#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212648.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_2212648_Fobs loop_ _publ_author_name 'Seddigi, Zaki S.' 'Hossain, G. M. Golzar' 'Banu, Afroza' _publ_section_title ; Tetra-\m~3~-iodo-tetrakis[(cyclohexyldiphenylphosphine-\kP)copper(I)] ; _journal_coeditor_code NG2211 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m756 _journal_page_last m758 _journal_volume 63 _journal_year 2007 _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 116.054 _cell_angle_gamma 90.000 _cell_length_a 22.7712 _cell_length_b 15.6704 _cell_length_c 21.9311 _exptl_crystal_F_000 3616.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file ng2211Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1201.56 _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 4 0 0 81401.75 84577.18 1893.28 o 6 0 0 58710.32 59845.68 1199.62 o 8 0 0 200625.02 198674.22 3890.14 o 10 0 0 452865.94 465591.19 8971.92 o 12 0 0 263287.16 275078.97 6026.17 o 14 0 0 40111.58 41534.70 1278.75 o 16 0 0 20650.50 19128.69 784.97 o 18 0 0 89670.34 85399.28 3963.02 o 20 0 0 27613.16 24500.75 1768.04 o 22 0 0 1728.21 1229.88 534.72 o 24 0 0 999.12 1290.20 1369.34 o 3 1 0 61525.64 45344.00 5264.17 o 5 1 0 19875.67 21244.33 469.38 o 7 1 0 51426.25 52008.17 1577.92 o 9 1 0 129403.12 138290.78 8330.42 o 11 1 0 162104.77 166662.05 8027.88 o 13 1 0 133570.30 139927.48 2704.66 o 15 1 0 27123.24 24981.78 592.03 o 17 1 0 35275.63 35394.30 2919.90 o 19 1 0 9407.16 11617.35 2163.99 o 21 1 0 1234.37 3080.60 530.72 o 23 1 0 3148.56 3392.34 535.18 o 25 1 0 4307.89 3008.66 935.10 o 2 2 0 3852.54 3176.08 148.99 o 4 2 0 576341.56 527920.50 13873.57 o 6 2 0 65680.62 64375.50 1971.02 o 8 2 0 17077.42 17363.71 661.05 o 10 2 0 3209.74 7212.56 620.76 o 12 2 0 59354.18 63023.62 2307.60 o 14 2 0 125008.95 129925.34 2152.56 o 16 2 0 30730.82 29099.64 917.37 o 18 2 0 58.88 459.65 354.13 o 20 2 0 9638.59 9796.55 1038.20 o 22 2 0 1594.73 1856.81 502.96 o 24 2 0 20286.65 18200.13 1345.27 o 26 2 0 3598.07 2755.47 1220.66 o 1 3 0 4785.03 5128.86 157.17 o 3 3 0 112296.36 104922.91 4165.28 o 5 3 0 57567.70 54896.24 1636.66 o 7 3 0 314.63 694.20 89.59 o 9 3 0 13858.95 13885.59 1017.66 o 11 3 0 502.00 536.80 101.18 o 13 3 0 91322.26 93699.08 2355.11 o 15 3 0 36605.44 35970.24 1489.67 o 17 3 0 2420.36 2734.48 236.83 o 19 3 0 12831.74 12389.95 1837.39 o 21 3 0 1416.15 1791.68 379.61 o 23 3 0 11428.56 13173.41 1236.21 o 25 3 0 5004.85 5700.69 1250.01 o 0 4 0 730266.50 668789.50 16442.01 o 2 4 0 127789.23 115293.22 3648.00 o 4 4 0 640.60 631.69 109.29 o 6 4 0 11935.61 11227.52 422.73 o 8 4 0 17377.11 20941.19 1161.35 o 10 4 0 55918.27 62672.05 4025.62 o 12 4 0 44978.01 45365.55 1555.30 o 14 4 0 