#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/39/2203974.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_2203974_Fobs loop_ _publ_author_name 'Amini, Mostafa M.' 'Mahmoodi, Ayoob' 'Mirzaee, Mehdi' 'Ng, Seik Weng' _publ_section_title ; Di-\m-isopropoxy-bis[(8-hydroxyquinolinolato)diisopropoxyzirconium(IV)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1053 _journal_page_last m1054 _journal_volume 60 _journal_year 2004 _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 105.518 _cell_angle_gamma 90.000 _cell_length_a 19.8511 _cell_length_b 12.8895 _cell_length_c 16.3006 _exptl_crystal_F_000 1712.00 _reflns_d_resolution_high 0.7973 _[local]_cod_data_source_file bt6481Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 454.35 _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 206431.73 208850.09 4729.48 o 4 0 0 5906.90 6375.97 100.44 o 6 0 0 1160.07 1348.03 40.86 o 8 0 0 31.42 131.09 33.07 o 10 0 0 6605.01 5838.98 112.45 o 12 0 0 4479.98 4299.77 105.09 o 14 0 0 6930.69 7219.36 163.56 o 16 0 0 7914.41 7674.50 179.21 o 18 0 0 5779.02 5346.60 157.65 o 20 0 0 72.85 126.65 81.71 o 22 0 0 56.67 167.44 164.35 o 1 1 0 11575.52 10731.16 404.53 o 3 1 0 475.78 625.43 16.08 o 5 1 0 2322.68 2361.96 38.71 o 7 1 0 2241.05 2492.92 42.80 o 9 1 0 2320.37 2432.33 46.91 o 11 1 0 6271.51 6021.11 85.62 o 13 1 0 9495.09 9338.80 129.04 o 15 1 0 3250.74 3379.26 79.34 o 17 1 0 7262.23 7405.89 136.54 o 19 1 0 2368.43 2279.44 83.36 o 21 1 0 987.00 854.57 76.94 o 23 1 0 1751.86 1844.90 99.49 o 0 2 0 8118.78 8786.21 248.07 o 2 2 0 1335.74 1116.70 21.21 o 4 2 0 20595.11 21425.48 270.57 o 6 2 0 3183.04 3748.17 86.46 o 8 2 0 567.28 642.77 32.03 o 10 2 0 19.18 -13.70 28.05 o 12 2 0 1251.45 1134.57 43.94 o 14 2 0 90.36 36.51 36.29 o 16 2 0 1085.93 1041.57 56.99 o 18 2 0 164.79 91.97 59.59 o 20 2 0 123.36 120.39 57.42 o 22 2 0 300.49 266.87 74.33 o 1 3 0 32149.04 33324.72 416.22 o 3 3 0 123055.04 121924.64 1188.01 o 5 3 0 7016.66 7015.78 81.67 o 7 3 0 5183.56 5746.53 79.25 o 9 3 0 10336.57 10455.40 124.09 o 11 3 0 5573.71 5513.74 83.53 o 13 3 0 5094.30 4728.40 86.41 o 15 3 0 470.99 444.06 45.76 o 17 3 0 3400.76 3547.98 93.61 o 19 3 0 6048.42 6230.83 216.29 o 21 3 0 4129.55 4213.11 123.41 o 23 3 0 2756.24 2860.19 122.46 o 0 4 0 2518.14 2997.81 131.17 o 2 4 0 3598.07 3440.28 43.98 o 4 4 0 97820.63 96846.19 981.05 o 6 4 0 69564.04 69887.14 700.19 o 8 4 0 31554.55 30234.63 292.89 o 10 4 0 15905.22 15261.15 181.31 o 12 4 0 5779.74 5525.63 91.20 o 14 4 0 7440.80 7234.01 118.37 o 16 4 0 19.05 11.89 44.05 o 18 4 0 64.75 64.62 53.98 o 20 4 0 183.50 125.38 63.60 o 22 4 0 6.09 31.38 76.10 o 1 5 0 5389.01 5396.33 82.34 o 3 5 0 258.14 242.44 17.32 o 5 5 0 3621.22 4099.59 59.20 o 7 5 0 1316.93 1518.71 