#------------------------------------------------------------------------------ #$Date: 2010-04-11 15:29:29 +0300 (Sun, 11 Apr 2010) $ #$Revision: 1088 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2017567.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_2017567_Fobs loop_ _publ_author_name 'Hinkle, Lindsay M.' 'Young, Jr, Victor G.' 'Mann, Kent R.' _publ_section_title ; Mono- and bis-tolylterpyridine iridium(III) complexes ; _journal_coeditor_code GZ3173 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m62 _journal_page_last m64 _journal_volume 66 _journal_year 2010 _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 105.639 _cell_angle_gamma 90.000 _cell_length_a 14.6977 _cell_length_b 16.3737 _cell_length_c 21.4201 _exptl_crystal_F_000 2672.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file gz3173IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' 09034a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 705.18 _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 81719.91 90887.66 2968.02 o 4 0 0 152104.53 159176.00 11969.49 o 6 0 0 13613.02 14385.11 844.62 o 8 0 0 12878.22 9974.83 466.72 o 10 0 0 36132.37 36044.94 1375.67 o 12 0 0 12333.83 14588.52 765.71 o 3 1 0 67301.52 53721.97 882.01 o 5 1 0 32299.83 31643.16 636.97 o 7 1 0 2353.10 2442.46 323.51 o 9 1 0 15593.35 15279.55 512.05 o 11 1 0 22.68 94.80 323.99 o 13 1 0 1316.10 775.60 402.13 o 0 2 0 21757.36 44794.30 1443.90 o 2 2 0 195003.22 240567.20 4851.48 o 4 2 0 5763.96 9055.72 203.82 o 6 2 0 55926.89 54511.70 1063.12 o 8 2 0 22919.58 23739.42 538.00 o 10 2 0 17569.23 18927.83 483.05 o 12 2 0 9773.92 10443.81 674.03 o 14 2 0 7902.16 7296.60 614.65 o 1 3 0 19704.13 14328.98 258.17 o 3 3 0 36195.71 39364.10 873.90 o 5 3 0 15934.19 18053.90 354.77 o 7 3 0 51275.80 51218.80 1022.89 o 9 3 0 345.66 175.53 158.79 o 11 3 0 22273.79 21323.08 992.81 o 13 3 0 6361.04 6312.12 575.06 o 15 3 0 5541.66 5561.52 612.56 o 0 4 0 139086.05 141127.34 5226.86 o 2 4 0 7733.84 7598.46 762.06 o 4 4 0 13032.55 13078.43 314.78 o 6 4 0 9326.00 10509.12 313.00 o 8 4 0 16782.44 18803.78 484.89 o 10 4 0 16510.54 16262.80 583.43 o 12 4 0 4836.63 5046.89 535.47 o 14 4 0 3132.97 2888.32 577.14 o 16 4 0 1530.49 686.01 522.45 o 1 5 0 86559.60 77274.52 2176.53 o 3 5 0 14337.11 14788.05 837.07 o 5 5 0 17421.71 12932.77 637.41 o 7 5 0 26419.88 25732.28 613.98 o 9 5 0 43755.87 43161.09 1161.93 o 11 5 0 16926.09 17136.31 645.90 o 13 5 0 5064.50 4910.93 562.56 o 15 5 0 6294.72 5145.33 615.69 o 17 5 0 3665.23 4597.88 648.51 o 0 6 0 28246.68 23418.57 614.54 o 2 6 0 4876.88 4057.25 195.70 o 4 6 0 2351.25 2106.87 225.88 o 6 6 0 3001.50 2913.47 270.48 o 8 6 0 5430.72 5572.46 285.88 o 10 6 0 166.83 -131.30 272.13 o 12 6 0 1109.38 663.09 413.06 o 14 6 0 5.48 93.24 463.07 o 