#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2014045.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_2014045_Fobs loop_ _publ_author_name 'Han, Won Seok' 'Lee, Soon W.' _publ_section_title ; Azido[1,1'-bis(diphenylphosphino)ferrocene](pentamethylcyclopentadienyl)rhodium(III) hexafluorophosphate ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m189 _journal_page_last m190 _journal_volume 60 _journal_year 2004 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.669 _cell_angle_gamma 90.000 _cell_length_a 14.7592 _cell_length_b 17.8294 _cell_length_c 15.7356 _exptl_crystal_F_000 1992.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file ob1171Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ABSRH in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 448.06 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 4482.24 5342.55 211.74 o 4 0 0 47667.26 46431.00 1413.53 o 6 0 0 6526.92 6975.49 263.06 o 8 0 0 3743.77 3942.13 175.77 o 10 0 0 678.45 580.08 157.59 o 12 0 0 2197.29 2247.15 212.69 o 14 0 0 584.90 773.99 197.72 o 16 0 0 541.88 344.76 214.56 o 2 1 0 42567.32 44946.09 1038.23 o 3 1 0 81.34 64.66 59.11 o 4 1 0 43118.55 43613.86 1435.68 o 5 1 0 6781.51 7005.37 293.57 o 6 1 0 99.56 306.19 98.29 o 7 1 0 2737.09 3027.39 152.58 o 8 1 0 5556.69 4896.28 190.18 o 9 1 0 1451.21 1455.56 159.42 o 10 1 0 15996.67 15539.32 584.75 o 11 1 0 152.79 144.43 143.49 o 12 1 0 5345.72 5651.93 307.02 o 13 1 0 605.48 489.21 193.48 o 14 1 0 7725.56 8174.68 357.08 o 15 1 0 45.62 175.99 185.55 o 16 1 0 8.20 -83.98 173.21 o 17 1 0 184.47 -179.81 180.13 o 0 2 0 160531.72 148552.17 1658.66 o 1 2 0 2310.68 2825.61 79.53 o 2 2 0 136.75 40.21 54.69 o 3 2 0 1335.80 1519.10 88.87 o 4 2 0 83191.51 82592.91 1978.91 o 5 2 0 3819.96 4162.59 159.47 o 6 2 0 489.96 278.10 107.55 o 7 2 0 2147.13 2156.81 146.01 o 8 2 0 1491.44 1437.61 145.04 o 9 2 0 7322.73 7103.35 300.82 o 10 2 0 1490.12 1266.79 184.84 o 11 2 0 113.39 435.80 160.61 o 12 2 0 731.88 910.27 180.34 o 13 2 0 1654.38 1711.11 213.99 o 14 2 0 2.46 -151.16 171.79 o 15 2 0 1417.59 1351.01 254.35 o 16 2 0 314.22 168.77 186.81 o 17 2 0 254.41 17.69 212.59 o 1 3 0 64764.66 59417.46 1480.54 o 2 3 0 57375.70 60001.96 1505.57 o 3 3 0 8035.18 7351.64 278.15 o 4 3 0 123.57 28.30 91.71 o 5 3 0 7461.60 6383.98 225.64 o 6 3 0 34.89 116.17 110.17 o 7 3 0 4321.39 4524.02 178.36 o 8 3 0 792.89 979.34 137.27 o 9 3 0 1491.29 