#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206275.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_2206275_Fobs loop_ _publ_author_name 'Jian, Fang-Fang' 'Wang, Ke-Fei' 'Xiao, Hai-Lian' 'Qiao, Yuan-Biao' _publ_section_title ; A dinuclear chloro(triphenylphosphito)copper(I) complex, di-\m~2~-chloro-bis[bis(triphenylphosphito)copper(I)] ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1324 _journal_page_last m1325 _journal_volume 61 _journal_year 2005 _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 115.460 _cell_angle_gamma 90.000 _cell_length_a 28.4550 _cell_length_b 13.7370 _cell_length_c 19.3960 _exptl_crystal_F_000 2960.00 _reflns_d_resolution_high 0.7836 _[local]_cod_data_source_file rz6092Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' RZ6092 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 641.24 _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 109711.61 159266.14 1665.01 o 4 0 0 15889.12 19858.45 282.41 o 6 0 0 44391.36 53785.13 558.18 o 8 0 0 33878.55 37766.20 518.07 o 10 0 0 884.32 955.99 38.01 o 12 0 0 2419.74 2594.12 66.33 o 14 0 0 26985.41 27991.42 298.90 o 16 0 0 9527.18 9473.94 177.33 o 18 0 0 8545.17 9149.46 170.69 o 20 0 0 10670.65 10501.44 198.02 o 22 0 0 2821.98 2644.34 101.26 o 24 0 0 167.98 323.60 242.72 o 26 0 0 188.17 112.25 112.71 o 28 0 0 518.85 652.52 78.98 o 30 0 0 21.95 42.99 111.46 o 32 0 0 661.14 292.00 174.17 o 1 1 0 72016.63 86981.52 12710.75 o 3 1 0 1665.99 1660.73 92.44 o 5 1 0 16563.89 17605.48 471.99 o 7 1 0 40887.03 48409.53 608.29 o 9 1 0 1205.18 1163.20 36.69 o 11 1 0 14607.91 15614.42 204.48 o 13 1 0 10443.85 10049.90 176.04 o 15 1 0 15980.83 17152.31 248.14 o 17 1 0 5939.84 6444.07 142.06 o 19 1 0 4836.04 5106.02 109.68 o 21 1 0 3056.78 2756.64 95.68 o 23 1 0 994.25 946.05 77.84 o 25 1 0 1697.28 1639.60 96.62 o 27 1 0 94.79 98.75 101.25 o 29 1 0 37.09 114.61 107.85 o 31 1 0 176.00 150.26 124.72 o 0 2 0 7771.94 10470.25 135.55 o 2 2 0 21179.41 22897.25 2330.33 o 4 2 0 32351.37 35562.54 2309.90 o 6 2 0 284.56 290.82 76.14 o 8 2 0 4964.82 6096.81 140.06 o 10 2 0 11365.46 12935.25 300.53 o 12 2 0 632.33 856.12 40.48 o 14 2 0 11353.36 12194.99 206.51 o 16 2 0 15027.64 15693.80 253.71 o 18 2 0 1548.43 1556.33 69.65 o 20 2 0 554.19 603.06 57.63 o 22 2 0 210.88 120.67 100.55 o 24 2 0 173.82 121.87 124.49 o 26 2 0 862.70 808.52 82.34 o 28 2 0 19.18 29.73 87.77 o 30 2 0 15.27 -72.35 155.84 o 32 2 0 459.61 319.33 115.98 o 1 3 0 94708.88 129654.23 413.36 o 3 3 0 8604.61 9369.50 973.87 o 5 3 0 18.18 134.34 19.79 o 7 3 0 6810.63 8419.73 615.54 o 9 3 0 9367.79 11211.34 350.65 o 11 3 0 20717.71 24696.52 680.29 o 13 3 0 549.25 754.29 43.69 o 15 3 0 1274.93 1600.70 62.71 o 17 3 0 3205.98 3507.93 88.04 o 19 3 0 232.92 326.14 102.11 o 21 3 0 1096.54 842.34 67.77 o 23 3 0 3477.01 3316.80 109.63 o 25 3 0 1791.80 2024.48 100.09 o 27 3 0 1080.35 1037.31 90.57 o 29 3 0 7.40 -38.00 73.89 o 31 3 0 307.01 213.77 214.96 o 0 4 0 4432.86 5121.83 141.87 o 2 4 0 26689.63 33650.52 248.17 o 4 4 0 9355.81 10414.69 892.74 o 6 4 0 2746.25 2997.80 227.77 o 8 4 0 8.87 32.58 43.35 o 10 4 0 23549.48 25190.45 1303.11 o 12 4 0 9561.79 