#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:27:31 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181239 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/17/2231716.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_2231716_Fobs loop_ _publ_author_name 'Lei, Xiangyang' 'Obregon, Karla A.' _publ_section_title ; trans-Chlorido(phenanthren-9-yl)bis(triphenylphosphane)nickel(II) ; _journal_coeditor_code VM2114 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1272 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.0905 _cell_length_b 15.2042 _cell_length_c 23.6786 _exptl_crystal_F_000 1656.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file vm2114Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' lamar1 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 256.38 _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, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -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 2 0 0 20262.57 21620.70 295.37 o 6 0 0 3020.72 3089.89 59.85 o 8 0 0 50.57 66.53 14.43 o 10 0 0 151.38 110.17 30.34 o 12 0 0 2105.69 1985.76 85.94 o 1 1 0 32336.49 32402.32 698.95 o 2 1 0 401.21 483.86 10.56 o 3 1 0 9980.15 10468.87 98.66 o 4 1 0 828.26 886.97 18.16 o 5 1 0 34.84 26.24 6.12 o 6 1 0 1381.56 1463.52 28.89 o 7 1 0 6.03 7.44 7.18 o 8 1 0 43.81 60.34 12.36 o 9 1 0 3241.97 3132.50 66.39 o 10 1 0 148.15 155.63 23.08 o 11 1 0 6095.41 5952.92 105.57 o 12 1 0 308.12 301.21 31.43 o 13 1 0 131.85 121.17 28.33 o 0 2 0 10854.47 10481.25 565.24 o 2 2 0 59154.55 62149.31 533.11 o 4 2 0 448.38 454.89 12.95 o 5 2 0 8860.42 9291.56 94.61 o 6 2 0 1643.74 1713.67 30.52 o 7 2 0 796.63 817.09 22.40 o 8 2 0 4319.68 4217.17 65.39 o 9 2 0 5759.69 5794.68 92.07 o 10 2 0 1062.14 1075.17 44.29 o 11 2 0 65.32 100.36 23.15 o 12 2 0 653.23 787.40 42.54 o 13 2 0 249.66 271.26 37.53 o 1 3 0 9029.02 9628.31 86.28 o 2 3 0 315.44 323.57 9.03 o 3 3 0 5030.46 5270.77 57.76 o 4 3 0 10504.19 10985.83 109.67 o 5 3 0 1593.60 1546.76 26.82 o 6 3 0 531.95 510.65 16.83 o 7 3 0 106.46 89.97 12.66 o 8 3 0 122.26 116.54 14.94 o 9 3 0 883.77 869.31 31.14 o 10 3 0 136.02 139.07 22.80 o 11 3 0 1929.75 2028.47 58.49 o 12 3 0 264.77 233.64 34.45 o 13 3 0 423.38 410.41 46.02 o 1 4 0 7652.99 7924.26 80.61 o 3 4 0 16403.78 17107.65 159.88 o 4 4 0 10735.81 11032.36 105.52 o 5 4 0 248.02 223.51 11.18 o 6 4 0 7960.01 8085.84 88.24 o 7 4 0 2101.89 1998.89 40.23 o 8 4 0 3119.69 3058.83 54.22 o 9 4 0 25.42 16.45 14.01 o 10 4 0 3162.94 3159.40 67.66 o 11 4 0 1021.20 1010.55 49.91 o 12 4 0 0.76 -8.63 22.08 o 1 5 0 3004.96 3235.50 37.78 o 2 5 0 3348.26 3347.67 38.31 o 3 5 0 1097.21 1156.05 20.83 o 4 5 0 11548.06 11715.52 117.96 o 5 5 0 4774.56 4914.59 58.17 o 6 