#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:29:58 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181244 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/22/2232294.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_2232294_Fobs loop_ _publ_author_name 'Yin, Bang-Shao' 'Li, Tian-Bao' 'Yang, Ming-Sheng' _publ_section_title ; [N,N-Bis(diphenylphosphanyl)benzylamine-\k^2^P,P']dichloridonickel(II) dichloromethane monosolvate ; _journal_coeditor_code HB6452 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1571 _journal_volume 67 _journal_year 2011 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.815 _cell_angle_gamma 90.000 _cell_length_a 11.0739 _cell_length_b 8.9063 _cell_length_c 15.8140 _exptl_crystal_F_000 708.00 _reflns_d_resolution_high 0.8405 _cod_data_source_file hb6452Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' shelx in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 147.46 _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+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 0 -10 0 1879.78 1843.53 225.71 o 1 -10 0 52.80 71.38 64.86 o 2 -10 0 933.13 971.17 94.63 o 3 -10 0 458.72 454.03 74.61 o 4 -10 0 576.47 603.76 107.27 o 1 -9 0 1471.26 1581.26 116.13 o 2 -9 0 304.42 312.16 55.38 o 3 -9 0 640.57 659.50 96.03 o 4 -9 0 440.49 394.63 85.85 o 6 -9 0 118.82 115.46 164.02 o 0 -8 0 193.67 182.52 20.37 o 1 -8 0 702.62 732.29 44.01 o 2 -8 0 321.42 310.10 35.95 o 3 -8 0 162.42 156.50 22.64 o 4 -8 0 288.94 243.45 21.13 o 6 -8 0 110.66 106.11 147.03 o 7 -8 0 619.38 645.22 115.28 o 8 -8 0 403.82 393.95 98.59 o 1 -7 0 200.23 203.41 11.08 o 2 -7 0 358.17 324.99 19.64 o 3 -7 0 113.11 124.00 25.91 o 4 -7 0 621.40 644.47 48.50 o 5 -7 0 67.93 63.16 17.20 o 6 -7 0 361.08 357.26 58.25 o 7 -7 0 1043.87 1069.89 92.18 o 8 -7 0 105.36 89.70 27.08 o 9 -7 0 549.52 516.38 56.57 o 0 -6 0 1077.19 793.87 211.51 o 1 -6 0 178.79 188.93 9.56 o 2 -6 0 87.37 79.18 16.78 o 3 -6 0 324.31 314.47 18.24 o 4 -6 0 2297.15 2514.00 99.68 o 5 -6 0 131.54 134.06 18.07 o 6 -6 0 1130.60 1095.39 54.13 o 7 -6 0 241.50 213.31 45.23 o 8 -6 0 289.78 309.22 56.47 o 9 -6 0 144.50 140.05 43.47 o 10 -6 0 582.76 632.66 67.90 o 1 -5 0 1122.78 1051.45 19.32 o 2 -5 0 38.60 49.96 8.01 o 3 -5 0 1508.36 1497.45 32.88 o 4 -5 0 14.56 13.40 