#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:56 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181259 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/37/2233729.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_2233729_Fobs loop_ _publ_author_name 'Zhang, Songlin' 'Wu, Feng' 'Ding, Yuqiang' _publ_section_title ; Aqua(benzamidato-\kN)bis[3,5-difluoro-2-(pyridin-2-yl)phenyl-\kC^1^]iridium(III) methanol monosolvate ; _journal_coeditor_code BR2185 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m310 _journal_volume 68 _journal_year 2012 _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 129.391 _cell_angle_gamma 90.000 _cell_length_a 29.5444 _cell_length_b 11.6258 _cell_length_c 20.2467 _exptl_crystal_F_000 2960.00 _reflns_d_resolution_high 0.7699 _cod_data_source_file br2185Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wufeng-4-13-1a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 724.76 _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 4 0 0 148767.98 146393.77 2495.40 o 6 0 0 5214.55 6734.15 862.19 o 8 0 0 374.37 1411.21 251.89 o 10 0 0 182471.52 192286.22 2714.15 o 12 0 0 68682.88 67335.28 1205.34 o 14 0 0 38866.68 38232.48 1041.16 o 16 0 0 47721.60 46941.73 1327.38 o 18 0 0 352.01 779.11 216.00 o 20 0 0 42978.39 48438.54 1479.20 o 22 0 0 16469.38 15748.59 1121.67 o 24 0 0 11556.16 13172.13 1742.09 o 26 0 0 26943.77 26421.91 2393.55 o 28 0 0 2469.22 2240.05 465.40 o 3 1 0 137622.42 140469.23 1133.14 o 5 1 0 127000.90 132784.31 936.61 o 7 1 0 160934.16 171885.64 1002.35 o 9 1 0 50350.78 48932.94 625.76 o 11 1 0 10209.54 10100.49 345.82 o 13 1 0 52998.70 52863.60 628.68 o 15 1 0 3209.75 3308.88 231.61 o 17 1 0 13157.88 13943.89 492.49 o 19 1 0 8647.69 9353.74 527.91 o 21 1 0 2399.97 2097.17 176.05 o 23 1 0 14004.28 14405.68 828.26 o 25 1 0 1396.30 2151.58 396.58 o 27 1 0 2613.29 2199.67 570.80 o 29 1 0 4150.25 4928.75 677.72 o 0 2 0 1422.03 492.02 103.84 o 2 2 0 17425.40 11332.81 500.88 o 6 2 0 24755.05 22405.03 522.69 o 8 2 0 27190.74 26690.38 625.44 o 10 2 0 10074.30 9481.37 317.60 o 12 2 0 8576.31 9428.85 281.50 o 14 2 0 869.32 1119.11 149.89 o 16 2 0 4264.69 4406.14 301.92 o 18 2 0 2722.69 2872.63 291.02 o 20 2 0 7541.83 7609.56 481.69 o 22 2 0 2916.08 3002.15 372.77 o 24 2 0 72.65 467.38 138.32 o 26 2 0 1046.56 1412.48 352.71 o 28 2 0 845.34 1043.67 221.50 o 1 3 0 25684.07 22867.53 655.07 o 3 3 0 114511.16 107858.85 