#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/29/2012954.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_2012954_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 103.855 _cell_angle_gamma 90.000 _cell_length_a 13.3957 _cell_length_b 8.5165 _cell_length_c 15.0937 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file sk1570IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' k0098 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 594.09 _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 76077.30 70540.66 3225.87 o 4 0 0 2485.33 2777.00 102.43 o 6 0 0 115237.35 113640.12 3855.26 o 8 0 0 14731.02 14783.12 468.40 o 10 0 0 13448.57 13780.43 456.31 o 12 0 0 9900.75 9874.84 501.15 o 14 0 0 7144.02 6781.68 477.90 o 16 0 0 7149.67 7315.26 546.08 o 1 1 0 51097.34 46720.46 2432.46 o 3 1 0 144216.72 139681.36 4144.66 o 5 1 0 54058.59 49066.69 1382.16 o 7 1 0 10243.82 9538.50 319.47 o 9 1 0 3572.53 3605.42 113.74 o 11 1 0 22834.24 24113.49 571.68 o 13 1 0 35989.36 38747.71 1168.96 o 15 1 0 8896.88 9447.00 512.19 o 0 2 0 130695.17 142229.11 6744.89 o 2 2 0 59872.97 55739.29 1834.55 o 4 2 0 2176.18 2161.19 79.62 o 6 2 0 41219.00 41068.19 1180.32 o 8 2 0 31502.29 31973.87 792.74 o 10 2 0 12174.88 12416.10 319.24 o 12 2 0 54497.63 57596.51 1681.82 o 14 2 0 10508.46 10476.09 523.80 o 16 2 0 6591.12 6415.62 341.26 o 1 3 0 185105.64 186365.22 7200.01 o 3 3 0 32554.37 31108.42 913.59 o 5 3 0 46540.09 46516.41 1797.57 o 7 3 0 23500.80 23100.19 618.76 o 9 3 0 16025.84 16336.71 342.49 o 11 3 0 9517.22 9315.95 284.72 o 13 3 0 13087.67 13343.39 581.14 o 15 3 0 15563.23 15865.15 900.39 o 0 4 0 93534.19 92520.50 3944.63 o 2 4 0 71221.73 69607.21 2113.22 o 4 4 0 88061.87 83167.32 3591.40 o 6 4 0 18842.14 18802.78 571.86 o 8 4 0 635.84 681.72 68.17 o 10 4 0 13700.80 13842.07 364.86 o 12 4 0 10426.12 10443.05 444.14 o 14 4 0 6716.71 6814.41 386.79 o 1 5 0 58682.54 61028.52 2138.90 o 3 5 0 28639.69 28406.81 884.12 o 5 5 0 4528.89 4505.41 159.28 o 7 5 0 32966.19 34270.33 757.23 o 9 5 0 18832.49 20585.71 536.62 o 11 5 0 15075.71 16463.32 501.65 o 13 5 0 13373.76 13466.65 740.55 o 15 5 0 6264.98 5277.58 386.72 o 0 6 0 4080.08 4629.83 318.51 o 2 6 0 35451.65 36065.98 988.42 o 4 6 0 33710.04 34484.46 1079.07 o 6 6 0 7271.67 7786.37 273.21 o 8 6 0 18020.57 18923.67 719.05 o 10 6 0 11738.90 11927.08 512.63 o 12 6 0 9867.34 10029.59 478.14 o 14 6 0 17728.93 17990.09 832.24 o 1 7 0 49425.99 52042.34 1809.27 o 3 7 0 21952.44 22815.84 754.43 o 5 7 0 23198.66 24290.53 834.45 o 7 7 0 1897.39 1875.25 136.38 o 9 7 0 12062.66 12986.59 592.37 o 11 7 0 11034.83 11033.90 694.60 o 13 7 0 692.40 658.95 181.78 o 0 8 0 10168.09 9818.18 