12812.81 13555.69 505.45 o 16 4 0 4279.36 3700.47 186.63 o 18 4 0 9261.03 11179.03 1187.28 o 20 4 0 2140.31 5358.11 643.27 o 22 4 0 571.90 498.05 445.08 o 24 4 0 1284.33 887.93 518.97 o 1 5 0 508303.25 474455.09 7453.02 o 3 5 0 102365.59 101056.13 3792.86 o 5 5 0 252.20 824.81 104.08 o 7 5 0 42831.44 39733.66 2548.78 o 9 5 0 267850.25 254454.38 7923.77 o 11 5 0 140186.23 139026.13 4502.64 o 13 5 0 25983.23 26962.82 1432.48 o 15 5 0 3632.98 3849.14 257.97 o 17 5 0 28916.74 25191.63 1932.41 o 19 5 0 38108.75 35200.31 2877.07 o 21 5 0 9662.28 9675.20 707.78 o 23 5 0 180.78 830.26 611.31 o 25 5 0 21.58 503.61 1460.47 o 0 6 0 333182.78 316484.22 6921.30 o 2 6 0 242179.39 230423.91 5543.59 o 4 6 0 95185.44 85289.70 3949.19 o 6 6 0 63884.34 62766.21 2084.67 o 8 6 0 93194.48 90586.07 4991.82 o 10 6 0 129016.44 127687.60 7222.68 o 12 6 0 78773.91 76869.74 3361.23 o 14 6 0 37762.55 39116.64 2412.82 o 16 6 0 14480.10 15770.68 846.51 o 18 6 0 21132.94 18388.68 713.12 o 20 6 0 12671.31 9714.64 703.89 o 22 6 0 1824.94 1542.61 421.40 o 24 6 0 1680.11 -97.69 1988.07 o 1 7 0 14474.94 13637.51 524.42 o 3 7 0 135861.86 133236.58 2183.11 o 5 7 0 219803.17 217495.97 5216.00 o 7 7 0 63274.64 63909.80 1741.17 o 9 7 0 10056.29 11426.96 1035.62 o 11 7 0 18991.13 21234.76 1894.32 o 13 7 0 92463.04 92114.41 3279.18 o 15 7 0 77091.56 74505.58 3403.56 o 17 7 0 11940.43 9786.66 504.19 o 19 7 0 3.68 580.65 408.92 o 21 7 0 4727.91 5900.86 921.51 o 23 7 0 9439.34 9182.65 1023.76 o 0 8 0 939.67 1512.99 119.44 o 2 8 0 93649.30 99189.21 3008.02 o 4 8 0 247667.33 252179.00 3584.40 o 6 8 0 112859.56 104267.44 6184.41 o 8 8 0 18080.22 17778.62 792.09 o 10 8 0 202.81 160.38 216.61 o 12 8 0 20807.02 23345.85 1649.78 o 14 8 0 72201.57 75678.77 3014.53 o 16 8 0 30095.94 28528.82 1136.23 o 18 8 0 630.58 750.90 381.59 o 20 8 0 30.94 -59.85 523.17 o 22 8 0 7648.99 7945.68 767.67 o 24 8 0 5115.94 5057.77 3609.66 o 1 9 0 10432.27 10218.05 203.14 o 3 9 0 46871.95 49027.98 1047.95 o 5 9 0 5749.59 5754.32 240.14 o 7 9 0 7409.38 6751.46 557.54 o 9 9 0 49164.45 41072.17 1023.21 o 11 9 0 10204.81 8771.20 747.49 o 13 9 0 481.26 747.05 302.18 o 15 9 0 2961.30 4000.06 390.67 o 17 9 0 1898.12 2278.62 379.71 o 19 9 0 1786.91 2156.83 692.42 o 21 9 0 5759.56 5870.84 865.78 o 23 9 0 32.99 435.25 703.56 o 0 10 0 41784.75 43080.15 860.17 o 2 10 0 30687.09 30094.86 1279.83 o 4 10 0 7230.73 7748.35 434.27 o 6 10 0 14017.14 13990.91 513.20 o 8 10 0 42462.25 40740.20 1785.93 o 10 10 0 46915.82 44214.29 1183.04 o 12 10 0 772.37 1346.29 251.09 o 14 10 0 5512.15 5128.27 365.78 o 16 10 0 5.27 126.26 201.14 o 18 10 0 10133.70 11245.99 1293.43 o 20 10 0 16198.50 16791.46 1006.53 o 22 10 0 612.15 -290.61 736.29 o 1 11 0 16936.41 17260.05 556.26 o 3 