1220.48 o 5 3 0 5900.97 5712.30 295.12 o 7 3 0 178702.28 187384.80 1117.72 o 9 3 0 112341.43 114470.74 1164.01 o 11 3 0 52292.40 51688.09 594.13 o 13 3 0 100217.52 101272.49 1272.50 o 15 3 0 2746.93 3085.64 239.28 o 17 3 0 43214.02 43409.93 795.23 o 19 3 0 40787.27 43401.58 1200.11 o 21 3 0 535.84 799.68 170.00 o 23 3 0 27527.06 28740.97 1206.60 o 25 3 0 7551.67 6609.94 529.44 o 27 3 0 8875.22 7853.06 956.19 o 29 3 0 6375.96 5391.83 1564.66 o 0 4 0 33855.92 26368.28 883.28 o 2 4 0 13028.48 12947.28 346.43 o 4 4 0 81181.98 74311.20 957.18 o 6 4 0 134827.17 132898.08 1279.97 o 8 4 0 2191.46 2389.36 199.40 o 10 4 0 58717.02 53914.45 695.00 o 12 4 0 24044.39 25317.80 482.38 o 14 4 0 21075.95 21587.38 619.21 o 16 4 0 68643.49 71779.52 1416.47 o 18 4 0 35.53 356.42 128.60 o 20 4 0 40768.54 39829.68 975.18 o 22 4 0 6217.04 6603.19 1224.42 o 24 4 0 2305.02 1981.50 259.62 o 26 4 0 8027.49 7845.58 1470.73 o 28 4 0 145.33 207.51 319.20 o 1 5 0 3368.41 2124.02 182.00 o 3 5 0 1083.96 1464.71 123.52 o 5 5 0 1924.30 1535.71 136.94 o 7 5 0 6932.91 6271.06 347.26 o 9 5 0 1457.89 1749.58 172.31 o 11 5 0 193.32 333.82 109.77 o 13 5 0 1852.43 2285.06 184.80 o 15 5 0 112.64 333.72 135.86 o 17 5 0 104.27 112.11 93.14 o 19 5 0 17.52 321.82 212.26 o 21 5 0 2.36 86.29 93.48 o 23 5 0 712.03 479.81 311.35 o 25 5 0 391.44 327.07 270.81 o 27 5 0 38.38 307.78 448.01 o 0 6 0 31043.05 26952.43 792.37 o 2 6 0 1483.02 1530.22 156.65 o 4 6 0 88592.57 84417.93 897.56 o 6 6 0 102946.80 102886.23 1897.54 o 8 6 0 247.96 726.17 139.85 o 10 6 0 64251.21 65054.77 1195.46 o 12 6 0 17708.38 16906.14 482.12 o 14 6 0 25041.67 26591.09 1108.52 o 16 6 0 33518.95 32682.01 1388.80 o 18 6 0 641.91 811.55 193.58 o 20 6 0 21328.88 22138.32 822.38 o 22 6 0 6380.43 7385.36 871.78 o 24 6 0 2790.69 3221.28 663.93 o 26 6 0 7166.95 8308.44 1313.80 o 1 7 0 54758.29 55568.61 912.50 o 3 7 0 112468.73 111937.83 1395.22 o 5 7 0 427.17 392.01 128.18 o 7 7 0 71993.18 69779.15 1094.85 o 9 7 0 51531.57 50398.30 853.24 o 11 7 0 19378.88 18851.42 556.63 o 13 7 0 47161.59 47541.93 976.34 o 15 7 0 786.11 923.67 185.71 o 17 7 0 16238.37 18037.86 1015.41 o 19 7 0 25493.69 26733.49 1256.00 o 21 7 0 1438.25 940.99 398.43 o 23 7 0 17484.06 18605.51 971.02 o 25 7 0 2032.60 2402.90 453.40 o 0 8 0 12394.09 10957.43 651.44 o 2 8 0 4856.47 5078.06 323.14 o 4 8 0 3193.34 2717.32 183.28 o 6 8 0 2527.19 2614.62 195.22 o 8 8 0 2004.31 1711.47 146.04 o 10 8 