8.28 o 5 -5 0 1968.98 2021.43 44.27 o 6 -5 0 349.13 336.70 47.66 o 7 -5 0 2385.50 2365.66 156.11 o 8 -5 0 212.72 214.41 32.80 o 9 -5 0 781.77 763.42 71.30 o 10 -5 0 19.21 16.81 26.25 o 11 -5 0 274.01 289.00 43.30 o 0 -4 0 231.00 231.56 16.61 o 1 -4 0 228.26 234.04 12.21 o 2 -4 0 1616.48 1608.51 28.28 o 3 -4 0 930.54 1000.28 25.33 o 4 -4 0 3214.03 3245.94 43.60 o 5 -4 0 222.46 226.08 7.93 o 6 -4 0 1492.61 1521.22 95.00 o 7 -4 0 319.45 302.08 51.46 o 8 -4 0 886.58 968.24 96.92 o 9 -4 0 210.44 184.87 54.17 o 10 -4 0 473.96 431.40 52.93 o 11 -4 0 168.81 185.47 67.13 o 12 -4 0 223.48 251.58 42.43 o 1 -3 0 298.04 297.92 8.92 o 2 -3 0 1714.23 1719.76 24.75 o 3 -3 0 184.10 193.31 12.81 o 4 -3 0 613.53 658.97 24.44 o 5 -3 0 768.42 783.38 45.93 o 6 -3 0 313.49 303.30 31.37 o 7 -3 0 1275.47 1324.72 68.32 o 8 -3 0 343.93 396.61 48.73 o 9 -3 0 2906.45 2945.87 168.91 o 10 -3 0 1600.70 1586.75 112.66 o 11 -3 0 874.90 913.68 125.25 o 12 -3 0 444.13 501.02 63.45 o 0 -2 0 2081.19 1996.50 30.32 o 1 -2 0 1751.56 1750.56 26.55 o 2 -2 0 2598.73 2656.95 50.49 o 3 -2 0 6264.75 6316.83 122.44 o 4 -2 0 2651.98 2676.20 76.87 o 5 -2 0 2932.96 3002.32 94.26 o 6 -2 0 419.21 410.01 17.82 o 7 -2 0 237.45 234.68 27.74 o 8 -2 0 2420.79 2365.81 143.97 o 9 -2 0 609.24 610.30 62.76 o 10 -2 0 163.35 213.12 45.35 o 11 -2 0 660.75 705.77 66.18 o 12 -2 0 307.25 359.10 65.32 o 1 -1 0 7121.66 6829.59 129.58 o 2 -1 0 1234.74 1208.26 36.57 o 3 -1 0 20678.00 19373.59 275.80 o 4 -1 0 1215.69 1222.72 22.80 o 5 -1 0 3489.43 3578.73 76.62 o 6 -1 0 4314.42 4209.78 87.97 o 7 -1 0 2120.21 2140.51 62.10 o 8 -1 0 222.35 205.25 30.84 o 9 -1 0 399.31 442.28 41.87 o 10 -1 0 360.71 336.99 46.80 o 11 -1 0 155.15 206.48 50.31 o 12 -1 0 356.00 381.95 49.19 o 13 -1 0 199.21 239.69 63.61 o 1 0 0 1177.87 1067.51 39.96 o 2 0 0 3543.90 3570.21 53.36 o 3 0 0 60.10 86.58 7.32 o 4 0 0 2659.27 2755.84 40.13 o 5 0 0 315.44 371.29 20.37 o 6 0 0 184.22 209.00 17.10 o 7 0 0 347.58 395.21 25.63 o 8 0 0 116.85 90.98 21.72 o 9 0 0 21.43 34.70 39.44 o 10 0 0 145.23 137.32 22.49 o 11 0 0 1650.03 1725.94 112.13 o 12 0 0 15.71 26.69 28.52 o 13 0 0 200.33 201.94 57.48 o 1 1 0 7718.51 7202.61 108.40 o 2 1 0 1175.42 1129.35 41.46 o 3 1 0 20544.52 18103.92 943.35 o 4 1 0 1256.40 1235.57 25.66 o 5 1 0 3309.90 3220.34 81.66 