#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/40/2204026.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_2204026_Fobs loop_ _publ_author_name 'Olmstead, Marilyn M.' 'Sheffrin, Meera' 'Jiang, Feilong' _publ_section_title ; Di-\m-bromo-bis[(methyl isocyanide-\kC)(triphenylphosphine-\kP)silver(I)] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1142 _journal_page_last m1143 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 83.301 _cell_angle_beta 79.651 _cell_angle_gamma 65.499 _cell_length_a 8.3490 _cell_length_b 9.2120 _cell_length_c 13.8990 _exptl_crystal_F_000 484.00 _reflns_d_resolution_high 0.7108 _[local]_cod_data_source_file fl6110Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mn956 in P-1; Feilong's [(MeNC)(PPh3)AgBr]2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.92 _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' 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 1 0 0 12923.59 13791.86 55.40 o 2 0 0 1122.31 1360.43 25.31 o 3 0 0 207.21 318.15 17.14 o 4 0 0 95.77 61.41 14.25 o 5 0 0 5110.19 4899.35 76.72 o 6 0 0 1916.32 2123.28 53.66 o 7 0 0 52.47 40.81 17.99 o 8 0 0 331.65 276.53 28.50 o 9 0 0 2.97 17.78 23.43 o 10 0 0 102.54 173.86 30.28 o -10 1 0 104.49 153.78 31.50 o -9 1 0 426.16 443.90 36.46 o -8 1 0 1103.98 1079.68 47.50 o -7 1 0 816.27 828.97 38.86 o -6 1 0 7.38 -3.99 17.45 o -5 1 0 6.54 22.60 17.25 o -4 1 0 1525.38 1534.65 57.84 o -3 1 0 1968.91 1628.96 36.94 o -2 1 0 1758.00 1676.04 31.09 o -1 1 0 4663.87 4430.30 39.26 o 0 1 0 9392.81 8531.66 39.46 o 1 1 0 1153.29 1159.19 16.25 o 2 1 0 4511.35 5410.94 46.39 o 3 1 0 318.86 252.55 15.15 o 4 1 0 4545.89 4558.60 62.96 o 5 1 0 12893.31 12400.00 116.70 o 6 1 0 4939.26 5553.71 82.06 o 7 1 0 506.50 522.96 29.64 o 8 1 0 8.73 28.24 20.01 o 9 1 0 71.57 72.46 22.91 o 10 1 0 141.13 221.84 31.46 o -9 2 0 300.64 308.05 35.30 o -8 2 0 1732.81 1752.73 59.53 o -7 2 0 1755.23 1745.61 55.52 o -6 2 0 1394.82 1700.59 54.24 o -5 2 0 1555.64 1539.27 49.56 o -4 2 0 3092.58 2936.34 84.89 o -3 2 0 8065.91 7478.94 84.06 o -2 2 0 3493.22 3493.72 50.04 o -1 2 0 918.58 1187.57 25.74 o 0 2 0 225.21 353.84 13.26 o 1 2 0 4200.51 4446.52 39.33 o 2 2 0 11183.29 10783.32 68.79 o 3 2 0 734.40 614.19 21.15 o 4 2 0 621.01 540.86 23.47 o 5 2 0 3357.16 2841.94 55.92 o 6 2 0 1719.97 1706.28 44.82 