5 0 5884.80 5793.41 68.76 o 7 5 0 0.76 13.46 10.81 o 8 5 0 784.49 745.03 29.10 o 9 5 0 285.85 300.70 24.81 o 10 5 0 16.51 1.67 16.02 o 11 5 0 786.09 826.01 46.53 o 12 5 0 65.50 56.26 26.92 o 2 6 0 2.46 5.99 4.35 o 5 6 0 2112.30 2033.93 32.47 o 6 6 0 586.08 545.25 21.97 o 7 6 0 6957.32 6644.29 98.41 o 8 6 0 902.70 930.27 40.45 o 9 6 0 103.80 111.56 19.39 o 10 6 0 13.34 9.90 17.73 o 11 6 0 4.25 -3.69 22.02 o 12 6 0 76.34 71.50 28.08 o 1 7 0 107.72 92.77 6.09 o 2 7 0 390.16 381.62 10.75 o 3 7 0 198.26 182.18 9.66 o 4 7 0 7504.57 7427.07 82.69 o 5 7 0 1268.03 1292.09 26.98 o 6 7 0 3473.25 3474.28 61.73 o 7 7 0 242.58 238.46 20.09 o 8 7 0 2411.77 2292.51 53.41 o 9 7 0 4063.90 4039.67 85.04 o 10 7 0 117.18 74.53 20.55 o 11 7 0 398.33 441.73 32.03 o 12 7 0 51.08 49.76 27.35 o 2 8 0 2592.03 2885.57 37.24 o 3 8 0 2197.07 2280.31 36.21 o 4 8 0 3724.42 3662.62 53.43 o 5 8 0 2836.05 2728.98 46.12 o 6 8 0 350.95 382.36 21.74 o 7 8 0 6805.80 6532.66 99.01 o 8 8 0 179.32 154.41 20.04 o 9 8 0 41.01 32.01 17.72 o 10 8 0 964.84 922.95 39.83 o 11 8 0 154.47 183.54 26.74 o 1 9 0 954.09 969.17 18.20 o 2 9 0 71.40 87.22 8.00 o 3 9 0 8.11 0.81 6.96 o 4 9 0 2695.72 2534.93 43.05 o 5 9 0 623.82 632.24 24.82 o 6 9 0 130.18 108.43 15.88 o 7 9 0 0.70 2.68 13.80 o 8 9 0 806.52 746.29 33.48 o 9 9 0 49.35 10.17 18.23 o 10 9 0 1774.36 1874.29 60.55 o 11 9 0 200.17 168.99 29.75 o 0 10 0 2660.60 2638.36 62.03 o 1 10 0 3416.57 3377.91 55.87 o 2 10 0 23.06 24.49 10.39 o 3 10 0 2911.16 2914.57 49.28 o 4 10 0 2003.91 1878.66 41.21 o 5 10 0 1959.92 2011.53 50.28 o 6 10 0 772.30 724.40 39.60 o 7 10 0 363.70 394.23 32.40 o 8 10 0 98.17 111.95 21.82 o 9 10 0 183.85 201.37 27.11 o 10 10 0 1103.52 1248.21 51.23 o 1 11 0 2.19 4.21 10.97 o 2 11 0 491.77 485.48 22.77 o 3 11 0 1788.55 1790.77 49.43 o 4 11 0 522.64 512.12 26.67 o 5 11 0 239.20 222.56 25.13 o 6 11 0 407.15 376.67 31.33 o 7 11 0 691.51 734.27 42.18 o 8 11 0 534.04 517.59 39.59 o 9 11 0 7.42 24.66 23.44 o 10 11 0 439.93 448.27 42.01 o 0 12 0 9691.34 9536.12 215.18 o 1 12 0 3234.66 2940.00 74.15 o 2 12 0 1291.60 1319.00 36.77 o 3 12 0 1163.94 1226.23 46.07 o 4 12 0 108.04 87.17 19.49 o 5 12 0 766.79 765.06 39.31 o 6 12 0 227.65 261.87 29.01 o 7 12 0 263.33 277.22 31.69 o 8 12 0 39.51 36.37 22.72 o 9 12 0 89.48 56.20 26.70 o 1 13 0 2327.27 2326.99 67.62 o 2 13 0 1982.01 2031.45 57.75 o 3 13 0 969.68 969.82 43.56 o 4 13 0 1292.53 1386.61 50.32 o 5 13 0 5.04 -3.86 17.39 o 6 13 0 268.16 298.11 31.77 o 7 13 0 24.50 18.29 21.72 o 8 13 0 60.41 62.95 26.08 o 9 13 0 6.42 19.56 25.16 o 0 14 0 2354.06 2287.42 90.00 o 1 14 0 1615.70 1743.84 55.84 o 2 14 0 78.21 43.03 20.99 o 3 14 0 602.18 651.96 47.59 o 4 14 0 1310.91 1237.65 71.82 o 5 14 0 291.34 286.42 31.16 o 