#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:42:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181278 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/56/2235625.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_2235625_Fobs loop_ _publ_author_name 'Kargar, Hadi' 'Kia, Reza' 'Shakarami, Tayebeh' 'Tahir, Muhammad Nawaz' _publ_section_title ; {4,4',6,6'-Tetraiodo-2,2'-[(2,2-dimethylpropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) ; _journal_coeditor_code SU2444 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m935 _journal_volume 68 _journal_year 2012 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.6823 _cell_length_b 15.9978 _cell_length_c 8.7920 _exptl_crystal_F_000 1600.00 _reflns_d_resolution_high 0.7812 _cod_data_source_file su2444Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' NIIR in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 584.83 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, 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 2 0 0 9622.90 9329.02 480.65 o 4 0 0 172026.08 178604.09 8249.69 o 6 0 0 2194.06 2066.78 632.19 o 8 0 0 37569.82 41118.29 2893.42 o 10 0 0 3310.57 2207.72 495.45 o 12 0 0 33671.66 35501.88 2326.63 o 14 0 0 489.88 709.48 372.58 o 16 0 0 8360.40 8421.74 1496.26 o 18 0 0 3348.28 3561.86 913.61 o 20 0 0 12215.06 12638.12 1178.99 o 1 1 0 146.88 150.38 61.21 o 3 1 0 30375.63 33194.58 1786.08 o 5 1 0 145711.70 150121.13 7080.86 o 7 1 0 38174.07 38745.81 1767.78 o 9 1 0 28732.70 28993.67 2136.38 o 11 1 0 9725.68 9267.76 669.69 o 13 1 0 8721.29 8220.49 915.59 o 15 1 0 24372.73 25032.87 1973.36 o 17 1 0 5031.73 5321.71 501.47 o 19 1 0 855.66 1165.33 323.96 o 21 1 0 320.82 402.29 304.56 o 0 2 0 27283.53 29494.61 1107.00 o 2 2 0 41593.69 44917.03 1396.47 o 4 2 0 6988.08 6424.47 336.16 o 6 2 0 163245.20 150253.86 5483.39 o 8 2 0 7560.31 7665.90 495.49 o 10 2 0 141776.27 132670.50 6767.83 o 12 2 0 21.84 -39.08 167.94 o 14 2 0 16365.48 16460.33 1058.64 o 16 2 0 981.86 592.46 309.61 o 18 2 0 2456.27 3318.19 413.45 o 20 2 0 670.73 1084.58 502.95 o 1 3 0 20434.76 23113.27 723.40 o 3 3 0 18341.46 19112.45 639.92 o 5 3 0 53486.75 50571.82 1595.88 o 7 3 0 7204.64 6842.80 399.30 o 9 3 0 6167.67 7119.14 798.89 o 11 3 0 5085.90 5034.42 401.63 o 13 3 0 7942.96 6722.13 512.92 o 15 3 0 9436.93 9263.83 919.55 o 17 3 0 2062.27 1789.23 430.44 o 19 3 0 1040.08 598.78 334.43 o 21 3 0 173.27 -251.03 