#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223752.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_2223752_Fobs loop_ _publ_author_name 'Dong, Lei' 'Yin, Handong' 'Wen, Liyuan' 'Wang, Daqi' _publ_section_title ; Bis(2-hydroxybenzaldehyde oximato-\kO)triphenylantimony(V) ; _journal_coeditor_code GK2230 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1438 _journal_volume 65 _journal_year 2009 _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.6012 _cell_length_b 16.6012 _cell_length_c 20.7750 _exptl_crystal_F_000 2528.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file gk2230Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090808e in I41/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 607.26 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+3/4, x+1/4, z+1/4' '-x+1/2, -y, z+1/2' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-y+5/4, x+3/4, z+3/4' '-x+1, -y+1/2, z+1' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'y-3/4, -x-1/4, -z-1/4' 'x-1/2, y, -z-1/2' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'y-1/4, -x+1/4, -z+1/4' 'x, y+1/2, -z' '-y-1/4, x-1/4, -z-1/4' 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 0 2 0 182120.02 187803.19 1287.74 o 2 2 0 156739.05 163382.59 884.95 o -2 4 0 368768.00 378378.19 4494.10 o 0 4 0 139600.56 146606.58 872.14 o 2 4 0 99323.57 103158.82 652.39 o 4 4 0 55040.62 55288.07 532.91 o -4 6 0 57861.67 57738.78 511.64 o -2 6 0 67305.46 70610.71 806.04 o 0 6 0 95243.70 95427.69 797.53 o 2 6 0 169679.23 174139.61 958.05 o 4 6 0 67093.22 68524.47 682.38 o 6 6 0 54496.66 53455.22 525.92 o -6 8 0 61318.60 61205.97 609.65 o -4 8 0 76921.65 78643.02 1114.92 o -2 8 0 72974.56 74073.73 621.03 o 0 8 0 131086.66 136721.61 1727.28 o 2 8 0 130893.62 136734.22 937.40 o 4 8 0 86929.97 87195.03 726.78 o 6 8 0 89478.62 88808.00 2077.19 o 8 8 0 83452.72 86782.41 1132.18 o -8 10 0 51550.52 52944.78 740.09 o -6 10 0 17182.25 16060.69 318.15 o -4 10 0 59781.66 61901.19 941.73 o -2 10 0 50617.13 50550.38 539.85 o 0 10 0 17494.09 16733.16 259.14 o 2 10 0 51115.92 51449.69 546.89 o 4 10 0 54164.39 56073.52 965.14 o 6 10 0 39158.26 38889.87 1170.61 o 8 10 0 39339.22 38957.47 537.55 o 10 10 0 56250.58 57330.54 774.33 o -10 12 0 6774.12 6482.41 325.51 o -8 12 0 22291.28 22344.14 555.85 o -6 12 0 27512.24 27071.08 684.67 o -4 12 0 30793.06 31707.77 468.86 o -2 12 0 33997.28 34765.43 858.06 o 0 12 0 37894.77 