1614.40 169.59 o 10 3 0 6906.87 7372.20 314.69 o 11 3 0 3992.59 3322.68 233.98 o 12 3 0 1962.23 1823.81 216.41 o 13 3 0 1294.81 969.57 212.68 o 14 3 0 8258.80 8383.97 370.21 o 15 3 0 313.19 -94.17 172.20 o 16 3 0 307.05 639.36 205.81 o 17 3 0 943.79 1087.89 230.29 o 0 4 0 4809.01 4132.50 150.37 o 1 4 0 11126.48 10326.46 405.22 o 2 4 0 691.50 641.65 92.69 o 3 4 0 7225.90 6726.97 242.99 o 4 4 0 8693.21 8533.88 293.51 o 5 4 0 1698.65 1438.52 124.77 o 6 4 0 2132.00 2216.87 146.69 o 7 4 0 2829.19 3132.16 176.52 o 8 4 0 8.36 4.80 139.63 o 9 4 0 11903.99 12339.26 602.63 o 10 4 0 4529.59 5018.66 266.20 o 11 4 0 306.98 238.85 181.33 o 12 4 0 74.90 4.73 177.36 o 13 4 0 6113.89 5306.70 302.02 o 14 4 0 132.61 298.77 181.69 o 15 4 0 1507.25 1777.07 319.62 o 16 4 0 61.77 233.04 197.83 o 17 4 0 71.93 99.73 235.11 o 1 5 0 32109.14 31959.91 1430.86 o 2 5 0 2112.67 1997.55 124.27 o 3 5 0 6046.33 5881.62 263.24 o 4 5 0 8551.09 8602.74 270.82 o 5 5 0 14176.45 14842.48 665.57 o 6 5 0 1996.72 2170.41 155.25 o 7 5 0 2565.43 2990.44 190.87 o 8 5 0 10302.26 11039.06 446.13 o 9 5 0 147.77 254.60 149.09 o 10 5 0 4014.27 4376.10 247.95 o 11 5 0 2044.36 2423.05 221.44 o 12 5 0 7.40 362.55 217.60 o 13 5 0 54.85 45.68 199.22 o 14 5 0 628.29 648.23 190.25 o 15 5 0 30.60 -307.43 307.43 o 16 5 0 588.16 526.85 194.18 o 17 5 0 579.71 796.62 244.67 o 0 6 0 2307.27 2355.79 128.03 o 1 6 0 3228.64 2733.10 141.07 o 2 6 0 20701.42 21914.63 801.76 o 3 6 0 5489.49 5881.39 240.33 o 4 6 0 1361.56 1846.97 142.80 o 5 6 0 774.58 1312.08 150.72 o 6 6 0 20556.13 21702.98 994.09 o 7 6 0 705.47 868.12 142.17 o 8 6 0 189.11 196.39 158.93 o 9 6 0 4298.26 4511.40 232.31 o 10 6 0 1151.06 751.03 186.21 o 11 6 0 231.67 151.31 173.18 o 12 6 0 3012.51 3845.48 271.25 o 13 6 0 4369.03 4468.30 299.23 o 14 6 0 226.07 150.63 177.73 o 15 6 0 854.59 1027.85 220.11 o 16 6 0 1893.76 2251.65 270.21 o 1 7 0 10157.96 10414.74 435.04 o 2 7 0 1042.44 1099.47 120.98 o 3 7 0 8126.60 7829.26 361.17 o 4 7 0 29554.54 28930.58 1161.24 o 5 7 0 2604.60 1991.29 163.91 o 6 7 0 1649.58 1450.03 167.59 o 7 7 0 117.13 59.25 145.93 o 8 7 0 6905.29 6556.39 256.66 o 9 7 0 8.40 213.79 165.51 o 10 7 0 726.87 819.33 191.29 o 11 7 0 314.75 340.41 176.86 o 12 7 0 83.87 -125.26 164.23 o 13 7 0 250.24 817.62 215.19 o 14 7 0 898.20 501.06 221.52 o 15 7 0 57.47 -80.26 216.63 o 16 7 0 804.00 672.46 216.23 o 0 8 0 505.70 567.93 112.82 o 1 8 0 867.89 1287.48 