#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013260.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_2013260_Fobs loop_ _publ_author_name 'Clark, Robert W.' 'Guzei, Ilia A.' 'Jin, Wiechang C.' 'Landis, Clark R.' _publ_section_title ; A 1,2,4-diazaphospholane complex of rhodium ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m144 _journal_page_last m145 _journal_volume 59 _journal_year 2003 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 102.261 _cell_angle_beta 103.030 _cell_angle_gamma 95.789 _cell_length_a 11.6420 _cell_length_b 11.8755 _cell_length_c 12.7087 _exptl_crystal_F_000 784.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file fg1680Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lan09 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 202.46 _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' 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 0 960.31 1086.35 28.96 o 2 0 0 18861.94 21276.35 485.94 o 3 0 0 111.99 125.78 4.98 o 4 0 0 5744.75 6259.75 145.69 o 5 0 0 1884.96 1965.02 48.87 o 6 0 0 271.70 337.99 11.76 o 7 0 0 5799.66 6132.15 145.24 o 8 0 0 1684.10 1715.72 45.25 o 9 0 0 1209.96 1318.91 37.10 o 10 0 0 94.13 91.85 7.24 o 11 0 0 1593.54 1570.93 82.80 o 12 0 0 305.85 268.76 27.60 o 13 0 0 28.81 13.12 12.67 o -13 1 0 388.91 397.26 34.84 o -12 1 0 137.11 143.43 20.36 o -11 1 0 763.14 784.56 49.32 o -10 1 0 1999.57 2039.68 67.87 o -9 1 0 72.14 62.44 6.33 o -8 1 0 4531.43 4743.56 114.47 o -7 1 0 1014.29 1037.94 28.96 o -6 1 0 11403.98 11689.23 271.02 o -5 1 0 138.62 196.37 7.69 o -4 1 0 1771.38 1617.53 39.82 o -3 1 0 869.77 883.20 22.62 o -2 1 0 947.90 1054.68 25.79 o -1 1 0 13763.14 15581.72 356.99 o 0 1 0 804.18 913.51 37.55 o 1 1 0 36844.57 39140.72 893.60 o 2 1 0 91.76 96.37 4.07 o 3 1 0 418.19 424.40 12.22 o 4 1 0 1368.80 1444.70 36.20 o 5 1 0 2412.74 2594.39 63.34 o 6 1 0 1046.28 1001.29 27.60 o 7 1 0 11.82 17.19 4.07 o 8 1 0 1091.15 1113.95 31.67 o 9 1 0 2014.91 2048.27 53.84 o 10 1 0 2345.90 2422.00 78.28 o 11 1 0 193.03 179.63 21.27 o 12 1 0 578.83 547.47 41.17 o 13 1 0 9.70 18.10 14.03 o -13 2 0 166.73 200.44 24.43 o -12 2 0 527.72 487.75 37.55 o -11 2 0 692.02 719.41 30.77 o -10 2 0 599.55 609.91 26.69 o -9 2 0 1851.24 1972.71 51.58 o -8 2 0 2791.87 2772.66 69.23 o -7 2 0 3546.65 3689.79 89.59 o -6 2 0 3313.22 