#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210575.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_2210575_Fobs loop_ _publ_author_name 'Canivet, J\'er\^ome' 'Therrien, Bruno' 'S\"uss-Fink, Georg' _publ_section_title ; [(R,R)-2-Amino-1-(p-tolylsulfonylamido)cyclohexane-\k^2^N,N']chloro(\h^5^-pentamethylcyclopentadienyl)iridium(III) chloroform solvate ; _journal_coeditor_code DN2059 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2435 _journal_page_last m2436 _journal_volume 62 _journal_year 2006 _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 9.4012 _cell_length_b 12.8491 _cell_length_c 23.7478 _exptl_crystal_F_000 1480.00 _reflns_d_resolution_high 0.8124 _[local]_cod_data_source_file dn2059Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' JC50415 STOE IPDS MEASUREMENT' _shelx_refln_list_code 4 _shelx_f_calc_maximum 349.81 _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+1/2, -y+1/2, -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 32816.58 33567.70 686.85 o 4 0 0 464.23 560.25 157.44 o 6 0 0 52253.56 55768.30 971.48 o 8 0 0 12292.36 12712.71 339.30 o 10 0 0 4600.94 4223.42 500.63 o 1 1 0 104640.83 99521.51 1076.56 o 2 1 0 3040.32 3189.26 186.43 o 3 1 0 4243.51 4422.63 166.60 o 4 1 0 7275.48 7171.59 173.59 o 5 1 0 13881.95 15029.53 244.54 o 6 1 0 3106.41 3467.34 180.36 o 7 1 0 28310.32 28905.16 292.30 o 8 1 0 119.47 156.96 203.79 o 9 1 0 6756.19 6838.52 443.96 o 10 1 0 64.26 243.35 333.58 o 11 1 0 441.72 282.59 348.73 o 0 2 0 35669.43 36618.70 758.44 o 1 2 0 2556.62 2474.55 204.82 o 2 2 0 6855.31 7842.82 242.24 o 3 2 0 250.24 332.17 116.12 o 4 2 0 5455.06 5546.43 162.57 o 5 2 0 4384.67 4745.02 172.09 o 6 2 0 33711.48 36005.41 469.45 o 7 2 0 885.89 767.66 168.07 o 8 2 0 15166.18 15574.65 287.20 o 9 2 0 260.50 159.49 270.05 o 10 2 0 119.17 49.43 272.42 o 11 2 0 605.49 471.33 352.71 o 1 3 0 30195.19 32295.65 1226.64 o 2 3 0 17654.07 18419.18 507.91 o 3 3 0 4622.21 4808.77 175.60 o 4 3 0 10009.59 10666.24 208.44 o 5 3 0 13859.43 15076.86 240.60 o 6 3 0 3098.93 3016.04 157.61 o 7 3 0 21738.10 22484.14 353.24 o 8 3 0 4390.49 4481.75 207.57 o 9 3 0 4292.08 4313.88 213.11 o 10 3 0 2738.59 2808.53 349.26 o 11 3 0 653.34 645.81 345.83 o 0 4 0 49601.36 53994.17 1094.27 o 1 4 0 3340.00 3034.46 158.48 o 2 4 0 43487.07 42538.45 1607.70 o 3 4 0 10897.20 11670.83 355.55 o 4 4 0 3961.82 4191.77 164.54 o 5 4 0 143.23 285.75 142.26 o 6 4 0 7254.27 7556.67 184.67 o 7 4 0 408.27 296.95 166.52 o 8 4 0 14298.85 14622.20 249.21 o 9 4 0 12933.36 12324.82 295.16 o 10 4 0 459.77 363.89 278.73 o 11 4 0 1185.20 1037.86 346.75 o 1 5 0 40768.05 41545.55 909.97 o 2 5 0 29751.07 29893.87 676.49 o 3 5 0 25194.00 25168.80 455.24 o 4 5 0 18180.08 18653.48 576.67 o 5 5 0 8851.41 9328.87 187.51 o 6 5 0 4068.04 4156.69 165.22 o 7 5 0 17137.62 17198.35 231.18 o 8 5 0 3877.27 3794.23 229.16 o 9 5 0 3074.14 3103.84 207.22 o 10 5 0 4893.23 4825.47 263.97 o 0 6 0 3681.32 3317.75 205.79 o 1 6 0 9115.75 8641.86 186.14 o 2 6 0 930.45 862.22 127.21 o 3 6 0 28955.75 28919.50 313.86 o 4 6 0 11.76 -71.22 143.83 o 5 6 0 11498.90 12291.66 642.60 o 6 6 0 6765.11 6787.29 295.17 o 7 6 0 1013.33 934.22 167.83 o 8 6 0 