#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231775.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_2231775_Fobs loop_ _publ_author_name 'Makhoba, Sizwe' 'Muller, Alfred' 'Meijboom, Reinout' 'Omondi, Bernard' _publ_section_title ; trans-Carbonylchloridobis[dicyclohexyl(4-isopropylphenyl)phosphane]rhodium(I) acetone monosolvate ; _journal_coeditor_code ZL2392 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1286 _journal_page_last m1287 _journal_volume 67 _journal_year 2011 _space_group_IT_number 96 _symmetry_space_group_name_Hall 'P 4nw 2abw' _symmetry_space_group_name_H-M 'P 43 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0130 _cell_length_b 16.0130 _cell_length_c 35.5570 _exptl_crystal_F_000 3648.00 _reflns_d_resolution_high 0.7477 _cod_data_source_file zl2392Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_10bo_sizw1_0m in P4(3)2(1)2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 584.20 _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+1/4' '-x+1/2, y+1/2, -z+3/4' '-y, -x, -z+1/2' 'y, x, -z' 'y+1/2, -x+1/2, z+1/4' '-y+1/2, x+1/2, z+3/4' 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 1 0 103818.89 101822.77 966.25 o 0 2 0 32177.61 32385.27 314.62 o 1 2 0 22974.59 22067.75 155.97 o 2 2 0 4060.39 4212.49 69.42 o 1 3 0 401.20 410.12 25.56 o 2 3 0 259053.73 256256.97 1722.83 o 3 3 0 3531.49 3295.92 92.72 o 0 4 0 132608.97 133567.64 1225.58 o 1 4 0 44006.70 45022.66 303.26 o 2 4 0 9497.95 9112.27 88.34 o 3 4 0 24450.30 23604.83 186.96 o 4 4 0 38153.94 36353.37 396.00 o 1 5 0 4682.51 4719.01 62.88 o 2 5 0 18.61 -9.12 30.76 o 3 5 0 65.17 22.19 33.58 o 4 5 0 32.41 -0.12 32.43 o 5 5 0 179032.72 180121.53 1746.18 o 0 6 0 703.74 1068.18 55.92 o 1 6 0 66092.38 64968.55 436.70 o 2 6 0 39.22 43.23 33.69 o 3 6 0 2182.88 2424.71 52.79 o 4 6 0 5730.16 5533.26 82.64 o 5 6 0 11906.54 11503.15 120.74 o 6 6 0 26630.96 29600.29 336.24 o 1 7 0 9458.27 9798.83 99.17 o 2 7 0 13110.82 12268.49 119.12 o 3 7 0 13721.76 13876.48 130.41 o 4 7 0 8842.68 7626.40 95.91 o 5 7 0 34139.73 32011.58 271.89 o 6 7 0 4602.35 4839.53 80.04 o 7 7 0 4392.94 4290.58 119.12 o 0 8 0 400.50 480.85 53.44 o 1 8 0 4365.58 4902.11 73.03 o 2 8 0 1765.67 1637.42 46.35 o 3 8 0 25187.45 24929.95 199.28 o 4 8 0 25518.42 25854.59 212.60 o 5 8 0 9907.72 10860.84 121.10 o 6 8 0 512.01 433.55 42.20 o 7 8 0 18248.84 19890.86 188.98 o 8 8 0 48990.07 50401.89 609.16 o 1 9 0 4377.06 4237.15 74.15 o 2 9 0 37596.01 35499.15 265.77 o 3 9 0 4647.23 4755.56 77.46 o 4 9 0 2797.47 3187.68 76.54 o 5 9 0 225.99 203.55 49.78 o 6 9 0 163.34 146.40 49.84 o 7 9 0 5571.38 5945.46 114.85 o 8 9 0 3488.51 3602.31 119.06 o 9 9 0 9667.42 11254.74 277.22 o 0 10 0 36394.43 37424.70 402.53 o 1 10 0 