38345.14 696.65 o 2 12 0 21498.73 21300.47 394.35 o 4 12 0 6912.75 6502.63 285.10 o 6 12 0 19249.85 20179.69 509.35 o 8 12 0 37250.93 38002.36 1034.75 o 10 12 0 14450.06 14387.90 363.87 o 12 12 0 14483.23 14653.03 919.95 o -12 14 0 10742.51 11932.43 476.33 o -10 14 0 13735.17 14787.34 505.71 o -8 14 0 9119.41 9094.94 433.06 o -6 14 0 7763.13 8193.11 358.54 o -4 14 0 4745.57 4146.23 257.18 o -2 14 0 4367.25 4193.81 711.78 o 0 14 0 44808.08 45012.68 636.76 o 2 14 0 19550.35 19911.24 346.39 o 4 14 0 21661.79 22256.18 373.66 o 6 14 0 14785.63 14933.72 318.80 o 8 14 0 28677.17 28804.13 484.19 o 10 14 0 3283.20 3250.07 299.21 o 12 14 0 3079.54 2849.79 302.55 o 14 14 0 5371.26 5619.69 359.06 o -14 16 0 3855.07 3857.69 551.66 o -12 16 0 3186.61 3627.96 352.90 o -10 16 0 6778.78 6868.07 797.31 o -8 16 0 13874.70 14600.09 723.88 o -6 16 0 16985.67 16680.70 613.17 o -4 16 0 15462.58 15345.88 507.37 o -2 16 0 25131.64 27030.88 655.18 o 0 16 0 20339.14 19905.07 575.75 o 2 16 0 8724.70 8806.94 421.71 o 4 16 0 11990.12 12405.64 365.37 o 6 16 0 12306.10 13423.49 385.86 o 8 16 0 11900.95 11939.67 435.12 o 10 16 0 9003.80 10067.86 357.04 o 12 16 0 7430.70 8614.76 350.89 o 14 16 0 2319.56 2323.63 317.48 o -12 18 0 1767.05 1489.74 648.34 o -10 18 0 4197.51 4809.21 350.53 o -8 18 0 6262.49 6455.82 387.96 o -6 18 0 6866.56 6946.83 468.43 o -4 18 0 5750.59 5918.84 354.42 o -2 18 0 11476.41 11996.85 475.23 o 0 18 0 16338.67 16346.06 549.17 o 2 18 0 8406.24 8387.21 373.58 o 4 18 0 2718.99 2433.30 264.01 o 6 18 0 4834.89 4753.84 302.92 o 8 18 0 6352.40 6345.26 372.41 o 10 18 0 4304.40 4689.81 345.36 o 12 18 0 3401.78 4560.13 573.19 o -8 20 0 2895.38 2486.89 456.70 o -6 20 0 5304.55 5970.75 391.61 o -4 20 0 2547.10 2484.19 325.52 o -2 20 0 5429.70 5421.50 364.78 o 0 20 0 6098.67 6116.29 383.04 o 2 20 0 5629.82 6706.82 397.61 o 4 20 0 4173.68 4016.16 309.98 o 6 20 0 4949.87 5267.76 314.22 o 8 20 0 3043.65 3626.23 361.83 o 0 1 1 54029.47 56087.92 257.09 o -1 2 1 102063.96 103085.73 735.14 o 1 2 1 10744.27 12319.69 83.27 o -2 3 1 19880.70 20128.87 145.99 o 0 3 1 70767.11 71155.77 260.93 o 2 3 1 36575.43 38383.09 292.58 o -3 4 1 3767.18 4054.51 89.92 o -1 4 1 11056.35 11286.59 96.24 o 1 4 1 36340.06 36461.97 185.15 o 3 4 1 45792.36 45870.70 365.59 o -4 5 1 11734.59 11682.69 140.67 o -2 5 1 28258.23 27817.06 259.26 o 0 5 1 7943.18 7482.54 91.58 o 2 5 1 999.55 1064.42 37.53 o 4 5 1 4250.29 3829.80 83.20 o -5 6 