0 2449.78 2015.11 187.32 o 12 8 0 4412.16 3925.58 287.90 o 14 8 0 4215.09 3832.12 248.86 o 16 8 0 4195.47 4117.26 494.85 o 18 8 0 79.84 277.11 77.06 o 20 8 0 2634.45 3369.17 596.22 o 22 8 0 794.02 1523.85 502.08 o 24 8 0 409.86 174.90 347.00 o 1 9 0 11250.32 10616.32 498.66 o 3 9 0 33369.78 32452.93 619.98 o 5 9 0 15.59 243.59 134.13 o 7 9 0 10668.90 10028.69 457.84 o 9 9 0 10585.05 10754.63 443.41 o 11 9 0 950.97 873.08 154.15 o 13 9 0 10347.35 10099.68 557.33 o 15 9 0 686.66 780.65 143.59 o 17 9 0 10329.20 10911.93 1167.40 o 19 9 0 4066.78 4663.20 742.90 o 21 9 0 222.33 579.78 364.23 o 23 9 0 2975.09 3850.01 676.14 o 0 10 0 42553.13 42752.88 1352.21 o 2 10 0 7123.57 7161.60 467.37 o 4 10 0 31296.89 29781.16 768.65 o 6 10 0 39439.98 41466.52 820.17 o 8 10 0 571.58 453.25 192.22 o 10 10 0 33430.55 33289.41 1121.40 o 12 10 0 8000.79 7456.34 381.55 o 14 10 0 10881.85 10391.95 944.93 o 16 10 0 28015.54 26820.66 1621.32 o 18 10 0 49.37 976.89 577.72 o 20 10 0 11683.11 11136.68 1199.63 o 22 10 0 4241.66 3261.66 553.94 o 1 11 0 3768.05 3004.16 257.85 o 3 11 0 14992.54 14585.49 742.75 o 5 11 0 73.56 409.46 170.84 o 7 11 0 9265.46 10041.61 671.54 o 9 11 0 3167.83 2923.80 440.13 o 11 11 0 898.87 786.56 242.29 o 13 11 0 8380.76 8644.10 1052.24 o 15 11 0 557.05 690.78 551.40 o 17 11 0 3778.26 3346.34 571.54 o 19 11 0 1946.40 2450.58 505.94 o 0 12 0 4203.76 3101.63 929.40 o 2 12 0 3553.94 3295.12 530.39 o 4 12 0 363.21 290.28 180.76 o 6 12 0 1051.40 966.09 180.62 o 8 12 0 461.59 556.31 180.47 o 10 12 0 2907.87 2228.20 483.61 o 12 12 0 1517.73 1547.69 466.93 o 14 12 0 768.38 820.12 569.69 o 16 12 0 1451.21 1625.39 458.26 o 1 13 0 6638.27 6996.35 602.49 o 3 13 0 23875.04 25599.44 1353.39 o 5 13 0 1503.14 1845.37 300.83 o 7 13 0 11905.62 12809.97 512.23 o 9 13 0 7196.88 7310.41 670.48 o 11 13 0 3358.47 3837.80 540.09 o 13 13 0 10182.25 9785.30 1451.86 o 15 13 0 677.00 974.35 413.28 o 0 14 0 11633.20 11647.38 1257.40 o 2 14 0 1429.20 1600.86 433.00 o 4 14 0 6931.90 7406.16 1323.02 o 6 14 0 6935.84 7335.62 1103.06 o 8 14 0 92.24 688.19 509.01 o 10 14 0 6073.19 7332.40 852.47 o 1 15 0 163.28 436.63 236.08 o 3 15 0 14.91 124.53 229.71 o -29 1 1 2081.84 1441.22 285.61 o -27 1 1 11557.76 9335.20 922.74 o -25 1 1 17073.16 17366.25 1052.50 o -23 1 1 16.85 267.66 113.29 o -21 1 1 17357.42 16657.65 1735.21 o -19 1 1 13124.84 13537.52 611.81 o -17 1 1 26356.09 27057.27 865.52 o -15 1 1 64910.59 