30566.81 30117.28 242.41 o 2 10 0 4829.49 4825.04 77.89 o 3 10 0 3230.50 3095.40 69.83 o 4 10 0 1674.19 1913.38 69.28 o 5 10 0 766.13 767.59 65.21 o 6 10 0 5929.15 5975.37 124.84 o 7 10 0 5832.24 5529.76 121.73 o 8 10 0 7816.89 8113.16 170.99 o 9 10 0 3867.14 4022.09 138.46 o 10 10 0 6851.70 7446.34 310.21 o 1 11 0 325.05 334.51 45.32 o 2 11 0 137.23 153.05 45.56 o 3 11 0 403.58 520.67 62.38 o 4 11 0 1984.08 2135.69 86.30 o 5 11 0 11.55 13.62 63.78 o 6 11 0 13679.61 13643.27 189.59 o 7 11 0 845.60 967.98 82.85 o 8 11 0 1627.35 1827.31 100.79 o 9 11 0 312.93 515.32 99.13 o 10 11 0 4574.78 4512.46 185.28 o 11 11 0 997.63 920.72 186.32 o 0 12 0 9019.30 8947.23 183.81 o 1 12 0 1.29 23.51 49.91 o 2 12 0 8677.65 8197.52 137.03 o 3 12 0 173.00 157.47 64.33 o 4 12 0 6660.69 7055.91 141.65 o 5 12 0 6529.87 6992.19 145.56 o 6 12 0 357.85 330.65 73.53 o 7 12 0 3434.83 3552.10 133.58 o 8 12 0 1292.29 1365.91 104.43 o 9 12 0 7187.81 7042.10 206.67 o 10 12 0 16050.62 16298.77 328.23 o 11 12 0 993.20 978.67 140.65 o 12 12 0 5144.79 5559.16 304.90 o 1 13 0 2250.13 2328.23 84.68 o 2 13 0 14.97 -35.52 62.61 o 3 13 0 10475.78 10519.61 167.22 o 4 13 0 57.41 46.80 69.08 o 5 13 0 63.08 -30.65 70.84 o 6 13 0 6000.51 6109.52 148.91 o 7 13 0 1725.45 1803.16 111.59 o 8 13 0 5927.77 5794.61 155.26 o 9 13 0 5826.05 5892.03 191.40 o 10 13 0 1402.10 1401.04 141.76 o 11 13 0 46.97 16.40 118.81 o 12 13 0 982.98 1328.28 150.03 o 13 13 0 11688.71 11485.18 435.20 o 0 14 0 1397.66 1444.32 122.80 o 1 14 0 725.80 556.08 83.90 o 2 14 0 5.50 54.43 69.64 o 3 14 0 4440.72 4261.99 125.96 o 4 14 0 6036.18 6266.16 153.10 o 5 14 0 10536.45 10296.95 194.52 o 6 14 0 564.85 568.67 91.27 o 7 14 0 14982.90 14474.41 256.03 o 8 14 0 3014.64 2876.52 131.12 o 9 14 0 1359.21 1440.05 135.24 o 10 14 0 4.19 5.95 114.29 o 11 14 0 773.95 858.39 137.48 o 12 14 0 2.32 -74.43 127.21 o 13 14 0 783.88 1048.96 155.12 o 14 14 0 7016.99 6956.56 373.14 o 1 15 0 62.74 -11.55 84.15 o 2 15 0 4384.03 4420.35 130.42 o 3 15 0 3004.72 3401.63 127.37 o 4 15 0 2380.85 2552.77 118.47 o 5 15 0 2.70 -70.06 92.44 o 6 15 0 6121.76 6538.89 186.64 o 7 15 0 4789.42 4472.24 170.87 o 8 15 0 502.66 418.98 108.95 o 9 15 0 376.33 189.76 120.73 o 10 15 0 2435.41 2616.39 188.04 o 11 15 0 976.62 1114.83 153.09 o 12 15 0 4864.45 4954.44 222.09 o 13 15 0 5679.26 5672.19 242.62 o 14 15 0 4050.35 3858.21 215.69 o 15 15 0 580.76 365.80 230.14 o 0 16 0 274.03 222.90 137.52 o 1 16 0 1573.12 1800.64 126.50 o 2 16 0 2537.16 2667.49 141.17 o 3 16 0 442.70 307.86 91.73 o 4 16 0 3.54 256.17 99.25 o 5 16 0 409.01 326.49 105.61 o 6 16 0 322.37 301.42 115.78 o 7 16 0 919.32 855.80 125.84 o 8 16 0 71.84 -71.30 131.41 o 9 16 0 1.04 -67.93 128.59 o 10 16 0 666.96 359.21 150.98 