o 6 1 0 4336.99 4374.26 70.19 o 7 1 0 1902.54 1981.32 69.22 o 8 1 0 233.88 236.16 34.23 o 9 1 0 357.23 368.56 27.84 o 10 1 0 334.09 349.36 48.23 o 11 1 0 192.80 198.05 52.27 o 12 1 0 318.70 329.58 72.78 o 13 1 0 203.51 239.65 58.61 o 0 2 0 2316.25 2199.46 78.70 o 1 2 0 1756.49 1833.61 25.62 o 2 2 0 2307.11 2301.23 54.14 o 3 2 0 6289.81 6408.18 66.66 o 4 2 0 2852.07 3094.83 82.28 o 5 2 0 2953.22 2876.04 425.04 o 6 2 0 369.78 318.83 13.86 o 7 2 0 220.52 190.51 13.32 o 8 2 0 2353.47 2144.30 124.89 o 9 2 0 601.89 528.69 43.37 o 10 2 0 164.89 184.67 58.47 o 11 2 0 626.54 669.78 101.48 o 12 2 0 332.58 376.13 86.27 o 1 3 0 275.83 273.05 11.69 o 2 3 0 1703.06 1723.53 26.87 o 3 3 0 250.26 270.64 16.31 o 4 3 0 590.99 640.66 30.19 o 5 3 0 647.21 640.57 40.55 o 6 3 0 336.03 308.65 49.98 o 7 3 0 1391.41 1390.25 106.73 o 8 3 0 329.35 321.61 56.76 o 9 3 0 3018.99 3208.01 257.63 o 10 3 0 1574.03 1567.79 164.12 o 11 3 0 978.18 1053.47 146.39 o 12 3 0 431.01 478.00 96.73 o 0 4 0 151.35 162.36 31.60 o 1 4 0 202.79 211.41 18.36 o 2 4 0 1629.64 1572.75 44.37 o 3 4 0 909.16 983.81 26.53 o 4 4 0 3347.81 3487.50 54.44 o 5 4 0 231.01 232.57 18.26 o 6 4 0 1574.13 1466.65 69.54 o 7 4 0 311.86 272.61 29.12 o 8 4 0 933.55 857.97 65.74 o 9 4 0 190.27 155.39 46.85 o 10 4 0 517.41 445.57 77.17 o 11 4 0 168.96 179.70 65.09 o 12 4 0 234.55 269.97 61.04 o 1 5 0 1072.62 1009.76 41.92 o 2 5 0 38.25 47.25 13.24 o 3 5 0 1381.00 1382.54 44.62 o 4 5 0 16.72 14.30 11.59 o 5 5 0 1939.85 2008.97 63.51 o 6 5 0 352.76 340.20 32.02 o 7 5 0 2384.21 2178.62 168.30 o 8 5 0 223.62 190.66 34.43 o 9 5 0 934.69 816.90 91.46 o 10 5 0 19.45 16.39 24.01 o 11 5 0 293.35 247.38 53.16 o 0 6 0 922.90 916.51 78.42 o 1 6 0 176.52 199.67 22.97 o 2 6 0 75.29 65.57 19.63 o 3 6 0 337.01 344.99 28.06 o 4 6 0 2258.51 2278.08 119.34 o 5 6 0 146.40 153.40 25.20 o 6 6 0 1228.56 1151.88 82.83 o 7 6 0 265.43 230.94 33.86 o 8 6 0 241.32 263.10 50.60 o 9 6 0 165.12 123.35 23.31 o 10 6 0 556.89 463.48 89.04 o 1 7 0 136.76 134.16 22.50 o 2 7 0 355.60 354.89 36.92 o 3 7 0 134.28 148.77 22.78 o 4 7 0 596.04 601.52 45.62 o 5 7 0 124.71 120.18 17.93 o 6 7 0 336.75 323.16 41.06 o 7 7 0 1022.74 1025.16 113.22 o 8 7 0 92.55 78.82 31.69 o 9 7 0 547.00 529.62 93.63 o 0 8 0 303.26 279.60 47.66 o 1 8 0 687.96 690.47 61.18 