127.80 o 2 8 0 6917.29 6566.75 390.54 o 3 8 0 390.49 241.42 119.27 o 4 8 0 276.16 374.74 127.76 o 5 8 0 83.49 59.01 126.49 o 6 8 0 15968.10 15170.55 821.41 o 7 8 0 1640.21 1857.16 179.82 o 8 8 0 57.49 74.18 169.90 o 9 8 0 2.17 -134.84 163.61 o 10 8 0 2344.20 2692.31 235.45 o 11 8 0 1570.74 1839.02 217.88 o 12 8 0 1944.11 2107.06 243.95 o 13 8 0 513.45 784.94 223.39 o 14 8 0 23.17 70.42 324.52 o 15 8 0 169.66 -75.96 212.07 o 16 8 0 1667.40 1458.48 252.74 o 1 9 0 201.18 20.26 116.76 o 2 9 0 2105.07 1961.57 183.35 o 3 9 0 212.83 264.88 123.81 o 4 9 0 1794.50 1742.96 171.65 o 5 9 0 1917.67 2150.68 192.41 o 6 9 0 3.13 298.47 159.62 o 7 9 0 3540.68 4073.70 235.42 o 8 9 0 8972.81 8306.64 441.12 o 9 9 0 140.09 -92.62 175.35 o 10 9 0 3.44 215.11 177.78 o 11 9 0 4098.10 3868.17 273.43 o 12 9 0 605.89 602.26 215.91 o 13 9 0 113.94 194.11 194.88 o 14 9 0 105.53 -82.89 195.27 o 15 9 0 779.96 674.57 214.53 o 0 10 0 4135.70 3917.55 194.55 o 1 10 0 1858.15 1312.97 168.12 o 2 10 0 191.99 408.17 148.24 o 3 10 0 9965.34 9750.67 480.38 o 4 10 0 504.14 562.87 159.40 o 5 10 0 320.75 443.57 157.70 o 6 10 0 2819.64 2751.82 216.86 o 7 10 0 3589.79 3887.78 251.47 o 8 10 0 18.85 -174.42 174.42 o 9 10 0 229.15 360.54 192.22 o 10 10 0 3336.99 3438.35 259.51 o 11 10 0 50.58 143.36 191.65 o 12 10 0 342.26 506.25 203.91 o 13 10 0 34.74 -21.02 194.71 o 14 10 0 1.39 355.72 201.01 o 15 10 0 297.36 25.86 249.22 o 1 11 0 2132.49 1705.87 200.91 o 2 11 0 400.46 566.61 165.59 o 3 11 0 3186.37 2870.79 208.12 o 4 11 0 380.34 469.10 165.50 o 5 11 0 4012.76 3913.62 243.27 o 6 11 0 123.57 -57.05 178.04 o 7 11 0 3517.07 3209.68 246.29 o 8 11 0 2418.92 2420.21 241.11 o 9 11 0 49.95 -177.91 177.91 o 10 11 0 173.49 -123.99 244.30 o 11 11 0 3645.08 4026.07 285.31 o 12 11 0 0.60 224.81 241.85 o 13 11 0 1007.43 652.17 230.31 o 14 11 0 57.39 235.53 212.03 o 0 12 0 4345.75 4149.59 230.20 o 1 12 0 2265.88 2433.21 222.00 o 2 12 0 1392.73 1053.05 204.10 o 3 12 0 5150.67 4554.90 256.84 o 4 12 0 76.39 111.88 169.77 o 5 12 0 10.21 160.65 179.30 o 6 12 0 367.74 572.71 202.13 o 7 12 0 3127.47 3516.85 264.45 o 8 12 0 220.51 356.97 199.38 o 9 12 0 253.94 234.20 197.60 o 10 12 0 3.27 40.46 204.18 o 11 12 0 21.67 -1.49 196.83 o 12 12 0 357.78 166.62 219.71 o 13 12 0 42.48 -228.83 228.83 o 14 12 0 142.76 609.41 230.50 o 1 13 0 297.42 253.96 174.15 o 2 13 0 6181.23 6191.03 329.41 o 3 13 0 619.27 319.27 184.46 o 4 13 0 319.16 