39.15 o 9 5 0 3317.25 3249.67 60.79 o 11 5 0 7102.80 6973.17 109.52 o 13 5 0 10305.31 9940.19 147.55 o 15 5 0 1441.92 1364.06 58.55 o 17 5 0 1407.83 1394.92 66.40 o 19 5 0 451.38 445.61 63.58 o 21 5 0 412.55 372.11 77.21 o 0 6 0 362.82 586.47 101.56 o 2 6 0 13544.11 13618.53 153.98 o 4 6 0 5167.95 5669.30 63.91 o 6 6 0 580.35 476.37 31.83 o 8 6 0 7778.61 7682.81 107.58 o 10 6 0 7309.44 7325.06 110.80 o 12 6 0 810.42 689.60 43.91 o 14 6 0 426.85 473.05 46.39 o 16 6 0 652.92 585.98 56.90 o 18 6 0 200.39 213.79 72.71 o 20 6 0 25.30 -23.77 83.70 o 22 6 0 103.10 148.54 121.44 o 1 7 0 2146.28 2065.75 54.64 o 3 7 0 47.04 17.38 25.40 o 5 7 0 2966.95 3379.62 59.40 o 7 7 0 15695.32 16217.22 229.63 o 9 7 0 8677.20 8389.18 142.33 o 11 7 0 4.08 -8.74 44.10 o 13 7 0 4042.78 3798.36 122.19 o 15 7 0 11895.83 11520.91 208.11 o 17 7 0 6057.32 5961.57 157.53 o 19 7 0 2431.18 2280.44 113.20 o 21 7 0 2229.24 2274.92 138.69 o 0 8 0 5322.72 5119.38 239.43 o 2 8 0 7727.66 7810.26 133.65 o 4 8 0 19178.66 18290.84 274.28 o 6 8 0 5878.23 5030.36 104.79 o 8 8 0 12849.87 11970.26 233.29 o 10 8 0 16863.20 16288.81 244.73 o 12 8 0 1201.55 1024.66 64.37 o 14 8 0 1727.03 1576.57 76.64 o 16 8 0 175.47 125.15 67.26 o 18 8 0 30.38 -33.48 81.14 o 20 8 0 46.42 234.13 98.78 o 1 9 0 609.05 633.43 78.32 o 3 9 0 2678.52 2672.77 81.93 o 5 9 0 614.53 591.11 43.98 o 7 9 0 6316.69 5629.61 131.32 o 9 9 0 1270.01 1084.43 74.71 o 11 9 0 2585.94 2308.47 104.94 o 13 9 0 0.73 -53.68 80.98 o 15 9 0 15.35 13.58 87.75 o 17 9 0 571.24 527.18 120.96 o 19 9 0 62.06 37.48 135.68 o 0 10 0 5514.74 5904.22 281.13 o 2 10 0 6633.42 6626.74 149.27 o 4 10 0 7918.74 7855.10 187.53 o 6 10 0 6566.52 6092.02 198.28 o 8 10 0 158.63 101.10 66.97 o 10 10 0 1.84 -34.49 65.38 o 12 10 0 2494.88 2380.12 113.56 o 14 10 0 1919.15 1807.63 116.68 o 16 10 0 805.09 825.20 113.53 o 18 10 0 104.80 -6.81 137.37 o 1 11 0 6.72 60.38 69.69 o 3 11 0 447.49 599.51 92.88 o 5 11 0 294.37 276.19 62.64 o 7 11 0 230.47 143.20 65.34 o 9 11 0 2386.82 2117.03 104.76 o 11 11 0 4940.02 4545.15 153.75 o 13 11 0 4639.69 4351.43 154.95 o 15 11 0 1916.67 1820.02 130.84 o 17 11 0 2391.08 2321.28 158.47 o 0 12 0 2832.43 3132.65 245.48 o 2 12 0 2491.16 2488.07 255.09 o 4 12 0 7358.17 7193.09 274.76 o 6 12 0 2990.19 2580.94 119.15 o 8 12 0 468.22 529.86 121.46 o 10 12 0 386.27 466.82 92.84 o 12 12 0 48.08 6.81 93.91 o 14 12 0 1019.38 949.82 164.28 o 16 12 0 47.25 19.69 172.72 o 1 13 0 35.40 5.13 76.09 o 3 13 0 276.46 250.87 110.63 o 5 13 0 499.34 550.87 118.69 o 7 13 0 593.70 403.81 113.82 o 9 13 0 271.91 337.26 89.15 o 11 13 0 43.62 68.97 116.50 o 13 13 0 192.52 250.18 132.17 o 2 14 0 2924.69 2928.33 188.11 o 4 14 0 375.35 234.58 114.13 o 6 14 0 2144.81 1935.83 119.20 o 8 14 0 