o 2 8 0 397.03 411.29 48.07 o 3 8 0 166.58 173.73 27.44 o 4 8 0 231.18 202.82 23.48 o 5 8 0 1313.69 1259.04 96.83 o 6 8 0 171.87 133.26 26.30 o 7 8 0 609.80 575.29 86.11 o 8 8 0 412.59 338.70 60.83 o 1 9 0 1547.07 1606.91 109.23 o 2 9 0 312.08 311.92 38.89 o 3 9 0 671.43 697.74 93.21 o 4 9 0 430.78 416.70 88.03 o 5 9 0 541.70 547.37 88.03 o 0 10 0 1822.29 1691.08 229.02 o 1 10 0 50.80 50.18 95.62 o 2 10 0 1010.64 1103.43 134.30 o 3 10 0 460.19 446.98 78.61 o 4 10 0 584.01 629.89 95.07 o -4 -10 1 35.28 19.88 30.69 o -3 -10 1 1080.96 1151.92 181.78 o -2 -10 1 41.92 49.79 51.47 o -1 -10 1 1900.54 1871.23 131.70 o 0 -10 1 110.17 117.98 106.64 o 1 -10 1 1084.29 1117.57 108.22 o 2 -10 1 78.29 57.49 62.52 o 3 -10 1 842.77 846.02 92.10 o 4 -10 1 276.35 275.92 241.27 o -6 -9 1 376.97 357.26 150.25 o -5 -9 1 57.48 72.57 83.45 o -4 -9 1 141.65 121.37 26.46 o -3 -9 1 37.72 37.53 38.20 o -2 -9 1 1631.18 1717.44 125.23 o -1 -9 1 238.68 240.73 60.19 o 0 -9 1 1847.32 2016.03 141.53 o 1 -9 1 141.32 176.31 96.06 o 2 -9 1 2455.32 2547.08 165.58 o 3 -9 1 243.17 235.40 53.14 o 4 -9 1 635.00 647.45 69.27 o 6 -9 1 228.70 206.22 61.64 o -8 -8 1 265.10 352.68 322.93 o -7 -8 1 50.70 53.73 20.05 o -6 -8 1 248.79 225.04 31.84 o -5 -8 1 249.35 235.80 36.82 o -4 -8 1 365.56 376.33 42.82 o -3 -8 1 192.22 198.19 19.72 o -2 -8 1 426.35 429.34 43.51 o -1 -8 1 13.55 22.14 18.14 o 0 -8 1 155.32 145.68 19.84 o 1 -8 1 694.35 706.12 57.31 o 2 -8 1 265.41 257.15 56.30 o 3 -8 1 1488.23 1564.12 126.67 o 4 -8 1 1248.46 1247.47 113.17 o 5 -8 1 783.32 765.56 78.54 o 6 -8 1 631.13 702.25 152.06 o 7 -8 1 380.50 376.82 81.13 o 8 -8 1 631.35 606.47 118.17 o -9 -7 1 148.68 150.59 36.34 o -8 -7 1 255.44 258.21 41.36 o -7 -7 1 172.38 165.63 31.55 o -6 -7 1 193.39 216.05 32.72 o -5 -7 1 18.99 16.84 14.23 o -4 -7 1 347.83 328.69 30.12 o -3 -7 1 1601.76 1668.57 73.49 o -2 -7 1 203.47 197.26 16.10 o -1 -7 1 447.76 410.07 25.17 o 0 -7 1 615.21 622.47 32.67 o 1 -7 1 316.79 311.14 18.05 o 2 -7 1 442.98 410.63 22.65 o 3 -7 1 477.68 476.62 31.01 o 4 -7 1 368.83 375.01 32.75 o 5 -7 1 273.97 273.01 32.60 o 6 -7 1 737.31 744.29 73.40 o 7 -7 1 720.68 755.22 78.75 o 8 -7 1 681.37 658.39 95.92 o -10 -6 1 91.73 71.42 74.75 o -9 -6 1 849.76 960.08 95.11 o -8 -6 1 261.93 301.06 57.27 o -7 -6 1 2354.60 