6 14 0 194.13 143.01 27.94 o 7 14 0 65.08 42.19 24.16 o 8 14 0 115.73 68.05 27.13 o 1 15 0 330.88 353.89 31.88 o 2 15 0 602.49 663.24 41.79 o 3 15 0 292.87 262.20 37.26 o 4 15 0 529.72 466.22 44.79 o 5 15 0 261.57 251.20 39.92 o 6 15 0 427.58 482.78 46.62 o 7 15 0 131.85 169.58 31.61 o 0 16 0 4989.08 5223.85 194.93 o 1 16 0 1386.43 1408.23 58.85 o 2 16 0 270.56 337.60 35.03 o 3 16 0 3.69 19.40 27.70 o 5 16 0 189.87 234.82 41.15 o 6 16 0 21.65 -13.54 27.91 o 1 17 0 247.42 254.74 34.87 o 2 17 0 163.09 157.90 36.98 o 3 17 0 806.41 867.13 64.56 o 4 17 0 321.86 321.37 46.31 o 0 18 0 1239.83 1208.23 95.54 o 1 18 0 342.25 345.75 39.98 o 1 0 1 15821.78 16550.93 447.28 o 2 0 1 20229.93 20933.09 209.76 o 3 0 1 1111.41 1156.88 26.95 o 5 0 1 852.82 878.28 28.04 o 6 0 1 2058.40 2305.22 39.54 o 7 0 1 546.00 608.56 19.12 o 8 0 1 950.16 938.80 25.31 o 9 0 1 3.50 -8.33 13.75 o 10 0 1 2596.81 2520.10 62.21 o 11 0 1 200.76 184.40 26.04 o 12 0 1 832.69 900.83 48.37 o 13 0 1 506.07 532.05 45.59 o -13 1 1 2124.71 2375.43 74.42 o -12 1 1 239.99 192.62 28.35 o -11 1 1 150.09 119.69 24.58 o -10 1 1 460.69 457.29 30.91 o -9 1 1 881.69 889.46 36.78 o -8 1 1 239.53 241.62 16.83 o -7 1 1 233.52 222.56 14.42 o -6 1 1 1947.70 2040.08 33.91 o -4 1 1 6351.57 6571.11 68.38 o -1 1 1 39630.07 39138.05 1734.20 o 1 1 1 38977.58 38347.91 1043.30 o 4 1 1 6474.12 6632.63 68.52 o 6 1 1 2069.80 2212.90 34.93 o 8 1 1 225.68 244.94 17.17 o 9 1 1 945.35 866.99 41.80 o 10 1 1 453.47 432.68 30.42 o 11 1 1 154.45 148.95 24.62 o 12 1 1 198.65 173.09 27.53 o 13 1 1 2159.39 2407.53 74.56 o -13 2 1 281.59 314.02 38.70 o -12 2 1 2405.82 2395.96 70.97 o -11 2 1 32.77 44.41 20.37 o -10 2 1 1202.81 1128.50 43.28 o -9 2 1 784.80 824.54 33.55 o -8 2 1 971.61 951.81 32.77 o -7 2 1 180.24 160.97 12.33 o -6 2 1 1925.63 1845.22 31.28 o -5 2 1 4066.24 4323.48 53.02 o -4 2 1 5761.26 6061.25 64.93 o -3 2 1 643.67 658.65 14.89 o -2 2 1 2954.93 2961.77 34.40 o -1 2 1 5490.01 5562.54 59.66 o 0 2 1 259.61 216.87 9.90 o 1 2 1 5844.12 5998.82 57.10 o 2 2 1 2832.39 2855.75 35.94 o 3 2 1 671.83 647.02 15.78 o 4 2 1 6088.98 6313.13 65.37 o 5 2 1 4306.58 4562.24 53.40 o 6 2 1 1808.33 1726.59 30.47 o 7 2 1 163.17 156.84 11.80 o 8 2 1 1011.18 1000.66 29.91 o 9 2 1 711.06 746.13 27.20 o 10 2 1 1339.17 1299.92 45.07 o 11 2 1 21.69 22.09 19.70 o 12 2 1 2443.95 2434.31 71.33 o -12 3 1 198.16 201.43 32.76 o -11 3 1 721.95 688.26 42.82 o -10 3 1 1452.46 1540.34 57.09 o -9 3 1 5375.22 5156.44 78.06 o -8 3 1 841.03 845.66 29.82 o -7 3 1 3454.52 3498.15 50.60 o -6 3 1 1095.35 1150.83 30.29 o -5 3 1 9207.17 9952.00 103.80 o -4 3 1 11409.55 12083.66 117.03 o -2 3 1 18228.33 19464.45 181.08 o 2 3 1 18907.21 19680.58 171.88 o 3 3 1 2758.05 2833.33 35.60 o 