66622.53 913.89 o -13 1 1 2360.46 3055.29 199.59 o -11 1 1 38330.88 32918.04 469.41 o -9 1 1 153025.05 173944.22 1439.63 o -7 1 1 21088.20 20490.57 504.07 o -5 1 1 421247.03 386593.44 4099.38 o 3 1 1 66638.95 74721.23 834.05 o 5 1 1 137103.80 133108.70 847.25 o 7 1 1 3581.70 4395.29 162.68 o 9 1 1 57244.92 53107.94 672.91 o 11 1 1 80636.87 87890.05 888.84 o 13 1 1 2595.31 2973.02 287.26 o 15 1 1 65648.48 69451.96 991.58 o 17 1 1 15185.34 14860.09 1052.86 o 19 1 1 2352.10 2214.92 281.98 o 21 1 1 22353.52 23130.92 1358.48 o 23 1 1 1368.97 1070.14 340.19 o 25 1 1 12054.73 9992.50 1281.42 o 27 1 1 5985.12 7036.09 1464.41 o -30 2 1 2036.19 1962.88 704.63 o -28 2 1 16429.32 15900.65 1227.45 o -26 2 1 1729.91 818.69 488.84 o -24 2 1 20607.13 21677.90 1830.12 o -22 2 1 24111.88 25133.56 707.20 o -20 2 1 5892.46 5396.98 435.50 o -18 2 1 46109.15 49237.08 779.47 o -16 2 1 19226.73 18674.77 489.97 o -14 2 1 27445.67 26596.82 533.03 o -12 2 1 143989.83 146925.30 1556.94 o -10 2 1 6559.16 7795.05 260.63 o -8 2 1 374788.81 385694.31 2876.37 o -6 2 1 34220.35 32630.13 767.89 o -4 2 1 300408.63 316354.81 1981.15 o -2 2 1 173605.13 170999.86 3392.50 o 0 2 1 3665.90 3703.53 145.81 o 2 2 1 78693.87 76167.22 1250.58 o 4 2 1 133670.78 134532.80 801.93 o 6 2 1 26960.90 25648.09 610.30 o 8 2 1 245563.28 260147.44 2404.92 o 10 2 1 10391.74 9027.60 291.55 o 12 2 1 33194.02 31459.82 610.18 o 14 2 1 59098.39 58440.17 971.38 o 16 2 1 13389.50 12617.43 490.39 o 18 2 1 59502.00 59387.82 1354.07 o 20 2 1 8635.34 7961.77 1058.67 o 22 2 1 12533.20 12063.90 919.83 o 24 2 1 20561.60 21042.69 743.27 o 26 2 1 17.93 845.76 441.25 o 28 2 1 11510.58 13111.66 1338.02 o -29 3 1 267.23 460.81 176.36 o -27 3 1 133.45 162.20 261.37 o -25 3 1 3805.82 3513.49 436.90 o -23 3 1 972.33 1018.64 177.48 o -21 3 1 424.70 534.22 163.48 o -19 3 1 3029.29 3237.48 285.29 o -17 3 1 2497.48 2412.53 211.18 o -15 3 1 42456.44 42129.15 734.55 o -13 3 1 8045.48 8205.12 435.73 o -11 3 1 36949.02 37570.22 605.65 o -9 3 1 10572.11 13113.29 429.82 o -7 3 1 242.39 177.26 82.17 o -5 3 1 478.58 859.31 115.69 o -3 3 1 8133.06 8631.44 317.72 o -1 3 1 28574.03 31791.18 432.91 o 1 3 1 24007.36 20212.18 504.89 o 3 3 1 503.78 484.78 82.19 o 5 3 1 20927.66 19352.95 460.86 o 7 3 1 20598.67 20171.66 586.60 o 9 3 1 1647.92 2096.17 156.02 o 11 3 1 3867.95 3760.78 296.56 o 13 3 1 0.30 216.81 77.13 o 15 3 1 16096.93 15629.37 551.75 o 17 3 1 716.98 1110.95 