2297.61 2235.98 260.06 o 10 14 0 1450.45 1513.73 172.69 o 1 15 0 572.35 657.77 112.08 o 3 15 0 181.65 191.89 137.22 o 5 15 0 450.92 429.80 171.36 o 7 15 0 435.76 575.94 130.84 o 2 16 0 318.45 365.19 148.24 o -23 1 1 506.25 733.44 90.72 o -21 1 1 96.81 39.74 68.10 o -19 1 1 3.14 -15.52 59.70 o -17 1 1 4568.94 4596.68 104.58 o -15 1 1 362.36 384.46 43.11 o -13 1 1 12.82 -33.05 33.05 o -11 1 1 1098.41 1076.06 38.22 o -9 1 1 1002.98 878.41 32.23 o -7 1 1 3551.60 3127.99 47.69 o -5 1 1 91.85 101.79 21.35 o -3 1 1 42460.00 45509.36 429.57 o -1 1 1 64208.13 64860.07 824.44 o 1 1 1 92267.45 93421.01 1119.57 o 3 1 1 73381.81 74722.27 789.25 o 5 1 1 45739.86 44671.46 451.96 o 7 1 1 30370.81 29207.63 281.72 o 9 1 1 4499.12 3960.31 64.34 o 11 1 1 5042.61 4817.40 75.73 o 13 1 1 2707.60 2543.61 64.40 o 15 1 1 7619.09 6899.50 118.31 o 17 1 1 3810.98 3805.99 98.11 o 19 1 1 395.35 417.55 58.60 o 21 1 1 1311.34 1407.13 92.91 o 23 1 1 260.21 191.25 76.05 o -24 2 1 1250.53 1205.93 140.15 o -22 2 1 2803.07 2703.02 109.50 o -20 2 1 8246.62 8224.18 158.07 o -18 2 1 3695.28 3490.01 100.11 o -16 2 1 13855.16 13703.40 200.21 o -14 2 1 16476.95 16355.16 199.81 o -12 2 1 18061.70 17629.91 198.50 o -10 2 1 35354.50 32868.34 321.65 o -8 2 1 25225.44 22699.27 224.38 o -6 2 1 12335.58 12366.62 131.39 o -4 2 1 4058.63 4133.57 54.55 o -2 2 1 50413.07 50876.41 521.59 o 0 2 1 12979.39 12668.88 144.39 o 2 2 1 3879.06 4167.82 62.74 o 4 2 1 4773.76 5553.71 69.25 o 6 2 1 220.01 245.53 23.65 o 8 2 1 2503.82 2692.45 51.91 o 10 2 1 15843.18 15907.19 172.16 o 12 2 1 1386.35 1330.57 47.71 o 14 2 1 3671.20 3657.89 82.92 o 16 2 1 6220.64 5965.82 118.62 o 18 2 1 4538.94 4662.84 110.52 o 20 2 1 4067.30 4222.67 114.17 o 22 2 1 1983.68 2119.01 107.16 o -23 3 1 300.45 133.06 92.03 o -21 3 1 60.12 76.57 67.75 o -19 3 1 1690.65 1572.34 79.92 o -17 3 1 25.51 -27.51 42.82 o -15 3 1 2725.69 2598.00 77.23 o -13 3 1 1001.63 1044.85 45.73 o -11 3 1 104.68 24.63 26.73 o -9 3 1 771.64 835.87 35.16 o -7 3 1 315.85 125.07 22.33 o -5 3 1 7747.97 7089.37 82.09 o -3 3 1 130339.86 127637.02 1318.27 o -1 3 1 2828.57 2807.59 41.95 o 1 3 1 21429.19 20211.44 215.41 o 3 3 1 79237.50 78577.68 796.57 o 5 3 1 155.73 156.09 20.38 o 7 3 1 9734.20 9562.89 111.64 o 9 3 1 9331.07 8643.08 108.41 o 11 3 1 8518.61 8192.81 110.24 o 13 3 1 4572.08 4671.65 87.90 o 15 3 1 1061.09 1120.77 55.28 o 17 3 1 372.11 535.04 53.10 o 19 3 1 385.24 344.14 59.45 o 21 3 1 10.20 47.77 66.83 o 23 3 1 3.28 78.36 112.19 o -22 4 1 1070.82 988.49 93.59 o -20 4 1 1580.69 1434.69 83.27 o -18 4 1 2538.56 2554.46 93.75 o -16 4 1 696.61 760.17 66.25 o -14 4 1 1838.12 1904.29 59.15 o -12 4 1 1410.51 1348.87 49.01 o -10 4 1 162.84 130.64 34.89 o -8 4 1 590.80 730.39 30.89 o -6 4 1 15606.84 