#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:04:59 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181139 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/18/2221818.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_2221818_Fobs loop_ _publ_author_name 'Yeap, Chin Sing' 'Kia, Reza' 'Kargar, Hadi' 'Fun, Hoong-Kun' _publ_section_title ; {6,6'-Dimethoxy-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethylidyne)]diphenolato}nickel(II) 1.78-hydrate ; _journal_coeditor_code SJ2621 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m570 _journal_page_last m571 _journal_volume 65 _journal_year 2009 _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 111.291 _cell_angle_gamma 90.000 _cell_length_a 23.2513 _cell_length_b 9.2709 _cell_length_c 20.8024 _exptl_crystal_F_000 1934.80 _reflns_d_resolution_high 0.6919 _cod_data_source_file sj2621Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hk3_0m in C2/c (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 470.56 _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 4 0 0 22400.10 22015.00 307.14 o 6 0 0 4348.46 4139.16 106.58 o 8 0 0 321.46 108.90 38.39 o 10 0 0 28898.30 28011.39 1043.90 o 12 0 0 4441.32 3724.76 110.39 o 14 0 0 60.20 50.01 56.95 o 16 0 0 3.49 -20.82 49.69 o 18 0 0 461.79 347.79 80.88 o 20 0 0 993.23 1046.72 110.82 o 22 0 0 708.81 555.81 137.13 o 24 0 0 2749.14 2466.37 242.86 o 26 0 0 6060.13 5822.10 375.34 o 28 0 0 1856.09 2009.44 247.61 o 30 0 0 1400.78 1414.79 225.02 o 1 1 0 3768.67 2452.31 201.71 o 3 1 0 94.50 -12.28 12.28 o 5 1 0 29274.22 29985.79 246.58 o 7 1 0 8801.26 8940.47 106.72 o 9 1 0 12515.18 11806.27 138.04 o 11 1 0 37911.22 39980.42 369.91 o 13 1 0 26934.90 26385.17 304.62 o 15 1 0 8046.57 7983.61 162.63 o 17 1 0 3374.55 3263.98 111.04 o 19 1 0 11197.86 10715.50 232.62 o 21 1 0 6575.19 6454.18 248.35 o 23 1 0 8170.88 7689.58 243.08 o 25 1 0 7877.01 7098.91 335.38 o 27 1 0 1453.20 1252.04 147.01 o 29 1 0 4568.85 4540.22 242.47 o 31 1 0 1176.54 1151.82 143.18 o 0 2 0 24175.32 24725.61 556.70 o 2 2 0 3031.78 3115.35 103.72 o 4 2 0 1948.88 2030.58 75.75 o 6 2 0 42700.44 42572.99 425.31 o 8 2 0 10012.80 10693.51 116.84 o 10 2 0 8008.33 8086.86 110.45 o 12 2 0 628.21 640.95 43.01 o 14 2 0 482.54 502.23 46.23 o 16 2 0 378.89 393.76 47.99 o 18 2 0 439.89 441.63 71.26 o 20 2 0 653.01 501.93 84.94 o 22 2 0 1800.10 1265.83 111.12 o 24 2 0 1873.65 1829.08 130.40 o 26 2 0 