#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:39:22 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181269 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/47/2234743.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_2234743_Fobs loop_ _publ_author_name 'Gao, Libin' _publ_section_title ; [1,1'-Bis(diphenylphosphanyl)ferrocene-\k^2^P,P'](\h^5^-cyclopentadienyl)(dicyanamido-\kN)ruthenium(II) dichloromethane monosolvate ; _journal_coeditor_code NK2142 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m560 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.916 _cell_angle_gamma 90.000 _cell_length_a 10.7858 _cell_length_b 23.2456 _cell_length_c 15.1530 _exptl_crystal_F_000 1768.00 _reflns_d_resolution_high 0.8402 _cod_data_source_file nk2142Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' I P2(1)/c R = 0.06' _shelx_refln_list_code 4 _shelx_f_calc_maximum 365.02 _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+1/2, -z+1/2' '-x, -y, -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 1 0 0 83207.57 66282.05 1659.93 o 2 0 0 1548.14 1677.65 48.01 o 3 0 0 24160.30 23490.44 595.27 o 4 0 0 71.16 56.32 15.34 o 5 0 0 0.38 52.83 22.55 o 6 0 0 2901.05 3015.76 94.62 o 7 0 0 1402.31 1409.37 61.72 o 8 0 0 4116.26 4064.72 126.70 o 9 0 0 2807.37 2747.77 99.21 o 10 0 0 470.21 488.34 228.47 o 11 0 0 725.04 1050.88 84.51 o 1 1 0 12736.95 12370.25 220.52 o 2 1 0 19309.98 19548.94 349.39 o 3 1 0 1085.48 1041.95 51.84 o 4 1 0 1334.64 1310.03 31.97 o 5 1 0 4857.23 4583.64 104.09 o 6 1 0 6012.51 5527.91 110.35 o 7 1 0 5444.05 5307.99 109.26 o 8 1 0 4898.02 4304.92 96.71 o 9 1 0 1194.64 1153.37 44.84 o 10 1 0 591.82 652.61 137.30 o 11 1 0 30.04 14.20 87.62 o 12 1 0 6.08 -15.63 66.49 o 0 2 0 2552.63 1367.00 395.39 o 1 2 0 163.12 261.86 20.23 o 2 2 0 22.66 -15.34 17.20 o 3 2 0 56.52 79.33 16.77 o 4 2 0 0.73 -11.71 11.71 o 5 2 0 95.08 110.29 30.57 o 6 2 0 39.13 64.28 29.09 o 7 2 0 2473.19 2512.00 61.74 o 8 2 0 603.79 540.07 31.49 o 9 2 0 156.22 147.88 85.61 o 10 2 0 11.40 48.88 65.69 o 11 2 0 13.69 -44.17 44.17 o 12 2 0 17.99 -46.32 46.32 o 1 3 0 1825.02 1705.57 43.47 o 2 3 0 12925.04 13797.58 281.83 o 3 3 0 6272.84 6676.92 171.92 o 4 3 0 631.16 567.69 39.20 o 5 3 0 3624.28 3643.17 74.85 o 6 3 0 203.82 167.02 19.80 o 7 3 0 2883.70 2537.94 102.50 o 8 3 0 7579.51 7056.80 178.60 o 9 3 0 3254.07 3192.37 168.26 o 10 3 0 1148.92 1114.65 193.83 o 11 3 0 277.45 241.90 76.37 o 12 3 0 411.46 536.22 92.99 o 0 4 0 113395.32 94320.05 1670.59 o 1 4 0 59360.44 55548.89 986.26 o 2 4 0 37396.86 35591.40 632.94 o 3 4 0 3302.49 3369.51 65.82 o 4 4 0 1527.73 1543.50 36.59 o 5 4 0 1094.88 1131.16 32.35 o 6 4 0 669.97 562.34 29.87 o 7 4 0 158.90 68.49 19.05 o 8 4 0 675.35 693.02 34.01 