899.81 o 2 8 0 37014.79 39244.74 1399.14 o 4 8 0 29523.57 32488.61 1419.02 o 6 8 0 5426.06 5345.99 329.86 o 8 8 0 9975.04 9483.93 592.03 o 10 8 0 4807.96 5196.68 307.02 o 1 9 0 8399.68 8070.04 352.85 o 3 9 0 10405.71 12059.04 455.49 o 5 9 0 1991.78 1988.84 181.84 o 7 9 0 9867.87 9949.54 774.11 o 9 9 0 10855.07 9631.78 910.81 o 0 10 0 2043.73 1545.61 215.93 o 2 10 0 8506.45 8023.32 512.13 o 4 10 0 16386.32 17463.52 900.53 o 6 10 0 2948.14 2375.62 284.17 o 1 11 0 14143.49 13556.69 1105.04 o -17 1 1 5.90 159.04 170.40 o -15 1 1 253.05 318.09 79.52 o -13 1 1 1595.43 1295.52 102.28 o -11 1 1 13009.70 13135.66 319.27 o -9 1 1 72.98 34.08 34.08 o -7 1 1 14.57 22.72 34.08 o -5 1 1 56184.69 54032.08 1455.25 o -3 1 1 1657.31 1626.92 56.89 o -1 1 1 3604.12 3404.36 125.66 o 1 1 1 1514.81 1411.63 56.92 o 3 1 1 2622.42 2402.11 79.69 o 5 1 1 3239.59 2788.14 102.42 o 7 1 1 16033.64 15071.67 468.85 o 9 1 1 551.20 590.81 56.81 o 11 1 1 205.00 147.68 56.80 o 13 1 1 12.53 -56.80 56.80 o 15 1 1 313.69 238.57 102.24 o -16 2 1 251.58 204.49 113.60 o -14 2 1 820.05 761.24 90.89 o -12 2 1 655.66 556.72 68.17 o -10 2 1 1254.81 1090.95 68.18 o -8 2 1 203.85 124.97 34.08 o -6 2 1 10063.51 10111.78 296.73 o -4 2 1 292.74 409.02 34.09 o -2 2 1 211.74 238.60 34.09 o 0 2 1 8613.56 8681.17 332.13 o 2 2 1 4810.76 4925.92 159.64 o 4 2 1 222.07 352.20 34.08 o 6 2 1 175.49 113.61 22.72 o 8 2 1 755.20 738.58 56.81 o 10 2 1 4740.49 4686.75 182.01 o 12 2 1 203.92 113.60 56.80 o 14 2 1 2443.19 2580.08 147.76 o 16 2 1 5.69 22.72 102.24 o -15 3 1 1569.51 1363.62 125.00 o -13 3 1 119.56 170.40 68.16 o -11 3 1 3214.13 3012.95 147.81 o -9 3 1 816.20 840.83 56.81 o -7 3 1 13046.94 12568.41 319.63 o -5 3 1 2004.39 1876.08 79.59 o -3 3 1 3395.82 3448.56 136.58 o -1 3 1 11013.98 10776.62 663.53 o 1 3 1 77103.20 76004.13 2594.57 o 3 3 1 3293.30 3755.37 125.18 o 5 3 1 7454.88 6860.97 193.75 o 7 3 1 24474.12 24203.52 538.62 o 9 3 1 500.16 454.46 68.17 o 11 3 1 0.11 -45.44 68.16 o 13 3 1 33.79 -22.72 68.16 o 15 3 1 1065.42 1079.41 113.62 o -14 4 1 449.30 397.63 90.89 o -12 4 1 294.01 340.82 68.16 o -10 4 1 1638.13 1443.33 79.55 o -8 4 1 7103.07 7024.67 204.93 o -6 4 1 502.95 477.20 45.45 o -4 4 1 15464.55 13995.64 445.94 o 0 4 1 8465.38 8224.74 285.19 o 2 4 1 1705.41 1466.57 79.58 o 4 4 1 13707.65 13617.33 365.57 o 6 4 1 12087.81 11784.94 330.85 o 8 4 1 2807.99 2853.74 113.69 o 10 4 1 150.45 136.32 56.80 o 12 4 1 1002.01 999.89 113.62 o 14 4 1 4980.21 4924.02 363.90 o -15 5 1 127.63 136.32 113.60 o -13 5 1 3739.19 4036.04 238.75 o -11 5 1 4509.20 4480.66 181.96 o -9 5 1 1677.19 1772.93 102.28 o -7 5 1 31.39 102.24 45.44 o -5 5 1 649.31 568.11 68.17 o -3 5 1 8869.21 8628.20 