251.03 o 0 4 0 342027.53 363513.72 14464.85 o 2 4 0 42.81 62.53 57.43 o 4 4 0 87513.45 93462.20 2609.16 o 6 4 0 46680.79 46043.44 1534.53 o 8 4 0 24957.29 23728.46 993.31 o 10 4 0 769.30 582.79 167.98 o 12 4 0 23481.33 21693.97 990.94 o 14 4 0 3984.45 3888.32 481.93 o 16 4 0 9065.48 8054.97 766.35 o 18 4 0 1057.81 967.12 479.59 o 20 4 0 4841.07 4470.17 1825.23 o 1 5 0 1497.47 1786.46 106.28 o 3 5 0 4310.96 4746.31 202.48 o 5 5 0 53872.57 57418.59 2741.02 o 7 5 0 25487.85 26078.13 1260.70 o 9 5 0 348.25 544.29 142.10 o 11 5 0 618.61 415.93 223.22 o 13 5 0 9311.64 9595.15 759.03 o 15 5 0 417.46 497.50 277.45 o 17 5 0 451.62 154.58 328.98 o 19 5 0 105.77 566.79 388.43 o 0 6 0 88142.10 96572.96 3517.17 o 2 6 0 13150.03 13485.07 451.97 o 4 6 0 104855.95 105868.28 3363.81 o 6 6 0 9158.28 9196.75 553.89 o 8 6 0 1108.93 822.11 210.07 o 10 6 0 45523.40 45139.84 4050.79 o 12 6 0 26.85 -6.16 137.50 o 14 6 0 2300.68 2413.84 382.49 o 16 6 0 6160.84 5612.44 868.03 o 18 6 0 422.47 1399.15 503.38 o 20 6 0 246.69 435.99 428.07 o 1 7 0 2321.13 2396.68 156.28 o 3 7 0 2595.55 2379.39 190.65 o 5 7 0 619.17 707.69 123.43 o 7 7 0 239.76 438.43 176.63 o 9 7 0 9959.93 8891.50 641.52 o 11 7 0 8645.80 8673.20 677.81 o 13 7 0 4.95 170.43 273.49 o 15 7 0 13.25 -67.38 265.56 o 17 7 0 28.83 166.47 344.83 o 19 7 0 242.36 130.80 412.21 o 0 8 0 29452.26 32030.64 2061.07 o 2 8 0 18891.90 21928.89 777.32 o 4 8 0 959.01 803.26 157.77 o 6 8 0 99633.26 93805.45 3454.43 o 8 8 0 2704.28 2110.08 394.38 o 10 8 0 36146.47 32923.39 1637.96 o 12 8 0 5423.86 5687.75 784.79 o 14 8 0 6239.58 5965.20 856.14 o 16 8 0 178.51 7.93 281.41 o 18 8 0 11.42 -285.38 297.27 o 1 9 0 32179.03 32121.95 1095.82 o 3 9 0 6730.02 7634.28 457.24 o 5 9 0 2145.34 1975.88 261.12 o 7 9 0 416.09 408.11 159.85 o 9 9 0 4679.68 4892.05 484.84 o 11 9 0 8261.10 8882.41 1010.72 o 13 9 0 11.61 150.62 261.60 o 15 9 0 4121.53 3860.54 721.37 o 17 9 0 82.55 483.56 404.29 o 19 9 0 3271.38 3048.00 753.08 o 0 10 0 116661.36 120640.18 5296.60 o 2 10 0 6171.83 7236.06 399.16 o 4 10 0 90788.21 93267.49 3459.44 o 6 10 0 715.86 681.91 184.59 o 8 10 0 2553.80 2415.67 446.99 o 10 10 0 848.95 697.59 376.54 o 12 10 0 2660.81 1938.20 495.45 o 14 10 0 14.18 -237.82 237.82 o 16 10 0 10754.51 10792.86 1252.49 o 18 10 0 145.88 305.20 372.58 o 1 11 0 22016.94 22704.53 847.58 o 3 11 0 1880.96 1649.35 236.63 o 5 11 0 18321.15 17602.68 901.62 o 7 11 0 5147.63 3992.99 368.76 o 