3951.39 3929.50 185.55 o 28 2 0 5817.65 5821.48 520.20 o 30 2 0 3808.45 4032.30 232.07 o 1 3 0 162.04 105.95 28.58 o 3 3 0 45233.90 45575.00 585.81 o 5 3 0 11158.08 12310.80 209.88 o 7 3 0 13608.03 13578.63 179.03 o 9 3 0 36.15 94.20 30.53 o 11 3 0 4634.02 4479.94 84.23 o 13 3 0 19541.45 19322.83 250.97 o 15 3 0 6786.60 6707.31 134.66 o 17 3 0 6185.15 6233.77 156.62 o 19 3 0 718.91 853.24 79.38 o 21 3 0 2762.89 2769.37 138.66 o 23 3 0 3596.31 3547.30 198.39 o 25 3 0 1179.54 1387.85 141.24 o 27 3 0 1828.42 1889.72 134.59 o 29 3 0 10.19 -29.02 134.87 o 0 4 0 6857.64 6304.16 199.91 o 2 4 0 14324.63 13737.59 205.36 o 4 4 0 4604.31 4474.58 112.63 o 6 4 0 28209.18 28429.65 419.13 o 8 4 0 3116.89 3278.05 87.55 o 10 4 0 1507.76 1467.28 79.18 o 12 4 0 3227.60 3209.91 106.98 o 14 4 0 250.91 178.37 76.82 o 16 4 0 14039.76 14085.03 435.30 o 18 4 0 377.47 309.13 160.08 o 20 4 0 291.41 166.93 114.55 o 22 4 0 20.83 39.96 132.49 o 24 4 0 716.05 337.96 112.47 o 26 4 0 30.36 73.03 102.59 o 28 4 0 91.07 87.35 112.05 o 1 5 0 352.85 277.84 45.83 o 3 5 0 990.32 1202.13 83.94 o 5 5 0 62.64 18.25 31.34 o 7 5 0 2043.41 1912.61 89.99 o 9 5 0 2775.56 2690.96 92.02 o 11 5 0 183.29 113.58 65.49 o 13 5 0 8817.10 8959.36 228.11 o 15 5 0 653.95 836.78 113.33 o 17 5 0 465.46 549.72 131.48 o 19 5 0 5746.96 5556.29 272.56 o 21 5 0 3680.75 3765.97 296.19 o 23 5 0 2860.08 2878.58 397.46 o 25 5 0 713.84 517.82 223.83 o 27 5 0 241.06 586.80 244.76 o 29 5 0 300.48 196.23 186.72 o 0 6 0 1477.63 1443.53 115.10 o 2 6 0 42.34 62.52 27.84 o 4 6 0 6859.20 6934.17 193.97 o 6 6 0 3891.10 3790.88 125.10 o 8 6 0 2775.66 2745.69 113.12 o 10 6 0 3881.32 3774.65 145.31 o 12 6 0 59.75 -8.77 54.74 o 14 6 0 525.19 598.06 186.82 o 16 6 0 118.61 23.47 82.62 o 18 6 0 697.67 375.30 137.93 o 20 6 0 1234.94 982.61 196.64 o 22 6 0 748.11 488.34 163.54 o 24 6 0 411.25 460.74 220.73 o 26 6 0 21.16 328.72 189.81 o 1 7 0 17.48 -24.31 29.23 o 3 7 0 2018.06 1865.12 133.83 o 5 7 0 546.54 526.05 71.79 o 7 7 0 300.80 293.24 60.95 o 9 7 0 9.12 32.95 35.96 o 11 7 0 9.66 61.97 52.85 o 13 7 0 1239.34 1141.07 108.29 o 15 7 0 225.01 87.16 98.20 o 17 7 0 324.77 276.82 134.52 o 19 7 0 720.23 518.88 166.75 o 21 7 0 1036.93 915.03 208.79 o 23 7 0 59.02 -48.72 173.88 o 25 7 0 32.71 14.03 183.63 o 0 8 0 301.27 113.99 92.16 o 2 8 0 66.88 16.89 48.13 o 4 8 0 2354.45 2689.36 135.39 o 6 8 0 30.07 26.52 72.85 o 8 8 0 3.00 33.41 80.30 o 10 8 0 0.05 15.68 51.60 o 12 