o 7 2 0 3.64 17.40 14.75 o 8 2 0 141.21 125.24 21.20 o 9 2 0 54.95 48.63 20.86 o 10 2 0 770.88 755.49 45.84 o 11 2 0 608.15 579.80 48.66 o -9 3 0 35.46 58.87 28.28 o -8 3 0 135.10 156.84 29.77 o -7 3 0 95.72 91.30 25.43 o -6 3 0 245.10 270.29 30.42 o -5 3 0 5.40 -9.56 18.58 o -4 3 0 1497.78 1441.27 47.49 o -3 3 0 5472.46 5213.99 77.33 o -2 3 0 3372.00 3452.53 56.54 o -1 3 0 4006.98 4447.70 56.77 o 0 3 0 1563.22 1755.61 32.82 o 1 3 0 5738.07 5856.13 55.08 o 2 3 0 18777.56 18428.56 101.13 o 3 3 0 2490.91 2229.07 39.88 o 4 3 0 233.82 315.20 19.84 o 5 3 0 102.90 73.01 15.96 o 6 3 0 937.61 997.01 34.73 o 7 3 0 3430.61 3354.49 64.22 o 8 3 0 626.83 609.90 32.22 o 9 3 0 190.06 160.08 25.96 o 10 3 0 699.94 677.20 44.05 o 11 3 0 373.55 333.28 41.41 o -8 4 0 7.33 -4.20 26.83 o -7 4 0 977.89 1011.78 49.46 o -6 4 0 3321.62 3948.54 88.20 o -5 4 0 798.31 842.98 43.85 o -4 4 0 39.18 53.56 19.70 o -3 4 0 657.63 672.86 33.65 o -2 4 0 20.08 35.19 13.86 o -1 4 0 15.93 8.29 12.52 o 0 4 0 44.98 28.33 11.17 o 1 4 0 3787.93 3824.52 53.10 o 2 4 0 5398.21 5141.94 61.39 o 3 4 0 183.92 336.41 19.31 o 4 4 0 328.63 394.15 23.05 o 5 4 0 557.90 613.40 29.64 o 6 4 0 4865.53 5050.87 75.09 o 7 4 0 6156.95 5751.91 83.81 o 8 4 0 1667.84 1425.74 47.59 o 9 4 0 23.93 -6.33 18.83 o 10 4 0 30.66 16.95 23.43 o 11 4 0 108.20 160.74 31.78 o -7 5 0 1378.53 1396.81 60.60 o -6 5 0 2403.88 2862.01 81.14 o -5 5 0 1184.66 1087.73 54.28 o -4 5 0 502.93 506.26 35.44 o -3 5 0 10.36 27.56 18.63 o -2 5 0 1341.11 1309.47 45.87 o -1 5 0 4905.32 4649.40 75.40 o 0 5 0 3888.31 4021.74 65.96 o 1 5 0 58.59 114.12 14.98 o 2 5 0 1013.09 912.25 31.64 o 3 5 0 161.40 179.17 18.07 o 4 5 0 24.14 23.65 15.14 o 5 5 0 294.92 258.23 23.76 o 6 5 0 327.26 388.91 25.92 o 7 5 0 1856.17 1749.39 48.95 o 8 5 0 258.80 239.21 24.76 o 9 5 0 11.15 -8.01 19.94 o 10 5 0 264.17 233.22 31.55 o 11 5 0 735.40 697.07 48.23 o -7 6 0 212.78 221.24 37.33 o -6 6 0 393.66 477.34 42.36 o -5 6 0 9.28 -27.25 27.25 o -4 6 0 282.31 262.08 34.01 o -3 6 0 137.82 159.33 26.48 o -2 6 0 3934.77 3940.77 81.67 o -1 6 0 5313.40 5295.95 88.69 o 0 6 0 5867.61 6152.96 90.89 o 1 6 0 928.16 1032.92 38.57 o 2 6 0 170.69 192.87 21.40 o 3 6 0 2684.09 2689.26 57.66 o 4 6 0 2946.15 2742.61 60.75 o 5 6 0 3593.83 3209.75 68.98 o 6 6 0 46.70 85.96 18.54 o 7 6 0 9.64 24.18 17.12 o 8 6 0 