13 1 1 160.59 112.10 28.66 o -12 1 1 85.50 105.73 24.20 o -11 1 1 131.53 100.63 25.48 o -10 1 1 109.27 35.03 33.76 o -9 1 1 1495.50 1505.45 42.69 o -8 1 1 1096.55 1172.82 35.04 o -7 1 1 970.03 935.84 29.30 o -6 1 1 1185.83 1158.29 32.49 o -5 1 1 3856.93 3725.37 68.88 o -4 1 1 133.77 136.94 10.83 o -3 1 1 19.08 29.93 7.01 o -2 1 1 15.51 20.38 5.10 o -1 1 1 23680.86 23012.09 84.66 o 0 1 1 218.73 147.86 3.15 o 1 1 1 6404.87 6807.45 47.50 o 2 1 1 137.78 145.23 8.28 o 3 1 1 16221.99 15875.18 111.84 o 4 1 1 969.76 1015.64 28.67 o 5 1 1 991.84 905.35 26.76 o 6 1 1 785.87 799.49 25.48 o 7 1 1 6536.68 6822.05 113.56 o 8 1 1 265.16 266.87 23.57 o 9 1 1 393.17 331.21 26.75 o 10 1 1 439.55 447.77 29.94 o 11 1 1 64.96 92.35 24.20 o 12 1 1 92.01 117.19 26.11 o 13 1 1 22.72 11.46 40.76 o -13 2 1 46.93 38.85 42.04 o -12 2 1 21.26 28.02 36.30 o -11 2 1 70.22 56.68 24.84 o -10 2 1 1721.04 1668.57 47.15 o -9 2 1 1990.31 2110.91 63.08 o -8 2 1 4493.97 4834.00 105.20 o -7 2 1 142.74 121.01 16.56 o -6 2 1 5684.55 5580.52 93.78 o -5 2 1 913.28 822.49 24.85 o -4 2 1 902.01 986.29 26.76 o -3 2 1 135.08 118.47 8.92 o -2 2 1 378.82 314.71 10.19 o -1 2 1 2.03 24.20 4.46 o 0 2 1 8819.69 10126.32 76.54 o 1 2 1 662.27 753.28 19.12 o 2 2 1 20096.21 21337.04 111.08 o 3 2 1 412.96 333.80 12.74 o 4 2 1 551.27 516.64 17.84 o 5 2 1 124.53 121.65 12.10 o 6 2 1 7114.30 6988.79 107.23 o 7 2 1 5519.71 5844.23 107.15 o 8 2 1 4579.53 4418.98 103.92 o 9 2 1 234.92 237.57 23.57 o 10 2 1 56.09 92.35 23.57 o 11 2 1 20.05 28.02 36.30 o 12 2 1 375.25 354.13 31.85 o 13 2 1 56.60 84.71 30.57 o -13 3 1 126.98 166.23 35.03 o -12 3 1 164.81 100.63 28.02 o -11 3 1 27.89 -34.39 34.39 o -10 3 1 67.85 63.69 21.02 o -9 3 1 1416.73 1285.63 40.77 o -8 3 1 1245.20 1237.83 36.31 o -7 3 1 259.79 243.31 19.74 o -6 3 1 742.12 777.18 24.21 o -5 3 1 2418.08 2380.12 56.73 o -4 3 1 1224.92 1212.61 30.59 o -3 3 1 316.81 348.43 13.38 o -2 3 1 44.61 36.94 7.01 o -1 3 1 8263.33 8272.82 66.00 o 0 3 1 28.52 46.66 4.26 o 1 3 1 5223.77 5788.44 56.90 o 2 3 1 3697.60 3840.68 51.06 o 3 3 1 1403.59 1263.81 34.42 o 4 3 1 733.33 698.87 21.66 o 5 3 1 36.58 39.49 10.19 o 6 3 1 1311.67 1274.27 40.78 o 7 3 1 4878.60 5037.06 101.39 o 8 3 1 177.27 161.78 19.74 o 9 3 1 208.18 174.52 22.93 o 10 3 1 472.28 523.57 31.85 o 11 3 1 127.80 174.51 25.48 o 12 3 1 10.49 3.82 40.12 o 13 3 1 15.56 67.51 41.40 o -13 4 1 28.08 92.99 28.66 o -12 4 1 0.61 -34.39 34.39 o -11 4 1 0.01 -31.21 35.03 o -10 4 1 9.21 2.55 29.93 o -9 4 1 23.04 -27.39 27.39 o -8 4 1 32.39 40.12 28.02 o -7 4 1 2.28 25.48 19.11 o -6 4 1 163.90 168.15 15.92 o -5 4 1 86.72 94.90 10.83 o -4 4 1 508.69 528.08 17.20 o -3 4 1 14.88 3.82 11.46 o -2 4 1 550.42 588.66 16.56 o -1 4 1 1447.27 1245.55 30.60 o 0 4 1 27.89 75.90 5.80 