11 0 6382.15 6261.81 443.33 o 5 11 0 6265.73 6764.26 365.29 o 7 11 0 21446.89 19377.40 821.08 o 9 11 0 47117.62 44680.94 1129.96 o 11 11 0 7770.23 6532.65 526.52 o 13 11 0 10.22 384.07 264.07 o 15 11 0 2742.21 3389.18 1015.58 o 17 11 0 3758.06 3759.67 685.40 o 19 11 0 5896.43 7727.75 797.21 o 21 11 0 4686.28 5520.03 1329.45 o 0 12 0 1107.62 1237.15 187.29 o 2 12 0 37408.53 36424.69 1350.13 o 4 12 0 110679.69 110357.12 2415.66 o 6 12 0 104852.10 111217.18 3195.75 o 8 12 0 35519.69 37977.30 2042.40 o 10 12 0 962.42 816.94 272.59 o 12 12 0 5497.64 5327.86 538.75 o 14 12 0 25398.65 28051.48 2602.31 o 16 12 0 19440.93 21296.13 2276.61 o 18 12 0 1277.60 854.60 531.33 o 20 12 0 1913.40 1304.70 2849.22 o 1 13 0 6038.14 6944.94 590.30 o 3 13 0 107255.63 112513.71 2509.50 o 5 13 0 156115.72 167168.83 3213.57 o 7 13 0 70853.18 72495.23 3856.41 o 9 13 0 17537.10 18584.60 1043.52 o 11 13 0 5809.13 5470.79 386.69 o 13 13 0 25803.43 26949.25 1154.77 o 15 13 0 33766.74 38381.77 1421.31 o 17 13 0 5861.59 5145.93 583.61 o 19 13 0 2140.34 2021.11 927.32 o 0 14 0 1166.45 1433.75 239.52 o 2 14 0 15026.05 14635.98 316.47 o 4 14 0 12313.98 12147.90 727.99 o 6 14 0 20412.71 18597.52 1169.34 o 8 14 0 38929.48 37829.40 890.27 o 10 14 0 12155.96 12887.44 1037.42 o 12 14 0 2578.99 2131.30 331.66 o 14 14 0 484.39 1552.83 476.02 o 16 14 0 947.95 1445.73 637.46 o 18 14 0 3468.35 1085.80 1601.77 o 1 15 0 7384.21 7439.15 313.19 o 3 15 0 52.05 136.65 189.32 o 5 15 0 2293.63 2117.50 235.87 o 7 15 0 4923.48 3741.02 311.34 o 9 15 0 31117.12 32415.46 1136.51 o 11 15 0 1650.79 878.14 478.98 o 13 15 0 7160.92 7239.91 688.72 o 15 15 0 3104.23 2662.67 794.91 o 17 15 0 1614.25 1633.45 883.66 o 0 16 0 13.70 132.76 245.94 o 2 16 0 6.40 230.47 208.29 o 4 16 0 149.60 189.49 253.92 o 6 16 0 59.54 493.23 376.99 o 8 16 0 6544.30 6610.71 516.15 o 10 16 0 4503.98 3501.32 570.61 o 12 16 0 569.06 -115.78 507.07 o 14 16 0 1942.34 1047.29 1043.82 o 16 16 0 143.00 399.05 1053.87 o 1 17 0 106.01 767.14 218.09 o 3 17 0 8552.96 7190.25 618.65 o 5 17 0 31449.52 32204.81 1757.09 o 7 17 0 8089.42 11499.28 1334.80 o 9 17 0 130.15 151.88 386.09 o 11 17 0 5.36 852.10 985.64 o 13 17 0 2161.36 2897.10 1296.20 o 0 18 0 7.22 -141.49 1071.97 o 2 18 0 1571.31 612.86 622.78 o 4 18 0 25386.43 26003.27 3177.30 o 6 18 0 34014.73 34625.00 1751.61 o 8 18 0 3010.89 4387.85 800.98 o 10 18 0 2.57 -331.33 982.83 o 12 18 0 2688.92 369.21 2779.92 o 1 19 0 5300.52 5326.91 794.15 o 3 19 0 1800.02 1948.25 657.00 o 5 19 0 6778.84 6806.57 2154.74 o 7 19 0 8647.07 6959.15 2173.92 o 9 19 0 5641.73 9578.28 12108.26 o 0 20 0 9772.16 8477.64 1726.67 o 2 20 0 1430.49 1326.81 814.94 o 4 20 0 280.95 -398.28 840.14 o -25 1 1 1605.19 429.71 838.64 o -23 1 1 2144.82 3172.56 