3256.79 78.73 o -5 2 0 2350.45 2241.02 54.75 o -4 2 0 7.22 14.48 2.71 o -3 2 0 23.31 23.08 2.71 o -2 2 0 2565.56 2813.38 66.06 o -1 2 0 135.06 147.95 4.98 o 0 2 0 251.85 307.22 8.60 o 1 2 0 486.36 578.69 14.93 o 2 2 0 906.22 850.62 21.72 o 3 2 0 425.96 423.05 12.22 o 4 2 0 7408.02 7763.71 180.53 o 5 2 0 5.93 1.36 2.71 o 6 2 0 3600.78 3430.53 83.25 o 7 2 0 1107.46 967.81 27.60 o 8 2 0 757.01 649.73 20.81 o 9 2 0 349.98 354.73 14.03 o 10 2 0 1247.25 1262.36 45.70 o 11 2 0 1472.13 1549.21 81.89 o 12 2 0 262.53 265.14 26.69 o 13 2 0 401.87 437.53 37.10 o -13 3 0 873.15 818.95 54.75 o -12 3 0 0.17 0.00 9.95 o -11 3 0 741.88 734.79 31.67 o -10 3 0 146.25 137.55 11.76 o -9 3 0 981.46 994.95 37.55 o -8 3 0 453.21 433.91 15.38 o -7 3 0 1733.03 1649.66 42.53 o -6 3 0 5227.31 4936.76 117.19 o -5 3 0 28.33 36.65 3.62 o -4 3 0 1018.30 976.86 25.79 o -3 3 0 298.30 301.34 9.50 o -2 3 0 23876.13 27142.91 620.32 o -1 3 0 3087.14 3474.42 81.44 o 0 3 0 419.61 434.36 11.76 o 1 3 0 9360.91 10744.50 246.59 o 2 3 0 18535.62 19229.88 440.69 o 3 3 0 14034.47 15056.42 346.13 o 4 3 0 4377.36 4112.38 97.73 o 5 3 0 4888.87 4928.16 116.73 o 6 3 0 1142.47 1066.44 25.79 o 7 3 0 212.28 188.22 9.05 o 8 3 0 5.44 7.69 4.07 o 9 3 0 1073.29 1013.05 38.01 o 10 3 0 50.35 54.29 9.05 o 11 3 0 1511.88 1538.35 55.20 o 12 3 0 47.81 45.25 14.48 o 13 3 0 674.32 790.90 52.94 o -13 4 0 759.25 732.08 51.13 o -12 4 0 541.48 579.15 28.05 o -11 4 0 0.09 3.62 6.79 o -10 4 0 223.22 208.13 14.48 o -9 4 0 83.32 85.51 10.41 o -8 4 0 5874.02 5812.27 138.90 o -7 4 0 148.38 123.97 6.79 o -6 4 0 1829.35 1609.39 41.63 o -5 4 0 2347.15 2409.79 59.27 o -4 4 0 8126.06 8499.86 197.27 o -3 4 0 951.45 1014.41 26.69 o -2 4 0 1674.02 1722.96 43.89 o -1 4 0 23087.26 25939.37 593.62 o 0 4 0 26.15 19.46 2.71 o 1 4 0 977.78 1033.86 26.69 o 2 4 0 36.35 48.87 3.62 o 3 4 0 20251.17 21280.42 488.65 o 4 4 0 934.72 963.28 26.24 o 5 4 0 89.44 61.99 4.98 o 6 4 0 65.58 89.13 5.88 o 7 4 0 2246.50 2141.93 55.20 o 8 4 0 480.61 502.23 17.65 o 9 4 0 6.38 7.69 5.43 o 10 4 0 861.24 933.42 37.10 o 11 4 0 4.94 3.17 7.24 o 12 4 0 883.96 1056.04 62.89 o -13 5 0 41.67 71.94 19.00 o -12 5 0 1395.07 1450.58 54.29 o -11 5 0 91.22 119.45 11.76 o -10 5 0 643.89 686.83 29.86 o -9 5 0 301.78 333.46 18.10 o -8 5 0 667.73 581.86 19.00 o -7 5 0 6050.48 6132.60 145.24 o -6 5 0 