#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016029.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_2016029_Fobs loop_ _publ_author_name 'Pelczar, Elizabeth M.' 'Emge, Thomas J.' 'Goldman, Alan S.' _publ_section_title ; A mixed-valence chloride-bridged (pincer)Ir^III^--(diene)Ir^I^ complex ; _journal_coeditor_code GA3042 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m323 _journal_page_last m326 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.416 _cell_angle_gamma 90.000 _cell_length_a 14.8424 _cell_length_b 11.6735 _cell_length_c 22.0589 _exptl_crystal_F_000 1964.00 _reflns_d_resolution_high 0.6979 _[local]_cod_data_source_file ga3042Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' irhco_bad in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 624.04 _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+1/2' '-x, -y, -z' 'x, -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 150872.58 161569.91 3233.52 o 3 0 0 21504.90 24745.78 456.80 o 4 0 0 83141.86 88850.10 1514.36 o 5 0 0 21040.87 22700.51 437.91 o 6 0 0 389431.44 410870.91 6836.67 o 7 0 0 25871.07 25974.62 514.87 o 8 0 0 85625.62 87390.38 1928.50 o 9 0 0 317.71 290.83 97.19 o 10 0 0 39245.93 37699.12 798.47 o 11 0 0 27293.05 26918.13 574.28 o 12 0 0 119482.75 120022.27 2616.43 o 13 0 0 39506.35 36981.52 1197.95 o 14 0 0 26710.28 27082.48 1138.55 o 15 0 0 3648.29 3627.92 269.68 o 16 0 0 3836.54 4760.87 336.79 o 17 0 0 26782.13 25352.96 794.01 o 18 0 0 20276.37 21913.40 1015.80 o 19 0 0 39906.95 40363.85 1143.82 o 20 0 0 2190.63 2895.84 330.89 o 1 1 0 292046.44 326009.59 4643.75 o 2 1 0 6578.46 6493.01 96.47 o 3 1 0 8545.70 8862.16 142.44 o 4 1 0 843.48 1165.35 56.67 o 5 1 0 130754.06 135183.73 1616.51 o 6 1 0 44152.76 45927.20 588.36 o 7 1 0 197380.83 203241.05 2424.72 o 8 1 0 18342.25 17595.17 272.69 o 9 1 0 1465.46 1544.13 91.81 o 10 1 0 5863.39 6053.28 161.18 o 11 1 0 57551.27 56591.09 757.81 o 12 1 0 46318.66 45660.52 792.42 o 13 1 0 49122.56 46929.65 1846.65 o 14 1 0 33877.89 33180.77 632.86 o 15 1 0 2331.33 2091.36 191.26 o 16 1 0 3078.16 3285.76 195.28 o 17 1 0 11134.95 11535.29 459.23 o 18 1 0 33900.24 34706.17 713.43 o 19 1 0 9373.11 9512.73 340.59 o 20 1 0 18519.30 18950.60 557.33 o 0 2 0 20292.35 23369.34 514.42 o 1 2 0 4327.26 4972.18 98.94 o 2 2 0 26745.45 28914.71 400.74 o 3 2 0 19064.66 20055.68 268.26 o 4 2 0 23514.90 24691.83 328.40 o 5 2 0 31.69 76.78 29.44 o 6 2 0 40275.29 40474.67 527.03 o 7 2 0 23710.29 