16683.34 174.94 o -4 4 1 46725.80 47162.39 464.06 o -2 4 1 14326.64 14260.48 139.77 o 0 4 1 178.69 185.15 17.20 o 2 4 1 331.76 444.65 16.37 o 4 4 1 1232.12 1369.39 32.49 o 6 4 1 4337.95 4562.37 67.36 o 8 4 1 870.83 1053.97 35.90 o 10 4 1 71.75 83.02 32.66 o 12 4 1 473.03 413.18 41.23 o 14 4 1 44.85 68.23 41.72 o 16 4 1 12.32 -45.30 45.30 o 18 4 1 32.43 -44.67 56.10 o 20 4 1 7.83 -34.28 61.54 o 22 4 1 191.66 122.33 69.88 o -23 5 1 507.11 360.41 200.89 o -21 5 1 109.48 46.90 73.69 o -19 5 1 60.90 63.25 62.11 o -17 5 1 803.66 814.35 59.56 o -15 5 1 1237.00 1160.92 58.46 o -13 5 1 2864.64 2822.36 70.12 o -11 5 1 6826.73 6871.72 107.95 o -9 5 1 15974.08 16330.75 187.96 o -7 5 1 65793.36 65120.68 633.37 o -5 5 1 17375.96 15812.34 174.25 o -3 5 1 4693.22 3778.92 46.13 o -1 5 1 4719.31 4194.10 58.74 o 1 5 1 11765.65 10518.69 129.93 o 3 5 1 7162.00 6374.91 71.66 o 5 5 1 29243.13 30060.42 289.23 o 7 5 1 63055.31 63397.53 641.80 o 9 5 1 29460.98 28322.35 306.77 o 11 5 1 17057.29 16772.24 214.09 o 13 5 1 4375.13 4245.25 88.74 o 15 5 1 1972.05 2012.15 70.58 o 17 5 1 1899.82 1990.17 76.54 o 19 5 1 918.99 1004.24 71.29 o 21 5 1 811.71 813.19 79.54 o -22 6 1 1719.26 1409.44 125.36 o -20 6 1 3032.90 2918.62 131.29 o -18 6 1 3682.83 3588.07 123.14 o -16 6 1 11025.25 10937.74 170.75 o -14 6 1 3732.79 3667.98 83.68 o -12 6 1 9254.44 8809.83 132.79 o -10 6 1 13710.94 13161.29 171.19 o -8 6 1 8706.48 8225.80 112.68 o -6 6 1 43665.46 42625.19 427.46 o -4 6 1 5712.14 5552.59 70.02 o -2 6 1 174.86 134.52 16.10 o 0 6 1 1072.26 1057.59 38.80 o 2 6 1 3715.39 4112.15 53.86 o 4 6 1 31.62 93.88 20.09 o 6 6 1 197.50 198.08 26.68 o 8 6 1 117.37 54.87 29.27 o 10 6 1 5772.46 5330.52 91.01 o 12 6 1 3461.51 3531.38 78.45 o 14 6 1 6242.49 6077.13 112.78 o 16 6 1 2845.98 2820.71 85.54 o 18 6 1 1215.46 1184.40 87.49 o 20 6 1 3558.89 3713.27 152.81 o -21 7 1 3.72 14.36 127.54 o -19 7 1 442.75 295.26 87.56 o -17 7 1 278.75 170.46 77.41 o -15 7 1 1623.26 1302.48 78.49 o -13 7 1 81.07 91.66 50.36 o -11 7 1 392.97 363.50 51.52 o -9 7 1 543.55 526.59 46.43 o -7 7 1 11683.32 11649.62 163.75 o -5 7 1 2181.28 2400.94 49.64 o -3 7 1 1299.07 1461.31 32.08 o -1 7 1 68.01 121.69 28.79 o 1 7 1 128.70 113.46 19.90 o 3 7 1 658.34 579.16 25.59 o 5 7 1 2020.45 2011.55 45.38 o 7 7 1 5948.27 6150.62 109.22 o 9 7 1 963.49 1035.66 55.68 o 11 7 1 1726.08 1663.04 70.14 o 13 7 1 30.36 -19.14 51.81 o 15 7 1 736.24 726.55 69.26 o 17 7 1 366.86 350.62 77.70 o 19 7 1 6.95 12.72 112.41 o 21 7 1 56.69 -5.16 127.09 o -20 8 1 349.44 370.84 95.77 o -18 8 1 1354.45 1343.65 97.18 o -16 8 1 3018.81 3150.52 108.63 o -14 8 1 5404.65 5014.59 124.10 o -12 8 1 4086.18 3822.90 99.73 o -10 8 1 2257.52 2195.66 72.73 o -8 8 1 719.47 731.39 62.99 o -6 8 1 