151.93 o 19 3 1 268.15 388.13 151.36 o 21 3 1 3608.31 3353.25 264.35 o 23 3 1 194.40 515.98 115.58 o 25 3 1 2095.59 2154.89 439.22 o 27 3 1 400.01 257.62 330.93 o -28 4 1 3979.48 3741.30 1056.18 o -26 4 1 556.56 702.73 295.47 o -24 4 1 8249.68 8662.66 846.87 o -22 4 1 8048.73 7723.19 532.45 o -20 4 1 601.50 836.76 180.78 o -18 4 1 18846.20 19161.00 1750.38 o -16 4 1 21150.13 21729.27 645.86 o -14 4 1 42437.07 43427.59 882.67 o -12 4 1 51576.40 51643.79 396.66 o -10 4 1 10012.55 10091.67 379.73 o -8 4 1 35122.16 31959.36 542.50 o -6 4 1 80349.62 75220.12 1046.36 o -4 4 1 26924.04 22583.41 604.27 o -2 4 1 51871.28 49979.98 605.45 o 0 4 1 163.29 458.06 99.98 o 2 4 1 37682.98 34845.07 780.85 o 4 4 1 76159.55 73025.55 1071.74 o 6 4 1 20040.43 17066.89 452.75 o 8 4 1 39922.99 39016.86 840.67 o 10 4 1 102.75 77.73 68.52 o 12 4 1 32474.28 32203.16 749.60 o 14 4 1 25797.03 26360.06 631.11 o 16 4 1 1159.50 1277.96 140.78 o 18 4 1 23993.27 24032.94 543.29 o 20 4 1 4303.92 5103.90 587.67 o 22 4 1 5306.82 4759.81 591.80 o 24 4 1 7210.48 8329.78 647.86 o 26 4 1 406.12 482.68 216.82 o -27 5 1 2920.26 6808.22 1090.32 o -25 5 1 15172.34 16174.39 788.12 o -23 5 1 66.72 351.80 180.86 o -21 5 1 46226.68 49363.66 1617.15 o -19 5 1 28954.05 28282.69 945.47 o -17 5 1 22675.19 22447.02 1143.63 o -15 5 1 98526.88 104581.38 1473.45 o -13 5 1 2479.87 2485.09 168.11 o -11 5 1 112108.82 118522.90 1503.49 o -9 5 1 68460.20 67359.81 793.18 o -7 5 1 10309.98 7985.13 307.04 o -5 5 1 202308.64 198936.48 1922.17 o -3 5 1 42879.77 41920.10 543.90 o -1 5 1 97462.48 94662.55 969.23 o 1 5 1 68150.76 62004.18 724.54 o 3 5 1 2048.17 1831.50 191.09 o 5 5 1 171481.08 170932.47 1639.68 o 7 5 1 48708.76 46577.32 883.99 o 9 5 1 66445.61 69204.91 1055.07 o 11 5 1 97299.38 94490.63 2089.49 o 13 5 1 23.87 164.75 127.18 o 15 5 1 57020.34 58215.42 1175.59 o 17 5 1 44234.70 45019.30 783.21 o 19 5 1 17932.17 18556.16 936.02 o 21 5 1 29557.61 30152.99 1270.97 o 23 5 1 93.47 247.69 315.39 o 25 5 1 4903.74 5123.16 956.17 o 27 5 1 5278.18 5163.12 736.98 o -26 6 1 497.56 -98.26 335.69 o -24 6 1 9292.49 9519.79 590.17 o -22 6 1 3725.69 3957.95 679.14 o -20 6 1 4235.65 3984.13 461.59 o -18 6 1 18581.32 18117.53 845.88 o -16 6 1 6869.59 5990.36 327.84 o -14 6 1 9373.53 9223.62 346.85 o -12 6 1 24701.31 22632.50 580.68 o -10 6 1 259.26 573.98 120.69 o -8 6 1 39026.06 39678.01 843.53 o -6 6 1 27259.64 24908.23 407.08 o -4 6 1 11282.03 