120.02 135.74 7.24 o -5 5 0 4776.50 4918.21 116.73 o -4 5 0 5208.45 5502.79 129.86 o -3 5 0 10757.66 11757.10 271.93 o -2 5 0 427.62 490.92 14.93 o -1 5 0 1.61 2.71 2.26 o 0 5 0 107.34 101.35 4.98 o 1 5 0 137.49 140.71 6.33 o 2 5 0 1941.97 1979.50 49.32 o 3 5 0 72.92 75.11 5.43 o 4 5 0 4905.69 4962.10 118.09 o 5 5 0 0.46 0.45 2.71 o 6 5 0 10.31 14.03 4.07 o 7 5 0 299.24 273.28 11.76 o 8 5 0 542.08 499.97 22.62 o 9 5 0 1042.00 957.40 37.10 o 10 5 0 59.41 62.44 9.50 o 11 5 0 431.56 442.05 23.08 o 12 5 0 314.21 351.11 31.22 o -13 6 0 1040.25 1202.18 48.87 o -12 6 0 13.94 4.07 8.60 o -11 6 0 339.23 370.11 21.27 o -10 6 0 21.81 8.14 6.79 o -9 6 0 923.33 982.28 38.46 o -8 6 0 1225.58 1223.90 44.34 o -7 6 0 442.93 463.32 15.84 o -6 6 0 797.16 700.40 21.27 o -5 6 0 1.52 0.90 3.17 o -4 6 0 4173.29 4717.32 112.66 o -3 6 0 1829.40 1987.64 50.22 o -2 6 0 5499.95 5961.12 140.26 o -1 6 0 555.58 642.49 18.55 o 0 6 0 119.77 115.38 5.88 o 1 6 0 1021.44 1201.73 31.67 o 2 6 0 200.59 258.81 9.95 o 3 6 0 6415.99 6903.59 198.63 o 4 6 0 153.81 133.02 7.24 o 5 6 0 2467.29 2436.48 61.99 o 6 6 0 903.81 843.38 25.34 o 7 6 0 734.74 737.96 23.53 o 8 6 0 125.22 112.21 8.60 o 9 6 0 1182.05 1124.36 42.53 o 10 6 0 361.94 415.36 21.72 o 11 6 0 286.85 304.96 19.00 o -13 7 0 199.20 242.06 19.46 o -12 7 0 277.94 276.00 19.46 o -11 7 0 108.76 123.07 13.12 o -10 7 0 924.07 948.80 55.65 o -9 7 0 131.95 113.11 10.86 o -7 7 0 1786.95 1909.82 50.22 o -6 7 0 206.94 204.06 10.41 o -5 7 0 1235.86 1244.26 34.39 o -4 7 0 108.04 86.42 6.33 o -3 7 0 9224.54 9950.89 232.11 o -2 7 0 984.71 1048.34 28.96 o -1 7 0 1240.84 1210.32 32.58 o 0 7 0 225.31 234.83 9.05 o 1 7 0 4011.27 4000.63 96.37 o 2 7 0 29.21 47.96 4.98 o 3 7 0 245.42 217.18 9.95 o 4 7 0 1612.68 1762.32 47.06 o 5 7 0 3045.46 3070.37 76.92 o 6 7 0 162.88 198.63 10.41 o 7 7 0 1251.21 1158.29 42.53 o 8 7 0 618.78 572.36 26.24 o 9 7 0 347.46 316.72 18.55 o 10 7 0 239.10 253.38 17.19 o -12 8 0 693.81 713.98 34.39 o -11 8 0 500.64 526.66 27.60 o -10 8 0 1707.00 1691.74 61.08 o -9 8 0 846.75 895.87 37.10 o -8 8 0 0.10 0.00 5.88 o -7 8 0 1.73 0.00 4.07 o -6 8 0 153.63 135.74 8.60 o -5 8 0 864.53 840.21 25.79 o -4 8 0 364.60 355.63 13.57 o -3 8 0 1966.79 1961.40 50.68 o -2 8 0 736.11 714.88 21.72 o -1 8 0 4305.98 4257.17 102.71 o 0 8 0 676.80 713.53 21.27 o 1 8 0 1716.41 1730.65 