1 155.26 52.78 31.52 o -3 6 1 4010.90 3933.13 85.24 o -1 6 1 9650.52 9292.63 104.31 o 1 6 1 13154.41 13333.28 126.67 o 3 6 1 22255.40 22386.42 193.93 o 5 6 1 7608.48 6998.82 122.01 o -6 7 1 10601.23 10390.52 160.47 o -4 7 1 27689.10 29517.80 255.30 o -2 7 1 39409.93 41767.80 273.66 o 0 7 1 11611.31 11898.26 154.36 o 2 7 1 21791.83 22257.53 182.64 o 4 7 1 5143.26 4819.60 90.71 o 6 7 1 609.28 471.37 53.41 o -7 8 1 10754.63 11062.77 180.08 o -5 8 1 244.47 204.27 44.06 o -3 8 1 21973.74 22457.99 224.17 o -1 8 1 34568.47 34445.00 241.40 o 1 8 1 11431.93 11641.16 137.08 o 3 8 1 36944.65 38793.86 269.02 o 5 8 1 7399.90 7329.67 139.49 o 7 8 1 11255.73 11163.47 182.51 o -8 9 1 4592.55 4533.68 130.41 o -6 9 1 3089.21 2938.88 100.48 o -4 9 1 18901.25 19473.98 224.63 o -2 9 1 7350.48 7367.28 123.76 o 0 9 1 6674.76 6995.32 113.14 o 2 9 1 41218.55 44216.11 297.95 o 4 9 1 11508.82 11326.14 198.36 o 6 9 1 4080.93 3788.10 113.15 o 8 9 1 7294.18 7540.95 163.58 o -9 10 1 2242.39 2640.81 139.48 o -7 10 1 14211.63 13975.96 216.24 o -5 10 1 4711.30 4802.37 130.54 o -3 10 1 12002.37 11732.79 178.62 o -1 10 1 7339.38 7247.04 121.71 o 1 10 1 20440.54 20513.16 204.35 o 3 10 1 6019.46 5782.08 114.06 o 5 10 1 3537.72 3209.96 100.85 o 7 10 1 9902.67 10119.00 188.37 o 9 10 1 7261.93 7185.18 171.73 o -10 11 1 970.62 1038.40 143.27 o -8 11 1 7573.56 7412.81 248.17 o -6 11 1 4866.94 4544.13 130.61 o -4 11 1 4245.56 4172.87 119.33 o -2 11 1 6267.60 6427.16 130.08 o 0 11 1 13128.68 13806.41 174.69 o 2 11 1 96.74 37.30 38.62 o 4 11 1 429.39 331.58 52.64 o 6 11 1 2914.48 2863.00 106.38 o 8 11 1 4497.33 4370.36 140.04 o 10 11 1 283.50 324.59 89.97 o -11 12 1 1224.08 1411.39 189.25 o -9 12 1 8897.08 9384.62 263.24 o -7 12 1 926.44 958.55 137.80 o -5 12 1 12213.69 12064.91 235.04 o -3 12 1 10420.29 10597.00 187.29 o -1 12 1 4588.08 4604.15 111.99 o 1 12 1 8467.99 7858.71 140.69 o 3 12 1 1774.01 1461.53 84.38 o 5 12 1 1948.85 1840.62 96.28 o 7 12 1 2578.02 2699.84 120.39 o 9 12 1 14940.51 15335.59 259.98 o 11 12 1 879.75 740.57 125.45 o -12 13 1 2307.37 2353.53 194.64 o -10 13 1 2043.27 2262.33 238.64 o -8 13 1 416.07 248.30 95.16 o -6 13 1 8.72 -62.35 62.35 o -4 13 1 1525.32 1410.97 114.84 o -2 13 1 4006.38 3884.72 142.89 o 0 13 1 5983.34 6051.13 145.51 o 2 13 1 4849.39 4589.47 118.42 o 4 13 1 4323.67 4324.05 118.53 o 6 13 1 2455.94 2612.38 112.19 o 8 13 1 275.49 467.93 78.61 o 10 13 1 1803.67 1855.66 235.62 o 12 13 