#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/23/2202391.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_2202391_Fobs loop_ _publ_author_name 'N\"ather, Christian' 'Steinhoff, Tobias' 'Je\&s, Inke' _publ_section_title ; Di-\m-iodo-bis[(acetonitrile-\kN)(triphenylphosphite-\kP)copper(I)] ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1041 _journal_page_last m1043 _journal_volume 59 _journal_year 2003 _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 9.0239 _cell_length_b 30.1204 _cell_length_c 8.4220 _exptl_crystal_F_000 1064.00 _reflns_d_resolution_high 0.8125 _[local]_cod_data_source_file bt6362Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cu2I2(TPP)2(Acetonitril)2 bei 180 K in P2(1)/c (TS25)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 275.39 _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 31800.13 30056.34 176.50 o 3 0 0 22340.23 22265.15 123.22 o 4 0 0 2120.35 1894.94 39.66 o 5 0 0 354.73 266.30 26.26 o 6 0 0 5604.45 5283.73 100.17 o 7 0 0 7270.87 7610.56 72.95 o 8 0 0 3420.16 3389.51 80.43 o 9 0 0 2946.66 3091.03 65.77 o 10 0 0 2114.44 1962.76 63.17 o 1 1 0 2885.34 2358.22 50.98 o 2 1 0 4698.17 4208.54 49.51 o 3 1 0 13.65 39.42 20.34 o 4 1 0 113.03 101.78 18.59 o 5 1 0 889.31 959.12 21.33 o 6 1 0 97.65 121.01 17.12 o 7 1 0 3.25 -20.12 22.64 o 8 1 0 0.72 5.93 22.61 o 9 1 0 9.20 35.08 26.97 o 10 1 0 64.72 60.04 36.90 o 1 2 0 29384.51 28431.49 166.70 o 2 2 0 61881.33 64967.89 375.20 o 3 2 0 16455.78 16504.69 73.77 o 4 2 0 2803.09 2713.71 31.19 o 5 2 0 2880.68 2852.37 33.23 o 6 2 0 3511.60 3395.46 30.79 o 7 2 0 2697.05 2911.20 31.69 o 8 2 0 7260.37 7246.21 53.42 o 9 2 0 5638.69 5813.80 135.97 o 10 2 0 1605.19 1564.38 59.46 o 1 3 0 6350.79 5605.35 68.32 o 2 3 0 780.54 633.29 27.59 o 3 3 0 1083.16 924.10 26.32 o 4 3 0 1472.33 1400.17 25.86 o 5 3 0 8.44 28.34 16.14 o 6 3 0 33.24 55.54 17.80 o 7 3 0 55.36 66.31 22.45 o 8 3 0 2.40 17.56 35.50 o 9 3 0 19.66 61.93 25.41 o 10 3 0 7.47 60.35 35.97 o 0 4 0 1321.42 1128.63 59.21 o 1 4 0 12808.09 11507.27 134.23 o 2 4 0 7856.60 7423.19 59.28 o 3 4 0 13657.52 13746.55 103.57 o 4 4 0 2321.10 2256.13 33.99 o 5 4 0 1261.70 1191.02 23.74 o 6 4 0 4238.50 3857.23 56.30 o 7 4 0 1753.81 1776.59 28.44 o 8 4 0 6855.78 6713.99 109.04 o 9 4 0 2998.02 3025.56 41.97 o 10 4 0 1142.82 1129.98 56.12 o 1 5 0 6611.30 5893.97 81.70 o 2 5 0 11350.12 10674.72 69.23 o 3 5 0 9998.42 9800.12 56.13 o 4 5 0 936.73 919.93 23.72 o 5 5 0 891.03 883.70 22.17 o 6 5 0 2786.45 2723.31 29.93 o 7 5 0 4189.05 4402.15 59.62 o 8 5 0 248.28 295.60 24.09 o 9 5 0 44.61 18.01 29.25 o 10 5 0 187.14 183.26 33.64 o 0 6 0 13355.42 11913.06 332.13 o 1 6 0 19707.33 18701.76 179.69 o 2 6 0 5162.59 