23505.47 337.60 o 8 2 0 3739.06 3368.54 98.60 o 9 2 0 4560.65 4276.05 117.40 o 10 2 0 7959.79 7537.24 168.51 o 11 2 0 2730.28 2647.89 157.05 o 12 2 0 19422.19 18972.62 556.50 o 13 2 0 13428.79 12834.65 432.69 o 14 2 0 1132.00 1112.42 148.49 o 15 2 0 3850.32 3810.04 301.30 o 16 2 0 1868.58 2117.36 174.58 o 17 2 0 3405.53 4085.29 218.88 o 18 2 0 4150.15 4712.75 329.94 o 19 2 0 7184.15 7055.29 367.78 o 20 2 0 280.19 350.50 191.31 o 1 3 0 4053.34 4699.92 97.18 o 2 3 0 9148.67 9870.22 167.20 o 3 3 0 2884.36 2925.47 70.25 o 4 3 0 5578.58 5444.42 106.42 o 5 3 0 1445.20 1462.89 75.07 o 6 3 0 4244.35 4085.67 99.19 o 7 3 0 2926.13 3127.59 91.56 o 8 3 0 2860.98 2749.06 94.03 o 9 3 0 6008.76 6042.62 165.15 o 10 3 0 8557.99 8547.22 182.44 o 11 3 0 1056.81 1119.59 95.17 o 12 3 0 5907.86 5909.73 184.29 o 13 3 0 208.88 179.66 76.81 o 14 3 0 1313.84 1374.42 154.98 o 15 3 0 11158.49 10904.03 318.10 o 16 3 0 3358.10 3282.17 226.70 o 17 3 0 6196.06 6652.44 411.64 o 18 3 0 6289.85 6487.01 273.45 o 19 3 0 49.40 107.62 160.80 o 20 3 0 2413.96 2659.18 311.40 o 0 4 0 103395.21 122412.66 2538.16 o 1 4 0 814.34 1090.72 48.88 o 2 4 0 8792.08 8700.24 258.08 o 3 4 0 5209.46 5578.74 105.97 o 4 4 0 3885.87 3971.47 95.78 o 5 4 0 10862.48 10687.97 178.96 o 6 4 0 43512.74 45065.87 590.84 o 7 4 0 6572.94 6099.43 134.38 o 8 4 0 33172.65 32951.00 464.04 o 9 4 0 3094.61 2828.59 102.60 o 10 4 0 1100.52 1280.27 83.45 o 11 4 0 26579.64 25713.04 444.86 o 12 4 0 12454.31 11701.56 268.74 o 13 4 0 18535.54 18322.12 602.17 o 14 4 0 9964.02 10180.55 358.69 o 15 4 0 355.36 615.51 121.17 o 16 4 0 4809.81 5301.76 282.42 o 17 4 0 13897.28 14280.96 810.50 o 18 4 0 49.45 -57.41 147.97 o 19 4 0 16177.66 16336.17 539.03 o 20 4 0 1662.94 2162.00 853.24 o 1 5 0 63685.11 69251.19 935.66 o 2 5 0 4677.59 4609.32 139.48 o 3 5 0 1101.23 1222.27 80.10 o 4 5 0 703.56 890.01 49.66 o 5 5 0 62009.61 63147.50 800.23 o 6 5 0 10761.88 11014.48 193.36 o 7 5 0 61864.22 62947.65 812.37 o 8 5 0 13992.70 13372.20 272.54 o 9 5 0 75.03 85.07 48.20 o 10 5 0 1313.50 1420.67 93.97 o 11 5 0 11166.85 10927.01 343.96 o 12 5 0 20895.74 20507.57 390.82 o 13 5 0 15687.87 15136.05 376.29 o 14 5 0 17408.38 17378.95 487.30 o 15 5 0 364.93 280.41 147.93 o 16 5 0 122.82 59.05 132.49 o 17 5 0 3222.16 3970.32 267.18 o 18 5 0 15996.76 15299.07 511.88 o 19 5 0 1322.64 1241.79 257.08 o 20 5 0 9376.03 9783.28 741.95 o 0 6 0 36228.63 37599.38 699.83 o 1 6 0 14605.40 15191.49 256.16 o 2 6 0 3999.60 3586.39 144.47 o 3 6 0 