45.25 o 2 8 0 1628.05 1646.94 43.89 o 3 8 0 1.71 0.00 3.17 o 4 8 0 1228.29 1331.58 38.91 o 5 8 0 239.35 257.90 15.84 o 6 8 0 3321.24 3178.06 143.43 o 7 8 0 0.77 8.60 9.50 o 8 8 0 652.99 584.12 40.27 o 9 8 0 3.85 14.93 12.67 o 10 8 0 160.69 170.12 22.62 o -12 9 0 0.14 2.71 9.50 o -11 9 0 1521.71 1746.03 64.70 o -10 9 0 2.11 14.93 9.50 o -9 9 0 682.80 789.99 34.39 o -8 9 0 69.94 79.18 10.86 o -7 9 0 237.02 278.26 16.74 o -6 9 0 228.87 262.43 12.67 o -5 9 0 1369.04 1413.02 48.87 o -4 9 0 5363.23 5490.12 162.88 o -3 9 0 213.10 239.35 12.22 o -2 9 0 2373.86 2337.39 75.11 o -1 9 0 248.14 252.92 14.93 o 0 9 0 3235.01 3109.74 96.37 o 1 9 0 997.42 996.76 37.10 o 2 9 0 414.99 393.64 19.46 o 3 9 0 183.33 195.91 13.57 o 4 9 0 191.53 181.44 13.57 o 5 9 0 434.90 436.17 22.62 o 6 9 0 12.55 22.17 12.22 o 7 9 0 1507.45 1419.36 76.47 o 8 9 0 202.05 185.51 22.17 o 9 9 0 216.15 217.63 25.79 o -11 10 0 118.94 164.24 26.69 o -10 10 0 1308.25 1343.35 75.11 o -9 10 0 26.64 25.34 14.93 o -8 10 0 12.61 24.89 12.67 o -7 10 0 62.85 39.36 14.03 o -6 10 0 58.82 76.47 9.95 o -5 10 0 2323.35 2423.81 78.73 o -4 10 0 109.86 99.09 8.60 o -3 10 0 1266.64 1327.51 47.96 o -2 10 0 222.71 246.14 15.38 o -1 10 0 749.71 791.35 32.12 o 0 10 0 256.84 235.73 14.93 o 1 10 0 1076.16 1049.70 39.82 o 2 10 0 592.82 548.83 25.34 o 3 10 0 332.43 314.01 18.55 o 4 10 0 289.25 310.84 18.55 o 5 10 0 925.18 964.19 57.91 o 6 10 0 871.02 850.62 54.29 o 7 10 0 110.53 132.57 19.46 o 8 10 0 429.67 419.88 35.74 o -10 11 0 408.17 523.49 41.63 o -9 11 0 576.42 601.32 44.34 o -8 11 0 131.11 167.41 22.62 o -7 11 0 713.94 680.95 46.15 o -6 11 0 75.81 85.06 19.00 o -5 11 0 45.60 71.49 9.50 o -4 11 0 337.06 405.40 22.17 o -3 11 0 109.46 114.92 11.31 o -2 11 0 6.19 5.88 7.24 o -1 11 0 661.81 705.83 30.77 o 0 11 0 2176.24 2085.38 70.13 o 1 11 0 548.53 525.76 25.34 o 2 11 0 1023.71 1007.62 39.82 o 3 11 0 63.58 74.20 11.76 o 4 11 0 1910.48 2007.10 69.68 o 5 11 0 0.12 4.98 10.41 o 6 11 0 542.65 514.44 40.72 o 7 11 0 312.66 320.79 32.12 o -9 12 0 583.60 602.22 45.25 o -8 12 0 109.93 108.14 22.17 o -7 12 0 839.12 833.43 54.29 o -6 12 0 621.36 660.59 47.51 o -5 12 0 0.41 5.43 7.69 o -4 12 0 553.21 594.98 28.96 o -3 12 0 114.82 122.16 13.12 o -2 12 0 911.60 934.32 38.46 o -1 12 0 155.51 143.43 13.57 o 0 12 0 1165.18 1156.48 45.25 o 1 12 0 633.88 601.77 