#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223068.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_2223068_Fobs loop_ _publ_author_name 'Lee, See Mun' 'Lo, Kong Mun' 'Ng, Seik Weng' _publ_section_title ; Dichlorido{\m~3~-6,6'-diethoxy-2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}octamethyldi-\m~3~-oxido-tetratin(IV) ; _journal_coeditor_code HB5035 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1103 _journal_page_last m1104 _journal_volume 65 _journal_year 2009 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 9.8723 _cell_length_b 9.8723 _cell_length_c 38.0217 _exptl_crystal_F_000 2040.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file hb5035Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P43212' _shelx_refln_list_code 4 _shelx_f_calc_maximum 580.82 _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' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -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 1 0 74412.78 72734.30 330.94 o 0 2 0 13.96 27.14 5.09 o 1 2 0 24855.00 23986.06 80.93 o 2 2 0 16038.00 16263.59 85.80 o 1 3 0 21899.20 21817.20 78.98 o 2 3 0 41954.26 43385.41 151.86 o 3 3 0 484.25 585.08 15.15 o 0 4 0 8859.25 9215.10 68.54 o 1 4 0 7957.93 8838.69 41.09 o 2 4 0 33.96 93.54 11.53 o 3 4 0 17269.86 17861.44 76.78 o 4 4 0 4556.27 4526.50 48.60 o 1 5 0 2655.61 2589.49 21.80 o 2 5 0 1512.83 1840.46 19.57 o 3 5 0 3125.67 3485.27 43.07 o 4 5 0 21044.47 20829.63 96.44 o 5 5 0 6170.92 5974.18 61.59 o 0 6 0 109062.58 102884.26 543.36 o 1 6 0 671.71 683.64 17.24 o 2 6 0 493.13 652.38 14.46 o 3 6 0 3558.96 3708.62 40.48 o 4 6 0 2911.88 3172.11 32.66 o 5 6 0 379.67 325.84 14.86 o 6 6 0 14198.78 13269.64 115.44 o 1 7 0 16404.68 15954.45 88.49 o 2 7 0 12.55 72.13 12.45 o 3 7 0 5708.08 5749.70 49.67 o 4 7 0 1001.69 1158.42 26.23 o 5 7 0 74.26 89.17 15.47 o 6 7 0 686.12 1036.23 29.09 o 7 7 0 5913.78 5420.84 99.86 o 0 8 0 1248.49 1256.37 37.25 o 1 8 0 3477.23 3580.10 41.93 o 2 8 0 51.36 258.73 32.58 o 3 8 0 3870.36 4041.56 60.30 o 4 8 0 204.26 187.31 19.11 o 5 8 0 76.77 164.50 19.83 o 6 8 0 173.38 225.70 24.61 o 7 8 0 156.75 205.94 30.82 o 8 8 0 2796.28 3091.33 169.02 o 1 9 0 4757.74 4600.32 57.82 o 2 9 0 19400.50 18153.66 126.88 o 3 9 0 2556.56 2455.55 47.24 o 4 9 0 5046.31 5163.07 67.22 o 5 9 0 2274.61 2300.93 48.21 o 6 9 0 1750.11 1710.47 52.00 o 7 9 0 69.37 30.25 28.51 o 8 9 0 3735.97 3272.83 87.94 o 9 9 0 1644.72 1903.87 117.09 o 0 10 0 10653.52 10313.25 171.83 o 1 10 0 5783.12 5772.67 84.59 o 2 10 0 5.46 -12.25 21.55 o 3 10 0 0.61 -30.74 21.05 o 4 10 0 519.93 521.38 36.37 o 5 10 0 10855.19 10555.87 135.32 o 6 10 0 1766.80 1941.67 63.53 o 7 10 0 239.06 246.68 41.90 o 8 10 0 