10900.76 267.91 o -2 6 1 27040.22 22272.56 631.62 o 0 6 1 8793.05 10854.47 339.37 o 2 6 1 40502.39 39590.00 525.64 o 4 6 1 30820.05 29158.02 414.08 o 6 6 1 27179.61 25929.47 554.82 o 8 6 1 35398.99 30926.94 579.36 o 10 6 1 4971.12 5165.13 194.00 o 12 6 1 37852.06 38175.59 920.25 o 14 6 1 9702.93 9601.40 566.73 o 16 6 1 3764.74 3777.21 366.42 o 18 6 1 9044.07 10484.54 810.97 o 20 6 1 4858.34 4121.65 505.92 o 22 6 1 1673.97 1348.69 319.15 o 24 6 1 4656.82 4530.00 691.94 o 26 6 1 37.73 67.97 457.15 o -27 7 1 160.87 554.83 471.21 o -25 7 1 1593.36 1543.46 411.70 o -23 7 1 536.82 638.35 208.61 o -21 7 1 4525.65 4050.22 423.23 o -19 7 1 1499.95 1663.78 331.35 o -17 7 1 77.03 463.21 163.65 o -15 7 1 2787.23 2755.26 242.52 o -13 7 1 65.77 225.19 88.16 o -11 7 1 7851.91 7126.84 288.02 o -9 7 1 6270.39 6108.10 242.52 o -7 7 1 5106.24 5217.70 248.20 o -5 7 1 8723.40 7987.80 260.56 o -3 7 1 141.86 -41.92 103.73 o -1 7 1 4840.12 3532.65 217.63 o 1 7 1 10182.81 10165.56 424.09 o 3 7 1 299.29 426.37 138.04 o 5 7 1 13857.64 14188.48 393.66 o 7 7 1 8255.02 7913.14 268.44 o 9 7 1 84.55 299.90 175.17 o 11 7 1 6157.62 6521.84 309.76 o 13 7 1 375.42 439.30 114.64 o 15 7 1 8107.30 7923.52 387.81 o 17 7 1 45.32 374.62 154.94 o 19 7 1 488.25 430.32 90.84 o 21 7 1 970.91 983.87 412.70 o 23 7 1 289.57 964.15 556.21 o 25 7 1 849.51 1253.23 503.77 o -26 8 1 245.57 1011.67 520.32 o -24 8 1 9741.03 12286.84 1354.08 o -22 8 1 11659.13 11525.81 814.89 o -20 8 1 762.61 1256.10 439.45 o -18 8 1 30047.69 35026.67 1354.19 o -16 8 1 826.13 1150.20 197.46 o -14 8 1 30802.30 28728.33 655.89 o -12 8 1 47373.50 47413.33 985.77 o -10 8 1 244.76 575.82 161.60 o -8 8 1 74255.16 72338.95 1421.89 o -6 8 1 16171.34 15192.97 452.73 o -4 8 1 19792.00 18937.71 575.45 o -2 8 1 78847.10 74141.73 1179.86 o 0 8 1 3568.71 3643.49 265.47 o 2 8 1 78093.70 79004.52 1084.73 o 4 8 1 52695.71 52642.75 781.19 o 6 8 1 10364.42 9300.02 526.04 o 8 8 1 64056.51 64618.29 1000.48 o 10 8 1 506.14 647.18 130.83 o 12 8 1 43398.79 43512.07 1191.56 o 14 8 1 24960.11 25321.88 872.45 o 16 8 1 411.44 320.73 119.76 o 18 8 1 12583.83 14658.45 1529.23 o 20 8 1 4046.91 2712.70 584.80 o 22 8 1 5653.99 6171.14 996.03 o 24 8 1 8123.94 8961.49 1468.67 o -23 9 1 8.22 616.15 401.97 o -21 9 1 14250.09 13075.19 852.20 o -19 9 1 6324.90 6382.76 524.28 o -17 9 1 2633.76 2653.89 303.86 o -15 9 1 13285.00 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