515.33 500.50 31.58 o 9 6 0 280.02 254.02 28.34 o 10 6 0 83.39 81.35 28.49 o 11 6 0 136.87 146.66 32.70 o -6 7 0 102.19 106.64 38.89 o -5 7 0 869.01 777.28 52.23 o -4 7 0 1251.09 1122.81 57.24 o -3 7 0 14.30 20.12 22.94 o -2 7 0 475.21 496.64 37.02 o -1 7 0 2717.27 2620.98 70.01 o 0 7 0 39.06 32.43 19.44 o 1 7 0 1620.32 1717.01 53.53 o 2 7 0 50.95 68.14 19.93 o 3 7 0 1684.92 1692.65 52.33 o 4 7 0 6353.26 6233.60 97.73 o 5 7 0 2451.44 2305.21 64.29 o 6 7 0 762.68 958.52 39.88 o 7 7 0 238.24 246.89 25.84 o 8 7 0 833.00 779.66 39.42 o 9 7 0 1874.67 1742.98 59.53 o 10 7 0 286.35 315.64 35.23 o 11 7 0 1.25 9.41 28.01 o -5 8 0 1362.50 1369.08 71.19 o -4 8 0 1247.78 1047.04 59.50 o -3 8 0 376.36 350.91 39.20 o -2 8 0 82.82 43.59 24.48 o -1 8 0 247.44 261.89 31.76 o 0 8 0 2155.34 2141.36 66.19 o 1 8 0 1921.92 1998.13 63.43 o 2 8 0 3380.53 3741.35 82.30 o 3 8 0 252.12 192.63 27.70 o 4 8 0 1104.69 1063.00 47.92 o 5 8 0 0.36 14.09 19.27 o 6 8 0 16.48 40.43 18.70 o 7 8 0 615.60 568.95 34.89 o 8 8 0 189.86 233.31 28.44 o 9 8 0 784.29 835.51 43.96 o 10 8 0 664.35 663.12 44.95 o 11 8 0 262.32 253.04 37.32 o -4 9 0 128.82 85.70 37.27 o -3 9 0 101.17 100.05 31.47 o -2 9 0 50.83 7.08 28.48 o -1 9 0 112.11 98.00 28.28 o 0 9 0 2073.87 1972.51 68.19 o 1 9 0 4010.59 4159.99 93.80 o 2 9 0 1386.94 1446.60 57.64 o 3 9 0 3.78 -13.29 22.79 o 4 9 0 168.62 174.24 29.84 o 5 9 0 508.51 481.66 38.82 o 6 9 0 1956.02 1817.41 58.33 o 7 9 0 2526.96 2346.13 65.87 o 8 9 0 25.07 21.36 22.93 o 9 9 0 508.50 554.95 40.00 o 10 9 0 123.18 103.42 32.38 o -3 10 0 92.71 103.10 39.51 o -2 10 0 154.23 168.29 35.78 o -1 10 0 110.30 76.92 34.96 o 0 10 0 14.27 51.28 27.77 o 1 10 0 39.07 38.03 29.20 o 2 10 0 0.31 -17.26 25.83 o 3 10 0 56.59 60.21 29.60 o 4 10 0 75.38 48.14 29.79 o 5 10 0 1708.97 2135.62 74.11 o 6 10 0 2516.10 2485.16 71.42 o 7 10 0 891.70 833.27 46.05 o 8 10 0 7.41 33.19 24.45 o 9 10 0 6.13 30.04 25.75 o 10 10 0 60.39 119.08 33.05 o -1 11 0 257.66 346.66 45.56 o 0 11 0 138.13 80.47 36.35 o 1 11 0 238.03 229.45 38.44 o 2 11 0 625.68 690.95 49.09 o 3 11 0 283.91 312.02 38.19 o 4 11 0 4.31 -31.65 31.65 o 5 11 0 475.15 601.99 49.15 o 6 11 0 184.40 258.18 32.86 o 7 11 0 7.33 -22.41 24.99 o 8 11 0 12.83 30.22 26.08 o 9 11 0 1.36 -23.64 27.44 o 1 12 0 5.45 -33.18 34.71 o 2 12 0 410.33 425.52 49.14 o 3 12 0 882.11 