1 912.39 1004.00 147.15 o -13 14 1 899.51 795.57 148.21 o -11 14 1 1319.97 1377.05 163.47 o -9 14 1 2977.83 3468.66 220.76 o -7 14 1 1989.05 1599.19 158.49 o -5 14 1 660.11 527.10 103.02 o -3 14 1 103.95 -69.63 69.63 o -1 14 1 3718.14 3510.11 131.23 o 1 14 1 3048.36 3029.39 126.86 o 3 14 1 2667.22 2550.35 121.55 o 5 14 1 2221.86 2611.03 130.48 o 7 14 1 3217.62 3087.97 125.69 o 9 14 1 533.55 299.58 76.54 o 11 14 1 769.73 651.73 133.23 o 13 14 1 820.46 653.86 144.94 o -14 15 1 589.91 415.94 144.88 o -12 15 1 1373.15 1401.93 202.95 o -10 15 1 2295.98 2334.99 237.89 o -8 15 1 2525.42 2645.05 200.93 o -6 15 1 1496.61 1454.12 156.04 o -4 15 1 753.21 560.83 113.45 o -2 15 1 2004.74 1830.98 173.68 o 0 15 1 3346.05 3395.86 139.34 o 2 15 1 2784.06 2464.15 195.47 o 4 15 1 5164.60 4961.63 149.39 o 6 15 1 3895.82 3695.17 137.90 o 8 15 1 3619.03 3815.12 136.50 o 10 15 1 419.79 488.94 100.91 o 12 15 1 109.98 -54.00 104.54 o 14 15 1 174.91 122.65 125.58 o -15 16 1 634.51 361.85 180.19 o -13 16 1 210.82 89.23 125.29 o -11 16 1 711.95 363.38 131.45 o -9 16 1 938.07 783.29 145.82 o -7 16 1 3653.25 3747.54 224.53 o -5 16 1 4947.38 4696.39 212.54 o -3 16 1 1138.54 975.95 147.10 o -1 16 1 6027.70 6080.83 229.55 o 1 16 1 3687.99 3688.63 150.46 o 3 16 1 746.31 650.08 100.09 o 5 16 1 394.80 160.47 84.43 o 7 16 1 3569.41 3842.30 150.25 o 9 16 1 1610.59 1533.96 135.39 o 11 16 1 264.02 128.93 101.46 o 13 16 1 364.42 441.83 137.85 o 15 16 1 861.16 598.16 196.94 o -14 17 1 414.25 86.92 192.07 o -12 17 1 510.50 280.03 140.42 o -10 17 1 1222.28 1119.81 173.72 o -8 17 1 889.96 716.61 143.16 o -6 17 1 2116.97 2058.43 191.21 o -4 17 1 1392.72 1064.82 154.48 o -2 17 1 3952.55 3894.10 198.99 o 0 17 1 5040.16 4770.12 191.25 o 2 17 1 391.44 294.02 86.59 o 4 17 1 1049.04 659.40 104.62 o 6 17 1 1153.42 953.65 120.30 o 8 17 1 1936.97 2096.49 171.33 o 10 17 1 1095.55 1051.50 159.33 o 12 17 1 1419.02 1314.97 184.34 o 14 17 1 386.14 161.85 314.85 o -11 18 1 773.95 649.76 154.18 o -9 18 1 856.94 859.34 202.09 o -7 18 1 1607.51 1720.24 184.98 o -5 18 1 1483.14 1268.48 211.78 o -3 18 1 732.53 478.53 131.00 o -1 18 1 3834.55 3734.33 219.06 o 1 18 1 1254.77 1248.83 132.84 o 3 18 1 1199.00 972.24 118.89 o 5 18 1 602.80 464.79 104.77 o 7 18 1 1247.42 919.42 122.88 o 9 18 1 1320.35 962.81 161.95 o 11 18 1 1311.24 1114.95 170.97 o -10 19 1 446.47 325.31 173.38 o -8 19 1 867.02 884.57 168.71 o -6 19 1 448.50 184.39 124.41 o -4 