4794.06 46.85 o 3 6 0 4004.82 3695.84 36.80 o 4 6 0 4471.94 4313.58 35.72 o 5 6 0 3294.04 3082.38 28.92 o 6 6 0 4909.77 4987.09 36.10 o 7 6 0 1749.29 1804.59 31.62 o 8 6 0 1142.21 1103.87 26.48 o 9 6 0 1101.38 1037.79 37.99 o 10 6 0 1038.40 1035.61 38.54 o 1 7 0 199.87 207.73 23.83 o 2 7 0 2983.78 2740.66 34.11 o 3 7 0 10601.10 10742.23 77.95 o 4 7 0 15.84 57.61 17.52 o 5 7 0 865.84 783.53 21.35 o 6 7 0 5378.36 5424.23 62.67 o 7 7 0 6040.51 6219.15 53.42 o 8 7 0 3193.63 3151.76 101.92 o 9 7 0 138.17 122.61 29.08 o 10 7 0 172.24 152.58 36.32 o 0 8 0 2961.13 2814.40 61.47 o 1 8 0 7621.58 7112.70 101.53 o 2 8 0 5447.31 5227.03 54.69 o 3 8 0 1089.47 917.82 24.79 o 4 8 0 6486.43 6487.87 126.43 o 5 8 0 5762.10 5656.28 43.47 o 6 8 0 1800.32 1757.52 27.58 o 7 8 0 641.76 599.41 25.04 o 8 8 0 292.45 301.24 23.57 o 9 8 0 1.17 2.49 32.15 o 10 8 0 8.21 3.27 30.29 o 1 9 0 7516.37 7100.86 104.62 o 2 9 0 4249.82 3911.95 35.63 o 3 9 0 2666.08 2456.93 36.93 o 4 9 0 1157.31 1279.65 25.23 o 5 9 0 2014.81 2055.48 45.32 o 6 9 0 1793.09 1765.91 27.32 o 7 9 0 150.18 176.50 22.38 o 8 9 0 1663.22 1702.59 29.25 o 9 9 0 8.73 19.52 31.61 o 0 10 0 12519.28 12207.89 125.36 o 1 10 0 1500.45 1373.53 26.10 o 2 10 0 3.70 6.17 16.57 o 3 10 0 3700.04 3680.19 35.14 o 4 10 0 3331.27 3490.19 33.05 o 5 10 0 360.00 293.08 19.65 o 6 10 0 386.03 457.86 22.71 o 7 10 0 55.83 30.90 20.52 o 8 10 0 1070.70 1124.63 33.60 o 9 10 0 1351.77 1342.75 31.06 o 1 11 0 5.50 23.54 16.61 o 2 11 0 1469.20 1298.35 27.65 o 3 11 0 789.83 673.35 20.02 o 4 11 0 4018.95 4041.53 57.93 o 5 11 0 713.71 668.01 27.48 o 6 11 0 1.27 27.75 29.37 o 7 11 0 154.79 141.72 20.42 o 8 11 0 1.34 28.19 25.84 o 9 11 0 140.59 181.21 31.26 o 0 12 0 35185.69 35144.51 305.86 o 1 12 0 8308.13 7674.43 111.24 o 2 12 0 5493.04 5409.50 87.85 o 3 12 0 561.57 627.90 19.37 o 4 12 0 985.17 896.90 26.25 o 5 12 0 376.37 363.05 19.52 o 6 12 0 579.46 615.63 37.67 o 7 12 0 108.29 128.74 22.07 o 8 12 0 1074.61 1199.88 41.88 o 9 12 0 1697.70 1607.61 50.54 o 1 13 0 29.14 10.90 21.47 o 2 13 0 238.13 253.27 17.05 o 3 13 0 22.28 38.36 15.85 o 4 13 0 1797.31 1894.55 41.86 o 5 13 0 113.48 125.26 18.18 o 6 13 0 917.40 884.54 30.16 o 7 13 0 366.12 367.30 21.57 o 8 13 0 409.03 391.80 29.61 o 9 13 0 204.43 162.14 28.26 o 0 14 0 29198.61 28315.40 485.91 o 1 14 0 22358.16 21453.70 270.58 o 2 14 0 12507.93 12213.81 151.04 o 3 14 0 4410.65 4493.59 66.49 o 4 14 0 6.16 17.88 13.82 o 5 14 0 921.23 912.84 22.80 o 6 14 0 145.86 183.78 19.47 o 7 14 0 424.05 525.58 42.44 o 8 14 0 2126.80 2205.62 62.47 o 9 14 0 1715.52 1766.74 74.37 o 1 15 0 906.08 786.43 28.02 o 2 15 0 1671.16 1524.54 51.77 o 3 15 0 1487.82 1394.73 21.33 o 4 15 0 1168.82 1128.22 20.57 o 5 15 