2708.59 182.93 o -6 -6 1 64.30 66.88 5.56 o -5 -6 1 1001.16 990.19 46.61 o -4 -6 1 474.75 475.68 32.21 o -3 -6 1 1655.03 1678.97 54.41 o -2 -6 1 175.88 173.43 17.97 o -1 -6 1 1870.18 1858.04 45.37 o 0 -6 1 1352.53 1375.34 29.31 o 1 -6 1 1787.97 1831.19 38.18 o 2 -6 1 758.44 749.77 21.82 o 3 -6 1 1209.69 1221.87 37.05 o 4 -6 1 93.57 87.25 10.29 o 5 -6 1 381.32 387.31 23.89 o 6 -6 1 281.99 287.59 27.01 o 7 -6 1 223.45 247.42 32.59 o 8 -6 1 38.11 39.30 37.43 o 9 -6 1 882.62 933.08 116.99 o 10 -6 1 300.40 271.31 49.06 o -11 -5 1 56.60 42.89 29.69 o -10 -5 1 485.45 476.45 99.42 o -9 -5 1 247.99 259.20 53.08 o -8 -5 1 1173.51 1211.14 105.46 o -7 -5 1 552.30 530.69 52.11 o -6 -5 1 6848.95 7177.32 430.78 o -5 -5 1 235.36 230.19 18.94 o -4 -5 1 3903.39 3901.68 179.78 o -3 -5 1 3669.34 3812.21 85.19 o -2 -5 1 4171.67 4240.22 69.12 o -1 -5 1 1104.53 1108.61 21.15 o 0 -5 1 493.29 463.36 15.99 o 1 -5 1 479.60 493.10 12.25 o 2 -5 1 1005.81 996.44 29.06 o 3 -5 1 145.72 166.41 11.26 o 4 -5 1 2227.40 2284.27 54.33 o 5 -5 1 22.04 21.18 19.58 o 6 -5 1 654.33 614.28 34.57 o 7 -5 1 264.93 270.97 42.86 o 8 -5 1 319.31 334.35 47.58 o 9 -5 1 40.33 55.23 44.25 o 10 -5 1 176.39 162.02 37.41 o 11 -5 1 24.72 42.28 28.63 o -12 -4 1 161.35 140.18 33.03 o -11 -4 1 422.73 371.10 52.54 o -10 -4 1 10.80 15.85 19.10 o -9 -4 1 2526.87 2797.70 191.52 o -8 -4 1 1368.93 1627.44 144.49 o -7 -4 1 1799.44 1962.58 216.86 o -6 -4 1 677.71 666.03 58.59 o -5 -4 1 1664.89 1845.31 90.19 o -4 -4 1 47.53 39.48 5.23 o -3 -4 1 1404.46 1396.92 44.02 o -2 -4 1 1247.02 1237.96 23.20 o -1 -4 1 5381.88 5389.31 68.19 o 0 -4 1 40.94 35.29 12.67 o 1 -4 1 3714.60 3684.20 65.64 o 2 -4 1 3216.25 3326.58 55.96 o 3 -4 1 282.97 255.57 11.17 o 4 -4 1 232.00 219.61 12.81 o 5 -4 1 636.11 661.62 30.30 o 6 -4 1 267.26 237.97 18.93 o 7 -4 1 699.46 720.77 75.11 o 8 -4 1 671.76 659.65 63.78 o 9 -4 1 1643.87 1720.32 125.39 o 10 -4 1 15.49 24.08 18.98 o 11 -4 1 707.45 717.43 74.80 o 12 -4 1 4.27 5.06 18.82 o -12 -3 1 235.59 238.69 39.82 o -11 -3 1 1216.49 1287.91 162.50 o -10 -3 1 515.46 519.32 73.70 o -9 -3 1 108.37 151.97 100.45 o -8 -3 1 1087.56 1058.89 79.32 o -7 -3 1 974.46 979.36 58.26 o -6 -3 1 3242.05 3432.34 120.51 o -5 -3 1 80.65 72.78 19.22 o -4 -3 1 2556.04 2699.41 67.69 o -3 -3 1 3214.72 3237.75 