27.65 49.30 35.97 o 1 11 0 46.92 12.99 26.54 o 2 11 0 829.79 929.51 46.42 o 3 11 0 1277.65 1385.93 56.82 o 4 11 0 3463.32 3318.99 72.20 o 5 11 0 302.85 186.45 35.04 o 6 11 0 5.33 17.81 32.63 o 0 12 0 512.83 582.29 61.52 o 1 12 0 133.95 152.14 34.92 o 2 12 0 603.39 611.30 47.46 o 3 12 0 193.46 299.24 38.61 o 4 12 0 885.90 860.39 55.50 o 0 1 1 32578.56 33506.77 119.83 o 1 1 1 667.59 765.64 8.79 o -1 2 1 3317.46 3591.59 18.95 o 0 2 1 2762.31 2535.47 14.69 o 1 2 1 3112.74 3382.23 17.25 o 2 2 1 91777.91 89792.61 283.45 o -2 3 1 3048.72 3540.86 22.62 o -1 3 1 39163.75 39360.88 140.37 o 0 3 1 1354.83 1466.33 13.16 o 1 3 1 37074.86 37053.91 120.95 o 2 3 1 3120.31 3600.82 22.73 o 3 3 1 425.73 402.64 9.18 o -3 4 1 6029.49 6328.03 37.02 o -2 4 1 35669.39 35453.81 129.93 o -1 4 1 834.41 740.59 11.42 o 0 4 1 6076.72 5672.28 33.48 o 1 4 1 820.87 705.81 10.36 o 2 4 1 35450.61 35119.06 124.36 o 3 4 1 6238.78 6547.23 38.14 o 4 4 1 32792.61 31286.81 120.65 o -4 5 1 13271.48 13229.83 69.85 o -3 5 1 70786.38 70227.19 255.39 o -2 5 1 23113.82 22390.33 92.66 o -1 5 1 1957.87 2081.38 19.06 o 0 5 1 30.12 72.55 8.20 o 1 5 1 1957.00 2117.03 19.12 o 2 5 1 23064.87 22410.45 91.16 o 3 5 1 70796.55 70528.72 248.71 o 4 5 1 13543.88 13706.94 70.99 o 5 5 1 2766.94 2685.52 29.32 o -5 6 1 294.64 324.83 14.86 o -4 6 1 10733.16 10572.63 64.37 o -3 6 1 21247.40 20698.39 94.52 o -2 6 1 6096.08 5793.96 39.16 o -1 6 1 5985.01 6009.03 45.26 o 0 6 1 13549.69 13919.63 75.06 o 1 6 1 5501.51 5475.55 41.75 o 2 6 1 6266.35 5975.40 37.35 o 3 6 1 21507.89 21040.57 97.55 o 4 6 1 10905.58 10666.35 62.87 o 5 6 1 305.80 357.58 14.92 o 6 6 1 2507.26 2629.83 35.81 o -6 7 1 18642.13 17703.83 112.45 o -5 7 1 2433.80 2519.27 36.66 o -4 7 1 2467.97 2457.26 35.12 o -3 7 1 3077.25 3002.61 34.13 o -2 7 1 2939.54 2841.84 32.76 o -1 7 1 7412.02 7325.84 54.25 o 0 7 1 41045.52 39751.21 172.09 o 1 7 1 7646.04 7611.25 55.54 o 2 7 1 2891.27 2780.88 32.45 o 3 7 1 2999.66 2942.34 35.43 o 4 7 1 2620.62 2567.03 35.03 o 5 7 1 2408.58 2502.21 37.47 o 6 7 1 18616.05 17771.88 120.24 o 7 7 1 1.16 205.07 24.49 o -7 8 1 1647.10 1703.48 55.49 o -6 8 1 171.63 137.00 22.48 o -5 8 1 5182.25 5175.20 60.87 o -4 8 1 2002.54 2029.26 39.19 o -3 8 1 1937.58 2133.98 37.33 o -2 8 1 5724.04 5714.37 56.23 o -1 8 1 9371.91 9223.65 68.26 o 0 8 1 5.66 44.13 22.34 o 1 8 1 9570.67 9457.32 70.27 o 2 8 1 5750.94 5758.09 58.25 o 3 8 1 2033.81 2168.24 38.88 o 4 8 1 2145.62 2233.30 39.53 o 5 8 1 5202.42 5162.72 61.18 o 6 8 1 170.67 148.14 22.07 o 7 8 1 1553.39 1641.07 57.62 o 8 8 1 117.15 352.08 38.21 o -8 9 1 2114.82 2117.00 74.69 o -7 9 1 250.46 245.35 34.59 o -6 9 1 1861.43 1912.46 54.60 o -5 9 1 2785.71 2888.33 54.51 o -4 9 1 1006.77 