469.85 o -21 1 1 4976.92 5807.74 487.53 o -19 1 1 16809.67 17133.82 832.96 o -17 1 1 224.82 261.69 154.97 o -15 1 1 8003.85 7405.40 292.17 o -13 1 1 390.58 828.24 125.87 o -11 1 1 85744.10 84085.80 2949.50 o -9 1 1 125546.15 124972.94 2742.43 o -7 1 1 166.80 1089.18 92.79 o -5 1 1 114.48 406.34 50.95 o -3 1 1 70964.86 46514.17 8051.88 o 3 1 1 36151.33 35597.03 756.00 o 5 1 1 8313.18 8956.60 335.39 o 7 1 1 41666.15 42146.47 808.57 o 9 1 1 160845.97 156626.88 2801.49 o 11 1 1 22374.29 25388.34 1063.33 o 13 1 1 4413.49 4793.81 301.16 o 15 1 1 4758.33 4763.50 310.27 o 17 1 1 17910.10 18408.02 1294.04 o 19 1 1 12876.61 11635.73 983.24 o 21 1 1 1175.25 797.47 507.79 o 23 1 1 2884.96 2729.04 1238.64 o 25 1 1 150.26 694.22 993.41 o -26 2 1 195.07 119.91 1491.65 o -24 2 1 245.96 1426.20 783.73 o -22 2 1 526.67 581.79 526.38 o -20 2 1 9930.55 8756.49 1696.03 o -18 2 1 455.21 243.28 183.44 o -16 2 1 1530.91 3354.63 379.59 o -14 2 1 38.21 1789.77 160.83 o -12 2 1 17046.53 16662.70 323.41 o -10 2 1 100774.87 104128.70 5241.59 o -8 2 1 3028.04 4373.59 513.05 o -6 2 1 15190.48 16480.75 928.76 o -4 2 1 1357.73 1763.15 133.21 o -2 2 1 54236.80 36516.22 4581.49 o 2 2 1 143195.02 132851.69 3569.23 o 4 2 1 111513.68 106460.02 4573.42 o 6 2 1 21413.51 20681.69 483.73 o 8 2 1 35076.76 36454.90 2981.28 o 10 2 1 40369.97 39619.38 2584.97 o 12 2 1 1686.93 1523.44 129.68 o 14 2 1 64.77 86.32 126.60 o 16 2 1 932.27 1391.38 222.26 o 18 2 1 2065.67 3253.41 534.49 o 20 2 1 1879.00 2704.09 684.99 o 22 2 1 1093.93 1782.30 570.89 o 24 2 1 1085.92 406.73 1197.59 o -25 3 1 2189.42 2278.39 890.67 o -23 3 1 1031.52 1950.33 961.59 o -21 3 1 350.61 2011.74 349.13 o -19 3 1 14165.61 16587.98 1845.62 o -17 3 1 2457.51 2050.49 182.71 o -15 3 1 53326.68 53543.30 2069.99 o -13 3 1 10281.41 10344.57 303.23 o -11 3 1 2456.84 6528.90 622.28 o -9 3 1 7733.63 11091.85 917.52 o -7 3 1 24952.24 23732.96 450.91 o -5 3 1 3865.94 4294.97 187.40 o -3 3 1 15129.44 16384.27 785.05 o -1 3 1 10677.20 11376.72 688.12 o 1 3 1 22907.05 21555.65 1005.54 o 3 3 1 61311.17 47909.60 4461.29 o 5 3 1 152.43 621.10 70.68 o 7 3 1 16977.86 17424.86 684.68 o 9 3 1 45500.27 47755.22 2640.98 o 11 3 1 612.14 1990.15 176.04 o 13 3 1 6924.19 6517.35 324.44 o 15 3 1 1742.79 2171.61 234.79 o 17 3 1 15614.55 15922.16 1205.68 o 19 3 1 8414.77 11388.36 1267.74 o 21 3 1 437.59 193.46 346.75 o 23 3 1 92.97 1114.52 682.34 o 25 3 1 825.30 1347.76 1057.58 o -26 4 1 2067.32 2074.61 1202.51 o -24 4 1 1200.20 2343.95 878.74 o -22 4 1 1305.35 1843.56 360.17 o -20 4 1 22688.62 21045.55 1062.15 o -18 4 1 34875.92 31968.17 1013.83 o -16 4 1 13551.50 11583.01 974.58 o -14 4 1 15785.21 15515.31 1495.31 o -12 4 1 28736.02 27588.09 1088.42 o -10 4 1 149280.88 152305.47 