8 0 789.67 640.23 101.61 o 14 8 0 891.13 684.50 175.18 o 16 8 0 136.20 118.05 131.08 o 18 8 0 131.44 -6.18 114.98 o 20 8 0 0.38 -78.22 125.78 o 22 8 0 72.53 -19.80 133.20 o 24 8 0 268.26 459.84 191.95 o 1 9 0 119.36 32.58 67.47 o 3 9 0 1.24 -6.64 92.95 o 5 9 0 319.96 168.42 93.60 o 7 9 0 2012.63 2019.21 226.09 o 9 9 0 28.00 142.92 120.72 o 11 9 0 231.91 105.41 109.33 o 13 9 0 2.84 -71.12 111.04 o 15 9 0 148.67 122.69 132.07 o 17 9 0 170.02 113.97 118.61 o 19 9 0 204.62 207.19 149.08 o 21 9 0 708.06 730.21 439.92 o 23 9 0 324.46 273.18 152.80 o 0 10 0 2032.29 1938.00 214.27 o 2 10 0 464.40 480.26 112.76 o 4 10 0 1426.19 1383.87 205.63 o 6 10 0 388.04 193.35 130.15 o 8 10 0 658.04 428.48 241.19 o 10 10 0 9.16 -100.45 100.45 o 12 10 0 50.75 117.97 145.46 o 14 10 0 517.21 283.90 166.83 o 16 10 0 1222.51 1111.81 234.44 o 18 10 0 17.71 26.96 145.32 o 20 10 0 148.82 90.40 167.33 o 1 11 0 304.44 527.06 162.82 o 3 11 0 153.03 324.35 144.56 o 5 11 0 2050.26 2220.34 264.26 o 7 11 0 1944.33 1700.94 482.50 o 9 11 0 66.77 -112.43 135.70 o 11 11 0 6.51 -75.14 141.33 o 13 11 0 74.64 222.80 157.97 o 15 11 0 15.99 109.40 160.62 o 17 11 0 95.98 37.61 115.59 o 2 12 0 19.71 143.43 214.07 o 4 12 0 210.46 425.55 173.85 o 6 12 0 2583.54 2298.13 320.40 o 8 12 0 733.86 1012.01 224.37 o 10 12 0 522.91 359.64 183.11 o 12 12 0 22.64 194.35 168.14 o 5 13 0 2485.11 2506.65 312.66 o 7 13 0 1569.69 1470.06 269.95 o -31 1 1 158.05 130.02 90.47 o -29 1 1 9.36 32.15 105.25 o -27 1 1 1496.79 1340.26 149.47 o -25 1 1 435.22 335.19 99.81 o -23 1 1 910.13 817.36 96.08 o -21 1 1 738.50 508.41 79.70 o -19 1 1 28.68 51.01 39.28 o -17 1 1 2561.99 2698.98 227.58 o -15 1 1 201.27 173.11 49.08 o -13 1 1 358.71 408.49 38.45 o -11 1 1 17749.04 20615.79 224.09 o -9 1 1 16404.92 16519.90 173.79 o -7 1 1 6883.52 6961.92 83.57 o -5 1 1 9895.03 9602.91 122.09 o -3 1 1 34364.43 34960.89 394.31 o -1 1 1 3928.27 3610.15 63.30 o 1 1 1 9292.04 9469.90 126.01 o 3 1 1 4325.88 4861.44 66.58 o 5 1 1 97.61 32.09 32.64 o 7 1 1 6597.58 6449.00 88.83 o 9 1 1 10538.57 11224.97 136.16 o 11 1 1 16362.60 17617.83 225.47 o 13 1 1 1376.65 1473.61 68.46 o 15 1 1 174.20 135.91 41.19 o 17 1 1 58.36 28.86 39.89 o 19 1 1 433.96 282.43 56.70 o 21 1 1 636.45 410.96 75.21 o 23 1 1 254.05 173.45 101.18 o 25 1 1 126.83 46.36 81.68 o 27 1 1 83.79 210.49 95.43 o 29 1 1 62.10 46.53 86.37 o -30 2 1 1159.43 929.14 134.15 o -28 2 1 71.29 88.67 100.38 o -26 2 1 