o 11 16 0 11830.62 12215.86 346.47 o 12 16 0 405.86 325.48 147.01 o 13 16 0 3041.64 2980.95 201.88 o 14 16 0 2950.06 3267.07 215.01 o 1 17 0 1597.21 1487.43 134.07 o 2 17 0 449.52 371.75 114.73 o 3 17 0 1058.49 908.91 125.21 o 4 17 0 327.51 224.98 107.66 o 5 17 0 6666.22 6586.47 207.18 o 6 17 0 481.66 685.61 122.44 o 7 17 0 5964.47 6187.18 219.60 o 8 17 0 762.59 738.47 164.82 o 9 17 0 6.27 -98.13 142.74 o 10 17 0 2098.17 1792.23 223.39 o 11 17 0 22.63 -128.85 156.39 o 12 17 0 868.86 798.26 182.66 o 0 18 0 20.62 30.49 164.54 o 1 18 0 2054.32 2513.94 159.13 o 2 18 0 1024.86 1199.93 136.06 o 3 18 0 383.59 298.83 129.07 o 4 18 0 1940.16 1732.55 162.60 o 5 18 0 370.43 428.35 128.94 o 6 18 0 217.02 70.37 120.84 o 7 18 0 484.55 484.98 146.35 o 8 18 0 4891.09 4850.37 234.86 o 9 18 0 466.38 354.40 171.80 o 10 18 0 257.65 -110.24 167.01 o 11 18 0 7665.99 7874.54 335.32 o 1 19 0 234.85 169.56 125.82 o 2 19 0 951.63 1060.53 151.16 o 3 19 0 397.26 147.25 142.76 o 4 19 0 219.18 296.99 155.46 o 5 19 0 149.94 83.24 147.54 o 6 19 0 1553.58 1350.38 154.83 o 7 19 0 419.02 338.52 152.58 o 8 19 0 411.14 349.54 170.81 o 9 19 0 1475.52 1564.82 197.13 o 0 20 0 431.40 634.42 203.29 o 1 20 0 399.33 527.43 141.65 o 2 20 0 473.61 445.42 158.31 o 3 20 0 616.51 309.71 159.37 o 4 20 0 44.67 -145.40 152.31 o 5 20 0 681.91 691.40 170.36 o 6 20 0 2.49 -164.08 164.08 o 7 20 0 1945.16 1760.67 206.97 o 1 21 0 44.89 -102.93 152.85 o 2 21 0 1540.01 1731.59 192.04 o 3 21 0 2741.76 2532.51 231.54 o 4 21 0 133.72 -173.48 340.28 o 1 1 1 23248.78 23627.84 172.81 o -1 2 1 10732.71 10344.50 86.77 o 0 2 1 70032.01 69541.37 461.32 o 1 2 1 10129.23 9755.43 84.34 o 2 2 1 31533.25 32047.48 222.93 o -2 3 1 65960.04 66386.65 451.98 o -1 3 1 11771.09 11937.82 111.84 o 0 3 1 1063.10 1226.43 30.57 o 1 3 1 13215.88 13430.39 107.37 o 2 3 1 64620.73 65033.51 477.34 o 3 3 1 3168.78 3203.89 49.04 o -3 4 1 12717.95 12445.61 113.38 o -2 4 1 9300.23 8784.97 91.33 o -1 4 1 24471.17 24323.54 181.48 o 0 4 1 123616.84 124685.72 820.87 o 1 4 1 25261.28 24959.42 184.70 o 2 4 1 9582.25 9180.91 93.16 o 3 4 1 12580.02 12272.40 115.94 o 4 4 1 293985.66 297326.53 2008.95 o -4 5 1 3926.80 3648.48 64.52 o -3 5 1 41341.10 41876.76 320.56 o -2 5 1 35492.71 34341.40 254.64 o -1 5 1 8029.71 8147.24 84.69 o 0 5 1 26002.59 26117.73 193.38 o 1 5 1 8071.58 8296.81 85.14 o 2 5 1 35540.94 34756.96 260.17 o 3 5 1 41672.45 42520.10 312.76 o 4 5 1 4233.16 4156.49 64.44 o 5 5 1 41985.32 42275.16 317.10 o -5 6 1 9189.44 9216.39 105.48 o -4 6 1 36318.84 35402.57 279.85 o -3 6 1 33073.84 33457.40 271.66 o -2 6 1 3354.89 3130.88 56.18 o -1 6 1 16332.01 16610.24 136.79 o 0 6 1 827.87 896.88 38.06 o 1 6 1 16032.09 16519.53 138.48 o 2 6 1 3420.23 3107.83 54.63 