o 9 4 0 824.61 1013.38 197.06 o 10 4 0 1802.76 1654.17 77.71 o 11 4 0 1856.92 2434.44 130.95 o 12 4 0 78.62 289.91 86.95 o 1 5 0 26755.81 27248.97 396.30 o 2 5 0 626.05 754.38 123.94 o 3 5 0 2391.34 2526.53 50.79 o 4 5 0 1152.73 1124.66 29.31 o 5 5 0 7046.46 6835.59 130.98 o 6 5 0 7315.87 7112.15 138.06 o 7 5 0 3128.45 2886.15 66.64 o 8 5 0 3625.23 3328.58 77.50 o 9 5 0 864.09 653.57 56.14 o 10 5 0 735.01 659.55 60.97 o 11 5 0 1.90 117.17 68.35 o 12 5 0 0.38 58.24 68.47 o 0 6 0 6269.50 6276.75 201.79 o 1 6 0 8.92 -0.90 17.03 o 2 6 0 1474.57 1688.22 46.00 o 3 6 0 2514.50 2580.61 51.80 o 4 6 0 2371.64 2334.62 50.11 o 5 6 0 247.22 64.41 28.19 o 6 6 0 1985.76 1960.19 162.91 o 7 6 0 3329.15 2976.39 68.22 o 8 6 0 1326.67 1296.03 117.14 o 9 6 0 128.37 144.43 42.83 o 10 6 0 43.83 86.29 85.90 o 11 6 0 31.54 -55.62 55.62 o 12 6 0 323.41 397.89 94.04 o 1 7 0 4800.08 4900.75 93.10 o 2 7 0 499.31 430.50 19.01 o 3 7 0 14.26 -15.11 15.11 o 4 7 0 1025.08 1193.28 36.59 o 5 7 0 3580.85 3628.05 74.34 o 6 7 0 1001.10 894.49 56.46 o 7 7 0 1710.83 1398.50 63.99 o 8 7 0 4754.31 4626.34 149.54 o 9 7 0 692.56 705.58 61.43 o 10 7 0 177.76 182.61 85.47 o 11 7 0 135.83 9.59 60.45 o 12 7 0 233.47 222.37 81.37 o 0 8 0 16686.64 16259.19 380.17 o 1 8 0 25525.30 23923.84 389.95 o 2 8 0 26740.82 27433.51 493.91 o 3 8 0 327.73 351.46 29.29 o 4 8 0 248.28 528.87 128.21 o 5 8 0 116.29 103.22 28.48 o 6 8 0 0.66 170.11 139.00 o 7 8 0 39.09 -6.57 26.79 o 8 8 0 0.50 18.02 32.72 o 9 8 0 2405.25 2451.18 97.99 o 10 8 0 1393.81 1633.33 80.47 o 11 8 0 720.77 788.17 96.60 o 12 8 0 38.65 -63.76 67.36 o 1 9 0 581.17 660.18 51.86 o 2 9 0 2610.54 2768.44 75.43 o 3 9 0 2337.16 2195.68 74.34 o 4 9 0 9106.44 8771.45 238.64 o 5 9 0 9703.73 9378.08 175.00 o 6 9 0 5143.37 5069.57 151.81 o 7 9 0 4662.04 4495.05 143.03 o 8 9 0 4773.78 4356.14 141.47 o 9 9 0 340.31 368.37 53.99 o 10 9 0 153.81 215.91 66.43 o 11 9 0 33.22 127.92 75.09 o 12 9 0 2.96 26.68 72.36 o 0 10 0 943.42 1027.67 66.11 o 1 10 0 292.09 285.58 15.68 o 2 10 0 539.61 389.67 35.79 o 3 10 0 5198.61 4351.78 125.95 o 4 10 0 2228.70 2111.17 74.22 o 5 10 0 96.15 57.60 27.61 o 6 10 0 1335.26 1236.28 61.32 o 7 10 0 682.35 567.02 49.98 o 8 10 0 165.73 164.89 45.22 o 9 10 0 69.13 105.90 47.37 o 10 10 0 275.16 186.24 39.38 o 11 10 0 97.43 471.71 99.74 o 1 11 0 805.02 878.76 31.79 o 2 11 0 1176.22 1265.30 22.60 o 3 11 0 632.41 629.21 27.72 o 4 11 0 1865.07 1924.49 71.02 o 5 11 0 2052.80 1995.57 75.67 o 6 11 0 209.11 320.36 43.13 o 7 11 0 948.70 839.79 55.80 o 8 11 0 1495.10 1536.13 79.45 o 9 11 0 1033.78 989.12 179.13 o 10 11 0 32.92 -51.90 51.90 o 11 11 0 15.49 -19.82 64.51 o 0 12 0 12311.07 12223.59 225.41 o 1 12 0 13369.71 12964.83 168.77 o 2 12 0 14094.23 14734.37 190.97 