#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011664.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_2011664_Fobs loop_ _publ_author_name 'Hao, Qingli' 'Jian, Fangfang' 'Yang, Xujie' 'Wang, Xin' 'Razak, Ibrahim Abdul' 'Shanmuga Sundara Raj, S.' 'Fun, Hoong-Kun' _publ_section_title ; Hexakis(1H-imidazole-\kN^3^)nickel(II) bis[O,O'-diisopropyl dithiophosphate(1--)] ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1431 _journal_page_last 1432 _journal_volume 56 _journal_year 2000 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.689 _cell_angle_gamma 90.000 _cell_length_a 24.7585 _cell_length_b 11.4460 _cell_length_c 16.5815 _exptl_crystal_F_000 1880.00 _reflns_d_resolution_high 0.7459 _[local]_cod_data_source_file sk1416Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SK1416 in C2/c 23/5/2000' _shelx_refln_list_code 4 _shelx_f_calc_maximum 440.75 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 2 0 0 43234.06 35619.02 1599.82 o 4 0 0 7452.07 6730.17 513.66 o 6 0 0 5533.45 4744.59 239.95 o 8 0 0 1387.70 1329.47 91.38 o 10 0 0 21.63 36.24 31.08 o 12 0 0 3611.62 3374.45 198.13 o 14 0 0 54445.27 55583.13 2687.18 o 16 0 0 4618.94 4589.66 333.55 o 18 0 0 3097.44 3092.62 358.15 o 20 0 0 6718.27 7453.88 707.51 o 22 0 0 1635.11 1874.11 280.43 o 24 0 0 160.22 171.23 164.48 o 26 0 0 4.34 -92.85 132.45 o 28 0 0 269.33 249.89 199.34 o 1 1 0 4111.57 3520.43 194.31 o 3 1 0 144485.77 137402.42 3590.33 o 5 1 0 13582.47 11466.47 751.36 o 7 1 0 4352.86 4743.66 154.33 o 9 1 0 26927.83 24134.01 1101.96 o 11 1 0 4648.78 3606.79 251.84 o 13 1 0 1886.98 2003.60 126.97 o 15 1 0 765.56 702.34 56.12 o 17 1 0 10624.09 11510.28 650.98 o 19 1 0 162.50 424.39 113.30 o 21 1 0 890.89 684.12 133.14 o 23 1 0 2575.48 2604.85 256.04 o 25 1 0 55.19 135.61 109.46 o 27 1 0 2.70 -39.19 121.90 o 29 1 0 0.65 -19.68 114.01 o 0 2 0 45410.31 44029.35 3604.15 o 2 2 0 3186.82 3160.19 177.18 o 4 2 0 26703.68 26572.07 908.90 o 6 2 0 4761.94 4394.18 161.89 o 8 2 0 78.72 65.40 24.72 o 10 2 0 5994.59 5714.06 216.97 o 12 2 0 14299.92 13377.79 792.07 o 14 2 0 14446.63 13304.73 771.65 o 16 2 0 2577.09 1938.19 130.45 o 18 2 0 1183.37 1023.73 100.54 o 20 2 0 333.37 434.09 118.07 o 22 2 0 127.11 79.44 90.56 o 24 2 0 69.56 72.29 102.04 o 26 2 0 1071.78 767.31 173.81 o 28 2 0 523.30 