4 3 1 11672.71 12277.53 114.82 o 5 3 1 9543.34 10192.44 100.79 o 6 3 1 1202.81 1254.95 25.13 o 7 3 1 3492.37 3473.37 55.23 o 8 3 1 713.40 730.75 26.80 o 9 3 1 5196.94 5031.00 77.15 o 10 3 1 1353.00 1434.67 47.56 o 11 3 1 699.64 740.47 39.11 o 12 3 1 194.88 207.81 32.63 o -12 4 1 966.36 984.00 53.01 o -11 4 1 44.78 55.46 24.63 o -10 4 1 1447.78 1435.26 45.65 o -9 4 1 1983.63 1996.04 47.55 o -8 4 1 269.64 272.98 20.64 o -7 4 1 297.98 281.78 17.43 o -6 4 1 144.42 155.48 12.58 o -5 4 1 3156.40 2899.86 40.29 o -4 4 1 6450.39 6728.41 72.65 o -3 4 1 156.65 143.51 8.41 o -2 4 1 6117.34 6189.72 67.41 o -1 4 1 484.56 504.04 14.73 o 0 4 1 2924.08 2709.59 40.84 o 1 4 1 557.91 583.28 9.67 o 2 4 1 5959.74 5939.92 63.03 o 3 4 1 90.05 82.34 6.41 o 4 4 1 5936.90 6213.70 67.36 o 5 4 1 3124.69 2937.79 40.07 o 6 4 1 217.17 254.63 18.12 o 7 4 1 334.82 351.17 18.85 o 8 4 1 244.44 252.59 19.27 o 9 4 1 2049.61 2041.36 45.86 o 10 4 1 1668.52 1578.05 52.43 o 11 4 1 40.93 15.64 22.38 o 12 4 1 1027.63 1156.61 67.25 o -12 5 1 225.56 218.28 34.13 o -11 5 1 639.92 641.08 42.40 o -10 5 1 928.49 1003.34 38.95 o -9 5 1 5953.10 5831.82 96.42 o -8 5 1 4110.61 4101.78 69.57 o -7 5 1 4366.80 4352.52 64.99 o -6 5 1 2566.28 2263.94 36.92 o -5 5 1 3717.44 3880.84 49.70 o -3 5 1 6815.57 7094.31 76.29 o 3 5 1 7069.17 7380.82 74.42 o 5 5 1 3843.31 4027.67 50.19 o 6 5 1 2702.48 2407.20 48.78 o 7 5 1 4550.91 4581.70 66.25 o 8 5 1 4139.28 4237.80 66.45 o 9 5 1 6095.57 5977.36 96.47 o 10 5 1 813.15 857.68 39.04 o 11 5 1 631.67 660.73 49.75 o 12 5 1 266.25 305.09 36.42 o -12 6 1 151.41 136.48 30.83 o -11 6 1 230.48 251.52 31.34 o -10 6 1 1465.62 1466.78 47.33 o -9 6 1 1413.66 1548.69 45.83 o -8 6 1 77.97 69.41 16.65 o -7 6 1 37.52 15.20 12.74 o -6 6 1 176.33 153.58 12.15 o -5 6 1 7370.77 7161.06 81.87 o -4 6 1 1999.48 1936.17 32.36 o -3 6 1 4101.40 4281.05 53.75 o -2 6 1 7485.83 8003.38 79.17 o -1 6 1 894.44 915.32 17.96 o 0 6 1 4772.85 5037.49 51.50 o 1 6 1 982.66 1052.75 17.88 o 2 6 1 7237.35 7783.06 78.18 o 3 6 1 3644.67 3691.97 45.62 o 4 6 1 2315.21 2359.94 42.45 o 5 6 1 7187.33 6985.79 76.89 o 6 6 1 184.38 169.74 15.14 o 7 6 1 25.07 5.50 11.96 o 8 6 1 79.09 72.55 16.86 o 9 6 1 1441.80 1550.33 45.96 o 10 6 1 1550.63 1603.85 48.31 o 11 6 1 354.21 373.66 35.89 o 12 6 1 149.92 152.16 31.36 o -12 7 1 220.97 214.95 34.80 o -11 7 1 640.53 609.21 35.97 o -10 7 1 291.02 280.76 26.45 o -9 7 1 261.64 265.17 24.63 o -8 7 1 3553.66 3475.77 68.43 o -7 7 1 377.77 382.75 27.04 o -6 7 1 6801.74 6556.35 94.55 o -5 7 1 2556.09 2657.42 44.69 o -4 7 1 4779.50 4945.94 60.26 o -3 7 1 6974.90 7032.81 80.27 o 0 7 1 11964.08 13644.87 124.38 o 3 7 1 6816.31 6917.81 73.55 o 4 7 1 4865.05 5035.39 63.46 o 5 7 1 2654.29 2737.73 42.09 o 6 7 