934.19 61.85 o 4 12 0 436.20 383.19 45.91 o 5 12 0 33.19 22.79 35.42 o 6 12 0 99.62 72.69 28.32 o 7 12 0 107.81 73.76 31.22 o 8 12 0 421.44 443.33 44.92 o -7 -12 1 137.19 146.39 31.21 o -6 -12 1 5.80 32.04 27.26 o -5 -12 1 805.61 1011.41 65.46 o -4 -12 1 1410.14 1429.11 73.29 o -3 -12 1 1378.17 1397.82 73.74 o -2 -12 1 228.61 226.58 44.71 o -1 -12 1 4.38 6.08 33.45 o -9 -11 1 18.93 -27.70 27.70 o -8 -11 1 203.84 169.60 32.93 o -7 -11 1 47.74 40.98 26.98 o -6 -11 1 4.88 1.99 23.58 o -5 -11 1 215.76 212.29 38.44 o -4 -11 1 575.32 574.20 49.21 o -3 -11 1 821.21 718.12 54.26 o -2 -11 1 7.61 29.56 28.69 o -1 -11 1 2.28 15.45 28.90 o 0 -11 1 98.52 108.50 35.11 o 1 -11 1 1242.12 1295.35 69.76 o -10 -10 1 546.85 545.13 47.52 o -9 -10 1 137.09 58.15 31.75 o -8 -10 1 57.65 47.10 24.01 o -7 -10 1 869.10 837.14 46.58 o -6 -10 1 1211.50 1273.50 53.32 o -5 -10 1 376.82 537.99 46.34 o -4 -10 1 36.25 -2.16 27.59 o -3 -10 1 2.94 21.64 26.31 o -2 -10 1 164.29 177.94 31.73 o -1 -10 1 189.53 166.89 33.25 o 0 -10 1 2.34 -21.10 28.88 o 1 -10 1 625.98 593.73 48.66 o 2 -10 1 606.70 647.58 54.32 o 3 -10 1 161.94 147.48 39.14 o -10 -9 1 23.23 27.05 28.29 o -9 -9 1 19.50 73.46 25.13 o -8 -9 1 0.37 64.60 22.11 o -7 -9 1 1153.36 1082.98 47.34 o -6 -9 1 3302.19 3164.94 74.51 o -5 -9 1 1307.37 1217.96 55.48 o -4 -9 1 148.50 134.62 28.75 o -3 -9 1 8.26 7.61 21.28 o -2 -9 1 288.79 308.24 34.01 o -1 -9 1 1017.19 1117.85 53.37 o 0 -9 1 623.87 589.24 44.41 o 1 -9 1 3.72 48.35 23.64 o 2 -9 1 27.44 16.67 28.56 o 3 -9 1 223.54 238.28 39.64 o 4 -9 1 137.15 116.58 38.86 o -11 -8 1 282.35 296.27 38.83 o -10 -8 1 1626.45 1563.28 63.69 o -9 -8 1 843.59 816.29 44.68 o -8 -8 1 12.67 18.17 20.62 o -7 -8 1 305.54 267.25 28.26 o -6 -8 1 1246.41 1262.02 46.82 o -5 -8 1 0.61 28.37 21.42 o -4 -8 1 20.23 3.41 21.05 o -3 -8 1 84.22 73.20 26.56 o -2 -8 1 1264.82 1195.81 50.13 o -1 -8 1 1806.44 1972.18 63.64 o 0 -8 1 316.19 318.44 32.27 o 1 -8 1 325.03 297.58 33.44 o 2 -8 1 438.28 398.39 38.63 o 3 -8 1 770.71 690.15 47.78 o 4 -8 1 697.15 625.63 48.12 o 5 -8 1 166.28 193.39 41.29 o -11 -7 1 618.66 590.35 47.22 o -10 -7 1 1167.79 1159.48 54.68 o -9 -7 1 1004.39 1054.24 48.32 o -8 -7 1 101.32 39.93 22.09 o -7 -7 1 61.26 62.52 17.90 o -6 -7 1 10.50 19.16 17.89 o -5 -7 1 4332.68 4089.29 82.83 o -4 -7 1 3045.10 2961.29 69.36 o -3 -7 1 372.76 350.40 29.18 o -2 -7 1 194.17 173.43 23.60 o -1 -7 1 1641.09 1793.20 54.54 o 0 -7 1 472.14 535.12 35.71 o 1 -7 1 20.68 -10.19 20.29 o 2 -7 1 155.35 143.96 26.74 o 3 -7 1 1510.07 1471.02 59.29 o 4 -7 1 646.91 596.77 44.98 o 5 -7 1 287.43 293.98 38.96 o 6 -7 1 236.76 296.60 45.71 o -11 -6 1 32.29 -27.44 29.82 o -10 -6 1 862.98 809.17 48.14 o -9 -6 1 131.22 169.24 26.12 o -8 -6 1 1.36 28.95 17.25 o -7 -6 1 98.26 110.32 20.14 o -6 -6 1 138.75 162.36 22.64 o -5 -6 1 7884.65 6996.64 100.64 o -4 -6 1 4760.57 4517.23 77.86 o -3 -6 1 1595.27 1567.17 46.08 o -2 -6 1 5.60 9.29 16.16 o -1 -6 1 52.61 19.49 17.24 o 0 -6 1 4062.11 4258.49 76.77 o 1 -6 1 3815.32 3519.09 73.62 o 2 -6 1 1320.93 1239.36 49.29 o 3 -6 1 12.96 -8.92 20.20 o 4 -6 1 503.19 463.48 40.44 o 5 -6 1 234.33 187.43 32.63 o 6 -6 1 19.79 41.28 28.78 o 7 -6 1 9.44 -7.13 27.86 o -11 -5 1 182.58 167.04 34.26 o -10 -5 1 24.34 49.46 24.41 o -9 -5 1 59.98 70.70 22.43 o -8 -5 1 388.14 377.69 29.86 o -7 -5 1 1469.79 1484.74 45.02 o -6 -5 1 442.48 486.03 27.79 o -5 -5 1 4323.58 3788.85 70.13 o -4 -5 1 955.76 843.08 33.68 o -3 -5 1 199.82 222.28 19.08 o -2 -5 1 645.85 599.25 26.26 o -1 -5 1 827.07 892.41 32.10 o 0 -5 1 9361.40 9501.15 101.34 o 1 -5 1 12844.47 12452.29 123.46 o 2 -5 1 3169.13 3213.60 68.50 o 3 -5 1 3.26 -6.20 18.21 o 4 -5 1 166.21 173.59 28.18 o 5 -5 1 518.18 513.99 40.21 o 6 -5 1 1043.26 1372.97 58.66 o 7 -5 1 276.37 249.15 34.11 o -11 -4 1 162.59 212.23 33.34 o -10 -4 1 83.36 56.77 26.65 o -9 -4 1 180.09 158.56 25.60 o -8 -4 1 2017.23 1851.32 53.14 o -7 -4 1 1029.25 997.35 37.02 o -6 -4 1 1294.30 1456.03 42.71 o -5 -4 1 1189.47 1296.00 41.13 o -4 -4 1 171.63 201.19 18.92 o -3 -4 1 9280.96 9164.55 87.57 o -2 -4 1 2530.07 2088.93 40.65 o -1 -4 1 21.06 48.75 11.81 o 0 -4 1 3115.59 2771.34 48.65 o 1 -4 1 3792.61 3635.57 60.00 o 2 -4 1 383.93 451.40 26.45 o 3 -4 1 14.67 1.30 17.30 o 4 -4 1 27.11 30.99 20.54 o 5 -4 1 2213.78 2079.81 65.26 o 6 -4 1 3195.42 3646.85 86.30 o 7 -4 1 979.87 994.92 50.65 o 8 -4 1 96.89 49.21 30.05 o -11 -3 1 31.41 27.43 29.96 o -10 -3 1 208.76 160.54 31.20 o -9 -3 1 15.96 12.70 20.96 o -8 -3 1 1222.86 1131.86 43.41 o -7 -3 1 1807.16 1812.53 48.03 o -6 -3 1 1677.87 1874.30 46.20 o -5 -3 1 14.98 9.57 13.16 o -4 -3 1 1499.05 1507.77 38.51 o -3 -3 1 17905.08 17035.69 110.51 o -2 -3 1 3066.60 2619.25 39.92 o -1 -3 1 8470.77 8996.97 70.39 o 0 -3 1 132.42 198.94 13.69 o 1 -3 1 228.52 233.00 16.36 o 2 -3 1 6377.11 6351.21 76.60 o 3 -3 1 5903.04 5627.21 80.69 o 4 -3 1 55.97 59.03 18.33 o 5 -3 1 1019.71 926.76 43.69 o 6 -3 1 1358.93 1525.37 55.10 o 7 -3 1 714.84 727.78 41.64 o 8 -3 1 35.41 49.43 23.63 o 9 -3 1 1.29 -11.41 30.11 o -11 -2 1 1349.77 1325.98 64.15 o -10 -2 1 1513.48 1484.07 59.94 o -9 -2 1 638.65 535.27 35.96 o -8 -2 1 178.24 142.06 22.33 o -7 -2 1 337.82 334.10 24.79 o -6 -2 1 34.83 21.79 15.98 o -5 -2 1 2526.64 2335.58 51.61 o -4 -2 1 66.06 102.27 14.43 o -3 -2 1 3620.48 3443.73 47.80 o -2 -2 1 3214.73 2878.63 37.57 o -1 -2 1 12068.04 11859.73 67.86 o 0 -2 1 55.96 17.57 7.99 o 1 -2 1 2311.60 2345.89 35.83 o 2 -2 1 13620.82 13356.50 98.01 o 3 -2 1 7242.26 6779.00 80.50 o 4 -2 1 1214.68 1296.84 58.39 o 5 -2 1 37.08 21.41 18.13 o 6 -2 1 24.70 7.47 19.54 o 7 -2 1 1392.01 1534.59 53.01 o 8 -2 1 2123.20 2101.14 64.62 o 9 -2 1 204.52 237.52 32.28 o -10 -1 1 613.43 604.27 43.69 o -9 -1 1 81.29 109.73 24.50 o -8 -1 1 4.78 -15.59 17.08 o -7 -1 1 467.52 463.63 28.13 o -6 -1 1 3922.02 4474.18 74.16 o -5 -1 1 6218.59 5635.57 79.54 o -4 -1 1 2499.05 2454.90 47.25 o -3 -1 1 43.84 101.30 11.99 o -2 -1 1 10.05 38.19 8.16 o -1 -1 1 102.94 82.87 7.11 o 0 -1 1 22.02 25.91 4.80 o 1 -1 1 2128.39 2303.22 29.12 o 2 -1 1 3543.11 3319.00 43.14 o 3 -1 1 3722.89 3391.65 52.36 o 4 -1 1 1177.35 1320.25 54.00 o 5 -1 1 456.28 501.04 30.16 o 6 -1 1 999.60 1211.94 44.13 o 7 -1 1 2501.02 2367.99 60.29 o 8 -1 1 2301.00 2178.70 63.53 o 9 -1 1 586.27 482.90 39.02 o 10 -1 1 85.44 67.31 32.22 o -10 0 1 2.91 2.18 25.03 o -9 0 1 172.98 154.73 28.95 o -8 0 1 129.54 152.61 24.22 o -7 0 1 656.39 653.46 33.34 o -6 0 1 4897.02 5522.35 85.07 o -5 0 1 5658.14 5157.31 78.77 o -4 0 1 2852.07 2900.97 53.11 o -3 0 1 48.42 13.63 9.92 o -2 0 1 965.10 1089.52 23.75 o -1 0 1 2288.85 2434.27 25.90 o 0 0 1 8663.22 8082.44 30.29 o 1 0 1 9568.01 10023.72 47.48 o 2 0 1 137.02 94.70 9.62 o 3 0 1 624.32 801.09 24.62 o 4 0 1 1219.82 1190.42 34.95 o 5 0 1 418.51 343.12 25.38 o 6 0 1 77.33 83.32 20.22 o 7 0 1 1024.39 1011.57 40.34 o 8 0 1 731.45 728.13 38.78 o 9 0 1 38.26 41.03 26.17 o 10 0 1 4.26 -4.33 26.85 o -10 1 1 491.71 492.34 44.08 o -9 1 1 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