#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212793.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_2212793_Fobs loop_ _publ_author_name 'Scharwitz, Michael' 'Sch\"afer, Sven' 'van Almsick, Tobias' 'Sheldrick, William S.' _publ_section_title ; Chlorido(\h^5^-pentamethylcyclopentadienyl)(1,10-phenanthroline-\k^2^N,N')iridium(III) trifluoromethanesulfonate ; _journal_coeditor_code BT2291 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1111 _journal_page_last m1113 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.2663 _cell_length_b 12.8478 _cell_length_c 22.9774 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8412 _[local]_cod_data_source_file bt2291Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SCHARRY4 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.85 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 25452.64 24637.04 608.29 o 4 0 0 44735.43 43321.24 2133.96 o 6 0 0 11302.54 12189.53 697.45 o 8 0 0 5642.11 6492.99 698.24 o 1 1 0 68079.19 68307.61 1107.72 o 2 1 0 3611.82 3763.80 195.71 o 3 1 0 42148.32 42728.34 1157.50 o 4 1 0 511.51 593.85 124.03 o 5 1 0 30759.18 33117.49 1065.45 o 6 1 0 157.37 144.57 237.06 o 7 1 0 4197.28 4434.66 387.24 o 8 1 0 2559.78 2949.73 602.38 o 9 1 0 1507.81 1963.40 419.09 o 0 2 0 38779.79 39635.79 985.71 o 1 2 0 26390.46 27000.81 520.49 o 2 2 0 50148.96 46995.85 1486.41 o 3 2 0 3898.30 4093.25 223.08 o 4 2 0 15397.14 16613.36 544.98 o 5 2 0 11685.25 11628.67 440.34 o 6 2 0 6598.03 7939.76 580.28 o 7 2 0 1989.24 1974.58 429.39 o 8 2 0 967.14 806.52 454.84 o 9 2 0 1975.99 1744.60 508.88 o 1 3 0 13406.43 13724.49 227.83 o 2 3 0 7945.95 8505.35 273.48 o 3 3 0 27.25 58.68 132.64 o 4 3 0 6043.36 6697.43 322.98 o 5 3 0 2907.66 2805.27 274.17 o 6 3 0 4886.21 4623.44 534.52 o 7 3 0 793.59 900.01 364.40 o 8 3 0 5047.21 4135.86 574.07 o 9 3 0 3.74 375.35 487.48 o 0 4 0 5228.67 5154.71 213.32 o 1 4 0 601.34 485.08 203.95 o 2 4 0 866.67 1202.68 157.79 o 3 4 0 18475.65 18057.46 494.58 o 4 4 0 2743.12 2523.11 240.54 o 5 4 0 1017.86 1377.04 256.32 o 6 4 0 461.73 463.32 444.98 o 7 4 0 6529.91 6917.95 619.63 o 8 4 0 488.92 597.64 443.69 o 9 4 0 1320.62 2617.20 572.99 o 1 5 0 44625.60 44754.97 1184.68 o 2 5 0 21.05 79.29 149.80 o 3 5 0 3891.57 3631.12 250.20 o 4 5 0 4884.60 3965.05 310.75 o 5 5 0 9148.56 9084.16 440.34 o 6 5 0 4569.44 4175.31 532.95 o 7 5 0 2295.63 2331.89 487.09 o 8 5 0 311.04 305.63 550.21 o 9 5 0 794.73 926.25 484.33 o 0 6 0 25063.69 25554.31 783.54 o 1 6 0 418.23 363.84 115.37 o 2 6 0 30735.47 31109.62 966.68 o 3 6 0 94.96 211.94 168.15 o 4 6 0 18174.86 17926.29 641.63 o 5 6 0 1598.52 1555.45 263.91 o 6 6 0 4613.83 4394.25 559.67 o 7 6 0 152.26 1085.22 362.23 o 8 6 0 2373.57 2396.09 536.00 o 9 6 0 326.12 191.13 559.67 o 1 7 0 30679.45 30714.93 698.98 o 2 7 0 95.94 341.72 182.65 o 3 