9 11 0 22072.22 21197.28 1625.07 o 11 11 0 5977.67 5881.97 840.28 o 13 11 0 1111.25 1514.09 479.59 o 15 11 0 1664.81 1625.07 507.34 o 17 11 0 70.72 705.52 416.18 o 0 12 0 3479.17 4051.37 449.30 o 2 12 0 1828.63 1831.35 226.30 o 4 12 0 364.08 386.26 180.64 o 6 12 0 59764.20 58195.60 2718.14 o 8 12 0 322.53 31.71 249.71 o 10 12 0 33920.47 33543.86 2362.30 o 12 12 0 597.80 907.66 408.25 o 14 12 0 9663.45 11157.51 1296.09 o 16 12 0 20.67 154.58 392.40 o 1 13 0 25156.45 25214.64 956.93 o 3 13 0 7003.33 7962.85 951.26 o 5 13 0 6690.22 7871.69 947.30 o 7 13 0 172.63 475.63 344.83 o 9 13 0 1904.40 1740.02 523.19 o 11 13 0 2658.27 3737.67 725.34 o 13 13 0 347.85 578.68 376.54 o 15 13 0 2652.58 3234.29 737.23 o 0 14 0 48715.35 47178.62 3091.60 o 2 14 0 526.75 406.88 235.38 o 4 14 0 24083.93 23896.49 1819.29 o 6 14 0 2372.56 1993.69 527.16 o 8 14 0 3113.26 3079.71 630.21 o 10 14 0 549.89 618.32 396.36 o 12 14 0 1129.69 788.75 428.07 o 14 14 0 0.97 -198.18 360.69 o 1 15 0 140.66 186.07 204.54 o 3 15 0 68.04 -91.16 257.63 o 5 15 0 5945.58 8517.76 1086.02 o 7 15 0 2933.53 2691.28 626.25 o 9 15 0 3384.68 2960.80 646.07 o 11 15 0 1117.51 1058.28 451.85 o 13 15 0 1621.61 2120.52 653.99 o 0 16 0 7274.02 6631.09 951.26 o 2 16 0 4329.38 4058.72 753.08 o 4 16 0 2992.20 2873.60 657.96 o 6 16 0 11058.15 11712.41 1331.77 o 8 16 0 31.42 574.72 396.36 o 10 16 0 9165.28 9401.64 1232.68 o 12 16 0 508.87 883.88 483.56 o 1 17 0 2002.23 1133.39 335.76 o 3 17 0 2232.24 1605.25 523.19 o 5 17 0 6.27 -253.67 253.67 o 7 17 0 1459.81 1193.04 479.59 o 9 17 0 803.72 927.48 451.85 o 11 17 0 141.33 51.53 384.47 o 0 18 0 7950.74 8065.91 1157.37 o 2 18 0 843.00 745.16 451.85 o 4 18 0 4089.35 4181.59 856.14 o 6 18 0 4449.38 4550.20 860.10 o 8 18 0 580.59 761.01 467.70 o 10 18 0 2763.70 3297.71 780.83 o 1 19 0 2714.83 2560.48 725.34 o 3 19 0 1489.55 1189.08 566.79 o 5 19 0 458.71 332.94 360.69 o 7 19 0 783.39 269.52 408.25 o 0 20 0 3725.32 4879.18 979.01 o 2 20 0 621.38 166.47 443.92 o 4 20 0 6907.57 7455.51 1169.26 o 1 1 1 28383.49 28486.43 500.66 o 2 1 1 2313.56 2155.19 91.41 o 3 1 1 186032.22 174348.83 3332.17 o 4 1 1 14119.25 13765.94 408.07 o 5 1 1 2130.60 1766.35 118.01 o 6 1 1 1172.56 1162.12 100.89 o 7 1 1 37705.45 34411.24 884.08 o 8 1 1 16898.32 15894.00 467.78 o 9 1 1 14914.18 13834.83 432.84 o 10 1 1 1076.20 1170.92 161.62 o 11 1 1 2810.52 2535.04 317.88 o 12 1 1 4180.23 4120.01 283.98 o 13 1 1 7905.62 