846.35 200.84 o 5 13 0 722.37 519.49 214.58 o 6 13 0 712.86 731.31 209.16 o 7 13 0 2889.52 3116.92 266.25 o 8 13 0 63.16 -109.19 211.97 o 9 13 0 36.84 118.50 198.13 o 10 13 0 479.55 558.31 215.75 o 11 13 0 2535.42 2451.42 276.10 o 12 13 0 202.29 -17.28 237.42 o 13 13 0 30.53 -82.92 221.04 o 0 14 0 9732.55 9418.22 347.62 o 1 14 0 6304.26 6169.95 311.66 o 2 14 0 0.97 -181.76 181.76 o 3 14 0 1064.06 980.63 222.92 o 4 14 0 851.76 889.95 220.55 o 5 14 0 294.57 371.89 198.28 o 6 14 0 47.35 29.21 231.91 o 7 14 0 540.73 698.10 214.45 o 8 14 0 1037.96 1264.78 235.85 o 9 14 0 154.88 154.37 226.74 o 10 14 0 698.33 632.85 229.17 o 11 14 0 294.32 440.94 233.57 o 12 14 0 1215.25 1338.64 303.50 o 13 14 0 0.39 150.95 211.75 o 1 15 0 1.88 73.63 189.29 o 2 15 0 6686.31 6225.82 324.84 o 3 15 0 568.92 549.79 205.34 o 4 15 0 5.31 -53.30 195.83 o 5 15 0 16.66 146.26 233.75 o 6 15 0 127.76 216.77 198.98 o 7 15 0 1034.69 859.01 240.98 o 8 15 0 368.83 405.28 230.70 o 9 15 0 23.42 -124.19 211.78 o 10 15 0 677.93 576.09 245.93 o 11 15 0 324.47 113.71 226.89 o 12 15 0 110.01 -61.88 235.43 o 0 16 0 2742.34 2946.95 254.29 o 1 16 0 297.32 581.56 194.70 o 2 16 0 8.71 188.78 213.97 o 3 16 0 58.92 200.29 187.47 o 4 16 0 307.65 61.84 215.79 o 5 16 0 117.76 554.50 229.91 o 6 16 0 373.72 523.47 215.11 o 7 16 0 47.23 46.83 230.99 o 8 16 0 787.12 721.28 262.55 o 9 16 0 223.85 397.03 221.28 o 10 16 0 423.29 162.11 256.18 o 11 16 0 0.13 422.01 237.98 o 1 17 0 1419.21 1298.05 232.97 o 2 17 0 2191.62 2305.37 258.40 o 3 17 0 1571.05 1833.43 244.28 o 4 17 0 31.79 202.63 196.34 o 5 17 0 35.84 100.86 210.28 o 6 17 0 206.55 425.10 201.91 o 7 17 0 10.61 -20.80 271.53 o 8 17 0 39.55 309.13 231.99 o 9 17 0 181.61 372.77 303.33 o 10 17 0 430.55 417.50 256.72 o 0 18 0 11.21 -65.37 224.02 o 1 18 0 243.19 207.70 191.23 o 2 18 0 11.47 135.02 185.63 o 3 18 0 409.07 447.74 215.15 o 4 18 0 30.44 150.51 206.01 o 5 18 0 36.09 -249.16 249.16 o 6 18 0 17.21 -164.42 207.71 o 7 18 0 19.29 -133.64 229.14 o 8 18 0 309.19 149.07 263.54 o 9 18 0 340.83 417.81 264.91 o 1 19 0 1221.38 1436.50 228.74 o 2 19 0 440.59 467.79 320.77 o 3 19 0 407.37 470.52 216.72 o 4 19 0 89.64 175.98 201.43 o 5 19 0 571.31 1126.36 256.32 o 6 19 0 29.35 -103.32 329.60 o 7 19 0 5.03 116.82 312.49 o 0 20 0 7.06 -14.20 203.16 o 1 20 0 125.41 21.89 202.88 o 2 20 0 48.49 519.29 207.97 o 3 20 0 621.14 631.21 246.14 o 4 20 0 31.27 15.65 200.87 o 5 20 0 