#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2016965.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_2016965_Fobs loop_ _publ_author_name 'Li, Lidong' 'Gomes, Clara S. B.' 'Figueira, Cl\'audia A.' 'Gomes, Pedro T.' 'Duarte, M. Teresa' _publ_section_title ; trans-Chlorido(phenyl)bis(triphenylphosphine)nickel(II) and its 1:1 cocrystal with chloridobis(triphenylphosphine)nickel(I) ; _journal_coeditor_code GD3267 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m110 _journal_page_last m114 _journal_volume 65 _journal_year 2009 _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 112.139 _cell_angle_gamma 90.000 _cell_length_a 15.6010 _cell_length_b 11.8690 _cell_length_c 19.8570 _exptl_crystal_F_000 1448.00 _reflns_d_resolution_high 0.8163 _[local]_cod_data_source_file gd3267Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C_LD_Niint_MonoP21-c in P2(1)/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 306.68 _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 2 0 0 94051.43 89582.59 2824.73 o 3 0 0 9537.00 9351.01 160.92 o 4 0 0 8195.74 8458.58 96.56 o 5 0 0 9686.58 9337.75 108.15 o 6 0 0 16125.06 17112.76 192.99 o 7 0 0 13018.29 13271.74 158.80 o 8 0 0 4347.41 4589.09 77.44 o 9 0 0 5322.18 5222.08 87.55 o 10 0 0 394.79 452.81 33.99 o 11 0 0 14019.91 13798.83 206.46 o 12 0 0 2916.38 2772.56 75.72 o 13 0 0 1264.56 1322.70 87.22 o 14 0 0 379.21 406.30 53.05 o 15 0 0 370.60 418.31 60.48 o 16 0 0 447.06 393.94 69.71 o 17 0 0 950.75 984.77 94.89 o 2 1 0 6.24 0.40 2.84 o 3 1 0 3065.96 3193.04 29.59 o 4 1 0 46.90 57.59 5.59 o 5 1 0 911.59 936.19 18.34 o 6 1 0 2234.47 2555.67 35.47 o 7 1 0 5093.92 5003.35 60.45 o 8 1 0 1069.12 925.81 24.98 o 9 1 0 2900.19 2617.39 49.55 o 10 1 0 3879.11 3606.99 56.40 o 11 1 0 782.70 843.20 34.04 o 12 1 0 5419.61 5139.95 80.55 o 13 1 0 21.48 0.00 23.42 o 14 1 0 1582.77 1535.08 60.63 o 15 1 0 135.51 97.15 33.40 o 16 1 0 1433.80 1304.29 67.19 o 17 1 0 6.89 0.00 41.16 o 0 2 0 388.49 429.68 12.39 o 1 2 0 1443.53 1274.13 27.72 o 2 2 0 19317.06 19868.92 134.27 o 3 2 0 454.57 431.89 10.06 o 4 2 0 2578.26 2610.69 27.99 o 5 2 0 2.15 5.57 8.00 o 6 2 0 938.11 1093.44 22.72 o 7 2 0 43.91 29.99 12.12 o 8 2 0 233.67 292.36 17.25 o 9 2 0 269.46 250.76 18.44 o 10 2 0 276.01 268.90 20.12 o 11 2 0 26.74 15.38 17.00 o 12 2 0 24.95 