3173.91 o -8 4 1 74853.41 78307.42 2369.76 o -6 4 1 4422.59 4519.39 282.20 o -4 4 1 3.37 316.06 56.99 o -2 4 1 56604.60 51657.42 1137.39 o 0 4 1 314780.78 301556.13 4601.24 o 2 4 1 13421.88 14381.66 1244.26 o 4 4 1 13343.40 14532.43 758.30 o 6 4 1 54729.71 52238.63 1944.51 o 8 4 1 104317.51 69666.77 9468.77 o 10 4 1 106863.04 103860.31 5507.38 o 12 4 1 8.52 153.51 104.88 o 14 4 1 18250.66 16991.45 447.39 o 16 4 1 7851.46 8439.79 492.65 o 18 4 1 41475.45 39742.93 1569.80 o 20 4 1 19019.24 18205.60 904.15 o 22 4 1 278.26 520.95 416.65 o 24 4 1 1907.95 1007.25 692.77 o -25 5 1 450.62 1405.45 1022.11 o -23 5 1 5107.81 6173.48 672.37 o -21 5 1 3157.16 3144.42 326.07 o -19 5 1 19061.00 20054.80 1996.22 o -17 5 1 8475.37 8610.98 534.25 o -15 5 1 130.41 1221.78 161.47 o -13 5 1 658.23 469.87 83.32 o -11 5 1 15123.10 20883.13 1732.82 o -9 5 1 57998.78 62129.31 3765.21 o -7 5 1 64030.88 58415.91 2165.26 o -5 5 1 52476.22 51600.58 1504.53 o -3 5 1 4538.00 4750.53 157.24 o -1 5 1 401.40 1975.42 192.49 o 1 5 1 52163.66 56408.75 912.44 o 3 5 1 45126.56 46422.52 782.06 o 5 5 1 150884.16 88218.38 21521.81 o 7 5 1 70616.42 65710.06 2378.20 o 9 5 1 9661.93 11049.59 1864.56 o 11 5 1 3600.64 3073.25 387.07 o 13 5 1 5.71 212.53 154.32 o 15 5 1 1271.39 1225.24 200.63 o 17 5 1 10390.02 8979.84 828.10 o 19 5 1 4271.41 5991.25 1125.72 o 21 5 1 629.55 853.06 349.77 o 23 5 1 1467.46 1760.40 568.04 o 25 5 1 278.55 667.84 1213.46 o -24 6 1 8800.70 7676.46 853.26 o -22 6 1 783.93 2168.98 575.15 o -20 6 1 1168.99 2488.13 483.81 o -18 6 1 3373.07 2248.44 433.55 o -16 6 1 6370.31 6720.32 422.94 o -14 6 1 13967.86 13177.97 703.73 o -12 6 1 216.79 2417.16 256.26 o -10 6 1 7877.90 7945.82 654.80 o -8 6 1 18250.23 18279.25 879.22 o -6 6 1 251191.70 239221.89 7378.52 o -4 6 1 42154.95 38510.31 1747.05 o -2 6 1 25014.62 21970.35 1343.80 o 0 6 1 160466.69 158225.06 2299.26 o 2 6 1 453.90 1361.80 110.23 o 4 6 1 162114.09 159719.56 4848.28 o 6 6 1 189177.67 186328.73 3831.08 o 8 6 1 23904.86 25597.15 694.68 o 10 6 1 11572.50 12729.70 972.67 o 12 6 1 205.14 555.87 106.35 o 14 6 1 5781.15 6451.75 322.39 o 16 6 1 8276.79 8982.40 337.64 o 18 6 1 141.59 338.74 223.39 o 20 6 1 60.38 831.97 500.75 o 22 6 1 5022.96 4596.83 699.86 o 24 6 1 4071.47 2978.38 1094.75 o -25 7 1 0.60 558.19 1003.83 o -23 7 1 1000.57 803.38 576.76 o -21 7 1 738.73 266.57 342.30 o -19 7 1 51.79 146.74 393.71 o -17 7 1 1334.67 1857.34 446.98 o -15 7 1 1727.75 2805.70 319.34 o -13 7 1 29.01 1580.81 238.24 o -11 7 1 25422.89 24616.03 570.15 o -9 7 1 9913.16 10028.23 342.08 o -7 7 1 34825.50 35362.91 715.45 o -5 7 1 41616.55 47501.83 3346.99 o -3 7 1 3913.33 3577.19 201.01 o -1 7 1 24938.83 22570.47 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