o 3 12 0 1359.09 1298.90 164.68 o 4 12 0 107.45 96.02 29.41 o 5 12 0 217.50 238.35 37.89 o 6 12 0 941.88 830.43 55.80 o 7 12 0 7.81 27.96 37.95 o 8 12 0 52.01 -29.41 29.41 o 9 12 0 1282.60 1477.41 150.56 o 10 12 0 612.00 707.85 95.43 o 11 12 0 473.54 680.88 119.84 o 1 13 0 1767.44 1788.59 52.26 o 2 13 0 1.09 -25.86 25.86 o 3 13 0 6520.76 6884.70 111.29 o 4 13 0 7994.35 7668.84 215.98 o 5 13 0 8139.70 7896.50 224.23 o 6 13 0 2766.28 2865.35 105.37 o 7 13 0 1676.49 1486.55 76.31 o 8 13 0 2316.82 2339.92 99.30 o 9 13 0 2044.83 2224.86 125.83 o 10 13 0 192.22 171.92 76.37 o 11 13 0 27.78 54.11 81.78 o 0 14 0 694.32 580.74 29.21 o 1 14 0 284.82 258.33 14.67 o 2 14 0 7230.24 7243.35 117.26 o 3 14 0 6994.23 6608.90 138.65 o 4 14 0 1742.70 1761.87 70.38 o 5 14 0 172.43 205.86 37.60 o 6 14 0 1337.01 1327.07 67.07 o 7 14 0 22.52 47.20 44.58 o 8 14 0 28.00 39.46 38.92 o 9 14 0 315.00 88.11 83.40 o 10 14 0 531.83 576.27 99.79 o 11 14 0 286.90 407.14 96.77 o 1 15 0 64.93 76.63 30.96 o 2 15 0 619.19 629.08 37.16 o 3 15 0 641.28 538.78 112.32 o 4 15 0 8690.77 9520.81 153.25 o 5 15 0 1939.71 2063.86 127.40 o 6 15 0 58.44 45.91 33.30 o 7 15 0 34.41 35.20 31.07 o 8 15 0 25.31 -63.58 63.58 o 9 15 0 264.27 395.34 93.92 o 10 15 0 465.24 291.07 92.88 o 0 16 0 534.56 458.90 58.88 o 1 16 0 2448.65 2282.39 48.72 o 2 16 0 1177.56 1213.87 43.88 o 3 16 0 144.96 95.68 33.29 o 4 16 0 249.57 253.40 29.00 o 5 16 0 785.49 779.14 41.70 o 6 16 0 36.54 -46.85 50.80 o 7 16 0 300.25 423.47 85.26 o 8 16 0 411.06 621.72 89.74 o 9 16 0 27.29 -63.53 73.00 o 10 16 0 30.55 -66.95 78.58 o 1 17 0 84.17 94.91 35.29 o 2 17 0 12.60 14.15 40.25 o 3 17 0 198.43 225.73 42.35 o 4 17 0 725.32 760.14 53.65 o 5 17 0 3813.51 4124.67 98.18 o 6 17 0 4269.47 4688.36 170.99 o 7 17 0 1700.66 1982.84 117.17 o 8 17 0 548.76 444.68 83.29 o 9 17 0 322.61 180.06 80.15 o 10 17 0 235.25 182.50 87.06 o 0 18 0 231.09 284.91 44.00 o 1 18 0 1240.15 1316.55 49.11 o 2 18 0 2422.27 2448.22 57.45 o 3 18 0 2911.94 2841.67 60.93 o 4 18 0 3013.81 2981.87 77.54 o 5 18 0 400.10 385.10 87.82 o 6 18 0 319.42 183.61 34.79 o 7 18 0 133.89 170.87 68.58 o 8 18 0 282.31 437.59 97.64 o 9 18 0 425.30 544.13 101.25 o 1 19 0 134.60 105.53 27.87 o 2 19 0 78.18 103.14 75.68 o 3 19 0 735.18 723.74 57.86 o 4 19 0 2042.10 2202.02 66.57 o 5 19 0 854.26 874.72 48.86 o 6 19 0 126.25 136.71 35.34 o 7 19 0 127.07 112.53 37.71 o 8 19 0 9.83 76.66 77.77 o 9 19 0 38.36 -55.85 55.85 o 0 20 0 1070.35 971.60 65.62 o 1 20 0 136.06 179.00 125.60 o 2 20 0 1.26 -53.17 60.27 o 3 20 0 2.56 -12.18 41.58 o 4 20 0 106.81 -11.32 106.68 o 5 20 0 778.39 775.11 48.44 o 6 20 0 16.90 51.98 132.17 o 7 20 0 790.46 1053.43 69.57 o 8 20 0 268.24 377.45 69.57 o 1 21 0 89.02 27.68 62.13 o 2 21 0 6.04 -13.97 28.00 o 3 21 0 267.81 283.84 29.67 o 4 21 0 615.89 569.20 88.78 o 5 21 0 2498.60 2782.24 83.55 o 6 21 0 3338.18 3669.90 199.73 o 7 21 0 782.13 988.60 58.77 o 8 21 0 23.71 -33.50 33.50 o 0 22 0 422.91 405.04 61.20 o 1 22 0 1023.83 939.34 48.80 o 2 22 0 319.06 317.07 58.00 o 3 22 0 1082.53 1124.53 54.59 o 4 22 0 832.63 808.75 50.32 o 5 22 0 485.79 432.03 49.02 o 6 22 0 38.91 -33.10 33.10 o 7 22 0 76.03 -12.44 211.91 o 1 23 0 80.11 77.09 36.59 o 2 23 0 533.08 574.31 52.51 o 3 23 0 156.79 214.37 155.15 o 4 23 0 374.18 393.30 60.27 o 5 23 0 336.30 185.47 55.07 o 6 23 0 101.66 144.35 63.55 o 7 23 0 92.07 244.45 190.46 o 0 24 0 119.17 162.62 57.07 o 1 24 0 8.36 110.84 36.34 o 2 24 0 656.40 629.66 77.45 o 3 24 0 403.20 321.02 43.01 o 4 24 0 34.58 46.15 48.76 o 5 24 0 0.10 -45.80 45.80 o 6 24 0 31.66 188.86 69.77 o 1 25 0 88.92 41.20 63.03 o 2 25 0 95.94 32.84 35.65 o 3 25 0 184.88 96.87 56.41 o 4 25 0 204.18 215.40 59.22 o 5 25 0 453.94 580.16 78.52 o 0 26 0 1547.33 1414.54 100.55 o 1 26 0 396.34 331.04 94.94 o 2 26 0 10.27 -33.21 33.21 o 3 26 0 231.29 342.65 66.64 o 4 26 0 169.48 213.94 59.75 o 1 27 0 599.25 544.50 54.37 o 2 27 0 312.93 552.25 53.14 o -12 1 1 179.98 353.72 85.15 o -11 1 1 5.43 -36.33 36.33 o -10 1 1 679.29 584.18 39.35 o -9 1 1 3895.06 3482.51 89.01 o -8 1 1 3871.10 3515.68 80.35 o -7 1 1 5393.17 5238.42 144.95 o -6 1 1 862.19 846.46 30.04 o -5 1 1 208.52 226.08 16.63 o -4 1 1 4454.27 3945.93 77.56 o -3 1 1 23.98 32.94 8.70 o -2 1 1 18.57 32.03 13.66 o -1 1 1 654.46 681.50 14.76 o 0 1 1 11087.11 1383.94 3286.66 o 1 1 1 26016.78 27427.44 487.13 o 2 1 1 11060.79 11738.77 211.53 o 3 1 1 2507.53 2938.84 110.38 o 4 1 1 4578.89 4372.72 85.60 o 5 1 1 597.00 686.15 26.15 o 6 1 1 928.82 1074.63 39.20 o 7 1 1 8.97 10.48 14.65 o 8 1 1 385.54 360.05 28.01 o 9 1 1 941.47 991.55 66.61 o 10 1 1 1023.40 1015.03 53.48 o 11 1 1 422.77 413.15 44.01 o 12 1 1 1012.64 1013.10 87.70 o -12 2 1 0.48 -80.32 169.57 o -11 2 1 51.94 -31.68 31.68 o -10 2 1 230.13 132.32 30.63 o -9 2 1 45.51 95.20 50.48 o -8 2 1 182.86 230.65 41.67 o -7 2 1 4676.76 4216.72 89.29 o -6 2 1 26490.66 24846.69 450.87 o -5 2 1 11366.61 10838.72 259.68 o -4 2 1 4192.68 3909.97 77.26 o -3 2 1 10543.00 10589.62 193.15 o -2 2 1 6110.50 6454.48 118.41 o -1 2 1 45559.96 41443.14 1182.78 o 0 2 1 94393.38 83073.75 1200.62 o 1 2 1 25919.57 26027.35 377.59 o 2 2 1 8590.77 9376.82 169.84 o 3 2 1 8972.52 9062.32 166.15 o 4 2 1 11793.48 11375.80 555.55 o 5 2 1 4451.38 4319.77 86.71 o 6 2 1 10937.57 10478.22 506.13 o 7 2 1 5390.85 5160.56 283.31 o 8 2 1 4369.87 4645.14 84.76 o 9 2 1 2089.02 2243.45 69.14 o 10 2 1 2592.19 2835.12 80.58 o 11 2 1 1274.10 1400.18 92.35 o 12 2 1 514.11 390.05 65.62 o -12 3 1 407.31 473.84 198.80 