7008.36 431.80 o 14 1 1 23.41 -4.51 210.35 o 15 1 1 2243.73 1811.36 235.11 o 16 1 1 815.54 846.22 257.91 o 17 1 1 3904.00 3981.08 324.84 o 18 1 1 27.89 -246.11 246.11 o 19 1 1 1249.10 1154.21 301.06 o 20 1 1 1.46 -313.19 313.19 o 21 1 1 108.54 330.59 360.75 o 0 2 1 11183.66 11286.18 242.30 o 1 2 1 19547.74 20566.17 346.92 o 2 2 1 12221.45 12812.31 297.02 o 3 2 1 1123.14 1112.33 84.10 o 4 2 1 1329.73 1352.12 80.07 o 5 2 1 97.68 59.70 52.82 o 6 2 1 2362.74 2192.67 128.06 o 7 2 1 5529.11 5027.73 224.14 o 8 2 1 6043.40 5928.17 247.43 o 9 2 1 4037.71 3987.80 222.70 o 10 2 1 10555.14 10120.23 423.48 o 11 2 1 417.05 315.21 143.87 o 12 2 1 73.85 -109.01 109.01 o 13 2 1 1751.95 1701.42 242.26 o 14 2 1 1856.84 2243.55 272.94 o 15 2 1 155.29 -61.37 237.99 o 16 2 1 586.17 388.17 236.20 o 17 2 1 186.87 374.12 216.32 o 18 2 1 722.87 589.43 177.00 o 19 2 1 383.24 422.26 180.71 o 20 2 1 869.29 977.26 227.07 o 21 2 1 10.64 -377.85 377.85 o 1 3 1 9.11 -27.21 27.21 o 2 3 1 89833.40 93193.59 1629.89 o 3 3 1 46640.94 49175.48 1300.49 o 4 3 1 346.74 288.54 62.08 o 5 3 1 46021.83 45068.79 1095.69 o 6 3 1 10541.27 10103.76 343.25 o 7 3 1 83565.88 78310.55 2046.50 o 8 3 1 2968.29 3016.76 181.53 o 9 3 1 42890.62 40459.98 1117.04 o 10 3 1 94.86 149.69 94.80 o 11 3 1 18105.30 16613.30 693.52 o 12 3 1 419.24 412.87 141.37 o 13 3 1 17223.84 16022.30 689.31 o 14 3 1 5114.83 4552.69 374.02 o 15 3 1 571.41 410.08 290.62 o 16 3 1 946.66 604.43 225.76 o 17 3 1 977.80 984.96 251.58 o 18 3 1 3142.35 3742.70 383.80 o 19 3 1 354.72 473.26 215.78 o 20 3 1 29.43 176.50 195.09 o 21 3 1 5.09 517.53 425.77 o 0 4 1 71132.75 75089.43 1956.65 o 1 4 1 10208.14 11378.92 271.28 o 2 4 1 3539.93 3556.79 121.97 o 3 4 1 30452.75 31296.21 737.60 o 4 4 1 25582.46 27510.76 630.59 o 5 4 1 192.46 85.52 64.59 o 6 4 1 8653.33 8626.94 305.98 o 7 4 1 15907.89 15719.47 539.06 o 8 4 1 3256.93 2643.68 171.43 o 9 4 1 7629.87 7024.64 304.64 o 10 4 1 16137.24 15477.77 524.28 o 11 4 1 3646.01 3597.33 241.67 o 12 4 1 1916.14 1885.09 197.13 o 13 4 1 2906.86 2565.02 256.51 o 14 4 1 4568.38 4079.57 326.31 o 15 4 1 606.62 893.61 218.47 o 16 4 1 2841.72 3162.05 334.69 o 17 4 1 844.18 947.19 417.06 o 18 4 1 1099.54 1292.98 356.66 o 19 4 1 551.98 753.07 284.90 o 20 4 1 1817.85 2243.65 368.81 o 1 5 1 114138.13 120795.57 2133.62 o 2 5 1 7810.23 8621.51 192.04 o 3 5 1 140806.98 145948.77 3483.52 o 4 5 1 15990.20 15916.71 432.14 o 5 5 1 51403.55 51993.93 