#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:31:24 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180787 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/18/2011878.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_2011878_Fobs loop_ _publ_author_name 'Abou Rida, Maurice' 'Saikaili, Joseph' 'Smith, Anthony K.' 'Thozet, Alain' _publ_section_title ; Dicarbonyldi-\m-chloro-cis,cis-\h^4^-1,5-cyclooctadienedirhodium(I) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 352 _journal_page_last 353 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _exptl_crystal_F_000 848.00 _cod_data_source_file gd1124Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pynrh' _shelx_refln_list_code 4 _shelx_f_calc_maximum 299.54 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 1 0 0 9456.57 9436.62 320.00 o 2 0 0 23009.25 22302.81 720.92 o 3 0 0 45.76 30.96 13.49 o 4 0 0 3133.05 3341.60 117.39 o 5 0 0 4197.95 4155.40 167.05 o 6 0 0 9516.18 9298.69 490.42 o 7 0 0 820.06 803.06 74.18 o 8 0 0 35.92 33.41 78.47 o 1 1 0 2746.17 2655.02 64.67 o 2 1 0 2818.06 2754.94 70.80 o 3 1 0 11395.75 11386.35 275.86 o 4 1 0 2588.82 2548.35 64.37 o 5 1 0 151.64 549.58 51.49 x 6 1 0 6.62 106.97 31.88 x 7 1 0 0.05 20.23 37.39 o 8 1 0 70.25 9.81 49.96 o 9 1 0 76.38 12.87 61.30 o 1 2 0 5601.54 5603.98 137.01 o 2 2 0 97.86 105.75 9.20 o 3 2 0 892.26 843.52 28.81 o 4 2 0 166.68 188.81 16.55 o 5 2 0 2453.60 2460.99 67.43 o 6 2 0 4962.59 5071.56 149.88 o 7 2 0 82.86 65.90 38.62 o 8 2 0 66.00 40.15 48.43 o 9 2 0 34.00 -16.86 39.54 o 1 3 0 2277.77 2318.16 61.61 o 2 3 0 21100.46 21077.68 488.89 o 3 3 0 44727.25 42575.27 948.96 o 4 3 0 5267.82 5241.99 113.10 o 5 3 0 801.00 887.05 50.27 o 6 3 0 361.46 381.00 34.94 o 7 3 0 84.30 143.14 41.69 o 8 3 0 574.23 455.17 102.07 o 9 3 0 482.18 595.55 132.72 o 0 4 0 35.75 79.39 10.73 o 1 4 0 115.78 154.48 10.11 o 2 4 0 2659.50 2950.80 91.65 o 3 4 0 694.05 665.75 23.91 o 4 4 0 315.59 283.22 19.92 o 5 4 0 9.51 101.76 27.28 x 6 4 0 19.01 184.21 37.39 x 7 4 0 113.88 87.97 34.33 o 8 4 0 8.88 231.11 109.43 o 9 4 0 9.56 6.74 110.96 o 1 5 0 224.80 192.18 11.95 o 2 5 0 11855.45 11607.65 230.80 o 3 5 0 20233.59 20683.81 354.64 o 4 5 0 1719.58 1866.97 53.95 o 5 5 0 383.78 430.96 28.51 o 6 5 0 432.98 512.49 43.52 o 7 5 0 190.30 250.42 52.11 o 8 5 0 480.93 381.61 71.42 o 0 6 0 13787.90 