307.74 o -1 5 1 7200.24 6801.28 262.03 o 1 5 1 20489.48 20888.36 847.44 o 3 5 1 19264.31 18134.04 537.73 o 5 5 1 14822.70 13950.68 456.65 o 7 5 1 934.99 749.95 68.18 o 9 5 1 243.79 215.85 56.80 o 11 5 1 6506.00 6962.97 295.81 o 13 5 1 166.46 11.36 102.24 o -14 6 1 345.69 249.93 159.05 o -12 6 1 1497.59 1295.44 113.63 o -10 6 1 412.85 499.88 90.89 o -8 6 1 3011.24 2978.62 147.79 o -6 6 1 7750.38 8242.98 261.86 o -4 6 1 4415.84 3753.93 159.26 o -2 6 1 480.80 568.08 68.17 o 0 6 1 9083.90 9423.40 364.63 o 2 6 1 29413.08 30394.74 1112.56 o 4 6 1 3901.13 3628.14 170.60 o 6 6 1 92.13 136.32 68.16 o 8 6 1 54.82 34.08 56.80 o 10 6 1 56.95 45.44 79.52 o 12 6 1 804.26 670.34 136.34 o -13 7 1 8.29 193.12 193.12 o -11 7 1 152.35 45.44 102.24 o -9 7 1 592.62 522.62 102.25 o -7 7 1 4306.53 4344.15 204.70 o -5 7 1 1693.67 1795.66 159.11 o -3 7 1 1659.28 1659.30 102.29 o -1 7 1 77.18 136.32 79.52 o 1 7 1 4366.12 4299.46 170.61 o 3 7 1 1342.37 1568.24 136.37 o 5 7 1 2.51 56.80 68.16 o 7 7 1 892.91 659.01 102.26 o 9 7 1 46.86 170.40 102.24 o 11 7 1 608.90 658.95 90.89 o -10 8 1 2560.59 1989.03 227.32 o -8 8 1 11.04 -90.88 90.88 o -6 8 1 255.48 113.60 102.24 o -4 8 1 993.84 784.02 102.26 o -2 8 1 78.14 124.96 79.52 o 0 8 1 8258.46 8572.35 375.68 o 2 8 1 670.79 613.53 90.89 o 4 8 1 1250.01 1272.68 147.72 o 6 8 1 1581.75 1454.59 147.73 o 8 8 1 368.75 443.06 102.25 o 10 8 1 331.71 295.37 124.97 o -9 9 1 409.57 238.57 181.77 o -7 9 1 128.75 170.40 136.32 o -5 9 1 496.38 261.30 113.61 o -3 9 1 2676.44 2432.49 170.50 o -1 9 1 1303.23 1238.59 113.63 o 1 9 1 170.98 170.40 102.24 o 3 9 1 4495.14 4537.24 272.92 o 5 9 1 67.16 204.48 90.88 o 7 9 1 3402.56 3956.06 375.14 o 9 9 1 1388.23 1102.20 227.26 o -6 10 1 4295.67 4366.00 352.46 o -4 10 1 6361.81 6404.16 580.13 o -2 10 1 0.44 34.08 102.24 o 0 10 1 3589.51 3399.20 227.37 o 2 10 1 971.61 1068.04 159.07 o 4 10 1 776.77 908.93 159.06 o 6 10 1 1298.48 1147.64 238.62 o -1 11 1 211.73 45.44 170.40 o 1 11 1 379.21 136.33 181.77 o -16 0 2 159.85 45.44 113.60 o -14 0 2 17959.53 18367.24 1197.86 o -12 0 2 14432.20 14654.58 672.86 o -10 0 2 2602.66 2523.97 125.06 o -8 0 2 21163.27 21054.47 698.76 o -6 0 2 120761.04 113977.98 3750.23 o -4 0 2 289690.72 293446.03 8941.95 o -2 0 2 74107.13 71302.29 2208.04 o 2 0 2 118071.07 112952.51 5403.40 o 4 0 2 49792.35 46073.08 2144.30 o 6 0 2 50423.91 47683.35 2208.10 o 8 0 2 3726.59 3583.13 147.88 o 10 0 2 22716.33 22369.99 789.13 o 12 0 2 30614.53 33006.39 1728.74 o 14 0 2 1095.09 863.55 181.80 o 16 0 2 2188.83 1250.13 431.86 o -17 1 2 17948.92 17728.66 1083.10 o -15 1 2 2686.05 2705.23 215.96 o -13 1 2 2233.15 2148.19 113.66 o -11 1 2 35648.39 37302.13 826.39 o -9 1 