28.50 o 2 12 0 677.32 637.06 29.86 o 3 12 0 290.49 261.07 18.10 o 4 12 0 301.07 240.25 27.60 o 5 12 0 180.85 195.46 24.89 o -7 13 0 41.86 29.86 18.55 o -6 13 0 1055.47 1054.23 66.06 o -5 13 0 251.64 211.75 26.24 o -4 13 0 285.74 294.10 19.91 o -3 13 0 252.76 267.40 18.55 o -2 13 0 79.68 71.94 13.12 o -1 13 0 1257.65 1271.40 49.77 o 0 13 0 148.85 176.91 15.38 o 1 13 0 833.78 818.95 36.20 o 2 13 0 4.94 9.05 9.05 o 3 13 0 519.90 571.00 43.89 o -5 14 0 449.13 507.20 42.53 o -4 14 0 11.21 38.46 11.76 o -3 14 0 392.21 431.64 25.34 o -2 14 0 351.64 407.66 24.89 o -1 14 0 24.78 41.17 11.76 o 0 14 0 545.95 628.92 31.67 o -1 -14 1 0.16 8.14 9.05 o 0 -14 1 247.20 248.85 19.00 o 1 -14 1 26.01 20.36 9.95 o 2 -14 1 47.00 52.94 12.22 o 3 -14 1 287.28 315.82 21.27 o 4 -14 1 15.23 40.27 16.74 o 5 -14 1 309.05 340.70 33.93 o -4 -13 1 67.74 114.92 23.53 o -3 -13 1 1303.25 1319.37 75.56 o -2 -13 1 123.52 128.05 14.48 o -1 -13 1 1281.24 1274.57 49.32 o 0 -13 1 704.25 687.74 31.67 o 1 -13 1 789.04 785.47 34.84 o 2 -13 1 30.01 18.55 8.60 o 3 -13 1 92.69 120.35 14.48 o 4 -13 1 452.94 496.80 26.24 o 5 -13 1 622.69 648.82 47.51 o 6 -13 1 1904.85 1933.80 71.49 o 7 -13 1 1717.71 1714.36 92.75 o -6 -12 1 128.32 150.22 25.79 o -5 -12 1 432.86 487.75 39.82 o -4 -12 1 156.78 170.12 23.08 o -3 -12 1 3.14 13.12 11.31 o -2 -12 1 2247.50 2277.22 76.92 o -1 -12 1 1789.27 1753.27 61.53 o 0 -12 1 973.02 945.64 38.46 o 1 -12 1 690.23 674.16 30.31 o 2 -12 1 684.28 753.79 33.03 o 3 -12 1 146.21 149.31 13.57 o 4 -12 1 129.94 132.57 13.57 o 5 -12 1 84.74 79.63 18.10 o 6 -12 1 2011.60 2098.04 104.97 o 7 -12 1 227.12 205.87 23.98 o 8 -12 1 537.69 509.01 40.72 o -7 -11 1 1065.11 1127.07 68.32 o -6 -11 1 29.66 4.98 12.67 o -5 -11 1 104.81 104.07 19.91 o -4 -11 1 210.42 217.63 24.43 o -3 -11 1 153.97 146.14 13.12 o -2 -11 1 434.07 463.32 23.08 o -1 -11 1 0.32 12.22 6.33 o 0 -11 1 1824.76 1802.59 61.53 o 1 -11 1 134.98 135.74 12.22 o 2 -11 1 277.57 280.52 16.74 o 3 -11 1 0.59 4.98 6.33 o 4 -11 1 590.18 642.49 28.50 o 5 -11 1 55.47 66.96 10.86 o 6 -11 1 24.32 43.44 14.48 o 7 -11 1 985.41 1006.26 60.18 o 8 -11 1 42.38 56.10 16.29 o 9 -11 1 777.03 683.21 47.96 o 10 -11 1 70.58 63.80 19.91 o -8 -10 1 553.65 606.29 45.25 o -7 -10 1 1.25 5.43 12.22 o -6 -10 1 757.30 808.09 52.03 o -5 -10 1 1440.51 1419.81 76.01 o -4 -10 1 710.62 