9.59 -126.85 251.90 o 1 21 0 220.70 144.78 197.56 o 2 21 0 48.57 161.34 219.01 o -17 0 1 16.23 222.03 172.71 o -15 0 1 2976.29 2717.96 257.72 o -13 0 1 24.39 3.71 203.41 o -11 0 1 3722.17 4071.82 221.56 o -9 0 1 2251.21 2806.44 176.89 o -7 0 1 122.26 56.58 100.80 o -5 0 1 13493.62 13441.35 494.09 o -3 0 1 90754.30 86747.28 1676.31 o 3 0 1 62261.67 56520.87 1448.03 o 5 0 1 2609.55 2894.54 129.09 o 7 0 1 27185.54 26132.34 994.74 o 9 0 1 2216.90 2243.01 174.51 o 11 0 1 75.88 -59.41 155.06 o 13 0 1 365.54 133.05 166.89 o 15 0 1 1703.82 1784.43 257.04 o 17 0 1 205.31 -110.40 186.66 o -17 1 1 391.33 499.40 211.93 o -16 1 1 146.76 440.90 190.10 o -15 1 1 5748.90 5925.07 320.66 o -14 1 1 117.58 111.38 191.10 o -13 1 1 1550.88 1851.18 206.73 o -12 1 1 566.62 713.06 177.56 o -11 1 1 14458.56 13603.34 598.72 o -10 1 1 2973.60 3331.05 223.58 o -9 1 1 929.49 935.52 150.76 o -8 1 1 5324.11 5817.09 220.20 o -7 1 1 11990.08 12121.41 541.29 o -6 1 1 313.87 265.83 107.73 o -5 1 1 7867.07 8335.46 323.55 o -4 1 1 33771.32 35734.98 1392.72 o -3 1 1 19401.59 20616.93 874.05 o -2 1 1 3439.73 4255.68 173.09 o -1 1 1 31388.92 30580.41 769.27 o 1 1 1 9579.92 9997.23 356.35 o 2 1 1 18377.46 18466.64 762.24 o 3 1 1 26852.32 31818.71 1113.37 o 4 1 1 341.36 423.68 83.10 o 5 1 1 7864.64 7756.79 410.31 o 6 1 1 851.83 822.96 123.97 o 7 1 1 10217.86 11196.97 374.44 o 8 1 1 1708.71 1978.84 152.55 o 9 1 1 333.89 276.20 144.06 o 10 1 1 134.86 246.21 162.08 o 11 1 1 11305.76 11620.28 394.01 o 12 1 1 223.50 213.65 163.56 o 13 1 1 1164.98 1181.47 205.63 o 14 1 1 31.22 49.72 212.95 o 15 1 1 3593.91 3675.01 281.85 o 16 1 1 81.79 440.29 224.60 o 17 1 1 1598.22 1974.68 281.75 o -17 2 1 12.16 226.21 216.71 o -16 2 1 1044.73 1328.94 274.55 o -15 2 1 1241.39 1294.55 232.89 o -14 2 1 4.29 -64.98 206.79 o -13 2 1 311.26 456.49 174.85 o -12 2 1 1274.81 1252.36 196.29 o -11 2 1 1785.52 1594.05 194.52 o -10 2 1 4490.56 4540.06 235.23 o -9 2 1 8.83 -134.48 134.48 o -8 2 1 2565.29 2470.37 155.52 o -7 2 1 1000.77 1065.53 124.96 o -6 2 1 4112.16 3627.97 155.30 o -5 2 1 16494.65 16258.97 616.75 o -4 2 1 5445.23 5604.66 191.92 o -3 2 1 13485.35 12439.00 504.73 o -2 2 1 994.82 915.15 67.92 o -1 2 1 65237.62 62599.86 1240.62 o 0 2 1 50856.16 51699.28 2455.12 o 1 2 1 70143.09 70904.16 1351.04 o 2 2 1 242.57 81.66 57.77 o 3 2 1 14412.09 13697.89 543.41 o 4 2 1 475.04 485.71 92.73 o 5 2 1 19228.23 19267.97 754.21 o 6 