#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231689.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_2231689_Fobs loop_ _publ_author_name 'Yin, Guojie' _publ_section_title ; (Acetylacetonato-\k^2^O,O')bis[2-(naphth[1,2-d][1,3]oxazol-2-yl)phenyl-\k^2^C^1^,N]iridium(III) ; _journal_coeditor_code SI2371 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1305 _journal_volume 67 _journal_year 2011 _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 95.026 _cell_angle_gamma 90.000 _cell_length_a 16.6400 _cell_length_b 17.3844 _cell_length_c 21.4610 _exptl_crystal_F_000 3072.00 _reflns_d_resolution_high 0.7517 _[local]_cod_data_source_file si2371Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' A in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1085.58 _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 717757.56 673413.25 10029.36 o 4 0 0 3308.57 3993.16 180.78 o 6 0 0 10763.13 9727.32 394.96 o 8 0 0 92348.09 86869.58 1279.01 o 10 0 0 193770.55 192973.80 2463.14 o 12 0 0 66671.23 67984.48 2638.99 o 14 0 0 202.67 246.06 213.41 o 16 0 0 12950.25 12620.58 642.72 o 18 0 0 25868.13 26387.13 1032.47 o 20 0 0 14072.49 14689.38 790.42 o 22 0 0 3293.42 2786.07 779.24 o 3 1 0 135543.86 141659.80 986.59 o 5 1 0 101312.40 101695.62 795.45 o 7 1 0 61837.56 60843.14 678.90 o 9 1 0 3083.75 2924.82 131.69 o 11 1 0 22118.45 21945.67 458.69 o 13 1 0 57907.89 54839.56 816.19 o 15 1 0 24682.49 23977.94 566.97 o 17 1 0 5318.72 4704.19 327.75 o 19 1 0 7.04 -161.52 194.34 o 21 1 0 2463.85 2200.24 326.75 o 0 2 0 245048.61 244404.05 3645.96 o 2 2 0 65028.72 65698.73 633.59 o 4 2 0 112087.14 115880.44 787.33 o 6 2 0 18186.78 18450.78 247.12 o 8 2 0 27335.16 26305.23 362.72 o 10 2 0 57159.81 56082.06 616.84 o 12 2 0 16754.02 16218.84 420.82 o 14 2 0 67.84 27.00 144.20 o 16 2 0 2033.86 2084.67 241.54 o 18 2 0 4972.02 5534.83 361.38 o 20 2 0 5173.98 5619.02 399.97 o 1 3 0 327.30 255.59 40.40 o 3 3 0 15708.67 16663.91 193.35 o 5 3 0 107801.91 112059.88 990.94 o 7 3 0 4207.46 4615.10 143.29 o 9 3 0 5214.71 6073.31 288.16 o 11 3 0 257.84 159.05 101.64 o 13 3 0 20.78 187.21 134.12 o 15 3 0 30.51 48.68 153.86 o 17 3 0 491.66 402.61 284.18 o 19 3 0 25.69 -198.69 198.69 o 21 3 0 14.59 -161.65 247.82 o 0 4 0 18045.60 17510.32 265.93 o 2 4 0 39701.25 40563.18 343.06 o 4 4 0 26948.25 28741.86 297.52 o 6 4 0 32292.54 32365.96 375.88 o 8 4 0 32040.99 31421.06 382.93 o 10 4 0 4961.43 4397.95 189.69 o 12 4 0 9260.20 9406.77 331.50 o 14 4 0 2.20 -73.95 143.24 o 16 4 0 2146.65 1957.92 245.92 o 18 4 0 4197.81 4006.22 343.41 o 20 4 0 4163.30 4013.69 368.11 o 1 5 0 9129.76 9398.15 157.19 o 3 5 0 40046.87 39428.72 365.73 o 5 5 0 329684.53 340760.63 2125.94 