o 1 4 1 1021.61 962.28 28.04 o 2 4 1 3.71 3.18 11.46 o 3 4 1 159.20 219.11 12.10 o 4 4 1 357.25 401.93 15.92 o 5 4 1 23.80 21.65 10.83 o 6 4 1 64.53 27.39 21.65 o 7 4 1 156.02 91.08 17.83 o 8 4 1 4.46 -17.83 25.48 o 9 4 1 0.25 15.29 26.75 o 10 4 1 0.02 34.39 34.39 o 11 4 1 10.95 -31.84 32.48 o 12 4 1 6.89 -32.48 39.49 o 13 4 1 20.19 -7.01 39.49 o -13 5 1 53.05 31.84 36.94 o -12 5 1 55.23 71.97 43.31 o -11 5 1 102.96 99.36 26.11 o -10 5 1 236.29 217.19 26.75 o -9 5 1 201.57 184.71 24.84 o -8 5 1 260.06 251.59 23.57 o -7 5 1 181.01 200.63 19.11 o -6 5 1 197.24 159.87 15.92 o -5 5 1 865.07 822.44 24.21 o -4 5 1 169.22 142.03 12.10 o -3 5 1 6.08 14.01 11.46 o -2 5 1 465.19 439.55 14.01 o -1 5 1 19496.97 20979.71 131.16 o 0 5 1 1137.96 1176.98 52.57 o 1 5 1 14.09 -14.01 14.01 o 2 5 1 0.51 12.74 11.46 o 3 5 1 1453.60 1408.96 40.15 o 4 5 1 17.40 14.01 9.55 o 5 5 1 246.55 264.97 16.56 o 6 5 1 143.91 171.33 14.65 o 7 5 1 1760.23 1773.85 53.52 o 8 5 1 371.85 324.20 24.20 o 9 5 1 288.65 285.98 25.48 o 10 5 1 254.09 278.97 26.11 o 11 5 1 5.21 -30.57 30.57 o 12 5 1 205.77 236.29 29.30 o 13 5 1 14.50 -18.47 37.58 o -13 6 1 57.84 117.83 28.02 o -12 6 1 30.79 -13.37 38.85 o -11 6 1 58.58 101.27 24.84 o -10 6 1 860.11 922.36 40.13 o -9 6 1 1051.56 1030.70 38.86 o -8 6 1 1796.18 1914.59 59.89 o -7 6 1 1.18 1.91 22.29 o -6 6 1 1502.09 1378.13 43.96 o -5 6 1 192.43 210.19 16.56 o -4 6 1 30.91 12.74 16.56 o -3 6 1 573.68 540.83 17.84 o -2 6 1 12643.75 12258.23 113.92 o -1 6 1 0.16 -11.46 16.56 o 0 6 1 42164.55 43590.10 605.42 o 1 6 1 239.30 231.21 13.38 o 2 6 1 199.84 164.97 12.74 o 3 6 1 20.47 15.29 15.92 o 4 6 1 1389.11 1227.82 35.68 o 5 6 1 1.18 -12.10 19.11 o 6 6 1 3435.63 3449.22 83.51 o 7 6 1 2727.45 2835.30 81.57 o 8 6 1 2010.68 1968.19 61.17 o 9 6 1 251.27 240.12 26.11 o 10 6 1 20.69 52.23 19.74 o 11 6 1 95.64 122.92 26.11 o 12 6 1 221.53 191.07 31.21 o 13 6 1 84.11 45.86 49.68 o -13 7 1 103.07 146.49 32.48 o -12 7 1 92.56 62.42 27.39 o -11 7 1 89.65 97.45 25.48 o -10 7 1 1.13 -2.55 32.48 o -9 7 1 1906.69 1814.52 56.70 o -8 7 1 397.50 370.70 28.03 o -7 7 1 1244.88 1176.66 36.95 o -6 7 1 448.62 442.69 24.84 o -5 7 1 5029.13 5359.60 96.30 o -4 7 1 120.38 97.45 14.65 o -3 7 1 5052.35 5157.56 84.20 o -2 7 1 84.55 100.63 12.74 o -1 7 1 7935.00 8356.28 98.36 o 0 7 1 457.27 422.56 21.34 o 1 7 1 10823.25 11383.24 116.36 o 2 7 1 123.05 115.92 12.10 o 3 7 1 2075.79 2182.78 56.08 o 4 7 1 404.98 481.55 20.38 o 5 7 1 1300.67 1495.93 43.96 o 6 7 1 298.59 327.39 22.93 o 7 7 1 4625.20 4713.33 105.19 o 8 7 1 0.60 38.21 30.57 o 9 7 1 509.24 515.29 31.21 o 10 7 1 169.09 215.91 24.20 o 11 7 1 210.00 208.27 30.57 o 12 7 1 11.68 -14.01 40.76 o -12 8 1 0.62 11.46 40.12 o 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