2 1 10533.00 10352.79 340.28 o 7 2 1 768.31 606.85 124.80 o 8 2 1 738.91 1016.17 138.55 o 9 2 1 365.39 285.33 138.75 o 10 2 1 4549.26 4407.66 237.30 o 11 2 1 10.26 193.43 158.03 o 12 2 1 679.39 699.07 174.28 o 13 2 1 425.79 388.21 175.57 o 14 2 1 5.44 -170.10 170.10 o 15 2 1 860.35 704.81 206.67 o 16 2 1 631.14 887.17 280.83 o 17 2 1 565.07 534.52 213.96 o -17 3 1 0.26 -173.21 231.64 o -16 3 1 852.28 900.16 222.44 o -15 3 1 4384.89 4615.52 295.48 o -14 3 1 3116.05 3082.15 258.31 o -13 3 1 126.30 227.01 178.79 o -12 3 1 665.60 619.15 190.72 o -11 3 1 9177.06 9304.67 310.66 o -10 3 1 2774.37 2713.70 221.45 o -9 3 1 4945.02 5544.36 226.85 o -8 3 1 16419.17 15749.52 683.63 o -7 3 1 4098.24 3828.68 172.58 o -6 3 1 1663.37 2067.39 144.77 o -5 3 1 10394.49 10840.91 376.53 o -4 3 1 7765.28 7775.37 265.29 o -3 3 1 3215.80 3065.23 115.11 o -2 3 1 14032.09 14800.16 557.32 o -1 3 1 8912.35 7681.91 301.91 o 0 3 1 2097.85 2098.92 57.74 o 1 3 1 1663.40 1485.49 85.68 o 2 3 1 24373.14 24381.08 726.55 o 3 3 1 9406.10 10339.51 400.55 o 4 3 1 8286.67 8556.31 315.84 o 5 3 1 1769.93 1755.92 126.65 o 6 3 1 9044.08 9744.05 411.66 o 7 3 1 1974.69 2101.34 161.16 o 8 3 1 15191.39 12278.93 585.66 o 9 3 1 4089.14 4296.13 223.68 o 10 3 1 422.47 184.77 179.52 o 11 3 1 6653.09 6871.64 284.77 o 12 3 1 606.96 662.20 179.14 o 13 3 1 2.31 -88.75 171.38 o 14 3 1 822.26 927.14 234.46 o 15 3 1 1077.69 1400.98 284.81 o 16 3 1 126.36 206.37 229.96 o 17 3 1 245.27 -90.94 209.75 o -17 4 1 71.41 103.48 209.82 o -16 4 1 1971.82 1434.07 249.77 o -15 4 1 35.95 2.54 176.26 o -14 4 1 0.86 -23.59 190.48 o -13 4 1 33.47 -180.11 180.11 o -12 4 1 4874.74 4759.96 311.72 o -11 4 1 1.80 14.38 158.22 o -10 4 1 248.44 341.43 157.83 o -9 4 1 3212.17 3104.28 201.82 o -8 4 1 1190.66 710.49 172.11 o -7 4 1 156.99 273.71 131.48 o -6 4 1 21434.85 22159.12 862.17 o -5 4 1 35.37 25.13 96.88 o -4 4 1 453.51 500.15 104.86 o -3 4 1 55.88 -87.28 87.28 o -2 4 1 41112.19 41584.96 1495.71 o -1 4 1 20134.48 23001.35 777.07 o 0 4 1 20.01 -112.70 112.70 o 1 4 1 51625.41 51421.32 1573.69 o 2 4 1 7627.16 7511.58 316.68 o 3 4 1 38.79 47.78 99.30 o 4 4 1 4917.90 4820.86 170.97 o 5 4 1 6888.35 7208.92 319.86 o 6 4 1 15958.16 14848.66 564.09 o 7 4 1 1008.53 604.82 136.44 o 8 4 1 3102.02 2988.88 179.87 o 9 4 1 139.61 -110.68 144.52 o 10 4 1 1645.90 1074.71 180.34 o 11 4 1 247.95 23.06 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