7 0 12417.03 12161.71 442.51 o 4 7 0 479.17 470.72 215.68 o 5 7 0 10632.70 11194.54 507.40 o 6 7 0 376.79 0.00 289.75 o 7 7 0 5319.41 4812.59 607.21 o 8 7 0 36.44 0.00 474.07 o 0 8 0 28825.67 28312.94 1035.81 o 1 8 0 225.46 301.40 173.97 o 2 8 0 8174.66 8006.23 378.31 o 3 8 0 1307.37 1209.58 224.26 o 4 8 0 12353.71 12967.55 536.00 o 5 8 0 49.91 0.00 223.18 o 6 8 0 5685.80 5778.68 631.86 o 7 8 0 2940.18 1911.47 547.74 o 8 8 0 1532.27 1336.61 553.66 o 1 9 0 4057.07 4014.99 220.35 o 2 9 0 534.04 615.29 200.99 o 3 9 0 4210.50 4468.01 341.72 o 4 9 0 1162.32 1050.41 252.57 o 5 9 0 1455.59 1509.69 496.95 o 6 9 0 3421.29 3691.47 594.39 o 7 9 0 766.95 880.39 412.93 o 0 10 0 4.41 0.00 193.89 o 1 10 0 388.11 375.18 162.87 o 2 10 0 54.18 0.00 228.21 o 3 10 0 756.58 502.97 222.49 o 4 10 0 127.90 0.00 210.56 o 5 10 0 4082.83 4017.91 552.28 o 6 10 0 184.96 57.79 456.02 o 7 10 0 1049.24 1311.46 441.03 o 1 11 0 2023.65 1809.77 204.23 o 2 11 0 1206.94 1424.97 310.95 o 3 11 0 1310.27 1467.38 294.38 o 4 11 0 1539.54 1805.75 333.34 o 5 11 0 364.06 542.22 450.40 o 6 11 0 1102.39 1282.07 483.64 o 0 12 0 9824.28 10057.15 505.63 o 1 12 0 39.37 51.70 152.62 o 2 12 0 2389.03 2032.77 328.21 o 3 12 0 140.86 0.00 272.39 o 4 12 0 3911.33 4149.07 401.78 o 5 12 0 267.25 1155.05 466.48 o 6 12 0 844.03 1184.53 565.59 o 1 13 0 5776.06 5981.39 314.63 o 2 13 0 20.91 214.11 235.60 o 3 13 0 6330.18 5660.24 458.88 o 4 13 0 56.34 399.41 258.39 o 5 13 0 2041.15 2785.05 608.59 o 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68528.80 69636.62 1898.65 o 3 3 1 31285.35 32551.56 988.97 o 4 3 1 13102.21 13503.65 465.88 o 5 3 1 7072.88 6690.63 360.56 o 6 3 1 7648.53 7215.59 569.73 o 7 3 1 2143.13 1974.88 486.99 o 8 3 1 1961.11 1816.40 602.28 o 9 3 1 413.68 912.74 471.31 o -9 4 1 1426.32 1738.39 507.31 o -8 4 1 872.14 943.41 445.27 o -7 4 1 3173.36 3589.30 491.62 o -6 4 1 4289.24 5296.72 513.12 o -5 4 1 11098.43 11248.68 456.22 o -4 4 1 7647.14 6873.57 334.23 o -3 4 1 47424.24 45226.59 1907.03 o -2 4 1 37281.09 37695.32 1019.64 o -1 4 1 29099.53 28521.09 781.13 o 0 4 1 11794.95 12031.16 235.46 o 1 4 1 33092.59 33352.11 774.88 o 2 4 1 38705.67 35793.81 1552.39 o 3 4 1 46401.44 45971.38 1353.37 o 4 4 1 7280.09 8032.27 348.23 o 5 4 1 11758.16 11490.50 452.57 o 6 4 1 4188.79 3968.99 473.28 o 7 4 1 2880.94 2853.10 514.01 o 8 4 1 985.26 499.12 522.69 o 9 4 1 1405.27 1046.96 540.44 o -9 5 1 1105.01 832.75 541.53 o -8 5 1 1455.49 1645.49 543.60 o -7 5 1 2497.94 2546.09 488.96 o -6 5 1 6925.15 7467.66 602.08 o -5 5 1 4436.20 3976.09 338.17 o -4 5 1 4739.05 4419.00 309.47 o -3 5 1 3878.13 3402.32 246.16 o -2 5 1 15137.99 14840.55 469.14 o -1 5 1 10709.83 10372.68 229.44 o 0 5 1 8799.54 8784.13 203.14 o 1 5 1 11614.96 11995.19 794.34 o 2 5 1 15276.78 15209.79 410.76 o 3 5 1 4766.26 4568.71 271.50 o 4 5 1 3668.16 