o 3 6 1 33277.97 33537.73 256.16 o 4 6 1 37236.45 36378.99 280.78 o 5 6 1 8930.00 8706.67 100.87 o 6 6 1 11.98 24.84 39.10 o -6 7 1 8425.50 8540.43 107.00 o -5 7 1 7616.83 7104.29 102.81 o -4 7 1 3885.69 4210.48 79.43 o -3 7 1 1409.52 1412.05 50.11 o -2 7 1 38901.63 38239.52 279.19 o -1 7 1 25.56 15.84 34.10 o 0 7 1 12026.67 11067.27 106.68 o 1 7 1 15.78 -4.40 33.33 o 2 7 1 39258.59 38328.54 275.63 o 3 7 1 1376.66 1365.49 45.76 o 4 7 1 3960.43 4365.04 73.31 o 5 7 1 7382.61 7028.25 96.84 o 6 7 1 8744.60 8857.14 108.05 o 7 7 1 13087.79 13307.16 144.13 o -7 8 1 4746.93 5401.04 103.91 o -6 8 1 11921.03 11266.32 141.12 o -5 8 1 9721.12 9972.57 128.79 o -4 8 1 3304.96 3063.47 71.70 o -3 8 1 2759.89 2762.85 66.61 o -2 8 1 3788.25 4111.45 70.06 o -1 8 1 32325.95 31412.23 238.80 o 0 8 1 11385.95 11347.48 111.87 o 1 8 1 33409.21 32621.63 242.97 o 2 8 1 3834.53 4314.56 70.16 o 3 8 1 2679.96 2733.66 61.55 o 4 8 1 2899.88 2806.40 63.65 o 5 8 1 9713.33 9996.15 119.19 o 6 8 1 11308.29 10918.37 131.97 o 7 8 1 4408.92 4949.24 97.90 o 8 8 1 11122.02 12012.01 152.87 o -8 9 1 1145.81 1253.52 71.33 o -7 9 1 5302.52 5502.79 104.87 o -6 9 1 3708.80 4044.79 92.81 o -5 9 1 3650.61 3999.73 93.83 o -4 9 1 9797.05 10024.08 122.05 o -3 9 1 1828.27 1708.05 59.37 o -2 9 1 783.95 855.65 44.85 o -1 9 1 26971.31 27221.19 213.34 o 0 9 1 35783.48 35974.97 268.29 o 1 9 1 26845.87 27087.65 216.20 o 2 9 1 785.09 775.16 45.56 o 3 9 1 1823.40 1781.06 53.76 o 4 9 1 9727.78 9848.40 117.01 o 5 9 1 4119.60 4384.36 78.12 o 6 9 1 4045.95 4381.45 86.14 o 7 9 1 5269.34 5331.98 108.62 o 8 9 1 1058.60 1130.61 72.07 o 9 9 1 7681.76 7999.30 178.89 o -9 10 1 1340.96 1524.91 110.22 o -8 10 1 4738.06 4958.86 127.12 o -7 10 1 7016.38 7095.05 141.93 o -6 10 1 1703.97 1721.27 80.01 o -5 10 1 6844.49 6781.18 121.28 o -4 10 1 409.77 491.42 54.09 o -3 10 1 6182.67 6258.75 102.96 o -2 10 1 18023.77 17804.00 173.63 o -1 10 1 3001.56 2890.45 62.54 o 0 10 1 23350.50 23779.48 199.48 o 1 10 1 2912.81 2874.85 62.32 o 2 10 1 18202.60 18110.50 165.87 o 3 10 1 6099.49 6111.20 90.35 o 4 10 1 373.78 450.49 49.86 o 5 10 1 6745.69 6544.90 118.97 o 6 10 1 1602.91 1658.24 75.73 o 7 10 1 6983.08 7284.58 128.60 o 8 10 1 4652.18 4779.98 131.22 o 9 10 1 1420.01 1679.81 113.27 o 10 10 1 25028.28 23922.71 373.03 o -10 11 1 4653.24 4302.38 182.37 o -9 11 1 19609.08 18660.78 367.09 o -8 11 1 6243.39 6138.47 155.16 o -7 11 1 5237.40 5401.10 139.42 o -6 11 1 200.48 205.03 68.21 o -5 11 1 1140.03 1091.37 76.93 o -4 11 1 4763.63 5223.26 120.69 o -3 11 1 6012.55 6124.82 118.07 o -2 11 1 7492.29 8120.91 120.42 o -1 11 1 11817.54 11852.35 126.36 o 0 11 1 553.40 652.40 49.87 o 1 11 1 11503.86 11585.74 128.53 o 2 11 1 7782.64 8206.61 115.69 o 3 11 1 5969.90 