17274.77 801.84 x 1 6 0 3811.89 3821.91 111.57 o 2 6 0 1403.35 1414.86 41.99 o 3 6 0 781.44 784.98 26.67 o 4 6 0 379.25 383.75 22.38 o 5 6 0 1999.56 2244.90 73.87 o 6 6 0 2058.37 2197.39 106.36 o 7 6 0 73.49 64.37 64.37 o 8 6 0 2.58 5.52 79.39 o 1 7 0 10309.49 10306.50 275.86 o 2 7 0 800.55 734.10 27.59 o 3 7 0 5606.17 5835.09 152.64 o 4 7 0 1.90 35.56 16.86 o 5 7 0 509.22 591.57 45.67 o 6 7 0 74.39 72.95 31.26 o 7 7 0 142.73 197.09 101.46 o 8 7 0 33.48 80.31 121.69 o 0 8 0 32141.80 37040.57 1405.67 o 1 8 0 3592.81 3454.10 125.67 o 2 8 0 1089.92 1051.95 39.54 o 3 8 0 3.63 43.22 18.08 o 4 8 0 383.69 374.56 29.12 o 5 8 0 724.85 702.22 50.27 o 6 8 0 2369.67 2553.56 190.96 o 7 8 0 133.54 375.17 111.57 o 8 8 0 10.97 110.96 135.79 o 1 9 0 729.05 752.49 35.25 o 2 9 0 580.29 601.99 30.34 o 3 9 0 568.87 545.90 38.01 o 4 9 0 640.24 712.64 36.17 o 5 9 0 134.04 190.96 38.01 o 6 9 0 0.95 88.89 78.47 o 7 9 0 89.49 253.18 113.10 o 0 10 0 9060.94 7381.14 469.58 o 1 10 0 177.53 141.92 24.52 o 2 10 0 1892.61 1809.65 72.64 o 3 10 0 14.45 15.33 22.68 o 4 10 0 1484.02 1570.27 73.87 o 5 10 0 199.54 325.82 90.73 o 6 10 0 1047.00 1065.75 122.30 o 7 10 0 2.98 201.69 143.45 o 1 11 0 106.82 60.38 23.60 o 2 11 0 432.58 445.98 35.25 o 3 11 0 3098.55 3238.31 117.09 o 4 11 0 837.57 925.98 69.27 o 5 11 0 64.67 30.04 59.16 o 6 11 0 0.23 3.68 99.62 o 7 11 0 9.59 -62.53 66.82 o 0 12 0 8.10 0.00 38.01 o 1 12 0 107.42 95.33 28.51 o 2 12 0 426.61 407.66 42.30 o 3 12 0 68.61 61.61 34.02 o 4 12 0 301.10 302.22 80.31 o 5 12 0 10.07 57.93 86.74 o 6 12 0 49.01 146.82 99.92 o 1 13 0 376.76 218.24 36.17 o 2 13 0 200.14 148.66 33.72 o 3 13 0 1350.50 1329.04 70.80 o 4 13 0 8.83 31.88 57.32 o 5 13 0 139.72 206.28 109.43 o 0 14 0 59.93 42.30 64.06 o 1 14 0 108.45 95.02 39.54 o 2 14 0 225.18 201.99 50.57 o 3 14 0 0.48 40.15 62.22 o 4 14 0 30.48 -47.20 83.98 o 5 14 0 36.73 -58.24 66.21 o 1 15 0 495.67 532.11 64.06 o 2 15 0 1.44 -13.79 38.62 o 3 15 0 282.09 268.51 83.37 o 4 15 0 12.75 114.94 86.44 o 0 16 0 314.30 326.44 77.55 o 1 16 0 30.16 33.10 45.36 o 2 16 0 34.08 10.73 76.93 o 3 16 0 6.48 -68.66 61.00 o 1 17 0 158.58 118.01 77.55 o -9 1 1 237.37 105.13 91.95 o -8 1 1 515.61 579.92 75.10 o -7 1 1 56.61 28.51 38.31 o -6 1 1 1061.80 1095.78 46.59 o -5 1 1 10771.08 10914.01 267.89 o -4 1 1 32.73 55.79 13.49 o -3 1 1 21709.04 21714.30 521.99 o -2 1 1 