o -11 3 1 966.30 742.96 61.90 o -10 3 1 1780.84 1904.03 85.73 o -9 3 1 1968.84 1719.16 233.94 o -8 3 1 3220.91 3161.21 76.06 o -7 3 1 7087.30 6489.43 129.81 o -6 3 1 5931.54 5550.43 402.54 o -5 3 1 548.87 474.40 48.91 o -4 3 1 9050.39 8742.92 268.46 o -3 3 1 5695.74 5663.96 106.24 o -2 3 1 90291.98 83675.20 1483.60 o -1 3 1 3615.28 3429.80 63.67 o 0 3 1 18428.23 18888.38 274.63 o 1 3 1 28994.81 27771.99 410.92 o 2 3 1 32112.38 32142.16 572.21 o 3 3 1 8.17 56.82 62.45 o 4 3 1 467.37 633.33 21.45 o 5 3 1 722.87 705.44 34.67 o 6 3 1 1164.28 1373.76 105.37 o 7 3 1 877.52 962.47 66.75 o 8 3 1 138.67 156.46 22.54 o 9 3 1 165.90 189.46 48.33 o 10 3 1 20.54 -50.39 50.39 o 11 3 1 98.81 112.81 59.63 o 12 3 1 872.10 953.00 84.04 o -12 4 1 1.52 -60.41 198.13 o -11 4 1 30.86 -34.93 34.93 o -10 4 1 96.56 28.77 37.60 o -9 4 1 162.34 338.20 51.73 o -8 4 1 61.65 137.39 65.82 o -7 4 1 701.65 620.47 46.87 o -6 4 1 2212.45 2365.86 55.50 o -5 4 1 2448.99 2358.10 52.48 o -4 4 1 5642.06 5537.20 105.99 o -3 4 1 78.29 56.21 34.44 o -2 4 1 1836.07 1875.96 55.56 o -1 4 1 230.63 375.41 30.77 o 0 4 1 2381.48 2271.39 30.93 o 1 4 1 12838.83 12705.30 161.15 o 2 4 1 11328.21 12387.49 182.43 o 3 4 1 712.82 667.55 23.39 o 4 4 1 721.32 783.00 99.15 o 5 4 1 1575.55 1501.27 38.35 o 6 4 1 6465.35 6330.68 124.69 o 7 4 1 4791.40 4840.16 149.98 o 8 4 1 2.73 -10.12 35.75 o 9 4 1 262.73 205.09 36.71 o 10 4 1 138.40 96.77 53.82 o 11 4 1 9.74 -54.63 54.63 o 12 4 1 72.38 95.84 69.86 o -12 5 1 337.14 366.30 251.72 o -11 5 1 133.02 52.54 52.66 o -10 5 1 35.63 145.53 45.16 o -9 5 1 1531.98 1345.90 72.71 o -8 5 1 4609.56 4154.87 212.84 o -7 5 1 1470.53 1284.27 43.50 o -6 5 1 12.91 72.65 30.92 o -5 5 1 2058.83 2140.08 108.66 o -4 5 1 423.79 402.97 17.26 o -3 5 1 65.47 34.41 21.53 o -2 5 1 16054.05 16099.78 289.17 o -1 5 1 3833.79 4040.28 62.08 o 0 5 1 11810.31 13309.35 169.24 o 1 5 1 14041.91 14837.42 188.28 o 2 5 1 3209.22 3106.95 49.05 o 3 5 1 13432.41 13239.51 310.31 o 4 5 1 2362.83 2369.35 50.48 o 5 5 1 5379.62 5520.35 108.09 o 6 5 1 7524.35 7494.49 144.86 o 7 5 1 81.46 64.74 33.48 o 8 5 1 3728.21 3907.04 108.43 o 9 5 1 657.96 807.88 74.16 o 10 5 1 2.84 -41.15 41.15 o 11 5 1 415.03 419.40 79.16 o 12 5 1 290.26 123.27 62.48 o -12 6 1 65.74 102.38 126.70 o -11 6 1 120.13 116.76 55.16 o -10 6 1 18.42 -31.15 31.15 o -9 6 1 40.44 -27.78 27.78 o -8 6 1 1973.33 1600.93 76.37 o -7 6 1 3026.63 2729.97 64.67 o -6 6 1 6455.17 5899.14 116.54 o -5 6 1 7073.63 6682.65 135.62 o -4 6 1 10408.19 10020.93 185.13 o -3 6 1 8282.42 8135.87 149.94 o -2 6 1 10519.35 10327.20 187.47 o -1 6 1 460.57 487.64 12.86 o 0 6 1 17074.20 17314.92 219.77 o 1 6 1 9046.60 8905.25 114.64 o 2 6 1 13.62 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