492.78 160.56 o 1 3 0 15930.10 17275.11 615.29 o 3 3 0 38471.95 38113.26 1801.54 o 5 3 0 46682.21 47784.03 1625.44 o 7 3 0 2398.29 2832.21 122.40 o 9 3 0 35026.29 32746.17 1127.65 o 11 3 0 14039.98 14684.79 537.65 o 13 3 0 266.81 226.88 37.80 o 15 3 0 3302.60 3700.30 304.01 o 17 3 0 1210.37 1164.23 130.01 o 19 3 0 2279.11 2418.87 312.40 o 21 3 0 4.30 27.26 78.64 o 23 3 0 2134.83 2154.59 235.66 o 25 3 0 1778.04 1706.22 224.10 o 27 3 0 3.84 22.51 107.44 o 29 3 0 263.06 311.51 158.98 o 0 4 0 4236.26 5242.91 278.26 o 2 4 0 28240.09 27403.67 1401.82 o 4 4 0 235.39 155.74 26.62 o 6 4 0 6662.49 6785.09 510.07 o 8 4 0 3180.93 3317.48 141.08 o 10 4 0 222.28 243.43 33.06 o 12 4 0 14856.18 16488.63 775.41 o 14 4 0 3274.49 2963.02 136.45 o 16 4 0 858.59 740.07 91.10 o 18 4 0 320.70 257.95 72.06 o 20 4 0 830.97 973.12 158.87 o 22 4 0 1906.49 2113.37 231.16 o 24 4 0 37.30 108.27 196.51 o 26 4 0 648.10 394.35 230.29 o 28 4 0 400.63 305.81 151.07 o 1 5 0 4958.91 4908.66 265.71 o 3 5 0 2054.59 1660.72 77.59 o 5 5 0 11449.54 13194.54 529.55 o 7 5 0 245.03 195.18 36.50 o 9 5 0 260.37 244.60 40.18 o 11 5 0 4970.35 5795.91 198.03 o 13 5 0 1384.28 1322.20 87.15 o 15 5 0 970.69 1263.92 112.29 o 17 5 0 550.76 666.55 93.55 o 19 5 0 831.75 823.27 103.02 o 21 5 0 173.27 98.86 91.07 o 23 5 0 232.34 208.06 118.65 o 25 5 0 360.64 305.88 130.43 o 27 5 0 3.92 -66.87 116.41 o 0 6 0 10784.06 10469.56 602.76 o 2 6 0 843.24 1025.29 63.75 o 4 6 0 10255.88 9392.10 584.64 o 6 6 0 9021.29 8290.53 475.90 o 8 6 0 10142.64 11561.80 579.01 o 10 6 0 4215.21 4741.55 199.64 o 12 6 0 167.98 174.34 37.61 o 14 6 0 4322.63 4550.01 245.81 o 16 6 0 97.13 0.35 50.92 o 18 6 0 65.29 45.58 68.23 o 20 6 0 1535.77 2016.22 166.40 o 22 6 0 984.14 1076.31 182.54 o 24 6 0 358.51 390.99 151.58 o 26 6 0 76.14 26.79 125.36 o 28 6 0 275.49 319.90 249.62 o 1 7 0 13444.99 13017.39 470.02 o 3 7 0 17544.65 16273.41 578.57 o 5 7 0 13.06 38.88 27.30 o 7 7 0 4020.15 4687.13 204.18 o 9 7 0 143.43 198.48 44.70 o 11 7 0 3085.44 3132.12 180.28 o 13 7 0 5940.72 6602.79 269.10 o 15 7 0 303.54 344.35 79.45 o 17 7 0 4838.29 5854.79 333.23 o 19 7 0 156.18 68.95 74.74 o 21 7 0 41.36 46.41 77.47 o 23 7 0 38.51 79.35 106.61 o 25 7 0 15.71 128.45 132.77 o 27 7 0 82.63 141.84 148.96 o 0 8 0 2155.03 1968.19 149.83 o 2 8 0 281.91 345.85 50.65 