4815.51 4307.12 91.34 o -1 1 1 1009.08 1031.42 28.20 o 0 1 1 25464.01 16452.39 533.95 x 1 1 1 79749.01 66502.91 1684.60 x 2 1 1 2782.90 2805.82 61.92 o 3 1 1 26199.97 24583.88 456.09 o 4 1 1 1083.58 1148.20 37.09 o 5 1 1 38.64 57.93 19.62 o 6 1 1 2170.17 2091.03 96.86 o 7 1 1 1886.69 1933.48 105.13 o 8 1 1 1.74 -25.13 44.75 o 9 1 1 241.60 45.98 79.08 o -9 2 1 28.55 3.37 122.61 o -8 2 1 425.10 566.74 68.66 o -7 2 1 16.52 4.29 37.39 o -6 2 1 669.26 914.94 88.89 o -5 2 1 1029.01 1257.32 57.93 o -4 2 1 0.15 4.29 10.42 o -3 2 1 6740.04 6277.39 150.50 o -2 2 1 40939.86 38593.36 876.93 o -1 2 1 310.71 335.33 10.73 o 0 2 1 32975.11 35243.48 971.03 o 1 2 1 2318.90 2289.35 53.33 o 2 2 1 152.59 180.23 18.39 o 3 2 1 4674.16 4358.31 101.15 o 4 2 1 14288.42 14169.79 285.36 o 5 2 1 12.81 31.26 19.31 o 6 2 1 736.64 804.29 38.93 o 7 2 1 189.69 291.80 53.95 o 8 2 1 3.97 -59.77 38.93 o 9 2 1 119.97 -11.95 41.69 x -9 3 1 136.49 268.81 113.72 o -8 3 1 130.01 178.39 82.15 o -7 3 1 205.83 263.60 63.75 o -6 3 1 9.37 0.92 20.84 o -5 3 1 3616.87 3628.81 95.02 o -4 3 1 78.49 68.66 13.18 o -3 3 1 8545.71 8645.81 184.52 o -2 3 1 3764.74 3930.42 95.02 o -1 3 1 16.07 25.13 5.21 o 0 3 1 163.05 182.07 7.36 o 1 3 1 1090.25 1133.49 35.25 o 2 3 1 420.91 401.23 17.47 o 3 3 1 1143.15 1120.00 34.02 o 4 3 1 178.32 200.77 18.70 o 5 3 1 125.31 316.93 40.77 x 6 3 1 361.16 365.36 41.38 o 7 3 1 231.90 243.68 46.90 o 8 3 1 43.03 40.15 39.85 o 9 3 1 61.63 308.35 74.18 x -9 4 1 26.59 161.53 118.01 o -8 4 1 910.03 1040.31 99.00 o -7 4 1 200.63 192.49 41.69 o -6 4 1 3235.13 3390.34 101.15 o -5 4 1 2934.08 2983.60 88.28 o -4 4 1 0.07 -3.98 13.18 o -3 4 1 3177.35 3125.51 82.15 o -2 4 1 37888.56 37983.09 918.62 o -1 4 1 71.70 90.11 11.95 o 0 4 1 5613.90 5970.57 171.03 o 1 4 1 8280.53 8140.99 172.26 o 2 4 1 1621.39 1875.55 63.75 o 3 4 1 11188.72 10919.83 224.67 o 4 4 1 10026.16 9721.37 212.11 o 5 4 1 223.93 224.06 26.05 o 6 4 1 1530.25 1623.91 71.42 o 7 4 1 36.00 88.28 63.45 o 8 4 1 19.52 30.34 53.33 o 9 4 1 243.55 147.43 121.99 o -8 5 1 19.37 121.07 78.16 o -7 5 1 1.77 -52.72 72.03 o -6 5 1 332.28 346.05 38.62 o -5 5 1 696.45 723.06 32.49 o -4 5 1 364.17 366.28 22.99 o -3 5 1 2.49 15.02 7.97 o -2 5 1 1237.05 1202.76 30.65 o -1 5 1 2602.34 2258.39 72.03 o 0 5 1 2350.74 2487.97 71.11 o 1 5 1 306.35 323.37 19.92 o 2 5 1 1396.90 1463.60 40.15 o 3 5 1 