4348.54 4578.61 208.38 o 9 6 0 3416.03 3266.67 247.79 o 10 6 0 698.79 553.55 247.09 o 1 7 0 3678.52 3886.85 176.74 o 2 7 0 10611.04 10331.65 267.45 o 3 7 0 705.77 743.73 149.82 o 4 7 0 27345.36 26762.78 364.12 o 5 7 0 4717.00 4733.44 153.82 o 6 7 0 7278.51 6656.56 359.21 o 7 7 0 3953.75 3700.86 237.37 o 8 7 0 2121.79 1986.48 187.31 o 9 7 0 1461.18 1327.54 202.32 o 10 7 0 4660.37 4111.52 294.67 o 0 8 0 2112.30 2485.57 232.03 o 1 8 0 13400.49 14222.63 289.18 o 2 8 0 570.79 685.68 143.31 o 3 8 0 19313.84 20981.79 284.52 o 4 8 0 621.75 634.55 175.43 o 5 8 0 10145.49 10308.88 226.30 o 6 8 0 871.47 860.38 178.31 o 7 8 0 2003.96 1671.23 187.56 o 8 8 0 1307.84 1099.59 239.40 o 9 8 0 6994.55 6250.79 356.05 o 1 9 0 4899.06 4870.42 184.09 o 2 9 0 9656.56 10017.20 309.59 o 3 9 0 4314.77 4326.92 182.17 o 4 9 0 9211.65 9660.65 197.12 o 5 9 0 94.30 135.99 157.10 o 6 9 0 521.12 529.87 182.69 o 7 9 0 768.04 652.75 218.54 o 8 9 0 3174.32 3294.65 242.23 o 9 9 0 924.14 779.47 297.77 o 0 10 0 853.66 957.39 220.01 o 1 10 0 2682.89 2647.95 166.88 o 2 10 0 2765.41 2612.40 159.21 o 3 10 0 32439.77 33936.35 343.92 o 4 10 0 589.51 542.38 198.85 o 5 10 0 12957.68 13573.97 308.60 o 6 10 0 206.74 219.41 191.50 o 7 10 0 63.19 73.68 271.84 o 8 10 0 554.43 346.89 287.56 o 1 11 0 1301.52 1275.09 184.03 o 2 11 0 10254.45 11373.68 451.24 o 3 11 0 100.25 93.68 195.62 o 4 11 0 27003.07 29914.07 514.73 o 5 11 0 39.48 42.29 194.32 o 6 11 0 6997.88 7064.58 351.35 o 7 11 0 153.04 -85.37 239.46 o 8 11 0 562.26 117.28 291.66 o 0 12 0 6395.49 6728.66 522.20 o 1 12 0 3517.99 3978.56 222.55 o 2 12 0 1018.76 1194.74 189.53 o 3 12 0 25206.02 27340.83 352.29 o 4 12 0 296.36 81.76 211.66 o 5 12 0 10036.24 10295.86 319.42 o 6 12 0 18.37 30.23 273.82 o 7 12 0 785.21 929.27 407.24 o 1 13 0 4966.49 5045.38 250.62 o 2 13 0 6232.98 6283.79 337.36 o 3 13 0 338.81 371.36 227.20 o 4 13 0 9406.74 9754.19 348.00 o 5 13 0 786.07 786.22 348.08 o 6 13 0 380.51 128.73 344.44 o 0 14 0 1294.90 1326.65 373.03 o 1 14 0 2186.05 2283.85 266.52 o 2 14 0 474.88 495.33 246.39 o 3 14 0 4023.18 4109.83 283.48 o 4 14 0 286.97 164.98 276.19 o 5 14 0 6066.38 5837.20 379.59 o 1 15 0 2570.52 2333.45 291.18 o 2 15 0 5916.36 5877.60 732.66 o 3 15 0 33.79 83.71 330.79 o 1 0 1 34716.63 34218.95 773.28 o 2 0 1 3534.43 3469.57 195.23 o 3 0 1 32062.46 33399.83 380.15 o 4 0 1 15415.84 16102.83 236.38 o 5 0 1 40338.13 43774.75 628.76 o 6 0 1 35.72 54.82 126.19 o 7 0 1 835.36 758.18 147.14 o 8 0 1 246.22 299.65 207.51 o 9 0 1 6431.93 6882.95 345.36 o 10 0 1 420.85 402.73 273.37 o 11 0 1 10023.75 9674.21 335.74 o -11 1 1 702.01 603.98 286.19 o -10 1 1 11839.34 12431.83 386.25 o -9 1 1 843.93 645.31 272.08 o -8 1 1 5803.76 5703.54 166.91 o -7 1 1 512.30 514.69 145.74 o -6 1 1 11587.06 12144.35 211.85 o -5 1 1 1530.49 1776.40 150.81 o -4 1 1 51676.54 52774.10 451.11 o -3 1 1 30.49 98.79 130.13 o -2 1 1 22751.36 24073.28 379.36 o -1 1 1 10885.07 10567.18 348.31 o 1 1 1 9616.74 9667.66 336.81 o 2 1 1 26723.12 27862.98 391.15 o 3 1 1 256.47 395.02 97.75 o 4 1 1 52756.03 52726.28 752.23 o 5 1 1 2085.57 2306.95 128.26 o 6 1 1 11585.36 12262.94 224.73 o 7 1 1 620.48 557.82 168.49 o 8 1 1 6804.56 6820.03 200.71 