o 4 8 0 2999.31 3370.64 213.32 o 6 8 0 2630.83 2033.58 110.55 o 8 8 0 5267.86 5496.71 262.41 o 10 8 0 9019.02 10376.00 571.24 o 12 8 0 26.40 56.13 41.82 o 14 8 0 211.25 230.35 74.14 o 16 8 0 3.84 37.89 69.10 o 18 8 0 4.23 -7.33 64.59 o 20 8 0 942.87 1166.43 144.92 o 22 8 0 473.58 557.16 203.60 o 24 8 0 459.14 595.57 174.51 o 26 8 0 15.53 10.65 139.23 o 1 9 0 5198.69 5883.17 423.99 o 3 9 0 1462.87 1199.43 102.70 o 5 9 0 1302.48 1337.44 104.71 o 7 9 0 9.92 73.49 42.79 o 9 9 0 1472.45 1090.11 80.32 o 11 9 0 2259.91 2448.35 142.97 o 13 9 0 2113.91 2374.61 222.39 o 15 9 0 1286.56 1508.34 324.29 o 17 9 0 821.96 878.29 126.82 o 19 9 0 644.55 706.11 117.51 o 21 9 0 1.89 -44.57 82.78 o 23 9 0 33.62 167.45 221.37 o 0 10 0 1352.24 2097.40 366.93 o 2 10 0 888.03 1164.25 129.55 o 4 10 0 904.74 1211.86 116.36 o 6 10 0 3148.75 2668.64 162.83 o 8 10 0 2853.41 3384.04 161.34 o 10 10 0 632.80 766.75 81.87 o 12 10 0 869.64 1180.32 150.79 o 14 10 0 8.46 13.59 81.18 o 16 10 0 608.31 586.56 117.06 o 18 10 0 222.94 81.12 110.04 o 20 10 0 203.63 130.55 146.97 o 22 10 0 1023.47 1083.91 200.07 o 1 11 0 2015.24 2227.54 446.19 o 3 11 0 189.48 1.74 57.48 o 5 11 0 941.81 1273.10 117.81 o 7 11 0 26.40 25.81 57.17 o 9 11 0 107.72 234.09 75.61 o 11 11 0 9.09 52.31 81.19 o 13 11 0 1073.47 949.96 151.35 o 15 11 0 1396.81 1515.79 188.95 o 17 11 0 65.94 40.16 111.08 o 19 11 0 454.97 766.52 250.30 o 21 11 0 80.65 94.83 149.48 o 0 12 0 158.75 45.55 113.12 o 2 12 0 1729.03 1670.17 225.16 o 4 12 0 2071.00 2193.44 186.76 o 6 12 0 320.24 211.71 91.40 o 8 12 0 752.57 875.54 111.42 o 10 12 0 668.25 1016.04 166.07 o 12 12 0 487.43 633.85 151.77 o 14 12 0 103.56 145.35 112.58 o 16 12 0 205.22 315.53 147.46 o 18 12 0 255.41 129.54 139.56 o 1 13 0 1626.06 1792.23 231.04 o 3 13 0 317.49 124.43 93.48 o 5 13 0 628.43 581.31 113.63 o 7 13 0 1856.81 1818.03 243.27 o 9 13 0 648.32 461.40 168.26 o 11 13 0 906.98 778.19 206.64 o 13 13 0 1017.14 1070.45 176.47 o 15 13 0 114.45 42.10 120.88 o 0 14 0 44.63 39.06 139.07 o 2 14 0 117.63 76.87 115.89 o 4 14 0 722.54 674.76 134.01 o 6 14 0 54.32 21.26 94.07 o 8 14 0 183.92 309.76 185.83 o 1 15 0 140.44 85.93 115.15 o 3 15 0 4.01 30.47 104.29 o 5 15 0 143.21 359.09 163.67 o -29 1 1 204.87 178.79 128.26 o -27 1 1 7.16 40.14 141.91 o -25 1 1 67.25 -35.13 91.10 o -23 1 