25.14 14.41 11.34 o 4 5 1 47.65 45.67 18.08 o 5 5 1 268.83 396.32 41.07 o 6 5 1 372.41 365.67 34.33 o 7 5 1 133.10 183.60 41.07 o 8 5 1 0.01 25.13 64.37 o -8 6 1 302.77 266.05 80.92 o -7 6 1 57.32 68.97 64.67 o -6 6 1 1926.19 2013.79 70.50 o -5 6 1 1428.13 1588.04 59.77 o -4 6 1 227.08 225.90 18.70 o -3 6 1 1167.40 1192.64 35.56 o -2 6 1 13453.87 13326.57 294.56 o -1 6 1 360.74 389.88 19.62 o 0 6 1 14115.79 15494.85 417.47 o 1 6 1 4102.82 3931.64 89.50 o 2 6 1 1015.16 904.83 31.57 o 3 6 1 3111.16 3043.06 85.21 o 4 6 1 4715.85 4681.37 115.56 o 5 6 1 258.29 248.58 28.81 o 6 6 1 1147.76 1273.87 75.40 o 7 6 1 3.88 2.45 48.12 o 8 6 1 11.91 198.62 117.09 o -8 7 1 208.77 190.96 89.20 o -7 7 1 1.12 -74.79 76.63 o -6 7 1 305.06 314.79 36.48 o -5 7 1 2478.29 2686.28 78.16 o -4 7 1 412.92 454.25 24.83 o -3 7 1 2792.58 2945.59 78.77 o -2 7 1 4764.72 4759.53 109.12 o -1 7 1 170.03 278.93 38.31 o 0 7 1 4870.34 5076.78 163.98 o 1 7 1 10290.26 10246.73 236.32 o 2 7 1 417.68 533.03 26.05 o 3 7 1 3592.25 3573.64 97.47 o 4 7 1 299.70 315.40 29.43 o 5 7 1 63.27 87.66 27.89 o 6 7 1 843.83 817.16 49.96 o 7 7 1 578.61 560.00 114.64 o 8 7 1 10.97 194.64 186.97 o -8 8 1 8.44 52.72 79.08 o -7 8 1 6.02 92.57 97.16 o -6 8 1 311.02 874.48 131.19 x -5 8 1 60.73 34.64 26.05 o -4 8 1 958.05 1003.52 39.85 o -3 8 1 148.22 189.43 21.46 o -2 8 1 127.85 151.72 16.25 o -1 8 1 805.96 756.47 29.73 o 0 8 1 4148.50 5177.01 152.95 x 1 8 1 10.68 20.23 15.94 o 2 8 1 1662.17 1672.64 51.49 o 3 8 1 1.08 -11.34 15.33 o 4 8 1 471.96 473.26 30.65 o 5 8 1 211.82 187.28 32.80 o 6 8 1 349.24 406.13 42.91 o 7 8 1 0.89 4.90 58.85 o 8 8 1 49.89 -41.38 79.08 o -7 9 1 5.11 -140.08 93.79 o -6 9 1 145.94 230.19 91.95 o -5 9 1 1625.89 1878.31 77.24 o -4 9 1 61.14 102.68 27.89 o -3 9 1 5197.77 5638.00 142.84 o -2 9 1 1067.56 1112.95 43.22 o -1 9 1 742.32 916.47 118.93 o 0 9 1 3437.25 3387.58 127.51 o 1 9 1 11294.71 11930.71 273.72 o 2 9 1 395.06 428.20 28.51 o 3 9 1 7053.41 7630.03 187.89 o 4 9 1 192.76 228.66 28.51 o 5 9 1 294.36 314.48 42.61 o 6 9 1 364.27 425.13 99.31 o 7 9 1 576.51 746.36 125.67 o -7 10 1 0.49 221.92 129.66 o -6 10 1 8.12 168.89 113.72 o -5 10 1 69.65 0.61 46.59 o -4 10 1 256.05 323.68 41.07 o -3 10 1 579.60 621.00 34.02 o -2 10 1 2122.17 2186.05 68.35 o -1 10 1 62.08 81.53 22.99 o 0 10 1 1004.81 1200.31 64.98 o 1 10 1 472.30 391.11 28.81 o 