54958.14 59161.33 934.22 o 4 6 0 15423.46 15760.79 280.04 o 5 6 0 7027.07 6553.33 133.75 o 6 6 0 40258.43 40699.87 551.04 o 7 6 0 25786.95 25564.52 379.20 o 8 6 0 1470.68 1520.70 84.54 o 9 6 0 33707.24 34432.56 557.52 o 10 6 0 22741.80 20730.07 438.16 o 11 6 0 78.18 63.88 85.51 o 12 6 0 16991.53 16291.84 392.44 o 13 6 0 13826.48 14178.34 370.12 o 14 6 0 22.52 85.85 98.89 o 15 6 0 13415.75 12894.41 428.84 o 16 6 0 11932.77 12113.26 434.16 o 17 6 0 106.69 124.95 156.68 o 18 6 0 4061.26 3581.17 319.11 o 19 6 0 7906.99 7554.52 627.32 o 1 7 0 440.24 404.15 59.67 o 2 7 0 130351.20 137766.08 1831.60 o 3 7 0 1510.06 1488.05 101.42 o 4 7 0 115809.59 121937.87 1842.83 o 5 7 0 10687.09 10827.53 231.07 o 6 7 0 227.49 228.19 64.38 o 7 7 0 203.14 335.08 70.20 o 8 7 0 68654.99 67231.88 979.13 o 9 7 0 16745.87 16242.17 327.43 o 10 7 0 53337.20 53551.97 918.76 o 11 7 0 13050.58 13069.85 515.20 o 12 7 0 227.60 264.42 102.03 o 13 7 0 75.45 172.30 106.07 o 14 7 0 25534.84 25641.90 564.47 o 15 7 0 18187.38 18206.32 531.48 o 16 7 0 10955.92 10846.84 414.93 o 17 7 0 11504.03 12143.66 1115.63 o 18 7 0 5.81 488.52 293.03 o 19 7 0 42.11 365.97 285.11 o 0 8 0 1043.58 1211.57 94.12 o 1 8 0 32221.18 33839.27 469.02 o 2 8 0 730.35 879.70 106.49 o 3 8 0 139674.08 147086.52 2214.19 o 4 8 0 1179.67 1263.11 148.18 o 5 8 0 40092.21 39884.20 693.55 o 6 8 0 4393.03 4271.26 264.00 o 7 8 0 13151.53 12625.04 273.36 o 8 8 0 23055.20 22185.76 497.51 o 9 8 0 71509.01 72330.88 1061.07 o 10 8 0 16261.84 16633.66 395.70 o 11 8 0 32067.78 32416.12 639.58 o 12 8 0 1485.62 1655.15 227.00 o 13 8 0 982.97 1029.59 143.00 o 14 8 0 17137.27 16626.01 438.70 o 15 8 0 21368.04 20942.97 703.39 o 16 8 0 23617.98 21271.78 1013.30 o 17 8 0 5837.39 5257.40 518.53 o 18 8 0 3598.81 3747.66 460.59 o 1 9 0 335.41 359.07 72.63 o 2 9 0 25175.86 25797.71 435.26 o 3 9 0 2685.55 2822.39 143.33 o 4 9 0 41283.04 40388.25 1628.06 o 5 9 0 107.84 228.65 85.18 o 6 9 0 4694.24 4562.79 182.02 o 7 9 0 3427.37 3520.60 222.76 o 8 9 0 12502.64 11932.35 310.03 o 9 9 0 8099.17 7787.91 249.03 o 10 9 0 20940.26 20014.51 525.80 o 11 9 0 5622.45 5101.40 256.88 o 12 9 0 4302.37 4602.89 486.20 o 13 9 0 2144.56 2561.83 301.41 o 14 9 0 2396.40 2833.32 246.13 o 15 9 0 11945.05 12735.22 752.78 o 16 9 0 8132.75 7542.85 591.47 o 17 9 0 6642.06 6735.88 578.97 o 0 10 0 8.67 28.74 107.43 o 1 10 0 552.59 542.34 96.96 o 2 10 0 5.77 -61.55 77.04 o 3 10 0 169.89 313.27 67.73 o 4 10 0 442.48 524.16 100.19 o 5 10 0 525.03 