1 139.60 143.71 100.69 o -21 1 1 85.59 103.16 88.17 o -19 1 1 219.29 146.73 84.72 o -17 1 1 762.98 708.08 59.05 o -15 1 1 383.70 305.87 42.89 o -13 1 1 3690.65 3122.01 229.81 o -11 1 1 644.78 420.09 38.98 o -9 1 1 394.64 202.47 30.25 o -7 1 1 640.27 778.11 79.32 o -5 1 1 56507.80 50593.25 1714.47 o -3 1 1 6411.82 5128.83 286.65 o -1 1 1 4364.90 3717.97 183.91 o 1 1 1 40.71 45.78 8.85 o 3 1 1 24348.10 21810.86 1461.61 o 5 1 1 4915.64 4552.31 365.24 o 7 1 1 2126.20 2119.45 112.82 o 9 1 1 77.90 54.94 29.15 o 11 1 1 3899.71 3132.26 409.12 o 13 1 1 289.85 353.57 46.76 o 15 1 1 516.81 341.48 63.59 o 17 1 1 369.89 274.02 98.91 o 19 1 1 831.82 817.52 128.38 o 21 1 1 58.44 70.01 93.55 o 23 1 1 31.74 7.66 86.70 o 25 1 1 23.54 -8.33 91.65 o 27 1 1 39.06 138.63 122.90 o 29 1 1 68.99 32.94 119.20 o -30 2 1 83.44 111.78 128.45 o -28 2 1 41.72 6.71 118.56 o -26 2 1 12.81 -40.92 85.67 o -24 2 1 230.88 115.41 99.59 o -22 2 1 1562.42 1403.16 175.90 o -20 2 1 258.18 129.37 84.09 o -18 2 1 820.36 672.77 79.53 o -16 2 1 2984.11 2290.97 181.24 o -14 2 1 2718.34 3021.08 133.34 o -12 2 1 1348.83 1217.65 76.85 o -10 2 1 751.04 954.02 58.70 o -8 2 1 43716.25 42117.12 2114.78 o -6 2 1 7701.73 6922.29 286.97 o -4 2 1 29.12 4.05 15.13 o -2 2 1 3241.07 3185.31 116.82 o 0 2 1 529.29 642.41 48.96 o 2 2 1 468.76 590.96 63.25 o 4 2 1 7367.62 7956.24 454.33 o 6 2 1 4906.39 5213.04 229.84 o 8 2 1 7186.31 6556.66 260.56 o 10 2 1 2.27 20.03 20.32 o 12 2 1 2791.65 2629.73 151.76 o 14 2 1 1477.03 1552.59 221.23 o 16 2 1 1335.71 1230.65 103.33 o 18 2 1 5.32 3.38 64.93 o 20 2 1 60.97 13.98 83.76 o 22 2 1 1654.93 1618.17 201.19 o 24 2 1 0.45 -32.00 98.19 o 26 2 1 11.61 27.39 113.01 o 28 2 1 158.83 154.70 140.23 o -29 3 1 60.54 151.80 133.81 o -27 3 1 18.21 82.00 113.65 o -25 3 1 85.95 -27.49 90.19 o -23 3 1 2493.11 2135.36 226.75 o -21 3 1 89.95 139.87 92.12 o -19 3 1 170.56 236.89 67.45 o -17 3 1 282.95 428.37 71.25 o -15 3 1 3005.76 2792.04 171.99 o -13 3 1 1672.02 2074.03 153.66 o -11 3 1 258.82 233.32 37.74 o -9 3 1 5366.31 4712.87 247.68 o -7 3 1 3621.19 4052.19 169.11 o -5 3 1 36.32 96.38 28.47 o -3 3 1 9180.69 8803.90 631.56 o -1 3 1 41317.57 41910.56 1589.97 o 1 3 1 39985.72 38018.52 1402.62 o 3 3 1 548.36 655.08 35.99 o 5 3 1 13.84 14.67 19.58 o 7 3 1 6761.27 7901.80 549.46 o 9 3 1 