1110.33 36.04 o -3 9 1 342.37 389.62 25.98 o -2 9 1 1608.61 1899.75 40.20 o -1 9 1 282.05 350.51 22.73 o 0 9 1 507.73 499.17 24.06 o 1 9 1 283.55 413.92 24.00 o 2 9 1 1620.85 1904.99 40.30 o 3 9 1 314.79 373.57 25.24 o 4 9 1 969.31 1035.35 33.12 o 5 9 1 2781.69 2761.39 54.09 o 6 9 1 1988.76 1943.82 54.84 o 7 9 1 244.71 238.55 35.37 o 8 9 1 2179.25 2153.00 74.90 o 9 9 1 150.25 103.78 40.61 o -8 10 1 314.68 300.00 44.73 o -7 10 1 938.97 1031.77 59.32 o -6 10 1 1151.60 1322.95 57.59 o -5 10 1 766.17 862.85 46.61 o -4 10 1 579.64 507.76 37.89 o -3 10 1 278.85 234.28 29.53 o -2 10 1 935.33 896.29 40.16 o -1 10 1 1239.78 1425.91 47.08 o 0 10 1 151.01 204.67 27.78 o 1 10 1 1183.70 1329.18 49.06 o 2 10 1 910.53 814.05 37.69 o 3 10 1 269.81 195.90 27.93 o 4 10 1 582.46 497.43 35.74 o 5 10 1 792.95 997.73 48.97 o 6 10 1 1196.74 1424.47 57.09 o 7 10 1 926.74 1048.56 65.19 o 8 10 1 284.06 209.66 41.84 o -6 11 1 111.57 214.05 36.77 o -5 11 1 43.52 -17.84 27.82 o -4 11 1 771.41 751.12 42.76 o -3 11 1 3939.65 3687.97 84.72 o -2 11 1 2623.38 2548.82 67.65 o -1 11 1 85.76 105.16 29.06 o 0 11 1 0.24 48.02 26.70 o 1 11 1 94.24 70.16 28.43 o 2 11 1 2663.98 2564.56 67.02 o 3 11 1 3973.93 3688.74 77.36 o 4 11 1 766.26 722.53 44.39 o 5 11 1 47.97 34.55 29.04 o 6 11 1 105.51 154.42 36.71 o -4 12 1 2156.40 2319.71 78.11 o -3 12 1 1720.59 1864.67 67.33 o -2 12 1 438.33 481.91 43.40 o -1 12 1 1424.28 1428.38 62.65 o 0 12 1 787.12 843.39 48.99 o 1 12 1 1439.17 1513.71 58.89 o 2 12 1 441.53 450.20 41.58 o 3 12 1 1729.39 1936.89 65.62 o 4 12 1 2210.22 2229.29 77.23 o 0 1 2 71605.02 70468.14 240.01 o 1 1 2 111411.87 106179.22 313.48 o -1 2 2 5518.58 5849.76 26.23 o 0 2 2 2732.86 3033.86 16.48 o 1 2 2 5574.13 5918.47 26.36 o 2 2 2 110592.45 107494.76 354.15 o -2 3 2 53137.83 52543.71 170.36 o -1 3 2 19419.04 20386.63 80.25 o 0 3 2 2.56 -11.59 7.72 o 1 3 2 20804.84 21984.12 77.35 o 2 3 2 51782.21 51200.45 174.40 o 3 3 2 466.63 472.68 10.63 o -3 4 2 4081.09 4323.43 29.54 o -2 4 2 16119.22 16449.44 71.84 o -1 4 2 2030.62 1943.52 17.74 o 0 4 2 7502.54 7610.95 38.87 o 1 4 2 2198.21 2134.85 15.72 o 2 4 2 16209.27 16679.09 66.19 o 3 4 2 4288.06 4566.51 31.81 o 4 4 2 178.19 292.12 11.24 o -4 5 2 6854.30 6841.35 47.08 o -3 5 2 8774.20 9070.07 52.25 o -2 5 2 7304.74 7324.91 43.57 o -1 5 2 12602.00 12637.88 60.71 o 0 5 2 2450.86 2600.14 22.21 o 1 5 2 12622.23 12731.05 56.82 o 2 5 2 7438.98 7422.40 40.22 o 3 5 2 8678.01 9071.27 51.43 o 4 5 2 6950.61 6995.48 44.22 o 5 5 2 2901.97 2869.80 31.48 o -5 6 2 1269.65 1323.43 24.66 o -4 6 2 3936.88 3986.82 37.33 o -3 6 2 4893.88 5005.65 39.76 o -2 6 2 2530.89 2694.07 26.44 o -1 6 2 12302.86 11609.33 65.63 o 0 6 2 5556.53 5418.89 43.22 