613.21 126.52 o 6 10 0 1.24 364.12 97.81 o 7 10 0 9.24 -50.79 77.80 o 8 10 0 920.84 1095.17 126.99 o 9 10 0 435.57 459.52 106.41 o 10 10 0 613.22 570.44 139.00 o 11 10 0 1390.70 1673.92 191.95 o 12 10 0 23.20 59.05 131.26 o 13 10 0 9.09 -156.94 156.94 o 14 10 0 419.48 609.67 206.15 o 15 10 0 143.97 -158.49 158.49 o 16 10 0 83.38 -218.00 218.00 o 1 11 0 502.28 632.59 109.99 o 2 11 0 22457.55 21996.20 474.73 o 3 11 0 560.57 519.14 104.80 o 4 11 0 18751.69 19177.57 462.54 o 5 11 0 1146.53 1405.83 141.17 o 6 11 0 3475.27 3837.02 240.47 o 7 11 0 1853.45 2152.77 168.36 o 8 11 0 6866.64 6762.43 249.71 o 9 11 0 9848.22 9580.66 354.56 o 10 11 0 9948.01 9612.22 366.88 o 11 11 0 4883.19 4819.30 747.75 o 12 11 0 3735.06 3787.89 327.21 o 13 11 0 1736.07 1715.36 269.01 o 14 11 0 218.75 243.11 285.11 o 15 11 0 14241.53 14204.78 614.90 o 0 12 0 1320.50 1504.48 209.89 o 1 12 0 19252.79 20151.41 458.75 o 2 12 0 5601.12 5803.62 230.61 o 3 12 0 77176.27 78451.84 1309.77 o 4 12 0 2447.15 2575.66 202.09 o 5 12 0 28920.03 29367.94 603.18 o 6 12 0 589.19 834.78 131.29 o 7 12 0 3431.82 3394.83 196.51 o 8 12 0 10052.29 9945.46 314.33 o 9 12 0 27014.54 26909.12 682.35 o 10 12 0 15156.90 14575.16 472.46 o 11 12 0 20882.48 19909.38 1193.58 o 12 12 0 420.75 532.20 212.20 o 13 12 0 47.58 -182.73 182.73 o 14 12 0 14843.14 14647.02 889.71 o 1 13 0 913.24 1085.62 161.48 o 2 13 0 46601.65 46425.91 868.88 o 3 13 0 3273.23 3033.15 197.05 o 4 13 0 55953.31 55563.05 1003.71 o 5 13 0 328.31 417.41 146.20 o 6 13 0 236.38 278.95 115.29 o 7 13 0 1162.42 1158.83 150.04 o 8 13 0 25265.21 25260.47 966.77 o 9 13 0 7686.46 7459.91 340.49 o 10 13 0 27826.13 26434.37 1401.57 o 11 13 0 3468.41 3794.98 453.92 o 12 13 0 611.42 299.51 291.57 o 13 13 0 586.49 784.83 374.72 o 0 14 0 8320.71 8325.59 504.77 o 1 14 0 3164.06 3445.10 215.82 o 2 14 0 1127.02 1315.77 160.14 o 3 14 0 8814.28 9202.40 379.87 o 4 14 0 4518.03 4884.60 371.03 o 5 14 0 5099.78 5716.23 256.34 o 6 14 0 8582.10 9323.43 360.11 o 7 14 0 4347.08 4015.06 301.36 o 8 14 0 18.22 314.26 269.69 o 9 14 0 7514.60 7994.70 466.29 o 10 14 0 9674.26 8204.61 489.25 o 11 14 0 3422.50 3555.90 380.72 o 1 15 0 14116.06 13455.71 640.92 o 2 15 0 94.11 -62.64 113.64 o 3 15 0 130.62 202.15 138.50 o 4 15 0 135.83 144.47 126.90 o 5 15 0 12945.95 12536.54 458.32 o 6 15 0 802.11 797.57 156.44 o 7 15 0 14175.82 13268.42 696.30 o 8 15 0 1272.17 1057.75 266.74 o 9 15 0 36.35 -18.18 211.23 o 0 16 0 16813.87 17448.63 685.88 o 1 16 0 135.48 80.46 