32.00 19.51 o 13 2 0 9.83 2.74 24.29 o 14 2 0 20.40 13.75 27.39 o 15 2 0 58.03 9.13 30.02 o 16 2 0 162.23 238.17 45.36 o 17 2 0 9.19 0.00 40.20 o 1 3 0 20776.93 21394.89 149.51 o 2 3 0 29.94 21.32 4.80 o 3 3 0 261.84 228.06 9.00 o 4 3 0 3201.13 3093.81 33.91 o 5 3 0 1725.86 1880.67 26.93 o 6 3 0 1536.02 1613.72 31.66 o 7 3 0 3717.25 3809.31 48.51 o 8 3 0 1669.89 1799.87 33.49 o 9 3 0 1566.30 1539.12 34.80 o 10 3 0 2925.06 2881.15 47.25 o 11 3 0 40.64 5.39 17.99 o 12 3 0 2416.80 2312.06 57.16 o 13 3 0 15.77 30.88 23.77 o 14 3 0 333.80 350.81 37.84 o 15 3 0 748.64 837.59 51.30 o 16 3 0 370.50 444.65 50.59 o 17 3 0 131.53 87.91 45.73 o 0 4 0 19690.88 19943.25 187.63 o 1 4 0 17444.28 17938.68 122.79 o 2 4 0 3170.66 3388.21 34.36 o 3 4 0 1544.54 1555.38 23.14 o 4 4 0 789.38 834.70 19.33 o 5 4 0 274.24 335.77 14.66 o 6 4 0 13.36 0.00 10.94 o 7 4 0 802.74 804.04 22.32 o 8 4 0 46.79 45.05 13.94 o 9 4 0 654.51 646.87 24.08 o 10 4 0 10.08 15.41 15.47 o 11 4 0 315.12 311.88 26.72 o 12 4 0 550.29 613.48 36.41 o 13 4 0 7.82 12.82 24.95 o 14 4 0 1324.49 1360.93 60.02 o 15 4 0 260.24 316.40 44.19 o 16 4 0 44.50 37.83 35.70 o 17 4 0 221.09 110.01 91.67 o 1 5 0 3366.54 3472.05 34.12 o 2 5 0 938.82 955.46 18.69 o 3 5 0 5298.26 5286.38 50.24 o 4 5 0 61.94 58.11 10.06 o 5 5 0 7934.06 8034.20 80.31 o 6 5 0 1576.79 1576.11 28.91 o 7 5 0 156.74 128.32 13.58 o 8 5 0 2041.78 2001.84 37.32 o 9 5 0 829.87 834.73 28.54 o 10 5 0 2094.53 2103.29 45.53 o 11 5 0 222.23 253.68 25.00 o 12 5 0 1238.53 1243.92 44.81 o 13 5 0 732.97 675.53 42.28 o 14 5 0 1435.05 1403.38 59.98 o 15 5 0 56.95 46.46 39.67 o 16 5 0 1404.43 1486.22 66.79 o 0 6 0 3475.86 2875.44 49.23 o 1 6 0 6280.38 6566.52 58.36 o 2 6 0 5982.72 5497.03 53.44 o 3 6 0 8961.91 9202.19 81.59 o 4 6 0 7412.16 7181.39 71.65 o 5 6 0 2655.62 2546.05 39.88 o 6 6 0 3179.87 3107.85 44.68 o 7 6 0 4588.99 4358.59 68.17 o 8 6 0 16.27 0.00 14.06 o 9 6 0 2215.79 2123.87 41.64 o 10 6 0 439.55 457.48 25.96 o 11 6 0 3131.68 3260.41 65.21 o 12 6 0 1.47 0.10 29.94 o 13 6 0 305.72 326.42 34.06 o 14 6 0 194.81 199.50 35.93 o 15 6 0 116.87 84.74 41.00 o 16 6 0 77.88 64.76 44.89 o 2 7 0 5100.78 5215.03 58.02 o 3 7 0 725.54 781.61 20.55 o 4 7 0 308.00 347.69 18.66 o 5 7 0 439.31 408.79 20.35 o 6 7 0 232.77 211.58 17.21 o 7 7 0 2897.20 2930.51 51.18 o 8 7 0 65.78 