16 6 0 50.10 -370.87 524.53 o 1 7 0 12977.37 13566.53 292.49 o 3 7 0 46652.02 43911.18 900.47 o 5 7 0 5708.39 5668.41 503.97 o 7 7 0 27034.67 28558.11 837.01 o 9 7 0 8732.94 8902.87 372.81 o 11 7 0 14611.45 14916.66 1505.37 o 13 7 0 6105.72 6478.29 638.61 o 15 7 0 4619.48 4141.58 694.86 o 0 8 0 488.60 326.17 174.10 o 2 8 0 38307.08 33877.68 617.06 o 4 8 0 29851.55 26423.48 607.65 o 6 8 0 12901.03 11133.24 707.60 o 8 8 0 5084.76 4511.13 365.41 o 10 8 0 286.45 -67.18 235.68 o 12 8 0 135.31 -171.95 317.75 o 14 8 0 547.85 282.84 482.86 o 16 8 0 429.60 381.29 595.38 o 1 9 0 39815.32 34784.95 645.08 o 3 9 0 6372.67 6348.75 289.41 o 5 9 0 28478.71 26231.14 628.62 o 7 9 0 9115.12 7944.62 445.49 o 9 9 0 14545.67 15282.09 622.49 o 11 9 0 7176.37 7985.20 396.15 o 13 9 0 4520.58 5145.85 761.02 o 15 9 0 2121.33 1613.71 634.44 o 0 10 0 62175.37 62728.76 1544.45 o 2 10 0 2431.64 2606.73 237.60 o 4 10 0 14120.69 15278.52 446.52 o 6 10 0 4510.46 4130.18 425.30 o 8 10 0 6057.29 5288.61 736.80 o 10 10 0 3065.04 3428.68 355.54 o 12 10 0 1781.51 1733.40 556.57 o 14 10 0 2146.59 1853.84 619.86 o 1 11 0 2634.75 2216.01 205.66 o 3 11 0 13680.33 14043.52 439.68 o 5 11 0 168.73 248.98 319.58 o 7 11 0 5685.72 5668.97 582.87 o 9 11 0 934.58 934.55 354.72 o 11 11 0 2314.13 2835.42 362.95 o 13 11 0 734.59 617.94 414.20 o 0 12 0 2026.52 1645.60 288.92 o 2 12 0 23710.48 24738.66 640.23 o 4 12 0 6998.53 6803.35 339.70 o 6 12 0 12619.26 12555.58 569.06 o 8 12 0 5513.35 5364.91 440.77 o 10 12 0 1999.79 2014.34 504.48 o 12 12 0 4987.66 5671.23 408.59 o 14 12 0 3129.74 3823.32 770.39 o 1 13 0 1302.31 1547.18 259.93 o 3 13 0 247.78 254.26 406.03 o 5 13 0 512.54 335.68 256.68 o 7 13 0 65.48 43.33 404.73 o 9 13 0 286.05 -171.63 348.51 o 11 13 0 49.81 -339.38 339.38 o 13 13 0 18.94 285.61 428.13 o 0 14 0 9753.15 11266.81 789.15 o 2 14 0 6085.63 5945.56 500.03 o 4 14 0 10003.74 9750.06 603.05 o 6 14 0 5750.04 5482.20 435.41 o 8 14 0 8884.25 9352.23 548.16 o 10 14 0 2475.22 3885.57 859.99 o 12 14 0 2179.99 3136.66 424.27 o 1 15 0 657.33 376.93 350.60 o 3 15 0 40.07 -142.95 240.36 o 5 15 0 402.99 -16.67 329.32 o 7 15 0 379.48 332.53 365.61 o 9 15 0 1018.22 752.43 419.63 o 11 15 0 102.32 -399.66 399.66 o 0 16 0 651.81 228.67 514.64 o 2 16 0 1405.67 1236.13 395.46 o 4 16 0 1421.88 1129.91 298.76 o 6 16 0 2891.24 3198.60 456.27 o 8 16 0 3634.08 3483.47 499.62 o 10 16 0 1366.65 1379.71 465.91 o 1 17 0 1417.50 1766.03 435.48 o 3 17 0 2414.55 3735.06 513.01 o 5 17 0 1206.51 1045.61 389.96 o 7 17 0 1874.95 2370.05 532.87 o 9 17 0 1041.51 1487.57 466.75 o 0 18 0 1840.55 2283.05 670.90 o 2 18 0 17.26 -410.06 410.06 o 4 18 0 240.45 145.85 612.56 o 6 18 0 617.82 696.36 575.84 o 8 18 0 418.65 734.72 1172.52 o 1 19 0 1943.95 2612.40 1149.86 o 3 19 0 692.86 687.94 463.82 o 5 