39.18 73.79 106.44 o -24 2 1 349.69 327.78 105.74 o -22 2 1 565.83 715.74 90.58 o -20 2 1 2115.82 1991.75 114.10 o -18 2 1 16.19 -1.88 46.14 o -16 2 1 998.29 1009.73 68.86 o -14 2 1 197.73 268.21 38.57 o -12 2 1 1322.57 1651.07 57.50 o -10 2 1 18.89 -2.88 17.89 o -8 2 1 154.49 129.38 18.01 o -6 2 1 10320.58 10477.41 153.04 o -4 2 1 8648.94 9298.98 204.46 o -2 2 1 21315.56 21973.19 253.70 o 0 2 1 16610.48 16895.33 209.30 o 2 2 1 12538.50 12676.15 165.65 o 4 2 1 9183.27 8922.43 120.14 o 6 2 1 13270.53 13445.82 154.20 o 8 2 1 7673.95 8392.46 107.63 o 10 2 1 99.11 187.41 25.89 o 12 2 1 3457.22 3324.67 84.60 o 14 2 1 2216.96 2387.68 83.56 o 16 2 1 533.93 543.45 57.62 o 18 2 1 1182.44 1267.87 90.37 o 20 2 1 4462.75 4514.51 175.21 o 22 2 1 121.68 59.98 60.84 o 24 2 1 1541.86 1713.74 154.58 o 26 2 1 622.52 644.65 151.31 o 28 2 1 27.65 33.80 88.62 o 30 2 1 1835.94 1899.33 173.12 o -29 3 1 195.59 292.81 164.36 o -27 3 1 633.34 806.27 101.06 o -25 3 1 585.08 587.29 91.19 o -23 3 1 1394.95 1464.83 111.54 o -21 3 1 186.14 141.76 66.16 o -19 3 1 51.37 81.45 72.63 o -17 3 1 162.90 129.62 48.32 o -15 3 1 78.98 34.66 39.24 o -13 3 1 870.81 862.83 44.60 o -11 3 1 933.79 884.54 47.15 o -9 3 1 14188.30 13891.24 198.54 o -7 3 1 1278.51 1494.15 66.73 o -5 3 1 456.96 591.68 43.12 o -3 3 1 25949.14 26339.33 314.43 o -1 3 1 82.79 56.59 23.19 o 1 3 1 7462.02 7235.43 126.86 o 3 3 1 28920.70 28894.80 338.82 o 5 3 1 7629.07 8007.82 118.83 o 7 3 1 12840.15 13276.26 180.77 o 9 3 1 9834.00 10660.74 165.34 o 11 3 1 1683.10 1666.37 56.74 o 13 3 1 4140.34 3764.76 96.08 o 15 3 1 54.14 -3.75 51.46 o 17 3 1 10046.94 9611.17 198.97 o 19 3 1 1385.29 1163.89 91.22 o 21 3 1 506.95 521.92 81.53 o 23 3 1 64.43 119.63 66.35 o 25 3 1 42.43 156.89 68.73 o 27 3 1 163.90 184.86 77.44 o 29 3 1 372.26 558.26 199.09 o -30 4 1 430.39 488.56 190.05 o -28 4 1 32.25 26.92 105.79 o -26 4 1 1600.11 1615.98 261.88 o -24 4 1 2321.82 2383.86 209.38 o -22 4 1 8608.25 7977.85 584.54 o -20 4 1 3435.32 3570.00 305.87 o -18 4 1 1167.56 1233.01 188.48 o -16 4 1 23042.63 22740.12 482.21 o -14 4 1 14888.83 14667.32 327.33 o -12 4 1 1419.02 1267.24 89.98 o -10 4 1 4494.00 4407.72 116.64 o -8 4 1 235.59 292.81 34.10 o -6 4 1 3408.46 3553.53 107.38 o -4 4 1 635.56 518.60 43.59 o -2 4 1 3657.38 3844.83 88.62 o 0 4 1 11838.60 11707.68 172.02 o 2 4 1 548.69 533.26 41.49 o 4 4 1 16336.28 16848.40 239.91 o 6 4 1 1964.71 2095.71 74.57 o 8 4 1 492.31 