3758.83 292.41 o 5 5 1 4767.07 4617.52 343.00 o 6 5 1 6421.20 7302.57 602.77 o 7 5 1 2367.21 2545.11 452.27 o 8 5 1 1463.52 1164.02 463.62 o 9 5 1 1251.18 406.91 577.23 o -9 6 1 673.48 716.78 544.39 o -8 6 1 2281.58 1288.87 527.42 o -7 6 1 1954.56 1831.19 561.74 o -6 6 1 3267.00 3421.55 516.97 o -5 6 1 1619.31 1875.08 277.62 o -4 6 1 3041.77 2788.40 266.77 o -3 6 1 5018.78 4582.71 291.03 o -2 6 1 4884.46 5678.98 293.79 o -1 6 1 4491.60 4318.08 182.35 o 0 6 1 2807.36 2968.86 161.18 o 1 6 1 5008.61 5343.42 191.45 o 2 6 1 4321.98 4215.15 273.18 o 3 6 1 6036.19 6185.69 321.31 o 4 6 1 4347.40 4630.84 309.97 o 5 6 1 809.71 793.40 237.28 o 6 6 1 3139.83 3403.99 481.76 o 7 6 1 2222.79 2111.86 490.74 o 8 6 1 2346.37 1927.94 529.20 o 9 6 1 609.76 1803.97 517.86 o -8 7 1 742.93 634.03 439.26 o -7 7 1 2313.05 2616.80 467.66 o -6 7 1 2058.33 2870.06 502.47 o -5 7 1 2792.69 2825.29 322.88 o -4 7 1 1198.82 1034.33 243.00 o -3 7 1 1725.53 1718.66 237.87 o -2 7 1 935.11 959.48 199.61 o -1 7 1 92.10 55.67 109.14 o 0 7 1 148.74 71.41 113.87 o 1 7 1 216.38 142.81 113.65 o 2 7 1 1354.63 1617.38 215.88 o 3 7 1 1879.20 1783.56 245.57 o 4 7 1 683.53 969.15 227.81 o 5 7 1 2785.65 2777.75 337.28 o 6 7 1 2360.56 3470.46 534.43 o 7 7 1 2250.82 1700.52 460.76 o 8 7 1 664.58 505.14 507.11 o -8 8 1 948.68 256.81 525.16 o -7 8 1 718.47 771.61 395.96 o -6 8 1 1304.02 1006.62 455.33 o -5 8 1 1301.65 1227.04 295.07 o -4 8 1 3531.06 3314.25 315.29 o -3 8 1 5390.66 5587.95 344.29 o -2 8 1 5603.95 5426.61 336.20 o -1 8 1 5798.80 5991.65 229.96 o 0 8 1 169.36 114.93 116.84 o 1 8 1 5545.92 5574.60 223.92 o 2 8 1 5086.31 5446.33 333.73 o 3 8 1 5728.67 5205.10 338.27 o 4 8 1 3597.16 3974.81 344.38 o 5 8 1 1226.37 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o 6 10 1 783.93 717.76 369.53 o 7 10 1 1778.77 1141.44 494.98 o -6 11 1 865.35 1008.89 490.05 o -5 11 1 2012.34 2420.84 486.79 o -4 11 1 5855.90 5843.48 440.14 o -3 11 1 3204.61 2558.32 323.87 o -2 11 1 4568.43 5301.06 389.06 o -1 11 1 2723.62 2375.58 397.74 o 0 11 1 5391.54 5366.56 513.96 o 1 11 1 2355.94 2460.96 264.99 o 2 11 1 5007.69 4252.03 365.29 o 3 11 1 3544.08 3463.56 346.95 o 4 11 1 6233.08 6123.46 440.74 o 5 11 1 1673.66 1693.22 470.52 o 6 11 1 943.42 1253.96 526.44 o -6 12 1 689.14 613.32 526.44 o -5 12 1 1271.89 1622.41 519.63 o -4 12 1 2001.19 2154.67 337.48 o -3 12 1 3011.45 3147.28 361.64 o -2 12 1 1678.88 1824.98 316.77 o -1 12 1 2796.88 2302.12 256.07 o 0 12 1 1509.30 1404.42 205.14 o 1 12 1 2772.41 2253.71 349.12 o 2 12 1 1791.49 1954.96 296.45 o 3 12 1 2969.78 3460.41 377.52 o 4 12 1 1776.43 1441.44 313.61 o 5 12 1 1496.39 1966.20 506.52 o 6 12 1 760.20 1891.94 513.22 o -5 13 1 533.67 495.47 557.60 o -4 13 1 376.78 365.29 302.08 o -3 13 1 604.14 365.59 273.67 o -2 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