#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:40:40 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180798 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012953.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_2012953_Fobs loop_ _publ_author_name 'Rivard, Eric' 'McWilliams, Andrew R.' 'Lough, Alan J.' 'Manners, Ian' _publ_section_title ; Bis(trichlorophosphine)iminium salts, [Cl~3~P=N=PCl~3~]^+^, with transition metal halide counter-ions ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i114 _journal_page_last i118 _journal_volume 58 _journal_year 2002 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.928 _cell_angle_gamma 90.000 _cell_length_a 13.4095 _cell_length_b 8.5268 _cell_length_c 15.0432 _exptl_crystal_F_000 1128.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file sk1570Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' k00111 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 474.70 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 20528.08 18866.10 693.30 o 4 0 0 6245.85 6127.80 198.03 o 6 0 0 50696.16 51018.31 2207.76 o 8 0 0 549.66 653.26 32.85 o 10 0 0 1085.99 868.70 58.40 o 12 0 0 977.55 890.52 40.15 o 14 0 0 748.55 817.45 105.83 o 3 1 0 63691.92 59764.97 1751.43 o 5 1 0 13110.90 12182.95 286.92 o 7 1 0 16.81 43.78 7.30 o 9 1 0 933.49 894.23 32.85 o 11 1 0 5818.26 6082.16 208.34 o 13 1 0 16099.02 18100.96 648.56 o 15 1 0 1947.73 2000.38 105.86 o 0 2 0 53733.58 53283.32 3666.48 o 2 2 0 14188.53 13240.93 546.78 o 4 2 0 5984.79 6094.90 227.09 o 6 2 0 9063.64 8703.86 227.22 o 8 2 0 6935.92 7225.49 175.61 o 10 2 0 947.74 1091.28 80.30 o 12 2 0 27634.71 30669.57 1213.25 o 14 2 0 2184.12 2029.74 116.82 o 16 2 0 1313.16 1087.62 200.73 o 1 3 0 96524.66 96493.17 4181.16 o 3 3 0 3922.53 3803.49 226.75 o 5 3 0 11253.53 11097.30 421.88 o 7 3 0 3159.50 2999.31 98.64 o 9 3 0 1965.47 2022.68 65.72 o 11 3 0 762.63 740.84 43.79 o 13 3 0 3156.25 3487.26 167.97 o 15 3 0 5708.89 5728.55 339.77 o 0 4 0 35179.82 34169.85 2360.26 o 2 4 0 24387.15 23781.04 1130.32 o 4 4 0 37332.83 38677.41 2700.67 o 6 4 0 1445.51 1474.89 65.71 o 8 4 0 4129.51 4106.75 105.96 o 10 4 0 1994.88 2000.63 69.36 o 12 4 0 1635.91 1518.48 83.95 o 14 4 0 1134.24 1124.09 80.29 o 1 5 0 19643.90 20114.85 754.26 o 3 5 0 4412.64 4656.69 208.34 o 5 5 0 831.14 894.19 54.75 o 7 5 0 9855.20 9893.91 300.15 o 9 5 0 4231.06 4325.30 146.13 o 11 5 0 3788.92 3929.82 149.74 o 13 5 0 4004.39 3966.18 219.13 o 15 5 0 1293.32 1156.95 94.89 o 0 6 0 1176.35 1069.52 98.56 o 2 6 0 9339.87 9986.66 329.47 o 4 6 0 9571.20 10113.64 398.98 o 6 6 0 19.89 43.78 21.89 o 8 6 0 4045.26 4240.92 157.07 o 10 6 0 2291.49 2172.23 98.57 o 12 6 0 2207.47 2234.14 91.26 o 14 6 0 8047.14 7872.95 562.88 o 1 7 0 19076.51 19721.73 825.87 o 3 7 0 