796.34 50.42 o 10 4 1 5285.19 4853.12 120.42 o 12 4 1 9952.75 9642.50 219.20 o 14 4 1 12501.43 12725.26 330.00 o 16 4 1 3773.53 3778.45 194.65 o 18 4 1 3826.20 3841.76 221.96 o 20 4 1 1839.37 1338.68 268.07 o 22 4 1 1587.91 1393.38 278.30 o 24 4 1 3985.81 4020.55 261.57 o 26 4 1 1746.16 1583.95 198.43 o 28 4 1 40.00 113.89 112.92 o -29 5 1 448.09 777.80 263.07 o -27 5 1 90.02 19.50 164.60 o -25 5 1 764.79 705.49 254.75 o -23 5 1 379.43 305.92 147.71 o -21 5 1 1054.64 943.96 181.53 o -19 5 1 1355.13 1267.75 160.63 o -17 5 1 1844.14 2084.35 176.95 o -15 5 1 2377.42 2574.67 210.15 o -13 5 1 1594.73 1804.68 164.25 o -11 5 1 4742.13 4565.69 138.54 o -9 5 1 8193.03 7805.17 144.80 o -7 5 1 24898.33 25272.13 389.94 o -5 5 1 3389.35 3189.31 90.58 o -3 5 1 13585.94 13291.58 200.95 o -1 5 1 2090.45 2052.12 79.82 o 1 5 1 17644.14 16904.65 259.68 o 3 5 1 10347.28 10303.85 174.13 o 5 5 1 19653.06 21434.77 286.87 o 7 5 1 13399.68 12994.64 187.80 o 9 5 1 6471.68 6206.86 136.43 o 11 5 1 4208.95 4225.96 127.22 o 13 5 1 16223.66 15731.24 382.47 o 15 5 1 2840.20 3282.85 334.94 o 17 5 1 686.40 713.56 131.04 o 19 5 1 378.03 191.40 120.21 o 21 5 1 33.32 -3.57 146.05 o 23 5 1 7.30 8.33 171.26 o 25 5 1 27.77 142.72 181.96 o 27 5 1 191.79 425.53 211.22 o -28 6 1 617.64 330.39 234.05 o -26 6 1 103.15 43.29 172.21 o -24 6 1 798.83 611.07 179.88 o -22 6 1 5577.71 5761.61 371.07 o -20 6 1 9072.59 8713.38 451.22 o -18 6 1 3346.12 3413.77 376.29 o -16 6 1 4088.69 4472.16 303.93 o -14 6 1 14666.89 14663.69 328.40 o -12 6 1 11929.51 12377.18 269.36 o -10 6 1 15925.79 16450.87 302.24 o -8 6 1 18257.29 18666.93 332.42 o -6 6 1 293.83 206.54 50.61 o -4 6 1 110.11 145.34 45.66 o -2 6 1 1362.26 1275.09 69.10 o 0 6 1 15853.43 15293.89 248.28 o 2 6 1 9.02 19.13 33.02 o 4 6 1 9619.71 9385.37 167.90 o 6 6 1 257.88 190.87 53.31 o 8 6 1 4074.71 3731.21 104.84 o 10 6 1 2869.63 3136.44 128.16 o 12 6 1 5090.04 5498.45 281.60 o 14 6 1 16999.81 16447.44 455.18 o 16 6 1 3084.39 2954.46 329.49 o 18 6 1 9482.29 9275.78 432.16 o 20 6 1 3368.80 3355.83 294.64 o 22 6 1 301.95 286.38 193.86 o 24 6 1 2192.15 1921.67 370.11 o 26 6 1 2510.19 2765.84 426.25 o -27 7 1 2320.01 1890.04 379.86 o -25 7 1 1052.10 1208.67 241.39 o -23 7 1 2478.75 3223.98 903.87 o -21 7 1 1019.68 692.29 178.49 o -19 7 1 2732.25 2502.55 270.44 o -17 7 1 204.45 29.61 116.28 o -15 7 1 1857.73 2171.66 236.64 o -13 7 1 118.74 -16.02 56.77 o -11 7 1 1378.91 1484.66 