o 9 1 1 710.98 500.49 221.13 o 10 1 1 12600.83 13214.67 386.91 o 11 1 1 508.84 251.84 349.69 o -11 2 1 9626.34 9204.94 300.72 o -10 2 1 1445.96 1187.79 284.82 o -9 2 1 15688.39 15863.96 376.36 o -8 2 1 1853.00 2017.05 220.26 o -7 2 1 903.84 906.18 167.09 o -6 2 1 7009.64 7526.40 187.10 o -5 2 1 31116.46 33759.68 312.80 o -4 2 1 2082.87 2248.43 131.56 o -3 2 1 46457.93 49192.33 429.85 o -2 2 1 13041.77 12998.82 286.25 o -1 2 1 27500.24 26406.28 1153.24 o 0 2 1 26288.48 26002.28 898.13 o 1 2 1 23381.26 23395.52 1478.66 o 2 2 1 15148.08 15904.44 342.53 o 3 2 1 48097.18 50424.40 482.27 o 4 2 1 1323.08 1361.66 112.84 o 5 2 1 30755.50 33329.34 333.23 o 6 2 1 7494.29 7977.05 178.29 o 7 2 1 730.16 702.98 146.36 o 8 2 1 1579.78 1812.79 267.41 o 9 2 1 15800.34 15878.86 537.91 o 10 2 1 1115.10 1007.06 281.79 o 11 2 1 9917.85 9402.26 390.46 o -11 3 1 638.03 605.12 348.48 o -10 3 1 13263.52 13299.99 591.71 o -9 3 1 1315.85 1240.86 197.24 o -8 3 1 5115.47 5250.22 191.99 o -7 3 1 8464.08 8960.66 195.85 o -6 3 1 6157.67 6266.84 193.50 o -5 3 1 6515.98 7176.80 191.02 o -4 3 1 41834.41 43058.94 357.10 o -3 3 1 1055.07 1064.67 112.06 o -2 3 1 34831.26 36890.27 1189.81 o -1 3 1 15296.15 15664.13 479.13 o 0 3 1 3408.16 3577.24 185.29 o 1 3 1 10652.11 10754.15 483.70 o 2 3 1 38070.12 39706.71 1638.00 o 3 3 1 1232.43 1240.19 140.43 o 4 3 1 41510.69 43370.04 353.50 o 5 3 1 6925.44 7479.27 172.31 o 6 3 1 5311.15 5347.73 171.71 o 7 3 1 8653.03 9096.45 180.93 o 8 3 1 4933.72 5010.95 207.16 o 9 3 1 1247.17 1143.94 225.86 o 10 3 1 13289.90 13774.53 394.85 o 11 3 1 912.64 735.02 424.20 o -11 4 1 4625.96 4475.23 362.76 o -10 4 1 510.14 476.12 242.52 o -9 4 1 5425.76 5326.54 196.77 o -8 4 1 10670.24 10445.09 281.12 o -7 4 1 444.06 406.61 144.35 o -6 4 1 5191.87 5601.41 161.56 o -5 4 1 10707.83 11336.60 223.37 o -4 4 1 9477.08 9726.73 182.43 o -3 4 1 31774.22 31423.60 754.68 o -2 4 1 10695.77 11060.77 261.02 o -1 4 1 13756.72 14339.18 422.34 o 0 4 1 7408.54 8317.62 204.65 o 1 4 1 10508.43 10831.71 311.86 o 2 4 1 9689.57 9877.40 402.92 o 3 4 1 30161.59 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238.53 o 8 10 1 9142.47 8714.74 300.78 o -8 11 1 917.55 846.82 286.42 o -7 11 1 8369.17 8025.60 530.20 o -6 11 1 224.34 111.22 269.05 o -5 11 1 6757.98 6734.57 228.56 o -4 11 1 256.38 233.81 183.81 o -3 11 1 1838.82 1951.12 213.66 o -2 11 1 479.37 456.92 216.06 o -1 11 1 19176.07 20994.21 834.63 o 0 11 1 91.15 77.10 159.00 o 1 11 1 19839.80 22127.25 787.34 o 2 11 1 289.43 265.45 205.22 o 3 11 1 1624.53 1748.89 177.28 o 4 11 1 342.86 323.65 235.59 o 5 11 1 6779.49 6962.87 238.89 o 6 11 1 145.28 161.70 274.62 o 7 11 1 7905.03 7977.77 249.55 o 8 11 1 953.54 631.91 308.13 o -7 12 1 1416.80 1076.43 338.27 o -6 12 1 7452.76 7700.28 308.08 o -5 12 1 1301.16 1329.95 242.31 o -4 12 1 1625.07 1360.56 281.40 o -3 12 1 884.59 1013.44 247.41 o -2 12 1 7370.20 7892.32 361.32 o -1 12 1 656.07 697.76 179.53 o 0 12 1 20104.18 20817.44 482.84 o 1 12 1 422.41 325.73 180.55 o 2 12 1 7831.56 8535.45 349.58 o 3 12 1 782.85 981.93 210.10 o 4 12 1 1551.40 1505.50 245.98 o 5 12 1 1059.19 1255.10 229.04 o 6 12 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