31.10 18.14 o 9 7 0 5980.44 5967.98 98.71 o 10 7 0 2150.31 2226.38 75.39 o 11 7 0 2074.28 2157.04 63.24 o 12 7 0 2616.05 2800.34 74.35 o 13 7 0 7.59 0.00 30.99 o 14 7 0 1688.27 1620.59 72.42 o 15 7 0 81.98 64.89 40.39 o 0 8 0 416.48 384.80 23.31 o 1 8 0 1959.40 1990.32 36.57 o 2 8 0 534.99 586.61 19.66 o 3 8 0 65.49 37.20 13.59 o 4 8 0 678.75 726.91 24.77 o 5 8 0 56.31 58.11 15.63 o 6 8 0 154.17 127.13 17.68 o 7 8 0 306.60 274.52 21.87 o 8 8 0 103.05 83.69 21.54 o 9 8 0 261.06 238.68 30.14 o 10 8 0 185.77 194.64 31.66 o 11 8 0 437.23 383.61 37.34 o 12 8 0 13.83 52.90 31.74 o 13 8 0 5.90 18.80 37.23 o 14 8 0 119.53 63.76 41.11 o 1 9 0 18.75 25.78 15.05 o 2 9 0 6.94 23.11 14.78 o 3 9 0 1379.15 1448.29 34.75 o 4 9 0 122.78 116.97 18.32 o 5 9 0 304.39 335.18 24.23 o 6 9 0 70.89 101.53 20.28 o 7 9 0 547.37 597.59 33.06 o 8 9 0 87.67 109.72 25.63 o 9 9 0 4.12 0.00 23.63 o 10 9 0 715.87 722.42 40.01 o 11 9 0 4.85 1.86 27.81 o 12 9 0 589.59 671.06 47.43 o 13 9 0 0.28 18.90 36.53 o 0 10 0 1537.28 1748.02 61.68 o 1 10 0 856.95 914.79 34.46 o 2 10 0 166.00 192.51 22.61 o 3 10 0 1105.13 1259.32 46.48 o 4 10 0 1.75 5.34 22.08 o 5 10 0 1660.53 1727.55 48.51 o 6 10 0 2.00 0.00 20.96 o 7 10 0 108.83 94.34 24.84 o 8 10 0 39.86 4.66 24.17 o 9 10 0 102.88 120.87 27.64 o 10 10 0 10.84 19.22 25.78 o 11 10 0 5.64 18.08 28.60 o 12 10 0 751.37 635.88 43.76 o 1 11 0 1663.82 1750.61 62.67 o 2 11 0 16.89 17.42 24.16 o 3 11 0 1908.52 1896.96 57.89 o 4 11 0 292.30 343.82 32.21 o 5 11 0 1876.51 1900.08 55.64 o 6 11 0 2725.37 2828.35 66.44 o 7 11 0 433.42 424.64 39.71 o 8 11 0 1583.82 1659.49 54.13 o 9 11 0 122.98 137.84 29.14 o 10 11 0 322.44 290.92 39.48 o 11 11 0 49.25 17.61 50.79 o 0 12 0 661.06 508.99 64.21 o 1 12 0 31.94 21.63 31.17 o 2 12 0 2290.83 2260.52 73.38 o 3 12 0 530.58 485.19 44.07 o 4 12 0 3668.16 3621.52 79.88 o 5 12 0 2525.70 2395.02 60.94 o 6 12 0 1549.66 1482.59 65.85 o 7 12 0 1334.58 1393.16 70.24 o 8 12 0 27.74 19.37 37.87 o 9 12 0 937.39 920.70 63.82 o 1 13 0 102.03 106.66 40.95 o 2 13 0 6.34 4.94 32.45 o 3 13 0 60.17 117.01 38.50 o 4 13 0 75.22 15.63 40.32 o 5 13 0 244.02 149.22 47.06 o 6 13 0 1.38 19.31 35.88 o 7 13 0 352.22 350.74 49.90 o 0 14 0 12.90 0.00 47.52 o 1 14 0 385.95 354.73 45.97 o 2 14 0 50.69 24.14 47.81 o 3 14 0 719.66 786.38 89.00 o 4 14 0 153.19 146.98 