134.78 o 2 16 0 5448.63 5928.66 281.62 o 3 16 0 768.35 1108.46 168.82 o 4 16 0 484.83 696.06 154.48 o 5 16 0 3593.10 3839.96 305.29 o 6 16 0 10063.60 10453.89 577.21 o -21 1 1 2354.32 2076.27 322.27 o -20 1 1 177.97 242.11 148.63 o -19 1 1 1493.43 1842.17 192.44 o -18 1 1 945.11 1028.46 178.75 o -17 1 1 13889.71 14302.34 394.38 o -16 1 1 6459.27 6556.36 255.90 o -15 1 1 10157.17 10053.43 424.65 o -14 1 1 407.50 329.77 102.96 o -13 1 1 739.21 771.86 109.04 o -12 1 1 10799.37 10578.28 245.31 o -11 1 1 13463.76 12988.23 239.19 o -10 1 1 20840.60 20476.46 447.94 o -9 1 1 17567.59 17400.54 277.54 o -8 1 1 10290.33 10942.59 192.63 o -7 1 1 7422.58 8473.89 171.50 o -6 1 1 36515.26 38413.03 500.46 o -5 1 1 1500.36 1694.10 279.69 o -4 1 1 57279.62 60471.68 739.53 o -3 1 1 24214.58 25971.26 363.32 o -2 1 1 74018.45 79581.13 1032.88 o -1 1 1 31947.46 38331.14 654.34 o 0 1 1 21737.54 25996.11 695.10 o 1 1 1 2.72 64.65 18.52 o 2 1 1 143857.09 156108.13 2012.82 o 3 1 1 9455.96 10134.57 156.52 o 4 1 1 37336.04 39217.39 493.90 o 5 1 1 9554.25 9938.95 160.31 o 6 1 1 59.26 114.97 34.12 o 7 1 1 7996.42 8242.95 154.59 o 8 1 1 62939.52 61953.13 793.05 o 9 1 1 81.16 190.08 46.73 o 10 1 1 43716.76 42649.88 587.02 o 11 1 1 2428.46 2379.49 131.88 o 12 1 1 430.13 447.54 73.96 o 13 1 1 5646.73 5775.86 462.48 o 14 1 1 13907.70 14301.06 354.21 o 15 1 1 3717.69 3655.56 188.84 o 16 1 1 17253.60 16926.09 419.18 o 17 1 1 896.03 1191.42 156.79 o 18 1 1 197.37 116.40 131.76 o 19 1 1 582.38 433.84 153.30 o 20 1 1 675.21 824.27 165.51 o -20 2 1 630.35 676.09 159.35 o -19 2 1 2256.68 2398.38 213.63 o -18 2 1 20852.42 20954.31 1056.17 o -17 2 1 8849.46 8977.01 311.13 o -16 2 1 53477.82 53596.36 955.53 o -15 2 1 2245.01 2343.84 172.98 o -14 2 1 6761.20 7044.63 285.62 o -13 2 1 6414.11 6693.94 285.94 o -12 2 1 26543.27 25867.40 449.74 o -11 2 1 47182.27 46397.38 704.00 o -10 2 1 70058.37 70749.76 915.33 o -9 2 1 24398.47 23731.16 355.09 o -8 2 1 17481.11 17284.83 269.54 o -7 2 1 5030.38 5180.16 115.54 o -6 2 1 14297.95 15122.94 229.57 o -5 2 1 114893.94 121922.38 1466.32 o -4 2 1 36465.03 38403.44 637.18 o -3 2 1 62835.32 66951.94 813.12 o -2 2 1 533.69 700.97 35.51 o -1 2 1 8020.07 8676.08 135.43 o 0 2 1 5116.21 4973.38 88.51 o 1 2 1 160736.48 185697.22 3202.25 o 2 2 1 2098.94 2481.14 66.26 o 3 2 1 121943.09 129960.23 1547.77 o 4 2 1 9548.36 10212.76 166.47 o 5 2 1 42618.51 45062.18 573.72 o 6 2 1 1860.69 2040.22 80.54 o 7 2 1 64911.32 65977.74 903.91 o 8 2 1 