1655.38 1379.71 80.50 o 11 3 1 1423.49 1377.62 154.27 o 13 3 1 8618.34 7706.00 592.96 o 15 3 1 9862.09 9265.69 428.27 o 17 3 1 23.53 61.66 58.35 o 19 3 1 413.58 538.33 123.55 o 21 3 1 294.45 315.26 120.07 o 23 3 1 348.10 325.97 121.94 o 25 3 1 10.41 20.59 113.43 o 27 3 1 0.12 59.11 116.82 o 29 3 1 103.14 55.95 183.67 o -30 4 1 35.04 32.84 162.18 o -28 4 1 317.65 341.07 164.37 o -26 4 1 15.51 -8.66 102.98 o -24 4 1 179.94 256.12 118.93 o -22 4 1 37.30 -21.37 79.75 o -20 4 1 0.05 -21.95 70.45 o -18 4 1 21.81 85.04 61.13 o -16 4 1 100.74 142.39 58.52 o -14 4 1 3090.81 2587.79 125.34 o -12 4 1 829.71 903.46 66.47 o -10 4 1 4304.33 3994.39 215.34 o -8 4 1 171.95 271.49 30.62 o -6 4 1 168.71 38.30 27.41 o -4 4 1 1913.59 1698.17 113.82 o -2 4 1 3193.54 3786.50 148.93 o 0 4 1 21257.76 18370.22 738.97 o 2 4 1 6045.56 6274.81 252.06 o 4 4 1 668.23 562.78 42.96 o 6 4 1 2.34 56.77 25.95 o 8 4 1 999.05 764.51 53.39 o 10 4 1 7706.57 6473.64 326.34 o 12 4 1 3784.69 3681.68 159.94 o 14 4 1 2543.18 2357.50 171.91 o 16 4 1 0.25 15.54 62.94 o 18 4 1 174.12 348.84 80.17 o 20 4 1 476.53 378.47 116.68 o 22 4 1 248.80 241.91 122.67 o 24 4 1 623.82 765.70 176.33 o 26 4 1 53.79 17.23 109.22 o 28 4 1 0.47 32.43 117.64 o -29 5 1 1.70 -129.07 168.67 o -27 5 1 461.02 356.62 145.71 o -25 5 1 349.93 492.37 144.76 o -23 5 1 446.06 320.12 125.84 o -21 5 1 599.65 484.06 94.54 o -19 5 1 28.37 -27.24 54.67 o -17 5 1 1253.84 1619.10 132.83 o -15 5 1 550.32 411.35 53.22 o -13 5 1 22032.12 24497.09 865.28 o -11 5 1 200.14 393.40 43.74 o -9 5 1 2560.53 2415.21 145.48 o -7 5 1 220.50 250.47 40.68 o -5 5 1 5259.59 5738.09 373.35 o -3 5 1 264.17 573.26 44.67 o -1 5 1 10709.90 11117.17 626.33 o 1 5 1 10198.96 8715.40 288.25 o 3 5 1 123.04 33.61 21.11 o 5 5 1 5347.35 5672.45 246.72 o 7 5 1 2363.59 2021.78 195.09 o 9 5 1 17977.61 21189.46 747.59 o 11 5 1 665.16 648.90 54.13 o 13 5 1 1266.36 1293.99 86.16 o 15 5 1 242.37 302.72 76.57 o 17 5 1 210.19 334.06 78.33 o 19 5 1 4.57 33.36 67.06 o 21 5 1 47.89 43.21 90.40 o 23 5 1 2032.18 1960.04 288.41 o 25 5 1 90.50 62.44 144.68 o 27 5 1 438.50 314.96 155.61 o -28 6 1 216.73 218.77 157.58 o -26 6 1 15.66 -50.40 108.39 o -24 6 1 921.17 1054.26 184.96 o -22 6 1 96.14 68.82 103.28 o -20 6 1 28.40 -4.61 88.32 o -18 6 1 383.01 458.77 88.42 o -16 6 1 873.28 644.90 