49.96 o -17 1 1 85.66 86.75 41.79 o -16 1 1 264.30 253.74 39.20 o -15 1 1 723.29 647.57 45.93 o -14 1 1 367.30 382.70 34.88 o -13 1 1 3564.18 3563.63 73.62 o -12 1 1 112.62 116.33 20.01 o -11 1 1 751.09 717.14 27.05 o -10 1 1 944.28 1003.91 29.12 o -9 1 1 456.96 436.05 19.93 o -8 1 1 418.82 573.43 19.39 o -7 1 1 2261.88 2210.09 33.09 o -6 1 1 3995.90 4269.41 43.50 o -5 1 1 363.24 522.72 12.56 o -4 1 1 14752.87 15006.55 107.62 o -3 1 1 640.14 684.46 10.81 o -2 1 1 23335.39 22831.13 251.24 o 1 1 1 10852.68 5900.80 549.79 o 2 1 1 782.64 772.84 14.36 o 3 1 1 39292.31 39970.04 278.67 o 4 1 1 6685.04 6834.93 58.55 o 5 1 1 1747.69 1771.55 27.33 o 6 1 1 1.17 4.20 11.42 o 7 1 1 3695.98 3762.10 47.71 o 8 1 1 227.39 284.34 17.43 o 9 1 1 3876.65 4072.21 58.01 o 10 1 1 1053.94 1055.13 32.35 o 11 1 1 1981.01 2022.53 45.14 o 12 1 1 1321.86 1321.09 45.98 o 13 1 1 57.16 51.52 27.55 o 14 1 1 449.03 406.32 41.80 o 15 1 1 29.09 13.63 33.14 o 16 1 1 9.32 12.60 40.01 o 17 1 1 24.46 87.93 51.62 o -17 2 1 230.96 141.57 43.21 o -16 2 1 1377.34 1492.04 64.38 o -15 2 1 15.07 48.09 29.57 o -14 2 1 1631.98 1602.01 58.10 o -13 2 1 1000.72 939.55 38.45 o -12 2 1 1695.91 1617.86 40.74 o -11 2 1 4580.10 4608.56 62.33 o -10 2 1 24.23 14.77 14.48 o -9 2 1 3376.32 3123.15 45.62 o -8 2 1 2709.54 2895.71 40.70 o -7 2 1 11.60 0.00 11.44 o -6 2 1 6.19 0.00 9.61 o -5 2 1 11828.49 12217.08 98.70 o -4 2 1 1200.66 1206.17 17.75 o -3 2 1 12312.35 12726.50 90.64 o -2 2 1 3590.68 3528.64 27.91 o -1 2 1 3666.97 3782.49 31.93 o 0 2 1 13287.53 12696.14 92.54 o 1 2 1 1332.34 1245.19 15.63 o 2 2 1 11709.94 12231.33 92.28 o 3 2 1 11267.27 11635.45 98.33 o 4 2 1 568.94 630.94 15.02 o 5 2 1 3.59 0.00 7.99 o 6 2 1 91.52 85.47 11.58 o 7 2 1 2255.73 2052.95 36.68 o 8 2 1 4641.16 4604.23 62.03 o 9 2 1 94.95 79.49 14.02 o 10 2 1 6446.84 6229.03 83.83 o 11 2 1 264.77 216.13 21.69 o 12 2 1 4329.28 4216.21 78.03 o 13 2 1 416.74 432.47 35.06 o 14 2 1 58.58 107.07 33.45 o 15 2 1 65.11 64.26 34.05 o 16 2 1 216.35 118.41 44.37 o 17 2 1 354.74 279.13 52.54 o -17 3 1 22.60 2.37 37.97 o -16 3 1 208.91 202.36 39.67 o -15 3 1 23.06 0.00 29.20 o -14 3 1 96.81 104.72 30.18 o -13 3 1 170.04 119.45 26.17 o -12 3 1 220.24 190.85 24.48 o -11 3 1 0.15 0.00 16.59 o -10 3 1 98.01 89.44 15.90 o -9 3 1 945.33 1002.37 25.93 o -8 3 1 945.34 1041.62 