o 7 5 0 67173.75 64930.86 529.86 o 9 5 0 2689.91 2559.83 137.69 o 11 5 0 8084.74 7561.77 255.55 o 13 5 0 21752.37 21082.36 549.70 o 15 5 0 24913.32 24816.16 587.30 o 17 5 0 17129.00 16171.61 533.38 o 19 5 0 198.56 -88.29 259.36 o 21 5 0 2497.54 2332.51 393.05 o 0 6 0 142006.36 142380.50 1364.98 o 2 6 0 76279.08 76185.65 592.66 o 4 6 0 25868.03 26319.16 307.54 o 6 6 0 14827.95 13734.65 237.72 o 8 6 0 87983.73 84030.70 665.81 o 10 6 0 62290.85 60812.80 634.21 o 12 6 0 12930.70 12426.15 327.24 o 14 6 0 7.96 54.03 147.52 o 16 6 0 4731.59 5172.60 327.01 o 18 6 0 16925.28 16868.31 559.20 o 20 6 0 14047.53 14887.05 941.45 o 1 7 0 1794.14 1785.68 89.63 o 3 7 0 222847.05 225819.94 1486.76 o 5 7 0 254023.39 255211.41 1687.42 o 7 7 0 64479.41 63241.71 646.48 o 9 7 0 520.61 367.62 100.35 o 11 7 0 3745.39 3928.17 185.79 o 13 7 0 24740.64 24564.79 545.28 o 15 7 0 33501.65 33437.51 690.16 o 17 7 0 9355.18 9496.45 507.23 o 19 7 0 310.20 253.14 268.81 o 21 7 0 2830.86 3098.00 728.24 o 0 8 0 71149.48 71274.59 1186.82 o 2 8 0 47982.09 48371.89 561.90 o 4 8 0 639.90 655.84 83.69 o 6 8 0 9655.83 10268.22 224.96 o 8 8 0 62102.18 61468.64 621.26 o 10 8 0 35245.17 34543.58 468.10 o 12 8 0 3902.48 4048.77 201.73 o 14 8 0 643.27 276.23 211.75 o 16 8 0 4210.76 4857.33 384.80 o 18 8 0 6441.81 6349.96 467.01 o 20 8 0 4355.41 4407.93 444.12 o 1 9 0 1871.31 2103.84 127.27 o 3 9 0 8431.33 9017.43 197.82 o 5 9 0 3293.38 3094.35 139.44 o 7 9 0 514.12 493.80 102.68 o 9 9 0 459.95 631.23 162.81 o 11 9 0 6580.88 6334.00 231.35 o 13 9 0 1332.06 978.70 230.39 o 15 9 0 1012.53 1062.61 252.47 o 17 9 0 944.45 -30.34 228.33 o 19 9 0 0.39 160.17 273.76 o 0 10 0 31994.31 32125.58 842.91 o 2 10 0 9681.55 9909.77 214.66 o 4 10 0 1766.95 1758.37 118.84 o 6 10 0 591.13 647.67 104.85 o 8 10 0 5196.21 5073.70 216.85 o 10 10 0 1048.53 847.51 174.88 o 12 10 0 5004.21 4225.28 280.63 o 14 10 0 45.27 -6.41 259.26 o 16 10 0 917.27 561.25 259.03 o 18 10 0 704.80 1146.78 493.39 o 1 11 0 10331.44 10521.03 229.80 o 3 11 0 39765.21 39291.38 459.02 o 5 11 0 45013.87 44970.81 517.50 o 7 11 0 17596.67 17958.57 386.33 o 9 11 0 430.91 490.59 150.73 o 11 11 0 8697.99 9149.96 365.16 o 13 11 0 21741.73 20859.67 682.99 o 15 11 0 15207.83 15016.10 586.10 o 17 11 0 1734.57 1954.99 339.44 o 19 11 0 128.06 313.42 306.75 o 0 12 0 96576.16 96791.82 1180.92 o 2 12 0 82487.98 83052.78 754.94 o 4 12 0 4487.16 4267.30 203.15 o 6 12 0 26567.37 25978.11 459.97 o 8 12 0 59292.60 58668.86 1167.37 o 10 12 0 56379.22 55624.65 854.19 o 12 12 0 23337.32 22976.82 688.88 o 14 12 0 144.88 400.78 225.57 o 16 12 0 5405.20 6322.75 452.85 o 18 12 0 8215.03 8261.08 531.00 o 1 13 0 1094.89 1027.17 136.59 o 3 13 0 47228.04 49029.81 