19 1 74.85 -98.20 103.15 o -2 19 1 799.37 607.48 147.80 o 0 19 1 415.05 453.29 128.53 o 2 19 1 885.51 607.57 176.57 o 4 19 1 776.81 481.34 107.18 o 6 19 1 403.61 314.92 102.86 o 8 19 1 389.25 302.02 135.15 o 10 19 1 428.40 199.02 188.50 o -9 20 1 1523.41 1277.08 372.90 o -7 20 1 1344.62 1019.66 177.03 o -5 20 1 687.37 613.98 154.43 o -3 20 1 647.29 348.14 128.78 o -1 20 1 1620.16 1124.26 194.75 o 1 20 1 1521.34 1500.96 161.05 o 3 20 1 1199.41 947.41 131.44 o 5 20 1 1081.28 896.61 127.96 o 7 20 1 1608.69 1865.91 186.73 o -6 21 1 42.71 -20.91 183.91 o -4 21 1 647.61 363.65 192.43 o -2 21 1 374.35 338.12 136.05 o 0 21 1 296.14 133.93 126.04 o 2 21 1 454.82 195.61 114.98 o 4 21 1 321.58 110.83 112.55 o 6 21 1 288.36 -38.56 169.13 o -1 22 1 405.60 302.55 292.94 o 1 1 2 24883.25 25480.52 145.32 o 0 2 2 27.77 26.02 12.75 o 2 2 2 1170.91 1100.99 32.08 o -1 3 2 82283.90 87523.10 549.01 o 1 3 2 42808.88 47292.07 196.95 o 3 3 2 18162.91 18697.57 151.13 o -2 4 2 13668.32 13790.43 126.36 o 0 4 2 414.89 347.66 30.24 o 2 4 2 11768.87 11991.49 108.72 o 4 4 2 5505.13 6502.00 98.95 o -3 5 2 33203.82 35079.18 243.72 o -1 5 2 5727.07 5911.12 80.23 o 1 5 2 4616.39 4770.16 63.33 o 3 5 2 214.57 234.95 33.54 o 5 5 2 19582.41 20933.79 218.88 o -4 6 2 13763.96 13914.60 177.31 o -2 6 2 5793.63 5418.92 86.65 o 0 6 2 976.07 797.33 40.12 o 2 6 2 13521.52 14274.13 127.65 o 4 6 2 5075.85 5082.53 100.91 o 6 6 2 1386.13 1393.31 71.77 o -5 7 2 3309.18 3094.28 88.59 o -3 7 2 9.04 47.18 32.25 o -1 7 2 31145.79 31942.55 216.35 o 1 7 2 11751.37 12468.70 117.70 o 3 7 2 4861.75 4842.72 81.12 o 5 7 2 15545.82 16703.21 198.26 o 7 7 2 7691.19 7629.99 145.23 o -6 8 2 72.69 74.64 40.80 o -4 8 2 731.89 916.40 64.49 o -2 8 2 2975.55 2996.91 78.62 o 0 8 2 0.27 -27.57 27.57 o 2 8 2 56.73 33.34 28.24 o 4 8 2 3060.33 3080.26 79.51 o 6 8 2 1938.52 1850.18 93.54 o 8 8 2 818.07 895.07 79.15 o -7 9 2 11689.34 11839.37 250.52 o -5 9 2 3006.32 2978.97 103.18 o -3 9 2 4608.89 4534.93 107.26 o -1 9 2 40.04 -30.69 30.69 o 1 9 2 20.30 14.80 32.18 o 3 9 2 10035.50 10020.84 118.14 o 5 9 2 5612.96 5493.40 129.84 o 7 9 2 4360.58 4242.41 123.24 o 9 9 2 2585.73 2643.92 116.08 o -8 10 2 153.79 129.35 68.19 o -6 10 2 690.55 675.18 72.31 o -4 10 2 17.66 -23.92 38.74 o -2 10 2 705.13 639.53 57.29 o 0 10 2 485.80 396.84 47.14 o 2 10 2 281.26 137.33 40.14 o 4 10 2 9.90 -33.30 33.30 o 6 10 2 38.88 -14.05 46.57 o 8 10 2 36.32 -35.32 53.79 o 10 10 2 