1 6757.29 6349.50 92.74 o 7 7 1 430.39 400.86 23.12 o 8 7 1 3501.74 3571.52 68.19 o 9 7 1 303.80 299.50 25.14 o 10 7 1 251.65 235.29 25.36 o 11 7 1 645.57 571.94 38.64 o 12 7 1 248.02 257.83 34.78 o -11 8 1 152.17 143.72 25.64 o -10 8 1 366.10 411.89 30.72 o -9 8 1 564.68 578.46 31.58 o -8 8 1 1394.01 1434.06 44.01 o -7 8 1 331.16 387.64 24.09 o -6 8 1 1226.26 1317.55 36.21 o -5 8 1 6548.37 6422.68 82.83 o -4 8 1 2603.35 2626.16 43.32 o -3 8 1 4633.53 4632.50 59.59 o -2 8 1 1497.33 1628.11 28.15 o -1 8 1 635.40 735.22 18.16 o 0 8 1 4903.16 5088.59 54.95 o 1 8 1 724.56 776.31 17.66 o 2 8 1 1417.51 1541.60 33.09 o 3 8 1 4677.47 4583.09 54.18 o 4 8 1 2636.69 2620.51 42.65 o 5 8 1 6486.80 6329.89 90.06 o 6 8 1 1248.20 1269.01 35.59 o 7 8 1 306.90 314.21 22.57 o 8 8 1 1482.46 1549.01 44.08 o 9 8 1 487.54 491.55 29.82 o 10 8 1 332.14 328.80 28.22 o 11 8 1 78.58 85.31 23.36 o -11 9 1 585.00 633.60 41.37 o -10 9 1 109.87 99.68 22.87 o -9 9 1 1110.60 1056.19 40.85 o -8 9 1 286.60 308.21 24.74 o -7 9 1 866.12 862.00 33.38 o -6 9 1 2821.03 2755.27 55.89 o -5 9 1 248.14 233.15 15.56 o -4 9 1 691.76 732.26 22.65 o -3 9 1 1141.04 1101.43 24.66 o -1 9 1 4.37 8.64 5.51 o 1 9 1 1.09 2.20 5.87 o 3 9 1 1002.87 951.63 25.23 o 4 9 1 694.86 751.21 22.12 o 5 9 1 221.15 203.81 16.59 o 6 9 1 3107.37 3023.77 58.98 o 7 9 1 884.27 892.77 33.34 o 8 9 1 297.30 390.36 29.14 o 9 9 1 1163.79 1262.70 51.18 o 10 9 1 102.48 121.98 25.33 o 11 9 1 601.85 671.34 42.23 o -10 10 1 582.00 693.76 49.20 o -9 10 1 1280.01 1319.56 50.33 o -8 10 1 341.65 385.07 30.35 o -7 10 1 833.77 848.06 37.60 o -6 10 1 44.43 32.61 16.03 o -5 10 1 3792.02 3711.49 72.46 o -4 10 1 2602.33 2566.26 51.58 o -3 10 1 1962.93 1843.74 53.15 o -2 10 1 1847.56 1827.92 36.37 o -1 10 1 672.63 644.79 20.78 o 0 10 1 1808.97 1933.72 32.49 o 1 10 1 793.16 773.01 23.26 o 2 10 1 1846.85 1949.87 50.63 o 3 10 1 2017.56 1939.23 42.60 o 4 10 1 2552.48 2589.79 54.79 o 5 10 1 3909.02 3755.37 86.73 o 6 10 1 33.56 22.77 15.37 o 7 10 1 829.66 804.41 36.71 o 8 10 1 358.75 375.02 29.37 o 9 10 1 1233.24 1214.27 49.01 o 10 10 1 555.87 490.86 36.92 o -10 11 1 12.25 1.88 24.69 o -9 11 1 189.21 179.53 31.53 o -8 11 1 1982.26 1920.59 66.24 o -7 11 1 115.85 88.12 24.08 o -6 11 1 469.18 442.25 37.45 o -5 11 1 859.27 813.94 39.70 o -4 11 1 295.18 297.78 22.31 o -3 11 1 1395.31 1371.13 42.98 o -2 11 1 1864.29 1833.67 41.88 o -1 11 1 5576.66 5644.12 87.90 o 0 11 1 1854.38 1679.92 47.24 o 1 11 1 5607.89 5669.81 87.18 o 2 11 1 1653.70 1573.97 38.75 o 3 11 1 1267.76 1157.01 34.13 o 4 11 1 275.02 237.13 23.88 o 5 11 1 915.27 816.91 38.79 o 6 11 1 310.68 257.23 27.66 o 7 11 1 141.22 116.97 25.03 o 8 11 1 2007.08 1881.86 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