#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/14/2011472.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_2011472_Fobs loop_ _publ_author_name 'Hu, Zhi Zhi' 'Takami, Shizuka' 'Kimura, Masaru' 'Tachi, Yoshimitsu' 'Naruta, Yoshinori' _publ_section_title ; 2,4,5-Triphenyl-4H-imidazol-4-yl hydroperoxide--dichloromethane (2/1) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e465 _journal_page_last e466 _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 _cell_angle_beta 94.456(2) _cell_angle_gamma 90 _cell_length_a 19.519(1) _cell_length_b 14.269(1) _cell_length_c 26.068(2) _exptl_crystal_F_000 3088 _reflns_d_resolution_high ? _[local]_cod_data_source_file qd0033Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title SHELXS-97 _shelx_refln_list_code ? _shelx_f_calc_maximum 77.33 _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,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_calc _refln_observed_status 0 0 2 7588.02 1237.26 7644.48 o 1 1 0 28625.42 2440.29 27503.36 o 1 1 -1 1341.67 149.51 1292.39 o 1 1 1 61.18 60.68 15.98 o 2 0 0 4845.80 360.05 4891.14 o 1 1 -2 19148.15 1636.28 19932.90 o 1 1 2 34926.71 3053.63 34798.20 o 2 0 -2 66927.63 5217.48 69117.23 o 2 0 2 102655.29 7329.05 107964.86 o 0 2 0 52155.72 3825.91 52862.82 o 1 1 -3 135.94 501.19 752.51 o 0 2 1 320.94 65.60 281.24 o 1 1 3 3957.68 481.26 4311.97 o 0 0 4 19450.95 1640.37 18330.43 o 0 2 2 2407.84 205.33 2182.10 o 3 1 0 7554.85 608.97 6608.10 o 3 1 -1 708.16 70.31 729.66 o 1 1 -4 2856.48 848.44 3815.03 o 2 2 0 10828.54 1023.27 9891.69 o 2 2 -1 9545.36 756.84 9441.35 o 3 1 1 1981.05 175.00 2082.29 o 2 0 -4 150571.16 9999.99 140464.69 o 2 2 1 74899.17 7569.18 83204.84 o 1 1 4 3980.82 332.37 3677.27 o 3 1 -2 2485.74 212.08 1996.54 o 0 2 3 6093.93 483.04 5656.02 o 2 2 -2 44082.04 3964.35 44658.10 o 3 1 2 110.35 146.59 20.20 o 2 0 4 35296.07 3087.37 37797.97 o 2 2 2 25227.02 1922.72 22445.12 o 3 1 -3 47952.57 3704.61 48390.53 o 2 2 -3 3648.31 336.77 3651.99 o 4 0 0 197749.16 9999.99 213165.33 o 1 1 -5 72069.85 5812.75 74354.91 o 0 2 4 715.79 74.60 838.69 o 3 1 3 5999.86 457.39 6541.42 o 2 2 3 27806.51 2351.24 25642.47 o 4 0 -2 74100.89 5844.67 77598.04 o 1 1 5 44290.73 3139.16 42869.21 o 1 3 0 53078.95 4102.07 52177.81 o 1 3 -1 7178.31 1362.16 8222.37 o 1 3 1 27483.84 2317.32 25666.95 o 3 1 -4 7840.09 572.21 8128.38 o 4 0 2 27110.74 1949.20 24978.40 o 2 2 -4 64880.00 4571.80 63639.72 o 1 3 -2 98.33 41.76 163.10 o 0 0 6 277978.62 9999.99 279506.91 o 1 3 2 33843.27 2981.60 30023.37 o 3 1 4 1248.01 