4566.31 4939.87 233.84 o 5 7 0 5875.95 6414.29 325.28 o 7 7 0 642.17 594.84 51.09 o 9 7 0 2562.11 2544.75 124.13 o 11 7 0 2828.41 2639.72 182.55 o 13 7 0 299.85 171.50 65.68 o 0 8 0 884.11 766.41 102.19 o 2 8 0 14283.36 15872.21 827.86 o 4 8 0 10214.11 10950.37 596.36 o 6 8 0 118.18 160.55 36.49 o 8 8 0 1961.28 2102.63 135.06 o 10 8 0 386.21 343.00 51.09 o 1 9 0 698.85 700.67 91.23 o 3 9 0 1791.56 1719.29 156.96 o 5 9 0 135.77 244.47 54.73 o 7 9 0 2156.83 2219.49 164.27 o 9 9 0 3179.72 3004.95 226.38 o 0 10 0 44.65 164.19 124.06 o 2 10 0 1398.44 1525.63 164.24 o 4 10 0 5445.65 5691.64 387.24 o 6 10 0 57.03 62.03 69.33 o 1 11 0 5058.60 4463.54 474.85 o -17 1 1 6.31 72.97 109.46 o -15 1 1 272.08 204.34 29.19 o -13 1 1 1603.74 1533.10 62.05 o -11 1 1 12778.15 13190.77 384.62 o -9 1 1 97.55 91.22 10.95 o -7 1 1 22.53 -7.30 10.95 o -5 1 1 56038.40 55303.93 1325.84 o -3 1 1 1674.81 1586.13 43.86 o -1 1 1 3678.47 3487.63 150.52 o 1 1 1 1576.34 1488.55 54.86 o 3 1 1 2632.35 2592.94 73.14 o 5 1 1 3532.98 3067.65 109.69 o 7 1 1 15730.10 15556.10 338.02 o 9 1 1 590.99 496.32 25.55 o 11 1 1 224.04 204.34 18.24 o 13 1 1 4.66 10.95 18.24 o 15 1 1 269.16 244.48 65.68 o -16 2 1 262.38 189.74 47.44 o -14 2 1 864.65 678.80 51.09 o -12 2 1 642.55 576.59 25.55 o -10 2 1 1221.53 1080.44 36.50 o -8 2 1 230.07 229.89 14.60 o -6 2 1 9952.80 9881.77 271.34 o -4 2 1 286.42 295.60 14.60 o -2 2 1 206.63 215.31 14.60 o 0 2 1 8806.27 8187.21 360.77 o 2 2 1 4784.72 4711.00 190.49 o 4 2 1 209.09 317.47 18.25 o 6 2 1 168.23 105.82 10.95 o 8 2 1 665.42 715.32 32.85 o 10 2 1 4659.69 4669.85 153.47 o 12 2 1 187.49 124.06 25.54 o 14 2 1 2455.13 2478.91 135.08 o 16 2 1 5.23 3.65 116.76 o -15 3 1 1632.86 1576.81 120.45 o -13 3 1 126.04 94.87 29.19 o -11 3 1 3539.96 3593.97 124.18 o -9 3 1 762.53 791.96 29.20 o -7 3 1 13012.46 12532.69 304.42 o -5 3 1 2012.19 1720.22 54.78 o -3 3 1 3409.42 3118.69 131.62 o -1 3 1 11250.92 10986.48 448.58 o 1 3 1 77554.99 77545.49 4395.45 o 3 3 1 3207.22 3743.15 149.87 o 5 3 1 7735.29 7671.74 223.38 o 7 3 1 23792.46 23252.57 695.92 o 9 3 1 475.89 426.96 32.84 o 11 3 1 0.17 -3.65 21.89 o 13 3 1 19.00 36.49 32.84 o 15 3 1 1088.01 1065.67 80.29 o -14 4 1 494.93 507.22 62.03 o -12 4 1 271.50 277.32 21.89 o -10 4 1 1701.38 1580.66 62.06 o -8 4 1 6582.31 6794.29 168.21 o -6 4 1 510.13 496.32 25.55 o -4 4 1 15030.73 14551.01 459.20 o -2 4 1 341.15 397.77 43.79 o 0 4 1 8080.32 8413.23 567.97 o 2 4 1 1629.76 1654.19 83.99 o 4 4 1 13312.04 13608.62 484.45 o 6 4 1 12182.17 12187.87 370.22 o 8 4 1 2766.67 2662.29 80.34 o 10 4 1 162.78 171.50 29.19 o 12 4 1 941.91 879.54 58.39 o 14 4 1 4919.80 5355.00 266.65 o -15 5 1 135.88 32.84 58.38 o -13 5 1 3511.85 3841.59 149.72 o -11 5 1 4419.08 4496.70 171.69 o -9 5 1 1723.16 1639.07 69.36 o -7 