2 10 1 12.40 18.70 22.38 o 3 10 1 276.52 266.97 27.89 o 4 10 1 936.34 944.98 56.40 o 5 10 1 72.42 32.80 34.94 o 6 10 1 44.28 280.46 142.22 o 7 10 1 43.60 245.82 137.62 o -7 11 1 110.66 1334.25 326.13 x -6 11 1 5.84 -5.52 68.05 o -5 11 1 633.27 1433.56 273.72 o -4 11 1 6.99 36.78 31.88 o -3 11 1 2889.98 2791.11 110.96 o -2 11 1 475.61 398.77 28.20 o -1 11 1 671.58 629.27 39.85 o 0 11 1 2.80 21.46 23.29 o 1 11 1 1017.40 928.73 48.12 o 2 11 1 277.75 310.80 39.85 o 3 11 1 1365.36 1396.78 63.75 o 4 11 1 5.57 33.72 33.41 o 5 11 1 137.74 198.62 95.33 o 6 11 1 72.91 109.12 115.25 o 7 11 1 132.30 141.92 118.31 o -6 12 1 379.88 319.08 102.99 o -5 12 1 212.27 421.76 115.25 o -4 12 1 26.28 20.54 59.16 o -3 12 1 424.44 489.81 49.66 o -2 12 1 1592.57 1644.75 72.34 o -1 12 1 31.72 57.93 28.81 o 0 12 1 2013.06 1836.01 116.17 o 1 12 1 333.49 281.07 36.17 o 2 12 1 1.24 26.67 25.75 o 3 12 1 399.25 371.19 43.83 o 4 12 1 927.66 837.09 59.77 o 5 12 1 60.82 132.41 102.68 o 6 12 1 302.49 134.87 83.37 o -6 13 1 83.39 38.93 49.35 o -5 13 1 0.15 31.26 92.57 o -4 13 1 0.62 6.13 65.59 o -3 13 1 140.63 160.61 38.31 o -2 13 1 1.62 -46.28 31.57 o -1 13 1 381.26 282.30 43.22 o 0 13 1 131.68 31.88 26.05 x 1 13 1 8.73 3.07 31.26 o 2 13 1 67.06 86.13 39.23 o 3 13 1 119.20 131.19 50.27 o 4 13 1 31.09 208.12 94.10 o 5 13 1 55.41 112.18 102.99 o -5 14 1 154.54 17.47 102.38 o -4 14 1 120.89 310.50 72.03 x -3 14 1 1.40 -28.51 81.84 o -2 14 1 663.07 589.73 54.25 o -1 14 1 14.28 58.24 34.94 o 0 14 1 1441.20 1496.09 87.66 o 1 14 1 221.68 178.08 41.99 o 2 14 1 197.82 188.51 38.93 o 3 14 1 82.67 100.54 52.41 o 4 14 1 263.39 323.98 102.99 o 5 14 1 69.32 166.13 102.68 o -4 15 1 0.78 78.47 87.05 o -3 15 1 80.18 106.67 87.36 o -2 15 1 193.89 250.73 101.15 o -1 15 1 44.50 -7.66 38.31 o 0 15 1 55.60 142.53 51.19 o 1 15 1 73.22 72.34 37.09 o 2 15 1 4.32 3.07 49.66 o 3 15 1 41.25 84.29 68.05 o 4 15 1 14.51 173.49 101.46 o -3 16 1 2.07 10.73 69.88 o -2 16 1 144.08 236.93 74.48 o -1 16 1 29.95 -53.95 57.62 o 0 16 1 440.09 423.60 69.58 o 1 16 1 0.05 36.48 36.17 o 2 16 1 275.27 62.53 82.45 x 3 16 1 4.40 88.28 67.13 o -1 17 1 41.39 -35.25 68.35 o 0 17 1 29.71 55.17 44.14 o 1 17 1 198.83 61.00 65.59 o -8 0 2 1359.13 1547.89 110.96 o -7 0 2 201.37 239.69 55.79 o -6 0 2 300.52 314.18 40.77 o -5 0 2 485.51 512.18 34.02 o -4 0 2 670.13 688.43 35.86 o -3 0 2 