9298.88 535.39 o 14 4 0 24979.63 26133.73 398.63 o 16 4 0 6373.58 6378.02 141.24 o 18 4 0 816.62 734.09 60.08 o 20 4 0 1282.99 1463.08 130.80 o 22 4 0 12.47 12.75 71.21 o 24 4 0 6375.88 6494.00 146.46 o 26 4 0 6955.68 7006.41 158.45 o 28 4 0 2182.08 1849.03 109.88 o 30 4 0 810.28 710.01 94.06 o 1 5 0 19311.90 24671.59 234.50 o 3 5 0 8617.06 10832.99 225.67 o 5 5 0 18893.42 20712.06 1586.80 o 7 5 0 18631.07 21287.72 1968.85 o 9 5 0 3468.74 3762.64 185.61 o 11 5 0 20821.60 21579.55 1769.33 o 13 5 0 28232.00 30796.55 1927.14 o 15 5 0 13303.43 13636.07 566.14 o 17 5 0 4081.85 4048.83 252.80 o 19 5 0 47.68 102.91 87.69 o 21 5 0 2732.56 2875.67 175.64 o 23 5 0 653.07 659.91 81.64 o 25 5 0 3154.26 3286.85 183.70 o 27 5 0 3049.51 2725.10 123.66 o 29 5 0 851.82 877.68 92.45 o 31 5 0 661.84 606.62 99.38 o 0 6 0 60440.91 73583.08 634.32 o 2 6 0 28827.13 35984.92 672.83 o 4 6 0 9509.20 12590.93 446.69 o 6 6 0 34247.14 35022.88 2864.57 o 8 6 0 8626.21 9724.21 1076.82 o 10 6 0 20333.20 22156.34 1883.98 o 12 6 0 1374.29 1277.00 62.48 o 14 6 0 887.28 854.63 56.11 o 16 6 0 2220.35 2287.74 197.14 o 18 6 0 236.63 64.16 123.60 o 20 6 0 1277.18 1180.50 83.31 o 22 6 0 22.47 -35.42 89.56 o 24 6 0 544.51 580.61 85.50 o 26 6 0 1564.59 1693.13 100.06 o 28 6 0 741.82 649.19 88.64 o 30 6 0 390.87 58.45 220.33 o 1 7 0 1171.99 1273.76 64.51 o 3 7 0 1335.33 1294.87 52.58 o 5 7 0 2072.30 2361.69 55.92 o 7 7 0 12468.13 12370.59 667.03 o 9 7 0 6236.74 6801.20 584.96 o 11 7 0 1749.85 1963.41 198.02 o 13 7 0 2496.41 2455.66 152.35 o 15 7 0 210.68 100.95 82.88 o 17 7 0 85.77 47.36 92.23 o 19 7 0 291.33 270.39 74.21 o 21 7 0 537.81 535.79 80.07 o 23 7 0 532.01 213.53 135.52 o 25 7 0 1490.39 1215.95 99.40 o 27 7 0 629.80 545.85 86.60 o 29 7 0 1068.95 785.66 108.31 o 0 8 0 12647.41 15613.48 356.00 o 2 8 0 10579.88 11621.27 215.95 o 4 8 0 2647.31 2907.63 83.36 o 6 8 0 22.65 -9.52 43.84 o 8 8 0 2069.94 1991.06 128.14 o 10 8 0 5494.46 5603.29 578.46 o 12 8 0 540.57 563.24 77.03 o 14 8 0 2927.46 2638.31 190.89 o 16 8 0 1196.91 1072.41 70.64 o 18 8 0 25.47 110.96 92.44 o 20 8 0 3527.06 3036.19 128.16 o 22 8 0 22.01 -86.59 86.59 o 24 8 0 64.43 -61.40 81.63 o 26 8 0 3.40 49.40 94.39 o 28 8 0 469.52 451.46 117.33 o 1 9 0 33273.28 39281.73 412.07 o 3 9 0 6765.40 7278.47 156.67 o 5 9 0 71.32 16.02 54.67 o 7 9 0 5030.21 5663.75 118.45 o 9 9 0 657.89 762.93 65.39 o 11 9 0 37.67 -70.97 70.97 o 13 9 0 2798.32 3039.10 276.01 o 15 9 0 47.67 -52.25 66.81 o 17 9 0 250.87 140.98 108.38 o 19 9 0 1149.91 1205.82 84.17 o 21 9 0 526.39 665.20 73.90 o 23 9 0 319.04 337.84 77.89 o 25 9 0 692.35 579.22 89.57 o 27 9 0 273.45 218.54 88.64 o 0 10 0 7925.40 9386.01 263.81 o 2 10 0 6027.12 8550.54 2111.32 o 4 10 0 101.56 104.72 78.25 o 6 10 0 1774.24 1747.30 76.52 o 8 10 0 4050.54 3746.79 98.98 o 10 10 0 473.71 396.38 50.98 o 12 10 0 5824.69 5294.55 471.66 o 14 10 0 7107.91 7200.46 449.33 o 16 10 0 2328.34 2034.48 117.38 o 18 10 0 1279.36 1249.71 87.71 o 20 10 0 756.62 796.32 214.98 o 22 10 0 578.82 262.53 103.93 o 24 10 0 103.01 -17.77 104.93 o 26 10 0 490.83 469.26 89.83 o 1 11 0 1106.78 2412.50 1240.73 o 3 11 0 13.75 26.88 133.45 o 5 11 0 4331.22 