0 23.27 50.93 18.08 o 6 15 0 870.42 902.93 22.12 o 7 15 0 27.22 49.71 19.06 o 8 15 0 71.58 50.02 26.72 o 9 15 0 9.81 -32.54 32.54 o 0 16 0 44714.32 46882.40 682.76 o 1 16 0 25169.77 25594.57 399.86 o 2 16 0 13928.35 13816.70 224.81 o 3 16 0 8585.17 8531.57 45.76 o 4 16 0 3559.93 3662.77 69.61 o 5 16 0 173.75 181.04 21.88 o 6 16 0 1281.24 1376.89 24.61 o 7 16 0 1301.81 1297.02 33.00 o 8 16 0 2766.88 2600.10 44.18 o 9 16 0 2098.67 2078.78 79.06 o 1 17 0 472.17 427.63 79.13 o 2 17 0 4995.19 4868.98 83.00 o 3 17 0 3636.89 3416.43 41.26 o 4 17 0 1240.59 1314.51 23.41 o 5 17 0 60.14 77.07 20.29 o 6 17 0 92.57 132.22 23.48 o 7 17 0 419.11 450.85 27.29 o 8 17 0 222.42 206.20 24.57 o 9 17 0 48.00 12.19 40.83 o 0 18 0 12922.73 12718.99 222.80 o 1 18 0 7387.55 6836.06 39.11 o 2 18 0 8540.98 8601.14 91.98 o 3 18 0 2276.43 2230.15 30.19 o 4 18 0 5311.50 5320.02 275.31 o 5 18 0 10944.94 11406.80 130.95 o 6 18 0 8533.13 8755.83 104.47 o 7 18 0 3242.18 3331.56 77.78 o 8 18 0 2270.36 2228.58 91.50 o 1 19 0 681.99 629.89 18.50 o 2 19 0 1899.04 1836.75 37.98 o 3 19 0 633.97 603.62 20.55 o 4 19 0 137.16 95.42 22.66 o 5 19 0 566.15 580.55 20.96 o 6 19 0 2166.90 2215.01 26.35 o 7 19 0 1617.38 1595.08 27.70 o 8 19 0 874.93 767.49 26.71 o 0 20 0 4576.57 4587.02 50.78 o 1 20 0 1815.80 1746.34 34.34 o 2 20 0 4370.47 4315.83 67.77 o 3 20 0 11902.69 12489.49 111.71 o 4 20 0 10636.73 11021.20 238.19 o 5 20 0 3730.77 3809.51 39.64 o 6 20 0 1683.35 1656.90 51.22 o 7 20 0 3471.90 3386.82 51.33 o 8 20 0 1000.57 955.77 31.09 o 1 21 0 3258.04 3435.10 45.48 o 2 21 0 1344.86 1351.14 26.86 o 3 21 0 466.21 481.93 28.22 o 4 21 0 0.55 -2.95 22.14 o 5 21 0 1528.90 1451.09 39.27 o 6 21 0 3449.74 3447.93 39.95 o 7 21 0 3094.45 3046.92 86.54 o 8 21 0 1479.33 1525.56 64.07 o 0 22 0 2514.24 2617.06 47.58 o 1 22 0 6087.99 6442.12 60.02 o 2 22 0 8083.20 8512.22 120.81 o 3 22 0 12660.00 13093.17 190.68 o 4 22 0 5986.37 6113.20 125.18 o 5 22 0 7081.88 7204.68 142.31 o 6 22 0 2674.58 2780.95 48.42 o 7 22 0 729.05 709.52 35.85 o 8 22 0 216.30 182.77 30.23 o 1 23 0 149.36 154.56 22.93 o 2 23 0 316.83 350.21 20.74 o 3 23 0 397.86 401.02 24.35 o 4 23 0 35.63 19.55 23.05 o 5 23 0 528.61 560.28 25.27 o 6 23 0 362.33 405.83 42.48 o 7 23 0 343.80 343.01 28.42 o 8 23 0 231.00 207.27 29.71 o 0 24 0 827.85 755.46 32.29 o 1 24 0 6744.50 7288.35 38.38 o 2 24 0 5569.81 5832.28 81.84 o 3 24 0 5372.58 5533.14 105.07 o 4 24 0 7980.03 8120.68 120.56 o 5 24 0 10256.60 10071.32 193.96 o 6 24 0 3092.53 3107.10 45.16 o 7 24 0 828.85 783.05 75.45 o 1 25 0 0.64 -1.91 21.72 o 2 25 0 1121.34 1177.93 37.33 o 3 25 0 4.18 -4.42 20.52 o 4 25 0 64.57 65.68 22.48 o 5 25 0 50.25 51.76 29.21 o 6 25 0 196.67 228.43 39.16 