5 1 25.88 47.43 25.54 o -5 5 1 634.94 540.13 43.79 o -3 5 1 8636.21 9318.34 585.83 o -1 5 1 6966.90 6784.78 256.17 o 1 5 1 19573.59 19822.00 768.89 o 3 5 1 18817.55 19401.56 639.61 o 5 5 1 14912.55 15919.96 682.28 o 7 5 1 773.88 729.91 40.15 o 9 5 1 244.42 197.04 21.89 o 11 5 1 6248.44 6377.10 306.98 o 13 5 1 188.96 171.49 43.79 o -14 6 1 284.13 248.12 62.03 o -12 6 1 1584.14 1624.26 94.90 o -10 6 1 314.41 240.83 32.84 o -8 6 1 2830.03 2873.81 120.50 o -6 6 1 7557.17 7921.59 266.98 o -4 6 1 4135.94 4238.36 171.73 o -2 6 1 478.70 514.55 47.44 o 0 6 1 8545.97 8798.55 333.06 o 2 6 1 28893.10 31015.62 1396.90 o 4 6 1 3534.10 3616.42 189.95 o 6 6 1 120.39 91.22 29.19 o 8 6 1 36.33 14.59 21.89 o 10 6 1 31.54 36.49 18.24 o 12 6 1 754.07 689.72 69.34 o -13 7 1 26.30 58.38 58.38 o -11 7 1 130.50 58.38 40.14 o -9 7 1 532.95 492.64 51.09 o -7 7 1 3781.29 3886.16 189.93 o -5 7 1 1714.84 1744.93 83.96 o -3 7 1 1606.02 1730.32 98.56 o -1 7 1 66.42 113.11 36.49 o 1 7 1 3917.89 4076.91 197.27 o 3 7 1 1339.56 1405.31 87.60 o 5 7 1 9.08 54.73 32.84 o 7 7 1 736.17 682.43 54.74 o 9 7 1 67.20 69.33 21.89 o 11 7 1 581.03 499.93 54.74 o -10 8 1 2660.78 2471.64 156.99 o -8 8 1 16.13 -36.49 40.14 o -6 8 1 252.40 229.88 40.14 o -4 8 1 1063.82 1014.62 72.99 o -2 8 1 70.02 149.60 40.14 o 0 8 1 8328.52 9457.43 427.89 o 2 8 1 714.99 653.24 72.99 o 4 8 1 1396.46 1405.26 105.85 o 6 8 1 1745.27 1784.99 127.76 o 8 8 1 368.41 251.78 36.49 o 10 8 1 286.78 222.58 40.14 o -9 9 1 362.62 240.83 62.03 o -7 9 1 87.00 47.43 47.43 o -5 9 1 494.56 383.16 51.09 o -3 9 1 2716.44 2654.37 160.65 o -1 9 1 1278.05 1105.90 102.20 o 1 9 1 227.77 270.02 58.38 o 3 9 1 4471.92 4828.88 339.70 o 5 9 1 69.50 113.11 58.38 o 7 9 1 3564.72 3512.89 208.14 o 9 9 1 1329.88 1116.82 80.29 o -6 10 1 3954.68 3618.98 306.76 o -4 10 1 6357.25 6628.23 405.59 o -2 10 1 0.24 14.59 47.43 o 0 10 1 3598.57 3688.23 241.01 o 2 10 1 851.98 839.36 80.29 o 4 10 1 842.96 697.03 120.43 o 6 10 1 1243.04 1153.29 124.09 o -1 11 1 192.78 -21.89 91.22 o 1 11 1 382.86 361.25 131.36 o -16 0 2 1966.65 2073.37 105.86 o -14 0 2 5833.54 6756.40 358.10 o -12 0 2 2344.84 2581.37 124.14 o -10 0 2 17948.42 18216.34 565.36 o -8 0 2 1823.91 1774.63 62.08 o -6 0 2 54524.28 51343.34 1537.29 o -4 0 2 172191.47 174701.20 5796.52 o -2 0 2 19651.05 16998.84 831.77 o 0 0 2 2255.39 2121.21 69.61 o 2 0 2 46032.31 44599.18 1496.33 o 4 0 2 11014.81 9631.41 349.23 o 6 0 2 14434.76 13312.98 352.76 o 8 0 2 1229.55 1299.54 43.80 o 10 0 2 4990.86 5160.12 277.74 o 12 0 2 11129.78 12955.62 1178.45 o 16 0 2 23.60 -98.51 98.51 o -15 1 2 0.51 7.30 18.24 o -13 1 2 316.26 317.46 29.19 o -11 1 2 12144.15 12998.19 402.87 o -9 1 2 4510.37 4564.89 109.65 o -7 1 2 18389.82 18666.22 474.75 o -5 1 2 49071.69 47464.83 1090.71 o -3 1 2 1256.39 