206.00 o -9 7 1 12197.45 11529.96 286.98 o -7 7 1 7920.50 7755.90 205.37 o -5 7 1 7889.43 8015.87 205.98 o -3 7 1 11767.62 11238.67 231.91 o -1 7 1 14110.82 14348.22 337.82 o 1 7 1 6877.87 6615.09 219.45 o 3 7 1 7254.84 7080.52 182.88 o 5 7 1 9292.50 9514.81 235.22 o 7 7 1 13828.68 13313.16 289.77 o 9 7 1 4632.08 4413.00 243.06 o 11 7 1 6630.76 6969.10 197.05 o 13 7 1 171.22 195.99 72.82 o 15 7 1 353.14 456.57 116.96 o 17 7 1 11.67 -61.62 123.09 o 19 7 1 43.57 -25.73 114.26 o 21 7 1 0.58 22.60 131.24 o 23 7 1 2138.68 2145.97 401.03 o 25 7 1 2000.64 1758.02 364.16 o -24 8 1 330.20 105.48 154.42 o -22 8 1 3097.39 3264.45 332.94 o -20 8 1 9971.84 11096.54 535.26 o -18 8 1 3665.93 4204.51 378.44 o -16 8 1 7147.33 6846.61 392.80 o -14 8 1 4208.01 4276.98 365.83 o -12 8 1 997.01 1046.11 111.91 o -10 8 1 8134.43 7983.62 485.38 o -8 8 1 4132.69 4756.56 299.47 o -6 8 1 2152.71 2567.32 154.38 o -4 8 1 71.05 68.37 66.83 o -2 8 1 3.88 107.71 61.21 o 0 8 1 7403.21 7089.62 231.76 o 2 8 1 5244.65 5381.39 166.84 o 4 8 1 4649.87 5065.41 235.40 o 6 8 1 843.07 841.80 113.35 o 8 8 1 7745.10 9535.55 676.31 o 10 8 1 3178.60 3485.31 165.16 o 12 8 1 1151.75 912.10 185.29 o 14 8 1 3993.87 3805.76 311.87 o 16 8 1 9384.67 8401.84 436.71 o 18 8 1 7460.26 7889.00 443.65 o 20 8 1 6897.23 6838.40 423.23 o 22 8 1 749.43 659.88 385.10 o 24 8 1 317.11 228.11 203.61 o -23 9 1 345.26 130.49 312.19 o -21 9 1 494.19 311.14 177.64 o -19 9 1 77.22 109.24 142.36 o -17 9 1 580.78 902.43 197.77 o -15 9 1 2400.33 2774.06 297.06 o -13 9 1 363.50 351.43 143.78 o -11 9 1 1065.57 798.34 129.94 o -9 9 1 7260.95 7135.08 392.82 o -7 9 1 6277.21 6706.49 366.73 o -5 9 1 6685.01 8990.68 1829.74 o -3 9 1 12188.00 14048.19 896.17 o -1 9 1 12329.95 14516.11 923.36 o 1 9 1 5825.19 5665.51 305.99 o 3 9 1 12226.66 14347.76 775.02 o 5 9 1 11423.44 13565.41 1226.86 o 7 9 1 3968.24 4592.60 260.36 o 9 9 1 1080.69 864.19 180.87 o 11 9 1 782.57 1176.52 443.49 o 13 9 1 4755.64 5040.07 363.79 o 15 9 1 1756.44 1555.74 505.69 o 17 9 1 74.56 -7.52 145.93 o 19 9 1 22.83 -60.22 127.72 o 21 9 1 409.76 370.76 340.26 o -20 10 1 3231.66 3263.51 351.12 o -18 10 1 2105.73 2063.67 426.01 o -16 10 1 6193.72 7018.04 444.78 o -14 10 1 3880.71 4178.94 362.40 o -12 10 1 3571.74 3757.03 338.02 o -10 10 1 3252.14 3566.47 319.55 o -8 10 1 1520.03 1816.03 239.76 o -6 10 1 1625.59 1339.93 213.45 o -4 10 1 916.70 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