4048.31 3377.16 108.20 o -2 0 2 26420.25 24095.91 811.95 o -1 0 2 17052.44 15846.72 691.19 o 0 0 2 12890.00 12976.84 400.61 o 1 0 2 419.47 487.97 22.99 o 2 0 2 2525.47 2471.11 83.98 o 3 0 2 11046.30 11031.71 332.26 o 4 0 2 15761.41 15238.60 447.51 o 5 0 2 228.49 237.24 38.62 o 6 0 2 1261.95 1268.04 94.71 o 7 0 2 155.39 88.28 83.68 o 8 0 2 218.49 230.50 60.38 o 9 0 2 307.70 320.61 80.61 o -8 1 2 10.57 -24.21 45.36 o -7 1 2 0.02 32.80 36.78 o -6 1 2 45.13 130.88 43.52 o -5 1 2 297.95 315.71 26.05 o -4 1 2 249.28 311.11 19.92 o -3 1 2 616.32 631.72 29.12 o -2 1 2 811.87 838.01 23.29 o -1 1 2 656.12 389.88 20.54 x 0 1 2 2648.76 3051.95 78.47 o 1 1 2 16961.46 16621.59 367.51 o 2 1 2 331.97 397.85 18.39 o 3 1 2 3976.08 4035.86 105.44 o 4 1 2 405.60 440.15 24.83 o 5 1 2 737.90 1074.63 76.63 o 6 1 2 362.94 360.15 28.20 o 7 1 2 310.61 333.79 49.04 o 8 1 2 0.16 -36.78 46.28 o 9 1 2 4.98 -36.78 38.93 o -9 2 2 13.79 152.64 108.81 o -8 2 2 906.96 1037.24 113.72 o -7 2 2 132.47 164.60 45.36 o -6 2 2 1103.66 1158.62 59.46 o -5 2 2 47.15 42.30 22.68 o -4 2 2 2799.51 2698.85 69.88 o -3 2 2 1278.65 1192.34 30.04 o -2 2 2 45827.07 42972.51 885.52 o -1 2 2 5216.45 5262.83 122.30 o 0 2 2 13546.78 13822.51 353.41 o 1 2 2 205.07 294.56 14.71 o 2 2 2 3131.14 3311.57 106.05 o 3 2 2 5035.20 4825.74 105.75 o 4 2 2 6587.61 6697.62 138.85 o 5 2 2 342.01 306.51 41.38 o 6 2 2 517.37 579.62 40.77 o 7 2 2 118.01 104.21 47.82 o 8 2 2 71.15 53.33 53.33 o 9 2 2 175.03 163.06 123.83 o -9 3 2 109.68 249.81 102.68 o -8 3 2 19.75 132.41 122.30 o -7 3 2 274.06 253.49 42.61 o -6 3 2 545.79 589.12 37.70 o -5 3 2 5655.73 6237.23 214.25 o -4 3 2 1416.45 1356.01 38.93 o -3 3 2 4213.18 4069.27 97.47 o -2 3 2 485.33 561.23 18.08 o -1 3 2 13.58 25.44 4.60 o 0 3 2 5006.97 5451.03 148.97 o 1 3 2 19889.76 19320.13 459.46 o 2 3 2 2352.01 2192.18 64.98 o 3 3 2 2258.77 2353.71 54.56 o 4 3 2 208.21 245.82 19.92 o 5 3 2 601.41 709.58 47.20 o 6 3 2 1485.70 1318.01 83.68 o 7 3 2 1428.10 1486.28 57.32 o 8 3 2 8.20 3.07 57.62 o 9 3 2 28.61 5.21 44.44 o -9 4 2 2.04 132.72 105.75 o -8 4 2 78.34 4.90 77.55 o -7 4 2 20.66 -11.95 34.64 o -6 4 2 205.29 338.70 40.15 x -5 4 2 37.83 75.71 23.60 o -4 4 2 27.56 30.96 10.73 o -3 4 2 1.10 12.87 9.81 o -2 4 2 2296.99 2146.82 57.62 o -1 4 2 1585.67 1733.94 73.56 o 0 4 2 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