686.05 o 5 13 0 79963.45 79443.47 885.19 o 7 13 0 21599.14 22169.44 451.79 o 9 13 0 960.64 783.79 181.66 o 11 13 0 6435.22 5927.96 327.25 o 13 13 0 24168.76 23488.03 605.47 o 15 13 0 15354.37 17094.71 646.02 o 17 13 0 2151.64 1864.15 348.74 o 0 14 0 49380.39 46825.48 1032.01 o 2 14 0 36222.82 36830.30 550.79 o 4 14 0 5209.80 5283.33 239.02 o 6 14 0 2331.46 2555.28 201.14 o 8 14 0 10727.70 10735.29 381.06 o 10 14 0 16024.23 16687.88 492.11 o 12 14 0 4993.80 4813.00 367.04 o 14 14 0 69.33 -15.65 226.65 o 16 14 0 2849.71 2679.37 373.04 o 1 15 0 24.58 62.70 181.00 o 3 15 0 892.36 1191.18 187.84 o 5 15 0 3502.89 3941.61 233.16 o 7 15 0 651.68 781.05 297.19 o 9 15 0 8.66 -120.15 161.42 o 11 15 0 493.12 313.67 239.16 o 13 15 0 1049.76 1202.62 255.25 o 15 15 0 1979.16 1718.78 335.18 o 0 16 0 5782.38 5786.82 432.16 o 2 16 0 2666.97 3263.66 413.66 o 4 16 0 131.41 104.39 173.76 o 6 16 0 115.23 118.47 171.33 o 8 16 0 792.61 721.94 197.00 o 10 16 0 1442.21 1673.93 251.09 o 12 16 0 182.36 208.37 204.18 o 14 16 0 29.41 75.17 223.20 o 1 17 0 2997.28 3010.98 254.92 o 3 17 0 11719.89 11602.67 418.57 o 5 17 0 12476.86 12317.01 436.18 o 7 17 0 7923.04 7775.62 622.63 o 9 17 0 417.63 539.15 240.30 o 11 17 0 2204.44 1822.44 290.34 o 13 17 0 4144.63 4254.77 547.18 o 0 18 0 16244.76 17621.87 722.37 o 2 18 0 9988.16 10781.30 417.22 o 4 18 0 2459.18 2404.51 398.64 o 6 18 0 3585.01 3883.02 338.23 o 8 18 0 12816.62 12442.90 685.34 o 10 18 0 12563.00 14156.28 744.83 o 12 18 0 3140.81 3206.74 458.48 o 1 19 0 1609.70 1370.65 424.01 o 3 19 0 14083.74 14328.12 803.26 o 5 19 0 23443.43 24268.54 1153.45 o 7 19 0 10249.71 11736.11 1106.60 o 9 19 0 212.05 -402.08 402.08 o 11 19 0 3675.86 2903.49 747.22 o 0 20 0 9478.27 10359.09 1050.85 o 2 20 0 8697.18 8796.24 1102.45 o 4 20 0 1286.11 1644.39 443.42 o 6 20 0 547.74 160.12 521.87 o 8 20 0 6444.43 7608.61 1003.41 o 10 20 0 7208.09 6480.66 938.18 o 1 21 0 171.25 -3.51 375.30 o 3 21 0 2055.16 1428.16 467.78 o 5 21 0 2508.48 1990.22 743.66 o 7 21 0 946.65 1404.30 651.15 o 9 21 0 24.43 96.07 553.89 o 0 22 0 90.51 -87.77 595.40 o 2 22 0 16.55 17.14 379.48 o 4 22 0 0.19 -78.64 395.14 o 6 22 0 1.24 -466.12 466.12 o 1 23 0 532.55 1010.53 501.53 o -21 1 1 156.90 -214.27 312.48 o -19 1 1 1221.92 926.44 250.78 o -17 1 1 6860.44 5906.00 454.01 o -15 1 1 9886.22 9890.44 386.10 o -13 1 1 2665.68 2798.12 224.69 o -11 1 1 2398.69 2581.32 192.40 o -9 1 1 28298.90 27567.08 399.40 o -7 1 1 44004.31 42822.50 414.71 o -5 1 1 61938.00 62205.96 493.11 o -3 1 1 15766.70 16203.36 242.81 o 3 1 1 105324.57 109169.43 788.69 o 5 1 1 78410.39 79596.30 657.47 o 7 1 1 82.05 107.14 62.21 o 9 1 1 27250.89 29079.20 498.55 o 11 1 1 27522.27 26859.08 515.61 