2 26088.04 25872.69 619.02 o -7 1 2 59501.75 59229.94 1375.27 o -5 1 2 115235.20 111522.61 3016.74 o -3 1 2 25912.92 23463.84 720.18 o -1 1 2 185426.36 204385.70 11611.41 o 1 1 2 152110.47 156384.58 5037.88 o 3 1 2 8021.13 8032.98 239.96 o 5 1 2 15022.17 14149.86 469.37 o 7 1 2 138429.27 135327.84 3495.11 o 9 1 2 35341.76 35580.79 838.68 o 11 1 2 14031.71 13775.14 376.31 o 13 1 2 23909.99 24185.68 811.14 o 15 1 2 3234.56 2876.00 238.72 o -16 2 2 10568.91 10246.46 557.86 o -14 2 2 13486.95 13845.44 581.17 o -12 2 2 26398.88 27773.64 754.97 o -10 2 2 12463.04 12646.31 307.89 o -8 2 2 24480.43 24186.38 538.75 o -6 2 2 140011.59 135568.91 4421.12 o -4 2 2 29646.89 27046.44 913.50 o -2 2 2 56850.09 53297.55 1885.69 o 0 2 2 18262.18 16739.90 622.99 o 2 2 2 3018.96 3210.34 125.23 o 4 2 2 56333.78 52072.03 1532.91 o 6 2 2 32765.66 30297.62 875.19 o 8 2 2 40616.25 39421.16 944.36 o 10 2 2 38746.93 39419.70 1033.73 o 12 2 2 28941.72 29737.06 1041.20 o 14 2 2 21298.59 22187.87 1107.11 o 16 2 2 1594.56 1181.79 170.45 o -15 3 2 1572.41 1386.36 136.36 o -13 3 2 11223.33 11595.43 444.23 o -11 3 2 10026.08 10422.62 273.38 o -9 3 2 8991.77 9113.72 227.84 o -7 3 2 33107.34 32824.53 908.60 o -5 3 2 124782.52 120110.64 3729.85 o -3 3 2 79494.85 79162.11 2594.90 o -1 3 2 18049.66 16643.22 631.73 o 1 3 2 102160.76 101527.72 3213.36 o 3 3 2 20734.69 19205.96 585.48 o 5 3 2 13153.80 12153.71 376.95 o 7 3 2 40973.28 40049.64 864.13 o 9 3 2 21041.79 21066.64 571.53 o 11 3 2 27737.61 28110.39 926.72 o 13 3 2 6791.35 6337.23 341.32 o 15 3 2 1562.11 1363.61 136.36 o -16 4 2 5300.55 5185.58 363.90 o -14 4 2 3810.88 3569.95 181.91 o -12 4 2 1278.38 1227.23 90.91 o -10 4 2 13051.42 13019.65 342.02 o -8 4 2 46374.55 48478.21 1233.28 o -6 4 2 28133.01 28106.47 734.51 o -4 4 2 82049.23 82565.20 2514.08 o -2 4 2 118882.23 124593.38 4839.04 o 0 4 2 105337.23 111115.70 6271.79 o 2 4 2 37643.95 36376.73 1085.87 o 4 4 2 8785.23 8914.45 262.19 o 6 4 2 63672.78 64233.25 1566.95 o 8 4 2 28643.62 28321.05 653.03 o 10 4 2 8326.80 8401.79 296.00 o 12 4 2 12129.48 12246.36 580.99 o 14 4 2 4466.44 4059.26 341.11 o -15 5 2 10311.13 10472.99 535.03 o -13 5 2 10006.72 10485.64 489.56 o -11 5 2 12615.05 12921.88 433.01 o -9 5 2 6696.19 7033.20 216.23 o -7 5 2 35460.74 35942.33 1136.83 o -5 5 2 51643.04 51754.00 1838.04 o -3 5 2 31567.24 31286.72 1195.38 o -1 5 2 25379.17 25435.42 814.58 o 1 5 2 617.55 727.20 79.54 o 3 5 2 37971.15 38531.49 1105.51 o 5 5 2 27426.57 27473.78 745.01 o 7 5 2 5960.72 5701.15 193.45 o 9 5 2 36837.13 38466.44 883.10 o 11 5 2 17161.23 17895.40 889.64 o 13 5 2 11782.92 11661.76 706.08 o -14 6 2 2750.98 2466.45 238.69 o -12 6 2 8582.48 8171.84 