24.70 o -7 3 1 42.29 62.53 12.48 o -6 3 1 260.91 361.44 15.47 o -5 3 1 42.79 32.27 8.50 o -4 3 1 63.99 56.21 7.40 o -3 3 1 4304.54 4334.79 38.31 o -2 3 1 22392.99 23183.69 164.76 o -1 3 1 184.99 208.08 9.21 o 0 3 1 12150.65 12489.53 86.14 o 1 3 1 36465.82 36851.97 251.63 o 2 3 1 153.14 153.73 7.17 o 3 3 1 301.99 285.58 10.78 o 4 3 1 2284.66 2294.44 29.80 o 5 3 1 1022.02 1254.07 25.15 o 6 3 1 217.51 229.15 14.96 o 7 3 1 0.03 8.74 11.92 o 8 3 1 721.99 754.53 25.10 o 9 3 1 660.10 647.32 24.87 o 10 3 1 34.39 29.39 16.93 o 11 3 1 469.61 446.82 27.93 o 12 3 1 167.38 192.69 29.68 o 13 3 1 333.14 356.19 36.31 o 14 3 1 6.53 16.89 28.59 o 15 3 1 1108.12 1092.61 63.93 o 16 3 1 11.11 4.78 37.16 o 17 3 1 114.26 110.61 87.68 o -17 4 1 0.15 0.00 35.71 o -16 4 1 976.15 1134.64 60.35 o -15 4 1 429.62 456.55 45.30 o -14 4 1 1484.65 1497.04 68.69 o -13 4 1 1405.51 1511.88 57.96 o -12 4 1 3637.39 3476.77 70.71 o -11 4 1 3003.79 2826.37 52.57 o -10 4 1 864.34 840.21 27.46 o -9 4 1 4698.53 4407.71 57.03 o -8 4 1 108.84 81.77 13.22 o -7 4 1 2096.18 1932.99 30.76 o -6 4 1 37.90 35.49 11.09 o -5 4 1 3598.62 3539.56 38.73 o -4 4 1 136.78 188.00 11.70 o -3 4 1 5308.72 5400.96 50.00 o -2 4 1 5841.23 6037.97 52.12 o -1 4 1 38333.37 40161.45 277.16 o 0 4 1 1486.82 1593.33 19.30 o 1 4 1 13966.39 14875.56 106.94 o 2 4 1 528.37 596.46 13.04 o 3 4 1 5623.72 6077.15 55.70 o 4 4 1 238.18 197.07 12.30 o 5 4 1 5570.49 5615.82 59.57 o 6 4 1 23.57 14.23 11.88 o 7 4 1 2491.32 2500.78 47.38 o 8 4 1 2136.66 1992.73 36.85 o 9 4 1 66.30 47.21 15.73 o 10 4 1 4111.05 3975.21 59.54 o 11 4 1 574.35 536.08 31.55 o 12 4 1 4671.78 4748.93 100.44 o 13 4 1 1168.00 1115.71 70.56 o 14 4 1 1532.20 1645.49 69.98 o 15 4 1 668.13 717.13 60.46 o 16 4 1 1428.65 1285.98 71.57 o -16 5 1 979.64 969.70 88.74 o -15 5 1 333.83 328.46 39.64 o -14 5 1 25.36 14.53 30.09 o -13 5 1 1633.48 1681.15 54.86 o -12 5 1 5.35 0.00 22.52 o -11 5 1 5985.28 6073.94 81.23 o -10 5 1 148.08 170.00 19.37 o -9 5 1 157.95 148.12 16.28 o -8 5 1 146.20 130.15 15.03 o -7 5 1 3107.75 3085.37 42.95 o -6 5 1 5123.22 5085.24 60.40 o -5 5 1 5868.39 5833.06 63.28 o -4 5 1 6425.27 6201.74 65.31 o -3 5 1 41.87 36.57 9.42 o -2 5 1 9795.31 9701.84 80.34 o -1 5 1 3462.57 3521.35 35.25 o 0 5 1 49640.77 51265.70 334.36 o 1 5 1 39029.01 40158.10 273.33 o 2 5 1 431.84 