1480.57 1457.74 72.85 o 9 2 1 104353.38 103378.66 1288.15 o 10 2 1 4246.76 3955.11 122.21 o 11 2 1 30168.60 30453.46 455.75 o 12 2 1 1796.19 1886.60 119.60 o 13 2 1 3213.73 3380.57 148.86 o 14 2 1 21199.10 21165.15 457.35 o 15 2 1 40529.10 41906.48 1056.64 o 16 2 1 9726.71 9698.71 305.27 o 17 2 1 14474.07 14655.01 504.20 o 18 2 1 13.36 63.07 122.57 o 19 2 1 277.00 417.77 141.93 o 20 2 1 7415.29 8225.19 663.17 o -20 3 1 1282.63 1218.03 215.22 o -19 3 1 3973.68 4359.76 294.34 o -18 3 1 1534.65 1669.98 234.58 o -17 3 1 45599.61 45608.52 860.82 o -16 3 1 5165.91 5510.89 238.92 o -15 3 1 23727.23 24490.44 690.80 o -14 3 1 4321.83 4339.03 197.48 o -13 3 1 3257.86 3165.42 166.63 o -12 3 1 8049.13 8155.82 237.95 o -11 3 1 45070.74 43878.98 964.58 o -10 3 1 36445.20 35574.86 506.23 o -9 3 1 36635.64 36592.73 509.19 o -8 3 1 16948.88 16455.84 263.01 o -7 3 1 8262.78 7714.50 149.62 o -6 3 1 9031.92 8752.52 156.79 o -5 3 1 41750.98 41872.57 540.86 o -4 3 1 53484.03 54459.74 679.88 o -3 3 1 30380.56 33133.10 426.59 o -2 3 1 38007.57 40146.70 501.49 o -1 3 1 4834.96 6380.80 105.02 o 0 3 1 53347.22 64326.95 862.23 o 1 3 1 20606.55 23218.15 376.79 o 2 3 1 97925.82 106271.67 1509.04 o 3 3 1 1993.74 2089.67 58.85 o 4 3 1 67184.88 69906.06 860.27 o 5 3 1 3810.12 3324.90 108.55 o 6 3 1 823.38 794.19 52.76 o 7 3 1 2.80 78.40 37.69 o 8 3 1 60986.88 60265.70 780.12 o 9 3 1 8034.84 7918.78 168.86 o 10 3 1 39132.42 38964.59 549.61 o 11 3 1 4045.00 3991.95 129.96 o 12 3 1 23.86 134.53 83.33 o 13 3 1 130.36 221.69 77.88 o 14 3 1 26716.83 26608.14 540.16 o 15 3 1 17870.30 18761.09 437.74 o 16 3 1 21186.00 20799.34 480.94 o 17 3 1 7643.24 7834.72 299.34 o 18 3 1 696.97 1085.13 259.60 o 19 3 1 433.69 340.89 172.25 o 20 3 1 6478.21 7673.73 658.58 o -20 4 1 108.25 42.74 175.94 o -19 4 1 10542.46 11414.36 449.60 o -18 4 1 7669.17 8400.99 445.23 o -17 4 1 285.34 390.26 195.33 o -16 4 1 8778.27 8688.71 296.20 o -15 4 1 12784.88 13071.00 548.21 o -14 4 1 2702.03 2697.42 172.60 o -13 4 1 13210.13 12902.76 294.01 o -12 4 1 17666.26 17899.74 353.19 o -11 4 1 724.02 842.01 91.38 o -10 4 1 10681.63 10344.10 205.64 o -9 4 1 33223.75 32418.83 465.22 o -8 4 1 1385.60 1310.09 74.39 o -7 4 1 17165.03 16634.54 263.17 o -6 4 1 41591.21 41427.68 549.39 o -5 4 1 5895.17 5666.62 119.12 o -4 4 1 12236.19 12322.10 193.69 o -3 4 1 42308.43 43932.59 558.78 o -2 4 1 511.45 476.67 38.92 o -1 4 1 2698.43 2829.84 69.08 o 0 4 1 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