1077.63 29.22 o -1 1 2 89707.05 89437.27 2869.58 o 1 1 2 67361.32 66720.81 2079.62 o 3 1 2 42630.61 43518.02 1379.49 o 5 1 2 111.40 98.52 14.60 o 7 1 2 74952.55 78981.01 1629.44 o 9 1 2 10470.29 10743.81 296.61 o 11 1 2 1954.91 1814.42 73.01 o 13 1 2 8676.24 9163.80 332.76 o -16 2 2 3242.53 3183.95 204.47 o -14 2 2 3684.24 3947.83 171.64 o -12 2 2 8498.17 9297.20 303.57 o -10 2 2 794.71 777.37 36.50 o -8 2 2 3355.30 3372.21 87.68 o -6 2 2 69813.52 67023.75 1879.28 o -4 2 2 2993.02 2515.17 84.08 o -2 2 2 12900.26 11592.14 405.71 o 0 2 2 51.53 47.43 10.95 o 2 2 2 28610.65 28443.92 1002.68 o 4 2 2 15351.76 14782.69 415.95 o 6 2 2 6208.07 5901.73 223.19 o 8 2 2 12981.87 12482.52 370.26 o 10 2 2 13952.99 15016.34 476.36 o 12 2 2 10949.34 11815.99 420.82 o 14 2 2 8423.98 9092.41 449.68 o 16 2 2 4.22 -29.19 138.65 o -15 3 2 73.25 65.68 40.14 o -13 3 2 2144.49 2172.15 83.97 o -11 3 2 643.88 620.39 29.19 o -9 3 2 48.82 87.57 14.59 o -7 3 2 6873.40 6688.29 168.30 o -5 3 2 59052.29 57123.52 1722.60 o -3 3 2 27925.59 25543.65 886.31 o -1 3 2 170.03 105.82 10.95 o 1 3 2 39424.68 38630.09 1413.57 o 3 3 2 1024.76 821.41 43.81 o 5 3 2 157.29 127.71 10.95 o 7 3 2 12001.12 12387.79 333.52 o 9 3 2 4236.52 4318.52 138.84 o 11 3 2 9394.00 9983.02 413.37 o 13 3 2 636.28 558.33 47.44 o 15 3 2 23.84 58.38 47.43 o -16 4 2 988.54 916.01 76.64 o -14 4 2 93.83 105.81 47.43 o -12 4 2 789.52 711.64 43.79 o -10 4 2 1552.42 1500.29 51.10 o -8 4 2 16249.81 16436.02 399.89 o -6 4 2 4627.56 4638.57 146.21 o -4 4 2 32341.72 31105.60 969.85 o -2 4 2 54918.05 55897.64 1933.97 o 0 4 2 45993.20 45942.53 1863.39 o 2 4 2 7301.55 7238.86 289.26 o 4 4 2 104.92 80.27 18.24 o 6 4 2 25726.01 26341.93 633.50 o 8 4 2 7896.17 8050.97 197.52 o 10 4 2 474.42 470.74 40.14 o 12 4 2 2444.17 2292.76 127.78 o 14 4 2 341.57 270.02 47.44 o -15 5 2 3533.73 3834.06 416.27 o -13 5 2 2337.40 2394.86 105.87 o -11 5 2 2153.12 2084.57 94.92 o -9 5 2 39.65 43.78 21.89 o -7 5 2 10603.26 10757.15 300.23 o -5 5 2 17741.28 17833.24 536.17 o -3 5 2 6300.47 6218.45 241.42 o -1 5 2 3013.35 3087.04 182.66 o 1 5 2 7699.06 8082.03 311.13 o 3 5 2 10381.74 10711.70 413.96 o 5 5 2 5960.02 6146.24 241.32 o 7 5 2 16.33 7.30 14.59 o 9 5 2 14927.52 15901.23 454.32 o 11 5 2 5004.27 5235.13 270.34 o 13 5 2 3435.49 3213.36 193.53 o -14 6 2 59.94 76.62 51.08 o -12 6 2 1489.29 1372.38 83.95 o -10 6 2 10094.55 10590.55 442.64 o -8 6 2 3315.71 3476.81 157.04 o -6 6 2 4034.42 4058.76 186.32 o -4 6 2 5849.69 6372.13 288.81 o -2 6 2 1544.03 1598.99 91.27 o 0 6 2 1676.08 1978.76 91.27 o 2 6 2 1206.56 1390.72 73.00 o 4 6 2 38.42 102.16 32.84 o 6 6 2 430.98 467.09 40.14 o 8 6 2 15202.77 16076.85 556.90 o 10 6 2 12270.78 13351.10 501.40 o 12 6 2 1370.54 1175.24 91.25 o -13 7 2 1124.90 1047.42 94.89 o -11 7 2 