1262.25 o 6 5 1 125.42 87.48 76.71 o 7 5 1 11190.10 10515.58 353.90 o 8 5 1 45181.77 43537.73 1326.66 o 9 5 1 1525.16 1404.97 140.24 o 10 5 1 15.18 -97.79 97.79 o 11 5 1 230.33 187.32 107.41 o 12 5 1 19241.72 18994.83 693.31 o 13 5 1 3834.64 3595.82 331.79 o 14 5 1 576.53 803.38 240.85 o 15 5 1 8584.08 8232.39 520.67 o 16 5 1 1874.88 1850.75 389.63 o 17 5 1 4526.84 4731.42 827.82 o 18 5 1 996.53 679.63 299.75 o 19 5 1 3045.96 2841.69 497.99 o 20 5 1 6.44 -9.87 383.49 o 0 6 1 32359.00 34066.89 967.21 o 1 6 1 8365.78 8847.34 206.39 o 2 6 1 7441.38 7356.82 205.16 o 3 6 1 50284.41 52932.62 1198.02 o 4 6 1 2614.66 2231.03 143.87 o 5 6 1 348.64 337.95 116.68 o 6 6 1 6636.94 6683.59 279.52 o 7 6 1 14080.70 13600.82 478.80 o 8 6 1 12635.17 12425.78 466.84 o 9 6 1 6392.14 6322.60 278.66 o 10 6 1 40046.14 36761.18 1136.02 o 11 6 1 3696.22 4108.35 265.11 o 12 6 1 1126.88 1015.89 275.40 o 13 6 1 2152.08 2251.67 247.58 o 14 6 1 4149.09 3900.12 377.99 o 15 6 1 378.64 330.00 420.14 o 16 6 1 419.63 545.26 217.74 o 17 6 1 2486.95 2126.19 400.95 o 18 6 1 845.36 390.89 715.97 o 19 6 1 504.52 272.20 423.51 o 20 6 1 1832.43 1585.02 555.03 o 1 7 1 1343.30 1362.60 92.05 o 2 7 1 53071.45 56823.35 1226.45 o 3 7 1 17144.49 17395.87 453.42 o 4 7 1 290.54 443.28 87.29 o 5 7 1 58078.98 59500.70 1571.55 o 6 7 1 8334.89 8109.08 295.90 o 7 7 1 67713.17 66761.99 1899.61 o 8 7 1 2836.40 2719.50 231.82 o 9 7 1 30566.03 29969.82 1051.52 o 10 7 1 452.44 249.74 128.03 o 11 7 1 6890.91 6597.95 471.84 o 12 7 1 1926.96 2067.88 282.81 o 13 7 1 24066.09 24724.44 1393.20 o 14 7 1 5500.13 6566.42 613.79 o 15 7 1 4290.98 3938.30 484.20 o 16 7 1 64.36 -176.52 184.31 o 17 7 1 420.47 444.05 256.21 o 18 7 1 2924.89 4108.48 594.54 o 19 7 1 51.36 -143.36 486.89 o 0 8 1 65945.70 73338.10 2302.03 o 1 8 1 4686.53 5027.29 213.24 o 2 8 1 5080.59 5376.15 204.76 o 3 8 1 20970.44 21886.52 554.82 o 4 8 1 10716.85 11312.11 488.45 o 5 8 1 591.33 494.20 96.91 o 6 8 1 284.41 341.73 94.89 o 7 8 1 9855.52 10186.15 391.74 o 8 8 1 4379.28 4373.04 267.19 o 9 8 1 4067.89 3957.73 293.20 o 10 8 1 10065.84 9480.79 917.38 o 11 8 1 4846.29 4205.76 384.54 o 12 8 1 5836.25 4890.49 507.08 o 13 8 1 1502.38 1722.36 339.12 o 14 8 1 217.06 246.67 253.67 o 15 8 1 56.82 -106.37 203.16 o 16 8 1 991.57 713.83 546.98 o 17 8 1 905.38 813.50 495.45 o 18 8 1 1149.90 784.32 348.19 o 19 8 1 349.07 104.39 1034.81 o 1 9 1 27467.53 28431.85 631.45 o 2 9 1 63.28 