89.07 o -14 6 1 606.92 293.96 54.10 o -12 6 1 576.71 741.45 58.15 o -10 6 1 12923.31 12763.83 798.90 o -8 6 1 7.88 19.47 31.61 o -6 6 1 52.91 32.19 32.07 o -4 6 1 5679.64 5403.02 372.66 o -2 6 1 1512.30 1195.19 69.57 o 0 6 1 5244.56 4333.10 175.35 o 2 6 1 208.04 144.51 29.52 o 4 6 1 10083.41 9239.08 387.36 o 6 6 1 1395.01 1293.87 79.71 o 8 6 1 280.77 268.15 44.85 o 10 6 1 4412.76 4469.05 272.20 o 12 6 1 6626.72 7628.33 377.52 o 14 6 1 1577.48 1099.80 108.81 o 16 6 1 1.80 4.10 73.59 o 18 6 1 263.20 106.36 73.51 o 20 6 1 75.34 125.68 102.74 o 22 6 1 15.73 122.62 119.56 o 24 6 1 353.33 687.96 184.48 o 26 6 1 197.30 143.53 152.45 o -27 7 1 121.28 -29.19 111.13 o -25 7 1 67.93 74.22 121.57 o -23 7 1 457.00 358.25 139.13 o -21 7 1 296.48 212.60 86.38 o -19 7 1 169.61 95.74 70.47 o -17 7 1 760.38 536.39 88.50 o -15 7 1 97.93 57.44 59.38 o -13 7 1 1421.10 1384.05 82.87 o -11 7 1 3830.41 4182.54 179.21 o -9 7 1 3432.90 3575.48 162.56 o -7 7 1 1760.70 1764.49 111.09 o -5 7 1 5421.02 6153.40 260.38 o -3 7 1 9979.08 8497.41 318.54 o -1 7 1 3545.48 3476.31 152.56 o 1 7 1 9639.71 9515.13 354.55 o 3 7 1 174.98 79.02 29.85 o 5 7 1 489.90 508.15 48.83 o 7 7 1 499.77 477.72 50.49 o 9 7 1 7911.60 8541.49 383.31 o 11 7 1 571.48 405.59 57.60 o 13 7 1 3704.15 3584.05 345.72 o 15 7 1 28.79 48.37 64.18 o 17 7 1 221.85 320.73 89.45 o 19 7 1 1421.50 1316.09 138.55 o 21 7 1 76.98 -8.04 92.31 o 23 7 1 331.35 256.37 133.95 o 25 7 1 0.09 97.97 135.34 o -26 8 1 50.56 -145.01 179.34 o -24 8 1 21.59 60.63 130.47 o -22 8 1 25.68 96.71 100.91 o -20 8 1 1311.39 1439.95 147.89 o -18 8 1 80.47 34.10 69.36 o -16 8 1 70.13 60.61 61.27 o -14 8 1 483.86 428.61 81.68 o -12 8 1 366.18 275.48 49.65 o -10 8 1 696.45 614.90 69.12 o -8 8 1 34.97 59.49 40.49 o -6 8 1 3489.80 2738.38 205.10 o -4 8 1 13.31 -0.12 33.65 o -2 8 1 3429.86 3799.87 170.08 o 0 8 1 3897.38 3502.67 157.65 o 2 8 1 3778.42 3595.76 159.28 o 4 8 1 2400.38 2112.05 125.57 o 6 8 1 109.38 126.16 38.68 o 8 8 1 605.26 759.60 72.30 o 10 8 1 1968.83 1948.91 105.60 o 12 8 1 557.57 615.32 93.27 o 14 8 1 1220.16 1015.81 124.56 o 16 8 1 1346.91 1625.22 151.45 o 18 8 1 84.52 73.27 75.46 o 20 8 1 1.73 29.36 94.93 o 22 8 1 597.10 465.32 158.63 o 24 8 1 66.50 206.40 225.29 o -25 9 1 36.07 -18.38 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