44.78 o -2 -3 1 1613.78 1624.19 26.78 o -1 -3 1 2178.39 2180.01 27.63 o 0 -3 1 753.49 774.52 13.27 o 1 -3 1 4423.78 4405.86 41.41 o 2 -3 1 1106.09 1159.52 22.69 o 3 -3 1 356.74 402.80 17.80 o 4 -3 1 1042.98 1114.64 45.73 o 5 -3 1 462.37 491.66 18.80 o 6 -3 1 1944.72 2019.92 80.56 o 7 -3 1 30.10 29.47 22.94 o 8 -3 1 3194.68 3121.35 135.07 o 9 -3 1 106.97 124.42 65.43 o 10 -3 1 430.15 473.17 68.36 o 11 -3 1 1047.59 1263.12 126.05 o 12 -3 1 1031.44 1257.91 115.02 o -12 -2 1 799.48 882.71 89.92 o -11 -2 1 311.93 346.37 47.73 o -10 -2 1 676.62 689.83 64.17 o -9 -2 1 1454.23 1476.92 106.90 o -8 -2 1 245.34 255.48 32.78 o -7 -2 1 385.14 375.42 36.84 o -6 -2 1 2153.76 1985.02 122.76 o -5 -2 1 2308.32 2439.13 84.11 o -4 -2 1 731.64 798.82 31.95 o -3 -2 1 1543.92 1656.69 31.84 o -2 -2 1 3317.52 3289.01 44.08 o -1 -2 1 5444.63 5344.11 47.26 o 0 -2 1 4433.45 4326.60 69.54 o 1 -2 1 3214.34 3194.27 55.47 o 2 -2 1 2616.65 2661.02 52.00 o 3 -2 1 866.46 944.31 30.50 o 4 -2 1 97.08 95.06 12.67 o 5 -2 1 4455.47 4700.21 161.15 o 6 -2 1 4682.76 4609.44 92.56 o 7 -2 1 3439.01 3526.12 88.83 o 8 -2 1 1654.04 1620.62 89.76 o 9 -2 1 794.59 772.59 48.48 o 10 -2 1 306.01 326.51 48.33 o 11 -2 1 1249.39 1371.28 102.21 o 12 -2 1 224.99 254.46 41.91 o -13 -1 1 76.06 61.71 110.34 o -12 -1 1 439.46 514.54 56.37 o -11 -1 1 94.46 100.78 28.16 o -10 -1 1 1004.50 1012.18 82.46 o -9 -1 1 70.42 80.92 57.06 o -8 -1 1 799.86 780.29 52.55 o -7 -1 1 10.35 28.62 32.03 o -6 -1 1 603.20 622.92 30.17 o -5 -1 1 1178.63 1185.95 48.36 o -4 -1 1 2484.92 2640.19 74.42 o -3 -1 1 3758.83 3688.77 41.26 o -2 -1 1 11286.43 10996.70 138.91 o -1 -1 1 1982.35 1993.11 55.55 o 0 -1 1 10645.87 10090.54 344.59 o 1 -1 1 1624.80 1594.84 41.48 o 2 -1 1 1433.99 1467.49 22.58 o 3 -1 1 5796.46 5581.05 153.69 o 4 -1 1 2626.88 2629.59 36.35 o 5 -1 1 2141.49 2131.29 62.39 o 6 -1 1 1242.61 1235.26 42.35 o 7 -1 1 118.34 115.03 13.64 o 8 -1 1 1247.75 1220.85 52.03 o 9 -1 1 603.19 612.00 44.59 o 10 -1 1 779.98 836.66 72.52 o 11 -1 1 39.90 47.26 40.28 o 12 -1 1 15.96 15.30 21.61 o 13 -1 1 14.75 15.97 32.11 o -13 0 1 912.56 925.03 129.81 o -12 0 1 13.48 24.35 31.34 o -11 0 1 603.67 623.97 81.10 o -10 0 1 18.63 20.86 20.29 o -9 0 1 10.04 14.33 25.37 o -8 0 1 284.71 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