o 7 25 0 74.40 42.28 36.12 o 0 26 0 82.97 139.54 43.95 o 1 26 0 217.62 236.21 19.06 o 2 26 0 762.86 779.12 29.29 o 3 26 0 2760.80 2722.01 70.69 o 4 26 0 4509.63 4458.70 73.81 o 5 26 0 2681.45 2909.92 50.43 o 6 26 0 931.83 960.51 41.27 o 7 26 0 438.48 385.03 35.01 o 1 27 0 16.11 28.71 19.52 o 2 27 0 143.85 172.27 19.92 o 3 27 0 117.04 83.06 22.96 o 4 27 0 119.97 160.39 27.22 o 5 27 0 72.09 118.29 32.36 o 6 27 0 533.88 487.56 29.60 o 7 27 0 323.97 119.17 47.28 o 0 28 0 3377.17 3243.58 47.00 o 1 28 0 1001.78 942.22 24.16 o 2 28 0 93.37 98.97 19.75 o 3 28 0 144.45 138.38 22.26 o 4 28 0 979.37 1046.61 40.01 o 5 28 0 865.82 822.20 32.49 o 6 28 0 237.79 239.64 36.23 o 1 29 0 684.69 645.25 21.95 o 2 29 0 921.14 915.80 35.28 o 3 29 0 909.94 954.35 30.46 o 4 29 0 257.66 244.31 26.85 o 5 29 0 30.98 2.38 26.06 o 6 29 0 125.19 145.50 36.12 o 0 30 0 149.96 147.89 32.66 o 1 30 0 110.08 91.09 22.53 o 2 30 0 373.36 347.05 25.88 o 3 30 0 5.40 19.43 25.93 o 4 30 0 161.86 124.07 28.88 o 5 30 0 1.00 -28.67 28.67 o 6 30 0 0.12 15.72 66.28 o 1 31 0 425.03 497.82 36.46 o 2 31 0 1117.98 1223.33 48.74 o 3 31 0 2237.18 2161.69 74.99 o 4 31 0 5.55 23.84 26.86 o 5 31 0 25.57 21.67 32.65 o 0 32 0 55.97 89.61 40.26 o 1 32 0 9.99 27.32 25.35 o 2 32 0 22.78 10.18 27.53 o 3 32 0 240.75 284.48 26.36 o 4 32 0 424.23 375.85 52.02 o 5 32 0 200.40 205.08 36.14 o 1 33 0 139.74 133.91 25.76 o 2 33 0 202.24 221.70 28.31 o 3 33 0 647.01 595.41 30.84 o 4 33 0 5.90 12.95 35.85 o 0 34 0 24.58 -15.20 36.57 o 1 34 0 61.34 47.71 33.13 o 2 34 0 170.86 164.87 27.92 o 3 34 0 1311.74 1168.30 38.74 o 4 34 0 1722.59 1496.46 73.12 o 1 35 0 111.65 97.96 26.74 o 2 35 0 6.10 20.72 34.10 o 3 35 0 32.19 3.10 34.69 o 0 36 0 703.74 763.38 58.87 o 1 36 0 1015.42 982.21 60.84 o 2 36 0 876.10 763.93 52.96 o -10 1 1 918.27 918.60 66.93 o -9 1 1 1365.39 1457.92 56.43 o -8 1 1 299.81 303.78 21.47 o -7 1 1 8.18 44.88 20.69 o -6 1 1 541.76 515.37 19.24 o -5 1 1 127.11 85.50 17.00 o -4 1 1 1017.14 959.90 23.32 o -3 1 1 6958.36 6505.17 50.60 o -2 1 1 16269.20 14512.36 96.53 o 0 1 1 7831.97 7108.21 128.95 o 1 1 1 22248.07 20818.17 300.40 o 2 1 1 312.22 320.51 26.60 o 3 1 1 3612.12 3384.61 35.95 o 4 1 1 1517.24 1305.64 25.36 o 5 1 1 1907.31 1946.48 29.74 o 6 1 1 7.57 26.41 27.46 o 7 1 1 52.89 106.98 22.44 o 8 1 1 1394.15 1416.27 28.52 o 9 1 1 258.76 201.76 41.93 o -10 2 1 355.06 364.45 48.65 o -9 2 1 93.75 83.43 40.60 o -8 2 1 7.23 -14.97 20.05 o -7 2 1 386.19 397.01 21.94 o -6 2 1 159.94 148.58 19.99 o -5 2 1 4260.69 4020.47 43.44 o -4 2 1 10779.54 10327.27 53.83 o -3 2 1 16916.10 16121.39 157.32 o -2 2 1 23996.96 22781.78 150.46 o -1 2 1 151.92 136.44 26.15 o 0 2 1 4486.83 3876.29 65.61 o 1 2 1 11395.36 