3088.32 3005.02 171.61 o -9 7 2 7120.21 7880.66 405.73 o -7 7 2 4917.51 5261.10 233.83 o -5 7 2 1615.09 1598.86 83.96 o -3 7 2 42684.79 46423.59 1611.39 o -1 7 2 6858.49 7133.77 255.95 o 1 7 2 570.44 624.03 58.39 o 3 7 2 8142.35 9118.27 449.88 o 5 7 2 12326.24 14791.90 977.58 o 7 7 2 1402.14 1401.60 83.95 o 9 7 2 40.43 18.24 21.89 o 11 7 2 2778.71 2625.05 131.43 o -10 8 2 2763.97 2738.23 171.60 o -8 8 2 620.53 620.37 65.69 o -6 8 2 1758.60 1701.05 98.56 o -4 8 2 7927.65 8113.62 358.33 o -2 8 2 4398.78 4708.84 222.84 o 0 8 2 4822.71 5155.17 197.29 o 2 8 2 8784.03 9853.11 446.21 o 4 8 2 535.09 554.68 54.74 o 6 8 2 61.90 94.87 36.49 o 8 8 2 5067.52 4953.53 222.84 o 10 8 2 3124.93 3008.59 167.96 o -9 9 2 2124.79 1858.04 146.02 o -7 9 2 2898.70 2782.15 193.51 o -5 9 2 930.07 780.99 76.64 o -3 9 2 2988.35 3001.43 178.92 o -1 9 2 968.14 923.34 83.94 o 1 9 2 3918.46 4207.39 233.74 o 3 9 2 5090.72 5786.72 336.10 o 5 9 2 4009.35 4364.31 284.87 o 7 9 2 54.52 47.43 40.14 o 9 9 2 5650.98 5381.07 372.62 o -6 10 2 58.77 127.70 58.38 o -4 10 2 1489.96 1481.86 124.10 o -2 10 2 2224.53 2095.41 156.97 o 0 10 2 907.65 715.29 80.29 o 2 10 2 723.33 656.87 72.99 o 4 10 2 164.98 164.20 69.33 o 6 10 2 2277.08 2146.48 171.57 o -1 11 2 862.10 999.92 186.12 o -17 1 3 450.78 448.83 127.72 o -15 1 3 40.36 36.49 25.54 o -13 1 3 11.32 -14.59 14.59 o -11 1 3 770.36 660.57 29.20 o -9 1 3 10190.71 10127.05 238.07 o -7 1 3 73.79 76.62 10.95 o -5 1 3 4874.68 4545.25 117.11 o -3 1 3 17315.98 15885.19 492.36 o -1 1 3 2398.15 2286.26 69.50 o 1 1 3 1745.21 1692.12 47.51 o 3 1 3 34170.21 34121.80 743.00 o 5 1 3 9.00 14.59 14.59 o 7 1 3 3005.79 2995.53 94.98 o 9 1 3 10090.72 10243.19 333.14 o 11 1 3 522.86 445.20 21.90 o 13 1 3 35.71 -14.59 47.43 o 15 1 3 969.40 1186.07 200.72 o -16 2 3 942.03 912.36 94.89 o -14 2 3 2393.42 2387.66 102.22 o -12 2 3 166.90 145.95 21.89 o -10 2 3 2226.39 2041.10 91.28 o -8 2 3 6806.31 6504.80 146.34 o -6 2 3 546.92 656.94 21.90 o -4 2 3 7383.35 7169.63 201.60 o -2 2 3 7155.48 6739.39 190.77 o 0 2 3 370.53 423.37 18.25 o 2 2 3 42334.42 42256.20 1377.02 o 4 2 3 8750.18 8093.84 241.94 o 6 2 3 10134.10 10381.22 392.09 o 8 2 3 24198.08 24196.75 772.71 o 10 2 3 734.79 711.65 40.14 o 12 2 3 1623.83 1613.39 76.65 o 14 2 3 41.31 36.49 21.89 o -15 3 3 584.10 551.02 40.14 o -13 3 3 13.49 10.95 18.24 o -11 3 3 683.79 598.50 32.84 o -9 3 3 13276.13 13318.94 362.84 o -7 3 3 930.18 963.61 40.15 o -5 3 3 2422.09 2414.58 84.02 o -3 3 3 282.62 324.78 21.90 o -1 3 3 203.93 189.75 18.25 o 1 3 3 20162.04 19892.62 642.41 o 3 3 3 17858.62 16796.95 585.43 o 5 3 3 5421.30 5558.84 149.94 o 7 3 3 117.93 105.82 47.43 o 9 3 3 520.02 401.42 32.84 o 11 3 3 90.83 54.73 21.89 o 13 3 3 1987.63 1905.51 94.91 o 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