1.52 -64.14 64.14 o -9 11 2 4981.67 4937.76 168.95 o -7 11 2 3306.68 3012.70 132.58 o -5 11 2 371.56 523.40 79.64 o -3 11 2 1785.29 1691.52 89.60 o -1 11 2 1757.34 1764.77 80.61 o 1 11 2 7130.95 7308.70 129.71 o 3 11 2 233.77 68.61 43.11 o 5 11 2 6206.21 6111.82 140.52 o 7 11 2 4092.49 3752.22 127.93 o 9 11 2 9050.76 8766.29 194.03 o 11 11 2 106.03 -17.30 71.86 o -10 12 2 0.03 -65.27 65.27 o -8 12 2 1346.22 1381.89 120.33 o -6 12 2 283.23 196.96 72.02 o -4 12 2 261.37 103.24 64.86 o -2 12 2 310.46 185.46 60.79 o 0 12 2 601.82 506.43 58.88 o 2 12 2 525.57 403.19 56.32 o 4 12 2 24.92 -42.45 42.45 o 6 12 2 793.06 761.09 74.71 o 8 12 2 155.15 39.04 65.75 o 10 12 2 240.66 216.87 84.39 o 12 12 2 0.67 -84.57 84.57 o -11 13 2 838.10 714.93 135.42 o -9 13 2 977.99 834.49 175.25 o -7 13 2 132.52 42.63 68.33 o -5 13 2 6476.04 6438.25 183.15 o -3 13 2 2752.54 2955.16 133.85 o -1 13 2 338.56 291.63 68.97 o 1 13 2 8702.69 8773.46 187.07 o 3 13 2 2402.04 2224.04 106.12 o 5 13 2 594.68 523.62 73.45 o 7 13 2 407.97 278.61 67.23 o 9 13 2 986.27 1003.77 118.51 o 11 13 2 1232.83 985.11 140.91 o 13 13 2 653.57 542.99 175.29 o -12 14 2 4.41 -101.17 101.17 o -10 14 2 0.05 -89.34 89.34 o -8 14 2 99.57 -85.70 85.70 o -6 14 2 232.12 120.16 88.41 o -4 14 2 1.72 -66.42 66.42 o -2 14 2 1218.09 1048.34 138.36 o 0 14 2 58.88 34.51 55.85 o 2 14 2 729.89 720.03 83.10 o 4 14 2 50.03 -53.34 53.34 o 6 14 2 402.00 236.74 76.17 o 8 14 2 0.17 -57.15 57.15 o 10 14 2 59.17 -70.36 70.36 o 12 14 2 484.43 231.35 115.22 o 14 14 2 31.53 -104.64 104.64 o -13 15 2 232.14 57.80 126.79 o -11 15 2 1019.54 905.57 152.05 o -9 15 2 512.80 471.94 129.31 o -7 15 2 2409.50 2155.06 182.34 o -5 15 2 2494.28 2578.20 181.85 o -3 15 2 2459.02 2140.10 185.94 o -1 15 2 558.56 518.66 96.28 o 1 15 2 1694.36 1692.85 112.55 o 3 15 2 2100.22 2164.84 124.92 o 5 15 2 1142.78 953.03 98.45 o 7 15 2 2805.95 2803.21 156.72 o 9 15 2 1433.27 1598.55 133.67 o 11 15 2 2671.52 2536.74 179.83 o 13 15 2 479.30 153.87 122.39 o 15 15 2 856.23 843.04 166.86 o -14 16 2 3.20 -113.00 113.00 o -12 16 2 112.36 -101.55 101.55 o -10 16 2 88.72 -98.42 98.42 o -8 16 2 89.98 -71.25 95.79 o -6 16 2 38.39 98.82 98.71 o -4 16 2 0.81 -84.77 84.77 o -2 16 2 236.99 216.66 102.31 o 0 16 2 45.49 -21.73 74.54 o 2 16 2 50.60 -68.19 68.19 o 4 16 2 0.05 -56.65 56.65 o 6 16 2 133.09 -30.95 67.44 o 8 16 2 20.50 -72.51 72.51 o 10 16 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