10118.38 84.47 o 2 2 1 2965.62 2686.36 37.70 o 3 2 1 283.67 277.98 24.27 o 4 2 1 2232.93 2241.65 30.43 o 5 2 1 4960.32 4813.15 41.30 o 6 2 1 89.49 98.51 19.92 o 7 2 1 2651.75 2583.97 28.03 o 8 2 1 739.74 741.31 28.30 o 9 2 1 349.69 336.87 36.78 o -10 3 1 96.48 138.00 29.68 o -9 3 1 790.81 816.62 30.85 o -8 3 1 1.44 4.58 22.04 o -7 3 1 133.84 106.24 22.70 o -6 3 1 3042.62 2860.62 47.51 o -5 3 1 3505.25 3207.74 31.00 o -4 3 1 512.73 471.28 23.75 o -3 3 1 2722.66 2492.99 33.73 o -2 3 1 2419.06 2108.70 39.00 o -1 3 1 11217.78 10071.31 89.51 o 0 3 1 2815.51 2511.01 52.57 o 1 3 1 8130.59 7533.77 77.42 o 2 3 1 543.48 492.98 27.36 o 3 3 1 5184.68 5046.76 40.32 o 4 3 1 6534.67 6445.46 51.57 o 5 3 1 100.55 99.53 19.29 o 6 3 1 1162.07 1187.56 31.48 o 7 3 1 2020.26 1876.73 26.41 o 8 3 1 1130.08 1153.80 32.93 o 9 3 1 540.49 472.16 42.68 o -10 4 1 1455.04 1243.89 52.12 o -9 4 1 501.79 521.39 36.14 o -8 4 1 19.77 30.49 19.86 o -7 4 1 1905.10 1946.77 46.36 o -6 4 1 2592.05 2573.30 47.08 o -5 4 1 11600.22 11358.61 147.22 o -4 4 1 15712.90 15056.44 64.90 o -3 4 1 25879.36 25093.58 154.43 o -2 4 1 8099.70 7205.04 83.08 o -1 4 1 223.06 198.70 20.00 o 0 4 1 1722.31 1535.13 43.02 o 1 4 1 2342.97 2192.83 42.29 o 2 4 1 4863.68 4836.20 48.82 o 3 4 1 1278.40 1185.44 27.30 o 4 4 1 5815.79 5605.75 56.18 o 5 4 1 14536.01 14286.89 164.10 o 6 4 1 5213.93 5415.37 39.45 o 7 4 1 4301.83 4092.30 33.75 o 8 4 1 1106.13 1202.64 33.93 o 9 4 1 3.64 -14.07 26.63 o -10 5 1 278.54 279.25 30.65 o -9 5 1 101.76 129.72 27.13 o -8 5 1 248.54 271.35 29.71 o -7 5 1 856.36 862.61 25.25 o -6 5 1 1650.47 1545.43 26.77 o -5 5 1 5037.09 5193.40 39.60 o -4 5 1 781.56 737.04 22.30 o -3 5 1 951.57 1019.90 29.21 o -2 5 1 1494.81 1389.36 32.99 o -1 5 1 5176.94 4554.18 53.14 o 0 5 1 8009.51 7343.02 76.21 o 1 5 1 1289.34 1182.78 29.70 o 2 5 1 2428.50 2343.23 35.60 o 3 5 1 0.75 22.35 16.16 o 4 5 1 240.79 285.43 19.84 o 5 5 1 288.18 276.62 22.17 o 6 5 1 38.17 72.98 21.81 o 7 5 1 2442.77 2355.72 42.11 o 8 5 1 1150.32 1153.06 28.03 o 9 5 1 282.38 274.37 35.70 o -10 6 1 430.30 406.48 37.71 o -9 6 1 17.14 7.13 25.57 o -8 6 1 27.82 86.18 21.12 o -7 6 1 1321.49 1308.51 25.29 o -6 6 1 170.40 148.28 17.86 o -5 6 1 11799.62 11479.14 85.91 o -4 6 1 38892.80 39764.02 104.34 o -3 6 1 27420.76 26446.78 128.76 o -2 6 1 40141.48 40166.95 164.14 o 0 6 1 11659.67 10704.44 122.04 o 1 6 1 9926.39 9353.25 75.66 o 2 6 1 3183.96 3022.36 36.89 o 3 6 1 4165.69 3934.87 41.94 o 4 6 1 10390.13 10087.13 77.41 o 5 6 1 18924.99 19075.68 168.10 o 6 6 1 13695.49 14444.67 55.28 o 7 6 1 6598.03 6539.29 123.11 o 8 6 1 1213.96 1255.51 38.29 o 9 6 1 1.04 17.81 38.99 o -10 7 1 5.90 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