o 13 1 1 14125.37 13975.49 412.72 o 15 1 1 2848.00 3192.43 257.10 o 17 1 1 1328.92 1379.59 239.03 o 19 1 1 1684.14 1414.44 271.53 o 21 1 1 2068.52 1772.13 309.37 o -22 2 1 7342.31 8792.30 745.63 o -20 2 1 7393.98 6926.58 423.81 o -18 2 1 4445.88 4128.05 331.14 o -16 2 1 227.15 283.14 178.54 o -14 2 1 39058.20 37520.80 729.80 o -12 2 1 75103.61 73387.78 971.01 o -10 2 1 71615.48 71370.64 731.96 o -8 2 1 5704.67 5532.62 158.94 o -6 2 1 1663.87 2112.84 101.49 o -4 2 1 75213.29 74838.64 606.83 o -2 2 1 364065.13 367899.69 2369.69 o 0 2 1 234391.31 244375.19 2428.14 o 2 2 1 22824.38 23201.76 262.01 o 4 2 1 267906.47 271541.75 1669.34 o 6 2 1 134513.42 134712.47 1052.47 o 8 2 1 142032.61 144502.78 1537.05 o 10 2 1 29362.69 29659.62 425.46 o 12 2 1 482.37 47.57 130.26 o 14 2 1 16434.63 16352.82 527.80 o 16 2 1 27555.87 26265.38 621.81 o 18 2 1 9291.84 9667.68 447.80 o 20 2 1 2612.66 1706.95 298.00 o -21 3 1 861.04 1217.10 320.93 o -19 3 1 9393.00 9816.92 475.58 o -17 3 1 28697.11 28966.69 677.46 o -15 3 1 36176.47 33562.14 669.77 o -13 3 1 4808.60 5182.07 272.34 o -11 3 1 1528.30 1464.41 163.41 o -9 3 1 64902.27 62855.59 599.55 o -7 3 1 133310.91 132377.92 968.05 o -5 3 1 125363.47 125229.85 965.06 o -3 3 1 12371.72 12430.08 165.12 o -1 3 1 72583.36 77570.58 528.15 o 1 3 1 164347.14 170183.73 1160.89 o 3 3 1 1178474.12 1163042.13 7051.65 o 5 3 1 205236.22 206488.45 1228.72 o 7 3 1 3203.49 3163.09 219.29 o 9 3 1 80139.14 77572.20 763.76 o 11 3 1 89483.57 87150.14 875.03 o 13 3 1 52714.20 53738.99 813.22 o 15 3 1 11404.68 10843.56 408.70 o 17 3 1 296.58 288.47 189.81 o 19 3 1 9380.25 9197.13 478.77 o 21 3 1 11927.61 11986.19 721.75 o -20 4 1 8429.40 9252.33 471.94 o -18 4 1 1865.63 1843.14 267.54 o -16 4 1 3525.14 3212.45 280.04 o -14 4 1 17510.19 18154.21 475.83 o -12 4 1 50916.29 47759.05 826.35 o -10 4 1 28211.00 26660.48 381.53 o -8 4 1 210.83 436.82 82.28 o -6 4 1 13734.83 14223.45 211.97 o -4 4 1 162073.98 161657.78 1074.23 o -2 4 1 169404.66 170110.02 1089.39 o 0 4 1 65944.14 67654.11 594.36 o 2 4 1 23698.21 24064.10 299.91 o 4 4 1 62414.67 63726.70 510.47 o 6 4 1 279653.38 281388.41 1654.86 o 8 4 1 78260.56 76724.48 1192.39 o 10 4 1 18333.53 17426.08 348.19 o 12 4 1 148.38 85.47 128.86 o 14 4 1 19514.60 19335.23 498.52 o 16 4 1 37606.19 35072.20 792.11 o 18 4 1 14675.74 14860.12 518.00 o 20 4 1 1664.22 1908.49 301.95 o -21 5 1 1073.62 583.61 272.13 o -19 5 1 3600.30 3311.01 328.74 o -17 5 1 11253.10 11635.42 555.18 o -15 5 1 10406.02 11500.52 792.46 o -13 5 1 1870.90 1805.68 202.07 o -11 5 1 5516.63 5600.08 204.20 o -9 5 1 17307.10 16252.71 287.90 o -7 5 1 74341.91 73429.02 624.94 o -5 5 1 104115.51 106655.99 794.76 o -3 5 1 15449.66 