17.17 7.79 40.41 o -4 8 1 680.43 713.92 42.90 o -2 8 1 397.88 424.03 35.17 o 0 8 1 1311.67 1479.67 119.06 o 2 8 1 875.61 914.58 46.40 o 4 8 1 323.89 333.68 30.86 o 6 8 1 930.27 1038.90 49.40 o 8 8 1 137.19 104.67 42.13 o 10 8 1 44.17 -21.01 45.18 o 12 8 1 2001.91 1784.80 74.76 o 14 8 1 1567.95 1430.48 102.82 o 16 8 1 534.27 433.11 69.61 o 18 8 1 311.98 353.70 97.66 o 20 8 1 381.60 456.88 97.50 o -19 9 1 173.83 247.18 142.93 o -17 9 1 13.38 -2.47 115.03 o -15 9 1 1.22 -34.14 88.27 o -13 9 1 2414.99 2344.50 114.47 o -11 9 1 2471.37 2372.14 103.77 o -9 9 1 651.09 810.29 68.95 o -7 9 1 7434.22 7574.95 145.70 o -5 9 1 9505.23 9074.13 153.94 o -3 9 1 12762.76 12057.10 220.90 o -1 9 1 17296.03 15198.24 356.98 o 1 9 1 18809.83 17957.54 291.59 o 3 9 1 10120.48 10046.66 217.19 o 5 9 1 10915.88 10657.44 163.72 o 7 9 1 10491.53 9863.95 237.25 o 9 9 1 5454.37 4988.59 142.51 o 11 9 1 10576.05 10110.72 227.07 o 13 9 1 6203.64 5933.78 172.66 o 15 9 1 2901.55 2939.04 140.42 o 17 9 1 1714.51 1907.29 156.53 o 19 9 1 510.09 390.51 153.92 o -18 10 1 1821.92 1771.99 151.40 o -16 10 1 2022.31 1838.18 134.14 o -14 10 1 1464.17 1725.64 113.93 o -12 10 1 6020.42 5938.62 208.19 o -10 10 1 2008.97 1777.50 85.26 o -8 10 1 609.49 530.89 60.66 o -6 10 1 9679.02 8756.99 185.16 o -4 10 1 7365.65 6625.98 196.35 o -2 10 1 8694.00 8032.04 167.72 o 0 10 1 12.70 -30.88 80.80 o 2 10 1 415.77 399.77 50.19 o 4 10 1 394.85 374.31 65.67 o 6 10 1 2344.28 2386.44 122.23 o 8 10 1 141.78 117.15 56.64 o 10 10 1 193.80 70.88 71.63 o 12 10 1 511.49 542.26 87.34 o 14 10 1 900.66 959.88 108.58 o 16 10 1 1598.62 1223.50 127.90 o 18 10 1 1719.84 1750.78 213.00 o -17 11 1 83.48 98.74 121.80 o -15 11 1 547.59 640.46 114.33 o -13 11 1 244.64 91.19 91.97 o -11 11 1 0.86 40.70 85.14 o -9 11 1 537.85 331.58 77.07 o -7 11 1 425.35 315.08 67.37 o -5 11 1 546.41 492.94 61.26 o -3 11 1 158.45 217.28 134.62 o -1 11 1 501.86 393.69 105.42 o 1 11 1 911.07 1001.51 139.03 o 3 11 1 161.72 43.17 85.59 o 5 11 1 84.55 215.31 73.99 o 7 11 1 170.93 198.00 65.19 o 9 11 1 435.39 428.42 78.94 o 11 11 1 56.95 -46.07 85.41 o 13 11 1 0.03 -88.25 88.25 o 15 11 1 38.88 1.90 106.84 o 17 11 1 9.27 -54.06 166.66 o -16 12 1 1049.60 1065.21 187.55 o -14 12 1 3545.92 3261.31 159.92 o -12 12 1 1615.02 1498.84 118.34 o -10 12 1 2508.08 2451.39 125.17 o -8 12 1 7512.43 7403.98 186.23 o -6 12 1 462.06 392.71 80.23 o -4 12 1 69.51 181.48 105.67 o -2 12 1 40.90 90.74 80.23 o 0 12 1 121.75 297.79 70.09 o 2 12 1 492.68 435.83 98.12 o 4 12 1 1662.05 1585.81 131.73 o 6 12 1 68.43 76.80 65.53 o 8 12 1 495.92 599.80 92.71 o 10 12 1 33.03 72.40 94.73 o 12 12 1 274.06 236.34 111.44 o 14 12 1 272.88 208.00 130.84 o -13 13 1 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