415.04 13.65 o 3 5 1 8847.18 8675.37 73.09 o 4 5 1 252.44 205.71 13.27 o 5 5 1 9897.89 10000.01 96.18 o 6 5 1 2010.98 2054.60 35.62 o 7 5 1 1596.19 1504.57 31.01 o 8 5 1 80.47 81.42 15.87 o 9 5 1 2812.70 2771.53 46.77 o 10 5 1 3435.60 3491.77 61.55 o 11 5 1 4330.83 4321.52 75.65 o 12 5 1 2379.99 2395.04 64.73 o 13 5 1 11.91 0.00 28.29 o 14 5 1 35.37 24.97 32.84 o 15 5 1 42.53 50.98 36.03 o 16 5 1 3.82 0.00 37.11 o -16 6 1 242.93 193.97 47.58 o -15 6 1 1.38 7.23 36.35 o -14 6 1 22.96 5.42 34.95 o -13 6 1 44.56 0.00 30.70 o -12 6 1 178.03 179.81 29.82 o -11 6 1 5494.79 5467.21 91.60 o -10 6 1 579.67 630.97 31.32 o -9 6 1 3305.00 3289.85 54.56 o -8 6 1 347.61 334.37 21.26 o -7 6 1 71.68 54.81 14.78 o -6 6 1 0.49 0.00 12.98 o -5 6 1 1485.70 1410.10 30.71 o -4 6 1 2.90 9.73 10.68 o -3 6 1 1034.19 1035.89 22.79 o -2 6 1 118.72 163.45 12.84 o -1 6 1 2.85 12.84 10.56 o 0 6 1 0.13 8.18 9.02 o 1 6 1 1420.76 1525.48 24.56 o 2 6 1 132.28 221.12 12.71 o 3 6 1 473.10 495.55 16.73 o 4 6 1 3008.91 3296.30 40.43 o 5 6 1 5.77 4.46 11.41 o 6 6 1 1652.58 1658.59 32.79 o 7 6 1 5603.85 5691.85 67.74 o 8 6 1 515.84 485.39 22.28 o 9 6 1 1429.12 1397.71 36.69 o 10 6 1 1344.19 1444.72 46.76 o 11 6 1 12.16 0.00 24.47 o 12 6 1 47.93 20.59 26.70 o 13 6 1 22.62 40.66 28.98 o 14 6 1 84.10 80.88 35.02 o 15 6 1 65.26 119.74 37.62 o -15 7 1 24.00 48.60 38.44 o -14 7 1 156.51 60.67 36.10 o -13 7 1 368.31 362.19 42.98 o -12 7 1 357.92 286.92 34.39 o -11 7 1 957.73 1011.55 51.49 o -10 7 1 10.71 12.16 21.39 o -9 7 1 800.27 865.31 33.22 o -8 7 1 710.16 718.59 27.37 o -7 7 1 27.33 18.65 14.46 o -6 7 1 1835.93 1793.68 36.23 o -5 7 1 43.08 19.26 12.35 o -4 7 1 3229.97 3118.91 46.46 o -3 7 1 186.63 172.75 14.33 o -2 7 1 3610.50 3586.08 45.17 o -1 7 1 592.84 612.50 19.98 o 0 7 1 3331.77 3233.48 40.43 o 1 7 1 306.41 407.69 15.28 o 2 7 1 3357.55 3590.06 44.33 o 3 7 1 252.79 374.78 17.96 o 4 7 1 390.63 393.69 17.34 o 5 7 1 1676.13 1592.12 30.95 o 6 7 1 126.21 104.70 15.87 o 7 7 1 1174.93 1176.51 31.01 o 8 7 1 14.69 0.00 16.47 o 9 7 1 344.33 375.72 29.23 o 10 7 1 39.04 30.90 23.57 o 11 7 1 291.09 258.56 30.50 o 12 7 1 1.53 9.40 26.53 o 13 7 1 6.02 0.00 27.69 o 14 7 1 190.08 207.64 42.97 o 15 7 1 67.20 18.96 49.58 o -15 8 1 4.80 25.33 80.31 o -14 8 1 801.75 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