19 0 2613.95 3006.57 793.31 o 0 20 0 168.58 193.25 670.90 o 2 20 0 1.17 -401.29 479.87 o -15 1 1 7027.30 6349.63 622.46 o -13 1 1 6050.30 6087.15 374.52 o -11 1 1 13492.03 13411.52 1001.67 o -9 1 1 27893.02 31064.60 997.57 o -7 1 1 49133.07 54969.42 1079.86 o -5 1 1 48160.27 56495.71 1924.45 o -3 1 1 22667.08 26442.30 521.40 o -1 1 1 197721.09 264319.81 4184.23 o 1 1 1 77856.89 100572.60 1603.07 o 3 1 1 78230.41 89300.08 1505.40 o 5 1 1 52714.72 66036.48 2328.09 o 7 1 1 42050.12 51150.06 1493.70 o 9 1 1 28842.42 29928.24 919.07 o 11 1 1 12667.31 12333.66 477.03 o 13 1 1 16695.41 16060.03 855.30 o -16 2 1 1388.68 1208.98 508.91 o -14 2 1 3553.60 3905.10 507.87 o -12 2 1 3967.62 3969.86 309.99 o -10 2 1 6806.72 5443.72 255.76 o -8 2 1 511.31 565.66 251.80 o -6 2 1 6014.78 6865.70 219.75 o -4 2 1 28901.50 28277.78 522.75 o -2 2 1 6270.86 3719.74 98.21 o 0 2 1 64712.84 69301.59 1361.70 o 2 2 1 13579.30 10086.15 225.16 o 4 2 1 45149.55 40572.32 865.03 o 6 2 1 28917.31 35442.59 720.03 o 8 2 1 4653.83 4797.72 452.96 o 10 2 1 8417.66 8281.35 357.34 o 12 2 1 2943.49 2459.63 474.01 o 14 2 1 4846.59 5310.46 569.33 o -15 3 1 6234.20 7356.50 666.22 o -13 3 1 8901.38 8548.82 644.86 o -11 3 1 12677.32 10666.23 671.42 o -9 3 1 35833.31 35569.14 768.21 o -7 3 1 26655.01 29703.89 638.45 o -5 3 1 39565.96 39584.90 690.83 o -3 3 1 77519.52 74639.21 1404.95 o -1 3 1 53149.81 51568.85 1156.63 o 1 3 1 32398.11 24339.26 416.72 o 3 3 1 48374.38 44646.12 937.57 o 5 3 1 21462.54 23935.77 608.33 o 7 3 1 74896.52 76629.56 1294.49 o 9 3 1 10272.57 10155.15 317.29 o 11 3 1 6380.24 5574.55 525.06 o 13 3 1 6998.26 6686.12 590.17 o 15 3 1 4959.90 4509.33 580.27 o -16 4 1 4321.50 3612.88 683.41 o -14 4 1 3925.62 3649.34 611.52 o -12 4 1 4753.69 4488.49 525.06 o -10 4 1 7714.10 9956.98 626.11 o -8 4 1 17480.55 20236.76 493.49 o -6 4 1 9146.78 10834.39 384.29 o -4 4 1 36603.56 36155.08 727.96 o -2 4 1 4541.79 6735.95 324.42 o 0 4 1 1207.54 1449.64 92.53 o 2 4 1 10601.16 14425.53 332.13 o 4 4 1 9733.26 10526.07 357.24 o 6 4 1 33002.31 39252.04 795.39 o 8 4 1 14927.84 17062.39 641.59 o 10 4 1 25463.71 27364.77 2132.00 o 12 4 1 7483.60 7525.27 606.83 o 14 4 1 6745.91 7076.27 624.02 o 16 4 1 4571.42 4120.23 588.08 o -17 5 1 226.97 74.49 549.54 o -15 5 1 782.36 1387.13 564.12 o -13 5 1 2566.49 2997.19 574.02 o -11 5 1 263.84 408.91 296.06 o -9 5 1 5833.57 6598.26 390.20 o -7 5 1 2918.10 3483.47 229.09 o -5 5 1 1711.24 1507.72 358.20 o -3 5 1 130.00 991.47 299.52 o -1 5 1 18580.19 15769.68 308.72 o 1 5 1 1382.39 1819.85 226.90 o 3 5 1 3344.99 4682.27 185.70 o 5 5 1 13105.43 13164.23 443.37 o 7 5 1 5723.53 7772.53 358.64 o 9 5 1 3394.72 3601.76 259.55 o 11 5 1 76.38 128.25 278.12 o 13 5 1 1400.41 1584.54 495.89 o 15 5 1 527.10 76.05 438.07 o -16 6 1 4910.31 4986.46 