o 1 6 2 12643.42 11918.22 69.66 o 2 6 2 2481.04 2737.04 24.30 o 3 6 2 4939.66 4977.38 38.40 o 4 6 2 3879.77 3884.40 35.16 o 5 6 2 1113.17 1224.82 22.38 o 6 6 2 974.03 1131.44 25.25 o -6 7 2 1577.84 1621.80 36.41 o -5 7 2 3489.60 3370.74 43.55 o -4 7 2 4899.73 4719.90 48.90 o -3 7 2 1664.50 1779.23 27.06 o -2 7 2 1738.45 1542.63 24.20 o -1 7 2 32377.04 31476.36 145.48 o 0 7 2 18055.42 17380.54 92.30 o 1 7 2 32533.55 31677.29 146.10 o 2 7 2 1845.39 1679.06 26.23 o 3 7 2 1714.62 1803.82 28.20 o 4 7 2 4622.50 4571.51 44.30 o 5 7 2 3401.29 3350.99 42.74 o 6 7 2 1610.13 1653.18 35.81 o 7 7 2 10871.29 10486.62 103.73 o -7 8 2 5634.10 5704.14 139.25 o -6 8 2 35.82 77.11 20.19 o -5 8 2 2243.17 2206.67 44.52 o -4 8 2 5191.32 5139.57 59.58 o -3 8 2 5602.82 5479.87 56.21 o -2 8 2 26617.86 25666.97 142.89 o -1 8 2 2942.66 2907.98 38.77 o 0 8 2 1401.66 1425.28 27.99 o 1 8 2 2961.70 2799.67 38.66 o 2 8 2 26321.90 25102.88 140.74 o 3 8 2 5597.34 5542.99 59.02 o 4 8 2 5239.42 5242.92 57.67 o 5 8 2 2147.08 2084.95 40.94 o 6 8 2 38.89 53.07 20.60 o 7 8 2 5586.82 5463.97 90.47 o 8 8 2 8126.08 7771.90 144.83 o -8 9 2 397.88 421.44 45.87 o -7 9 2 169.19 162.59 33.47 o -6 9 2 768.45 918.16 42.17 o -5 9 2 4379.03 4389.34 68.06 o -4 9 2 426.63 476.29 28.70 o -3 9 2 1360.25 1273.75 35.94 o -2 9 2 3628.14 3483.30 55.12 o -1 9 2 7064.63 6813.16 69.47 o 0 9 2 272.17 245.32 20.41 o 1 9 2 7172.63 7013.99 77.90 o 2 9 2 3683.84 3581.76 52.38 o 3 9 2 1262.77 1225.28 35.29 o 4 9 2 394.02 470.64 25.32 o 5 9 2 4230.04 4280.54 67.72 o 6 9 2 776.25 939.34 42.23 o 7 9 2 154.91 138.12 32.47 o 8 9 2 390.55 396.34 44.62 o 9 9 2 1444.95 1243.07 69.86 o -8 10 2 16.39 36.99 36.52 o -7 10 2 2189.51 2156.30 76.35 o -6 10 2 2456.97 2492.46 66.67 o -5 10 2 73.17 110.99 30.71 o -4 10 2 421.18 526.29 38.37 o -3 10 2 974.47 956.66 43.00 o -2 10 2 131.07 92.99 25.02 o -1 10 2 2764.40 2630.64 59.57 o 0 10 2 0.38 31.16 24.50 o 1 10 2 2755.69 2665.16 57.34 o 2 10 2 134.35 139.61 24.67 o 3 10 2 1006.65 1033.29 47.49 o 4 10 2 419.40 432.75 31.99 o 5 10 2 77.62 107.29 30.41 o 6 10 2 2534.35 2587.55 75.39 o 7 10 2 2140.26 2077.12 84.82 o 8 10 2 13.89 35.42 37.96 o -6 11 2 2766.01 2931.25 78.73 o -5 11 2 152.37 120.04 32.92 o -4 11 2 3033.18 2828.88 71.25 o -3 11 2 450.09 626.75 40.50 o -2 11 2 1545.00 1663.69 56.17 o -1 11 2 543.23 574.03 39.97 o 0 11 2 5230.75 5017.34 87.68 o 1 11 2 537.95 562.96 39.96 o 2 11 2 1512.52 1642.99 56.77 o 3 11 2 454.45 654.41 42.78 o 4 11 2 3069.71 2848.27 71.87 o 5 11 2 146.92 113.42 32.74 o 6 11 2 2814.99 2960.12 95.13 o -4 12 2 114.88 149.40 38.59 o -3 12 2 6334.55 6089.64 109.59 o -2 12 2 101.20 122.16 35.00 o -1 12 2 105.22 106.01 34.13 o 0 12 2 308.76 