112.91 1434.16 o 2 2 4 31244.68 2885.53 31110.69 o 0 2 5 33174.02 2589.80 31136.54 o 1 1 -6 20203.96 1546.14 20196.06 o 1 3 -3 9375.57 798.29 8653.75 o 2 0 -6 10935.07 783.72 9913.59 o 4 0 -4 3570.84 267.71 3174.43 o 1 3 3 32.33 58.97 1.59 o 3 1 -5 15600.80 1068.69 15095.89 o 4 2 0 6859.46 585.21 6711.84 o 4 2 -1 30793.73 2120.19 27964.50 o 1 1 6 19893.17 2596.81 22750.52 o 2 2 -5 5675.74 392.50 5774.84 o 4 2 1 42223.12 3270.09 37976.73 o 4 2 -2 9821.03 879.41 9233.96 o 2 0 6 277281.56 9999.99 326978.88 o 3 3 0 44012.74 3806.63 44610.14 o 3 3 -1 54366.91 4608.05 49068.32 o 1 3 -4 15377.96 1383.71 14884.89 o 4 2 2 249132.75 9999.99 258593.67 o 2 2 5 58860.87 5437.64 58763.66 o 3 1 5 15113.51 1093.26 13560.18 o 3 3 1 145819.36 9999.99 151009.28 o 4 0 4 51730.14 4267.33 49828.89 o 5 1 -1 6894.87 512.66 6131.70 o 5 1 0 13286.05 952.62 12828.41 o 4 2 -3 864.30 92.05 1050.97 o 1 3 4 131565.52 9999.99 143228.44 o 3 3 -2 5223.70 431.81 6332.95 o 0 2 6 64983.47 5033.49 66817.20 o 5 1 -2 16422.65 1238.79 16874.75 o 5 1 1 20710.08 1602.20 20942.81 o 3 3 2 33014.59 4074.00 31910.31 o 3 1 -6 354.16 43.73 312.04 o 1 1 -7 318.58 60.06 295.98 o 3 3 -3 5783.57 464.44 6284.53 o 0 4 0 3152.43 387.32 2941.38 o 4 2 3 357722.03 9999.99 357578.25 o 5 1 -3 10881.29 846.47 10176.08 o 2 2 -6 168.81 43.29 89.68 o 5 1 2 75400.45 5888.76 80319.52 o 0 4 1 15676.32 1437.19 15178.42 o 4 2 -4 6740.79 462.61 6949.96 o 1 1 7 22453.00 2886.84 23695.58 o 1 3 -5 9701.46 803.74 9357.86 o 3 3 3 477.96 104.86 479.86 o 0 4 2 10737.89 1071.60 10429.43 o 1 3 5 42380.42 3303.36 41661.68 o 2 2 6 8909.15 836.51 9276.23 o 3 1 6 40948.41 3228.25 38363.59 o 3 3 -4 34718.52 3212.75 37019.82 o 4 0 -6 2381.63 163.57 3014.48 o 5 1 -4 3809.45 280.16 4336.44 o 5 1 3 61547.98 4913.71 58714.41 o 2 4 0 172.55 118.43 80.33 o 2 4 -1 9992.30 704.81 9720.82 o 4 2 4 168963.11 9999.99 176859.27 o 2 4 1 90788.66 6940.88 88283.72 o 0 4 3 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0 15397.69 1073.85 15578.14 o 2 4 -4 2622.29 206.81 2312.51 o 6 0 -4 9998.42 747.06 9587.65 o 5 3 -2 85730.84 6204.25 87607.81 o 5 3 1 2826.87 232.08 2373.61 o 6 2 -1 11322.22 747.19 10608.37 o 0 2 8 60560.10 4635.80 61013.85 o 6 2 0 765.06 348.94 545.66 o 5 1 -6 21108.21 1424.67 19051.54 o 2 4 4 8761.71 696.55 8299.31 o 0 4 5 135.71 65.80 61.65 o 5 1 5 2583.10 1158.91 2392.47 o 3 3 -6 10918.85 959.30 12932.11 o 3 1 -8 18415.60 1408.92 18853.64 o 6 2 -2 1139.73 278.74 1308.66 o 1 3 -7 33732.16 2249.01 33867.96 o 6 2 1 27.76 34.14 10.31 o 5 3 -3 11591.22 820.30 10369.71 