763.10 o -14 6 1 4978.29 4213.46 580.27 o -12 6 1 2900.79 2197.63 543.29 o -10 6 1 36549.41 36677.39 1054.02 o -8 6 1 31250.42 31237.67 762.31 o -6 6 1 45548.28 42416.59 933.79 o -4 6 1 83050.12 76478.21 1858.16 o -2 6 1 10881.74 11145.09 246.93 o 0 6 1 57298.71 54519.58 917.93 o 2 6 1 65026.65 59032.45 986.63 o 4 6 1 22326.52 18789.81 443.91 o 6 6 1 40547.34 38329.74 1017.92 o 8 6 1 29914.04 27429.45 2153.09 o 10 6 1 23981.83 23227.51 757.54 o 12 6 1 11246.15 9119.19 691.22 o 14 6 1 6893.35 5996.99 614.65 o 16 6 1 3968.41 3970.73 683.93 o -15 7 1 150.73 -245.86 510.99 o -13 7 1 77.22 -383.37 383.37 o -11 7 1 32.44 -290.36 290.36 o -9 7 1 1095.94 1609.07 272.92 o -7 7 1 1138.42 1263.59 279.64 o -5 7 1 3646.55 3900.44 245.65 o -3 7 1 433.22 -147.00 147.00 o -1 7 1 1087.76 1058.95 120.89 o 1 7 1 6067.77 4729.19 174.14 o 3 7 1 4764.69 4700.11 405.86 o 5 7 1 1523.23 1449.91 175.26 o 7 7 1 818.62 303.63 373.74 o 9 7 1 494.86 112.00 223.07 o 11 7 1 1351.79 1213.64 337.54 o 13 7 1 3.60 -283.36 448.48 o -16 8 1 4020.76 4195.23 754.77 o -14 8 1 3371.23 4406.19 707.89 o -12 8 1 12370.98 13614.69 2105.17 o -10 8 1 9062.63 8496.63 389.48 o -8 8 1 32374.15 31240.48 1018.86 o -6 8 1 17962.70 17149.61 638.70 o -4 8 1 19881.27 18920.04 479.38 o -2 8 1 46124.05 39657.65 789.03 o 0 8 1 28382.62 26953.41 512.42 o 2 8 1 35402.45 34640.74 648.46 o 4 8 1 6794.09 6719.93 267.63 o 6 8 1 25142.24 23646.06 925.43 o 8 8 1 7409.06 7131.27 415.53 o 10 8 1 12019.43 12267.50 455.15 o 12 8 1 4836.35 4505.52 419.58 o 14 8 1 4483.39 4439.01 588.08 o 16 8 1 3410.85 3985.32 759.98 o -15 9 1 723.52 -6.25 538.60 o -13 9 1 413.13 329.20 487.03 o -11 9 1 2323.98 2529.38 424.57 o -9 9 1 1734.52 1732.97 352.00 o -7 9 1 8580.44 8558.92 448.55 o -5 9 1 3075.53 3292.97 248.69 o -3 9 1 23928.68 21320.78 437.37 o -1 9 1 349.19 873.76 285.70 o 1 9 1 34767.27 34649.13 643.43 o 3 9 1 3076.55 3050.57 232.00 o 5 9 1 14310.66 13496.80 403.67 o 7 9 1 7969.37 7700.06 435.22 o 9 9 1 5991.59 5923.96 539.12 o 11 9 1 2321.92 2741.80 340.14 o 13 9 1 1022.02 554.23 484.95 o 15 9 1 549.18 -57.82 503.70 o -14 10 1 2066.53 3196.69 690.18 o -12 10 1 3955.50 4435.90 487.82 o -10 10 1 13498.31 12943.34 502.22 o -8 10 1 2383.71 2347.89 373.88 o -6 10 1 9972.19 8930.12 354.57 o -4 10 1 940.81 539.99 208.25 o -2 10 1 4255.45 3774.61 186.96 o 0 10 1 24024.76 22951.30 571.10 o 2 10 1 19654.37 18473.31 405.17 o 4 10 1 3325.88 3135.84 247.38 o 6 10 1 2528.48 2751.08 357.65 o 8 10 1 4241.54 4576.54 450.93 o 10 10 1 512.86 -58.97 326.60 o 12 10 1 5596.23 6092.23 432.64 o 14 10 1 1191.26 263.57 540.16 o -15 11 1 2662.43 2563.81 732.37 o -13 11 1 3625.46 4368.13 1244.14 o -11 11 1 5210.86 5130.63 371.09 o -9 11 1 9866.33 9510.78 523.45 o -7 11 1 8592.54 8728.30 724.03 o -5 11 1 22488.50 21010.76 