303.13 37.17 o 1 12 2 91.32 38.82 29.82 o 2 12 2 113.46 85.13 31.27 o 3 12 2 6329.47 6185.62 105.59 o 4 12 2 118.01 198.68 42.35 o 0 1 3 37931.50 37990.44 122.59 o 1 1 3 72089.52 72952.88 222.75 o -1 2 3 15300.52 15954.99 57.92 o 0 2 3 16256.56 17711.98 64.04 o 1 2 3 15618.82 16270.59 59.24 o 2 2 3 16847.76 19824.99 72.57 o -2 3 3 7959.62 7778.73 37.16 o -1 3 3 11392.96 11745.33 50.39 o 0 3 3 18036.77 18419.65 70.30 o 1 3 3 12610.69 13166.68 52.16 o 2 3 3 8310.62 8118.83 39.57 o 3 3 3 1427.67 1470.90 15.75 o -3 4 3 1335.93 1071.83 15.22 o -2 4 3 19919.77 19134.92 78.30 o -1 4 3 34650.14 34671.37 133.30 o 0 4 3 24089.54 23741.62 94.54 o 1 4 3 34741.54 35045.42 116.87 o 2 4 3 20228.55 19433.53 76.96 o 3 4 3 1221.50 967.08 14.17 o 4 4 3 23880.35 24924.41 100.76 o -4 5 3 22436.39 21789.60 100.11 o -3 5 3 61906.19 59770.73 223.79 o -2 5 3 18028.35 18651.93 83.35 o -1 5 3 11079.42 11573.19 58.06 o 0 5 3 12077.22 12109.75 58.13 o 1 5 3 10955.00 11506.44 55.03 o 2 5 3 17752.41 18345.12 74.10 o 3 5 3 62913.06 61210.60 216.82 o 4 5 3 22224.24 21678.10 95.49 o 5 5 3 2052.19 1939.02 25.52 o -5 6 3 476.73 514.72 18.23 o -4 6 3 17740.38 17535.95 95.22 o -3 6 3 7588.53 7324.12 50.66 o -2 6 3 5661.40 5289.39 39.66 o -1 6 3 10900.95 10878.87 60.91 o 0 6 3 28832.46 27303.71 125.10 o 1 6 3 11107.94 11144.52 61.99 o 2 6 3 5750.18 5353.98 35.16 o 3 6 3 7462.35 7262.41 46.92 o 4 6 3 16934.92 16844.08 84.19 o 5 6 3 461.24 465.45 16.52 o 6 6 3 8609.84 8515.97 63.16 o -6 7 3 7516.58 7280.21 68.41 o -5 7 3 6102.75 5968.14 58.92 o -4 7 3 164.95 191.52 15.76 o -3 7 3 188.91 221.85 14.94 o -2 7 3 1723.27 1721.80 25.30 o -1 7 3 9754.68 9339.64 64.85 o 0 7 3 18512.15 17942.40 97.11 o 1 7 3 9837.02 9400.35 63.97 o 2 7 3 1653.07 1632.10 27.08 o 3 7 3 169.41 188.76 14.19 o 4 7 3 169.53 204.90 15.67 o 5 7 3 6174.08 6187.06 56.40 o 6 7 3 7343.95 7185.58 70.86 o 7 7 3 147.34 332.28 27.95 o -7 8 3 1045.45 1185.19 48.42 o -6 8 3 285.35 333.03 25.65 o -5 8 3 6176.06 6032.32 70.60 o -4 8 3 1872.48 2081.83 41.62 o -3 8 3 2250.93 2095.91 36.28 o -2 8 3 926.91 1091.28 27.95 o -1 8 3 6537.73 6481.42 58.44 o 0 8 3 81.77 144.83 16.52 o 1 8 3 6540.97 6467.19 60.23 o 2 8 3 906.50 1099.40 28.46 o 3 8 3 2243.23 2094.36 37.92 o 4 8 3 1856.62 1966.46 37.59 o 5 8 3 6361.59 6160.03 65.22 o 6 8 3 303.94 361.74 26.14 o 7 8 3 1066.40 1146.03 47.87 o 8 8 3 305.63 523.71 45.64 o -8 9 3 620.84 663.68 52.16 o -7 9 3 34.63 18.64 27.02 o -6 9 3 447.10 490.96 35.59 o -5 9 3 4895.09 4983.75 74.44 o -4 9 3 4702.20 4669.74 66.14 o -3 9 3 1175.22 1200.28 35.25 o -2 9 3 1689.50 1761.93 40.08 o -1 9 3 748.23 908.95 31.52 o 0 9 3 1419.63 1306.13 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109.72 o