5885.71 108.61 o 4 11 1 5180.46 5348.79 119.58 o 5 11 1 1095.84 1098.85 72.89 o 6 11 1 184.45 123.31 63.89 o 7 11 1 5080.44 5252.13 127.56 o 8 11 1 5959.13 5785.18 161.20 o 9 11 1 19740.18 18983.38 314.46 o 10 11 1 4694.39 4419.84 182.69 o 11 11 1 1.31 -109.63 109.63 o -11 12 1 295.72 400.79 122.26 o -10 12 1 481.29 353.90 118.73 o -9 12 1 9010.77 8915.46 218.73 o -8 12 1 6722.90 6814.55 168.09 o -7 12 1 14887.02 14850.94 233.14 o -6 12 1 297.08 201.77 74.87 o -5 12 1 3527.83 3375.60 108.92 o -4 12 1 6579.11 6079.46 135.88 o -3 12 1 1643.19 1716.49 82.17 o -2 12 1 3205.60 3384.73 94.91 o -1 12 1 688.22 599.86 62.43 o 0 12 1 1876.34 1923.38 67.79 o 1 12 1 675.70 579.53 53.67 o 2 12 1 3523.45 3753.52 89.46 o 3 12 1 1333.03 1440.39 77.13 o 4 12 1 6679.74 6458.14 136.14 o 5 12 1 3508.57 3422.40 109.26 o 6 12 1 285.04 131.28 71.02 o 7 12 1 15119.82 15329.44 223.82 o 8 12 1 6224.94 6076.22 174.85 o 9 12 1 9466.64 9202.66 265.69 o 10 12 1 468.29 250.44 115.59 o 11 12 1 320.56 332.61 121.89 o 12 12 1 514.45 890.88 136.49 o -12 13 1 179.94 183.09 127.94 o -11 13 1 3458.36 3493.50 183.21 o -10 13 1 638.41 693.07 128.74 o -9 13 1 1312.51 1211.63 110.85 o -8 13 1 9366.54 9891.39 242.95 o -7 13 1 58.24 8.98 85.55 o -6 13 1 16405.24 16526.17 242.27 o -5 13 1 91.97 201.45 73.57 o -4 13 1 4193.57 4340.12 122.16 o -3 13 1 69.19 -65.98 65.98 o -2 13 1 1895.49 2138.17 92.14 o -1 13 1 2325.27 2294.23 91.57 o 0 13 1 1325.00 1227.24 81.04 o 1 13 1 2450.66 2904.77 99.58 o 2 13 1 2053.23 2338.83 83.74 o 3 13 1 32.18 38.05 67.48 o 4 13 1 4375.20 4621.83 122.53 o 5 13 1 75.16 -24.86 69.26 o 6 13 1 16672.13 16590.85 234.21 o 7 13 1 48.62 -0.12 82.52 o 8 13 1 9456.73 9804.46 223.24 o 9 13 1 1283.74 1324.90 124.46 o 10 13 1 603.11 655.04 128.28 o 11 13 1 3464.84 3500.34 183.84 o 12 13 1 185.40 247.46 129.65 o 13 13 1 2237.42 2147.35 170.17 o -13 14 1 543.09 403.39 143.52 o -12 14 1 2940.19 3303.93 190.85 o -11 14 1 1257.69 1243.43 162.05 o -10 14 1 2063.25 2138.38 161.79 o -9 14 1 848.72 837.02 122.05 o -8 14 1 1147.22 1072.52 108.74 o -7 14 1 8605.48 8242.91 197.75 o -6 14 1 6976.39 7058.22 177.28 o -5 14 1 20204.37 19651.46 271.11 o -4 14 1 4619.17 4962.55 137.04 o -3 14 1 1877.91 1914.06 99.99 o -2 14 1 663.49 619.33 82.62 o -1 14 1 975.56 980.26 81.00 o 0 14 1 1903.06 2192.09 104.01 o 1 14 1 1064.79 1166.57 87.93 o 2 14 1 692.01 635.69 80.03 o 3 14 1 1899.98 1951.77 96.86 o 4 14 1 4689.81 4844.24 135.35 o 5 14 1 19074.21 18749.83 264.16 o 6 14 1 6966.19 6862.31 168.84 o 7 14 1 8202.93 8216.21 226.93 o 8 14 1 1027.57 1084.59 115.34 o 9 14 1 838.21 777.50 132.34 o 10 14 1 2113.79 2101.69 155.49 o 11 14 1 1253.88 1297.20 145.60 o 12 14 1 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