570.24 o -3 11 1 2277.53 2073.63 327.44 o -1 11 1 53034.57 52299.26 942.46 o 1 11 1 12216.83 12052.67 405.81 o 3 11 1 28770.24 26757.71 661.08 o 5 11 1 8142.16 7514.93 506.46 o 7 11 1 9047.78 10133.67 517.54 o 9 11 1 2728.01 3119.76 425.56 o 11 11 1 4004.69 3832.57 388.64 o 13 11 1 3738.84 4455.68 643.82 o -14 12 1 131.50 -197.94 592.77 o -12 12 1 490.93 395.94 334.28 o -10 12 1 187.82 -267.44 348.77 o -8 12 1 3878.86 4315.18 435.49 o -6 12 1 24.47 -286.81 286.81 o -4 12 1 5235.36 4538.02 372.51 o -2 12 1 3359.24 3455.93 277.61 o 0 12 1 3354.34 3812.23 227.11 o 2 12 1 12568.50 11814.34 413.60 o 4 12 1 707.83 427.35 288.82 o 6 12 1 3371.97 3583.68 426.37 o 8 12 1 37.25 -268.90 320.24 o 10 12 1 670.70 352.83 365.92 o 12 12 1 21.70 -316.48 316.48 o 14 12 1 233.69 311.49 638.09 o -13 13 1 3891.27 5156.67 1424.37 o -11 13 1 2787.98 3310.20 403.48 o -9 13 1 9449.12 8658.94 542.32 o -7 13 1 6107.66 5497.75 903.22 o -5 13 1 5514.36 5714.83 453.94 o -3 13 1 13550.32 12408.20 441.20 o -1 13 1 3923.69 3241.50 305.04 o 1 13 1 18256.61 15156.21 471.72 o 3 13 1 4836.13 4150.40 315.69 o 5 13 1 10487.30 9449.66 634.55 o 7 13 1 9932.41 9813.93 532.96 o 9 13 1 3237.63 3149.94 464.68 o 11 13 1 2145.14 1670.03 452.41 o 13 13 1 2245.15 2583.05 433.52 o -12 14 1 525.82 537.31 383.36 o -10 14 1 119.25 -173.70 380.46 o -8 14 1 763.86 410.25 383.93 o -6 14 1 78.75 -119.98 526.10 o -4 14 1 98.60 -173.47 311.63 o -2 14 1 1155.04 619.73 308.32 o 0 14 1 653.01 682.28 362.23 o 2 14 1 194.09 85.86 242.64 o 4 14 1 6.08 -284.82 284.82 o 6 14 1 206.28 494.83 334.31 o 8 14 1 182.44 343.32 369.63 o 10 14 1 182.26 -136.04 385.10 o 12 14 1 65.83 -14.19 348.40 o -11 15 1 1969.75 1972.81 407.45 o -9 15 1 6174.21 7142.76 1416.82 o -7 15 1 2355.27 2724.94 450.62 o -5 15 1 3348.17 3574.47 626.63 o -3 15 1 1903.54 2285.12 323.34 o -1 15 1 7579.24 9911.69 1265.50 o 1 15 1 8082.85 8541.67 510.46 o 3 15 1 8482.80 8315.96 393.92 o 5 15 1 5881.32 5683.01 426.14 o 7 15 1 4669.05 4758.77 440.68 o 9 15 1 3365.47 4136.05 525.98 o 11 15 1 1831.54 2630.51 518.31 o -10 16 1 827.06 948.49 468.46 o -8 16 1 976.21 1570.52 651.89 o -6 16 1 1544.51 2495.89 433.31 o -4 16 1 708.31 338.76 289.35 o -2 16 1 3005.37 2809.17 451.60 o 0 16 1 1449.91 2106.03 772.74 o 2 16 1 1641.87 1766.50 414.34 o 4 16 1 876.96 779.13 290.52 o 6 16 1 165.76 -23.50 347.82 o 8 16 1 1518.93 1680.40 432.14 o 10 16 1 89.77 308.59 427.47 o -9 17 1 1645.57 1413.08 456.90 o -7 17 1 1540.05 1645.86 438.76 o -5 17 1 385.36 -354.56 354.56 o -3 17 1 445.21 -402.61 462.81 o -1 17 1 940.60 1092.27 423.85 o 1 17 1 1765.52 1794.93 578.45 o 3 17 1 520.36 478.14 797.22 o 5 17 1 1075.85 1480.62 400.04 o 7 17 1 1200.00 921.96 428.91 o 9 17 1 823.71 1247.85 480.25 o 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