4578.44 113.33 o 7 11 0 68.26 90.26 82.63 o 9 11 0 3519.34 3454.34 322.65 o 11 11 0 168.96 82.03 91.04 o 13 11 0 4290.56 3985.43 406.94 o 15 11 0 8498.99 7606.38 642.26 o 17 11 0 2010.40 1723.89 217.71 o 19 11 0 709.75 650.15 77.05 o 21 11 0 11.88 -77.14 77.14 o 23 11 0 0.67 -82.21 82.21 o 25 11 0 59.67 219.33 127.25 o 0 12 0 1949.89 2166.46 143.36 o 2 12 0 1632.30 1884.45 90.58 o 4 12 0 1726.01 1996.01 96.19 o 6 12 0 1649.91 1613.58 124.53 o 8 12 0 163.42 218.05 58.88 o 10 12 0 443.30 243.85 68.87 o 12 12 0 1183.97 1130.09 76.18 o 14 12 0 9.46 102.81 101.31 o 16 12 0 653.60 483.94 157.65 o 18 12 0 360.10 137.19 168.39 o 20 12 0 605.38 388.54 86.96 o 22 12 0 145.63 -84.96 92.93 o 1 13 0 5.38 22.69 77.87 o 3 13 0 174.78 185.35 119.83 o 5 13 0 865.68 729.87 90.41 o 7 13 0 8.68 -2.12 156.73 o 9 13 0 0.01 -8.85 83.74 o 11 13 0 20.16 101.49 77.04 o 13 13 0 2336.51 1976.74 121.85 o 15 13 0 564.02 455.30 88.67 o 17 13 0 90.13 92.69 77.92 o 19 13 0 599.02 257.26 224.82 o 21 13 0 352.00 181.94 143.54 o 0 14 0 214.08 55.53 207.79 o 2 14 0 1573.15 2002.26 107.69 o 4 14 0 605.75 719.35 90.56 o 6 14 0 52.31 27.45 76.43 o 8 14 0 597.72 555.78 79.45 o 10 14 0 48.36 50.73 86.71 o 12 14 0 664.92 505.22 89.09 o 14 14 0 1675.58 1385.91 146.92 o 16 14 0 101.25 57.74 122.60 o 18 14 0 81.06 175.99 103.81 o 1 15 0 3127.78 3659.08 253.59 o 3 15 0 1047.19 1893.48 1227.21 o 5 15 0 654.89 923.61 96.85 o 7 15 0 22.06 -79.58 99.39 o 9 15 0 59.20 107.76 108.38 o 11 15 0 352.43 261.38 95.12 o 13 15 0 477.36 339.00 119.13 o 15 15 0 456.32 388.65 83.16 o 0 16 0 2822.98 3069.76 207.88 o 2 16 0 1307.80 1546.70 123.47 o 4 16 0 2751.88 2624.84 143.78 o 6 16 0 46.77 -28.70 87.29 o 8 16 0 153.87 161.76 100.36 o 10 16 0 297.40 352.89 88.66 o 12 16 0 64.46 -47.71 123.24 o -33 1 1 110.98 155.48 142.46 o -31 1 1 1403.09 1395.80 170.20 o -29 1 1 578.92 660.12 75.36 o -27 1 1 296.55 163.86 88.68 o -25 1 1 4317.59 4480.91 242.01 o -23 1 1 10259.39 10767.44 212.59 o -21 1 1 6053.45 6266.28 135.71 o -19 1 1 11723.79 12213.63 238.10 o 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72.72 133.13 80.80 o -20 4 1 1565.96 1493.32 73.36 o -18 4 1 2100.57 2210.26 74.64 o -16 4 1 1116.87 1258.38 61.73 o -14 4 1 3649.73 4190.70 283.31 o -12 4 1 10.03 83.06 35.45 o -10 4 1 18667.87 18883.32 921.56 o -8 4 1 27829.15 29258.31 2206.84 o -6 4 1 17304.66 18517.91 1327.27 o -4 4 1 12706.65 15652.62 420.15 o -2 4 1 26788.47 33513.41 330.92 o 0 4 1 90983.76 113957.48 4984.16 o 2 4 1 34.40 44.78 20.19 o 4 4 1 74.06 53.07 27.65 o 6 4 1 49377.75 57525.95 4406.17 o 8 4 1 8841.43 9883.47 766.55 o 10 4 1 16.05 45.80 49.92 o 12 4 1 834.75 798.17 52.57 o 14 4 1 271.17 386.22 52.46 o 16 4 1 43.12 -34.73 47.48 o 18 4 1 3223.44 3356.84 97.57 o 20 4 1 242.80 395.26 60.16 o 22 4 1 1987.26 2013.36 95.66 o 24 4 1 1066.73 1121.09 187.22 o 26 4 1 1.66 -79.65 80.94 o 28 4 1 411.43 423.61 161.22 o 30 4 1 0.79 -93.04 93.04 o -31 5 1 0.07 100.84 155.84 o -29 5 1 367.64 315.46 121.81 o -27 5 1 400.47 353.31 99.76 o -25 5 1 14.00 58.81 106.30 o -23 5 1 35.40 31.32 101.23 o -21 5 1 1578.48 1291.59 94.07 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