98.76 82.98 o 3 9 1 83954.99 86933.47 1952.36 o 4 9 1 6796.94 6275.04 271.24 o 5 9 1 14683.11 14338.20 522.06 o 6 9 1 12.57 91.14 91.55 o 7 9 1 7309.27 7310.36 319.96 o 8 9 1 15465.67 14505.34 549.20 o 9 9 1 4083.38 4152.13 426.13 o 10 9 1 2.44 57.11 228.50 o 11 9 1 1313.64 1375.18 289.99 o 12 9 1 2816.45 3268.91 421.46 o 13 9 1 628.89 838.02 332.94 o 14 9 1 420.56 143.60 200.34 o 15 9 1 5492.57 4954.40 570.34 o 16 9 1 651.38 1013.38 445.90 o 17 9 1 3404.56 3772.42 517.38 o 18 9 1 24.84 -179.93 271.51 o 19 9 1 1105.53 1049.68 596.52 o 0 10 1 4827.43 4983.63 285.64 o 1 10 1 2079.13 2227.69 138.15 o 2 10 1 11479.16 11851.37 348.81 o 3 10 1 1740.06 1655.00 135.71 o 4 10 1 438.20 526.98 109.71 o 5 10 1 118.68 -38.87 83.87 o 6 10 1 2387.29 2312.76 191.09 o 7 10 1 1497.11 1473.76 170.08 o 8 10 1 3368.59 3631.48 314.23 o 9 10 1 477.14 426.95 185.43 o 10 10 1 8562.30 9238.94 730.20 o 11 10 1 822.28 593.96 239.03 o 12 10 1 107.64 241.34 201.45 o 13 10 1 1160.52 924.39 271.21 o 14 10 1 7.84 186.66 225.60 o 15 10 1 8.57 -7.22 223.80 o 16 10 1 511.25 343.11 278.93 o 17 10 1 263.61 476.01 289.82 o 18 10 1 431.91 1133.78 501.39 o 1 11 1 26388.70 27122.40 695.51 o 2 11 1 12372.08 12797.67 421.22 o 3 11 1 11765.32 11450.86 402.81 o 4 11 1 483.46 486.63 141.51 o 5 11 1 3792.42 4101.32 252.73 o 6 11 1 1493.15 1333.53 180.66 o 7 11 1 23378.85 22556.96 878.10 o 8 11 1 1490.28 1296.68 274.20 o 9 11 1 7325.26 7542.86 591.40 o 10 11 1 2.01 172.38 175.18 o 11 11 1 1328.85 1323.44 517.25 o 12 11 1 1299.34 820.93 354.74 o 13 11 1 13443.91 12524.76 944.49 o 14 11 1 815.75 503.22 280.10 o 15 11 1 894.23 524.94 280.92 o 16 11 1 48.44 471.67 439.96 o 17 11 1 228.95 789.74 311.94 o 0 12 1 21744.72 22643.34 859.92 o 1 12 1 3358.71 3254.75 199.76 o 2 12 1 1496.16 1498.33 158.33 o 3 12 1 208.87 109.35 105.72 o 4 12 1 64.01 -50.19 150.46 o 5 12 1 41.02 145.10 143.31 o 6 12 1 6021.95 5860.06 404.81 o 7 12 1 190.64 274.10 163.87 o 8 12 1 388.83 460.35 277.60 o 9 12 1 121.15 34.33 231.87 o 10 12 1 152.49 427.75 244.65 o 11 12 1 468.63 347.11 214.06 o 12 12 1 2070.77 2406.62 409.73 o 13 12 1 1.65 -39.17 212.78 o 14 12 1 958.85 961.62 328.98 o 15 12 1 4.95 -41.64 378.52 o 16 12 1 93.98 270.10 249.25 o 17 12 1 16.11 -216.54 216.54 o 1 13 1 53.02 127.22 111.79 o 2 13 1 1398.15 1603.66 205.60 o 3 13 1 29211.61 29709.12 976.24 o 4 13 1 387.15 442.23 171.96 o 5 13 1 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