15569.11 213.67 o -1 5 1 1952.52 2428.94 170.44 o 1 5 1 28044.20 28842.67 277.41 o 3 5 1 73016.35 71735.62 557.99 o 5 5 1 83004.62 86134.16 674.65 o 7 5 1 8668.48 8964.49 178.63 o 9 5 1 16444.47 16869.55 330.52 o 11 5 1 14500.53 14125.03 331.83 o 13 5 1 9975.69 10046.18 372.11 o 15 5 1 5753.09 5479.44 406.41 o 17 5 1 338.65 550.82 212.56 o 19 5 1 3556.00 3978.16 364.98 o 21 5 1 3320.65 3345.06 427.11 o -20 6 1 9.32 -254.70 254.70 o -18 6 1 2.09 102.79 202.81 o -16 6 1 86.28 -64.32 164.45 o -14 6 1 3328.97 2918.90 290.86 o -12 6 1 2718.24 2782.82 172.89 o -10 6 1 25.93 108.32 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335.74 o 13 7 1 1351.16 1502.92 212.84 o 15 7 1 1427.41 1659.12 280.44 o 17 7 1 3.42 -115.26 205.25 o 19 7 1 948.99 830.51 300.13 o -20 8 1 5050.25 5614.28 466.38 o -18 8 1 883.12 1012.97 300.79 o -16 8 1 5123.08 5024.52 398.61 o -14 8 1 17957.93 17804.22 493.01 o -12 8 1 23797.58 23701.18 414.53 o -10 8 1 34525.93 32507.56 648.09 o -8 8 1 1722.50 1645.91 129.84 o -6 8 1 14842.72 14468.85 262.54 o -4 8 1 77230.16 77002.76 661.53 o -2 8 1 104524.19 104363.64 859.54 o 0 8 1 52449.53 52839.58 482.43 o 2 8 1 311.07 482.74 68.76 o 4 8 1 49046.31 50137.44 488.12 o 6 8 1 31353.14 29556.49 377.58 o 8 8 1 77629.77 76894.00 652.14 o 10 8 1 23441.15 23099.51 560.35 o 12 8 1 4191.75 4037.66 226.60 o 14 8 1 15598.50 14709.45 539.82 o 16 8 1 14165.41 15241.25 587.79 o 18 8 1 7017.26 7268.31 486.78 o 20 8 1 1266.13 1146.02 320.91 o -19 9 1 5665.14 5544.77 813.22 o -17 9 1 22283.04 21143.59 696.97 o -15 9 1 19868.79 19282.44 628.84 o -13 9 1 5558.51 5697.29 305.00 o -11 9 1 6540.12 6744.39 267.40 o -9 9 1 57505.63 57071.50 692.27 o -7 9 1 103393.12 101329.00 871.65 o -5 9 1 53081.98 49256.04 517.47 o -3 9 1 15912.80 17550.96 275.38 o -1 9 1 32447.92 32413.67 369.94 o 1 9 1 220836.09 223580.80 1728.63 o 3 9 1 117640.70 117011.19 902.61 o 5 9 1 34168.09 32950.96 402.58 o 7 9 1 2.91 -1.77 84.23 o 9 9 1 36790.56 35086.06 461.99 o 11 9 1 69797.73 66479.18 918.40 o 13 9 1 32421.04 33811.84 776.09 o 15 9 1 4919.74 5213.06 386.17 o 17 9 1 444.40 435.19 258.48 o 19 9 1 5460.62 5529.42 607.20 o -18 10 1 2165.80 2134.85 452.62 o -16 10 1 1825.30 1368.58 298.53 o -14 10 1 12915.03 12591.54 523.23 o -12 10 1 45400.78 44454.83 755.77 o -10 10 1 46917.45 46385.99 642.07 o -8 10 1 7548.84 7167.53 253.27 o -6 10 1 14519.89 14562.56 285.16 o -4 10 1 71149.72 69741.92 652.36 o -2 10 1 172969.34 170534.98 1232.78 o 0 10 1 121261.19 125206.05 959.56 o 2 10 1 174.06 356.68 80.13 o 4 10 1 17455.84 16627.28 279.25 o 6 10 1 79545.47 78075.97 728.00 o 8 10 1 75356.68 74645.71 938.96 o 10 10 1 19393.45 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