737.05 31.22 o -3 -10 1 9.77 10.86 7.24 o -2 -10 1 472.86 499.97 23.08 o -1 -10 1 839.05 737.05 29.86 o 0 -10 1 0.01 0.00 5.43 o 1 -10 1 895.12 801.75 32.12 o 2 -10 1 894.10 845.19 33.48 o 3 -10 1 1344.40 1363.25 47.96 o 4 -10 1 7.11 14.93 6.33 o 5 -10 1 659.82 672.80 28.05 o 6 -10 1 520.43 524.85 36.65 o 7 -10 1 1.95 13.12 11.76 o 8 -10 1 625.09 752.44 33.48 o 9 -10 1 64.46 73.75 12.22 o 10 -10 1 1715.57 1916.16 71.04 o 11 -10 1 14.35 19.91 10.86 o -9 -9 1 479.42 493.63 38.91 o -8 -9 1 38.77 48.41 11.31 o -7 -9 1 588.06 496.35 36.65 o -6 -9 1 109.34 117.64 19.91 o -5 -9 1 732.33 725.74 45.25 o -4 -9 1 63.72 61.99 10.41 o -3 -9 1 1203.75 1201.73 43.44 o -2 -9 1 322.42 320.34 12.67 o -1 -9 1 1346.61 1254.21 34.84 o 0 -9 1 4351.10 4174.37 101.80 o 1 -9 1 42.09 61.99 5.88 o 2 -9 1 2308.19 2287.17 58.82 o 3 -9 1 45.01 62.89 6.79 o 4 -9 1 3850.42 4097.45 100.45 o 5 -9 1 118.96 144.79 11.76 o 6 -9 1 2716.37 2837.36 90.49 o 7 -9 1 263.78 283.69 17.19 o 8 -9 1 814.67 909.89 37.55 o 9 -9 1 873.23 878.67 37.55 o 10 -9 1 888.44 942.47 40.27 o 11 -9 1 939.72 1025.72 43.89 o 12 -9 1 2.50 3.17 10.86 o -10 -8 1 216.41 196.37 23.53 o -9 -8 1 580.10 605.39 42.53 o -8 -8 1 327.77 344.77 19.46 o -7 -8 1 711.18 709.45 30.31 o -6 -8 1 1979.96 2023.39 66.96 o -5 -8 1 1267.74 1391.31 38.91 o -4 -8 1 1406.04 1582.70 42.98 o -3 -8 1 279.02 300.43 12.22 o -2 -8 1 3791.05 3691.15 90.49 o -1 -8 1 576.76 556.07 17.65 o 0 -8 1 1252.11 1146.07 31.67 o 1 -8 1 2593.08 2461.82 61.99 o 2 -8 1 3984.01 4038.63 98.18 o 3 -8 1 61.12 75.11 6.33 o 4 -8 1 1766.61 1729.74 45.70 o 5 -8 1 691.84 733.43 23.08 o 6 -8 1 13.47 12.67 4.52 o 7 -8 1 369.58 400.88 20.81 o 8 -8 1 622.29 637.51 28.50 o 9 -8 1 1601.10 1632.47 58.82 o 10 -8 1 1052.01 1163.72 46.15 o 11 -8 1 231.44 211.75 17.19 o 12 -8 1 301.87 325.77 21.72 o -11 -7 1 2.77 18.10 9.50 o -10 -7 1 81.10 180.08 19.91 o -9 -7 1 56.58 48.87 9.05 o -8 -7 1 1600.56 1535.64 54.29 o -7 -7 1 1406.72 1358.73 48.41 o -6 -7 1 474.84 485.94 22.17 o -5 -7 1 433.29 438.43 15.84 o -4 -7 1 2169.58 2324.27 59.72 o -3 -7 1 2319.57 2388.97 60.63 o -2 -7 1 1822.75 1821.14 47.06 o -1 -7 1 1656.39 1623.87 42.08 o 0 -7 1 85.12 101.80 5.88 o 1 -7 1 2848.87 3038.25 74.20 o 2 -7 1 5.16 5.43 3.17 o 3 -7 1 6273.59 6335.76 149.76 o 4 -7 1 784.81 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