o 5 3 2 18870.22 1721.17 19652.36 o 2 2 -8 1063.62 131.47 989.12 o 4 4 0 4083.63 394.37 3636.12 o 4 4 -1 29873.37 2488.38 29445.64 o 1 3 7 1573.54 129.36 1588.86 o 6 2 -3 39637.76 2708.48 40682.87 o 4 2 6 78682.84 5754.84 74003.37 o 2 4 -5 19876.38 1718.22 21296.83 o 4 4 1 14819.67 1373.93 13324.06 o 4 4 -2 5579.38 488.04 5397.57 o 6 2 2 133.00 50.40 131.59 o 1 1 -9 353.91 80.07 301.28 o 1 5 0 5963.40 831.42 5740.53 o 4 2 -7 9641.67 950.12 9171.31 o 6 0 4 15087.91 1185.75 14260.14 o 1 5 -1 31809.35 3221.74 31784.11 o 3 3 6 30684.41 2498.57 29654.29 o 4 0 -8 11052.45 845.19 10130.34 o 1 5 1 33466.03 3285.88 31378.87 o 5 3 -4 3504.74 266.93 3899.69 o 5 3 3 2020.60 420.61 2029.68 o 2 4 5 20991.37 1810.96 20329.01 o 4 4 2 242.60 69.97 204.62 o 2 2 8 2545.74 238.87 2702.66 o 1 1 9 224.15 71.95 349.78 o 4 4 -3 7623.62 611.60 7109.03 o 1 5 -2 4022.55 488.05 4445.57 o 3 1 8 1913.67 165.95 2333.72 o 6 2 -4 9806.91 701.32 9537.55 o 0 4 6 29460.80 2580.54 27790.28 o 1 5 2 9879.64 1190.74 10204.32 o 5 1 -7 21449.19 1590.77 22354.94 o 5 1 6 4654.97 313.97 4763.02 o 6 2 3 37562.89 3670.51 37205.10 o 7 1 -1 35253.97 2748.71 35429.30 o 3 3 -7 65.29 54.86 84.36 o 7 1 0 704.98 345.34 384.93 o 7 1 -2 9086.89 1042.42 9107.49 o 6 0 -6 138.72 376.56 26.75 o 1 5 -3 12077.25 1171.47 11969.69 o 4 4 3 58510.58 5607.45 51250.30 o 7 1 1 2079.74 171.57 2303.74 o 2 4 -6 7516.47 622.93 6671.33 o 1 3 -8 6740.64 536.07 6351.58 o 5 3 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352.92 44.24 282.17 o 12 14 7 0.00 832.23 30.18 o 13 13 -12 305.40 50.12 217.91 o 2 14 -18 1222.34 120.68 1314.89 o 7 1 29 2484.60 167.04 2781.39 o 0 14 18 39.99 70.91 103.35 o 1 11 -24 403.40 50.74 473.23 o 0 2 31 15.28 43.79 17.75 o 2 10 25 1595.59 107.65 1416.54 o 20 6 10 0.00 832.23 5.13 o 10 6 25 473.67 62.20 632.84 o 11 13 13 0.00 832.23 3.54 o 13 7 -24 220.87 48.72 284.73 o 13 5 23 127.50 61.91 9.57 o 11 15 -5 138.99 36.84 233.49 o 15 9 16 1056.21 78.50 937.34 o 16 12 5 97.09 58.17 8.21 o 20 2 -18 33.39 61.77 43.37 o 21 3 -15 91.92 54.53 83.97 o 21 1 -16 50.36 39.92 29.65 o 1 15 15 353.75 60.60 268.18 o 10 2 27 752.00 83.08 748.68 o 5 1 -31 1046.21 88.68 966.33 o 3 9 26 183.34 44.49 156.94 o 4 2 -31 536.48 69.41 503.54 o 22 2 8 16.51 45.28 147.10 o 1 17 4 1926.46 227.67 2087.53 o 12 10 -21 281.04 27.88 206.03 o 8 16 3 539.11 76.30 423.91 o 22 6 -2 0.00 832.23 28.73 o 8 2 -30 561.16 61.44 405.19 o 10 12 -19 1105.13 91.20 1006.89 o 2 12 22 44.17 45.29 44.05 o 11 15 3 134.94 73.17 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