375.59 o -10 6 2 26666.02 28628.52 1166.18 o -8 6 2 16951.31 17492.94 673.24 o -6 6 2 21400.55 21557.69 651.53 o -4 6 2 27373.03 29101.28 1031.15 o -2 6 2 17179.93 17421.83 571.21 o 0 6 2 17808.44 18146.57 674.21 o 2 6 2 15567.49 16737.49 593.69 o 4 6 2 6436.07 6533.27 239.02 o 6 6 2 9527.16 9818.23 341.70 o 8 6 2 36052.72 39734.90 1536.20 o 10 6 2 29452.69 30767.52 1212.40 o 12 6 2 7697.00 8067.35 455.14 o -13 7 2 5976.84 5811.90 443.57 o -11 7 2 204.50 249.92 113.60 o -9 7 2 21224.54 22787.49 924.74 o -7 7 2 19145.46 21026.28 730.55 o -5 7 2 13647.85 13248.83 638.50 o -3 7 2 82787.12 89488.68 2836.48 o -1 7 2 27022.97 28576.74 1156.35 o 1 7 2 11107.41 11213.92 421.66 o 3 7 2 28364.17 29814.83 1328.16 o 5 7 2 33198.92 36989.94 1180.29 o 7 7 2 10684.19 10569.57 432.81 o 9 7 2 4069.83 3854.53 284.26 o 11 7 2 10446.11 10326.13 523.71 o -10 8 2 10889.45 10907.94 637.63 o -8 8 2 7061.26 6781.25 398.23 o -6 8 2 11129.42 11344.50 569.50 o -4 8 2 24820.06 26655.67 1028.73 o -2 8 2 19360.06 20823.57 684.99 o 0 8 2 20505.17 20636.25 902.19 o 2 8 2 26752.37 28936.33 1223.79 o 4 8 2 7790.97 8137.81 466.64 o 6 8 2 2917.77 2819.14 193.25 o 8 8 2 16046.96 16404.68 1117.21 o 10 8 2 10763.94 11476.27 728.65 o -9 9 2 8573.58 8068.33 648.65 o -7 9 2 11521.83 10727.59 774.39 o -5 9 2 8141.08 8057.46 534.89 o -3 9 2 13872.00 14313.75 660.99 o -1 9 2 8426.92 8149.69 398.38 o 1 9 2 250.48 306.73 68.16 o 3 9 2 17817.86 19322.11 923.90 o 5 9 2 14407.40 14564.17 774.93 o 7 9 2 1730.67 1772.77 215.91 o 9 9 2 14726.07 13797.67 1446.99 o -6 10 2 2921.88 2489.28 306.90 o -4 10 2 7990.96 6804.62 432.40 o -2 10 2 10289.79 9654.41 500.94 o 0 10 2 7241.24 6462.43 364.08 o 2 10 2 6285.58 6165.26 386.75 o 4 10 2 3664.48 4365.48 363.79 o 6 10 2 8726.46 8000.07 1081.09 o -17 1 3 485.18 284.02 113.61 o -15 1 3 38.13 113.60 90.88 o -13 1 3 15.80 22.72 45.44 o -11 1 3 723.38 647.64 68.17 o -9 1 3 10480.18 10249.86 250.83 o -7 1 3 80.39 124.96 22.72 o -5 1 3 4886.44 4659.21 125.31 o -3 1 3 17514.28 16123.82 426.13 o -1 1 3 2385.31 2368.47 79.71 o 1 1 3 1618.33 1649.52 45.50 o 3 1 3 33943.70 31824.78 998.15 o 5 1 3 0.95 22.72 34.08 o 7 1 3 2798.56 2638.24 102.35 o 9 1 3 10446.59 10188.59 262.12 o 11 1 3 507.38 499.89 56.81 o 13 1 3 39.12 102.24 68.16 o 15 1 3 962.50 556.74 147.71 o -16 2 3 964.22 852.15 113.62 o -14 2 3 2418.40 2386.89 147.76 o -12 2 3 156.16 90.88 56.80 o -10 2 3 2084.64 2068.80 79.57 o -8 2 3 6674.89 6445.49 159.43 o -6 2 3 630.78 795.41 45.45 o -4 2 3 7159.54 7186.51 239.55 o -2 2 3 7289.30 6474.69 365.41 o 0 2 3 408.01 488.62 45.45 o 2 2 3 42075.42 39585.89 1352.57 o 4 2 3 8392.13 7243.67 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