#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181242 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232040.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_2232040_Fobs loop_ _publ_author_name 'Sithole, Sicelo V.' 'Staples, Richard J.' 'Van Zyl, Werner E.' _publ_section_title ; A second polymorph of chlorido(hydroxydiphenylphosphane)gold(I) ; _journal_coeditor_code RU2011 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1328 _journal_page_last m1329 _journal_volume 67 _journal_year 2011 _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 106.483 _cell_angle_gamma 90.000 _cell_length_a 29.2734 _cell_length_b 10.2321 _cell_length_c 17.5643 _exptl_crystal_F_000 3232.00 _reflns_d_resolution_high 0.8287 _cod_data_source_file ru2011Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VS5_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1351.01 _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 168988.52 185065.48 4581.52 o 6 0 0 53564.52 58314.27 1492.51 o 8 0 0 277208.16 297045.06 7339.17 o 10 0 0 7995.06 7505.04 292.07 o 12 0 0 488170.47 499395.06 12326.41 o 14 0 0 665428.62 663720.94 16402.21 o 16 0 0 8444.09 7611.53 355.74 o 18 0 0 67602.54 67504.43 2282.73 o 20 0 0 3122.31 3545.28 400.22 o 22 0 0 291.11 336.28 266.90 o 24 0 0 54822.98 52716.46 3222.32 o 26 0 0 287649.72 292741.28 10055.72 o 28 0 0 95627.34 99693.35 5909.03 o 30 0 0 14779.80 13183.02 1796.90 o 32 0 0 23852.32 25467.59 2539.85 o 1 1 0 771577.06 732608.00 15893.55 o 3 1 0 57045.00 59066.23 1960.45 o 5 1 0 55236.11 58092.16 1051.58 o 7 1 0 32275.08 33887.13 697.53 o 9 1 0 17155.22 18087.59 424.98 o 11 1 0 110934.73 118402.33 2147.94 o 13 1 0 493315.50 492897.19 9537.57 o 15 1 0 262607.56 256315.17 6293.56 o 17 1 0 977.77 1140.05 138.78 o 19 1 0 27328.37 28104.31 845.41 o 21 1 0 4398.89 4683.17 302.46 o 23 1 0 2451.73 1916.58 408.99 o 25 1 0 95328.34 94917.47 2793.84 o 27 1 0 172646.72 174642.52 4813.37 o 29 1 0 21544.10 21215.17 996.13 o 31 1 0 13939.83 13675.33 1394.05 o 33 1 0 11306.50 12751.12 1404.35 o 0 2 0 273720.62 287497.59 7092.43 o 2 2 0 6737.41 7429.17 175.75 o 4 2 0 3889.35 4668.06 134.24 o 6 2 0 11848.93 12731.24 340.26 o 8 2 0 16158.81 16008.67 399.12 o 10 2 0 114479.57 119847.24 2315.60 o 12 2 0 159243.12 159048.00 3084.65 o 14 2 0 129584.62 129009.58 2573.99 o 16 2 0 66750.63 66720.94 1421.54 o 18 2 0 8239.12 7724.47 312.58 o 20 2 0 455.36 505.50 168.78 o 22 2 0 18271.14 17589.15 796.41 o 24 2 0 9858.35 10082.99 633.78 o 26 2 0 59377.68 59243.07 2345.07 o 28 2 0 29488.63 29570.40 1561.94 o 30 2 0 2142.65 1440.07 628.57 o 32 2 0 2767.85 2947.76 532.46 o 1 3 0 2270.49 2717.19 151.96 o 3 3 0 50437.57 51486.82 954.67 o 5 3 0 100588.90 101419.31 1823.82 o 7 3 0 399.04 659.98 67.33 o 9 3 0 121163.34 118754.91 2149.01 o 11 3 0 104143.92 107215.10 2278.15 o 13 3 0 4479.36 5217.45 352.86 o 15 3 0 108.90 201.25 167.09 o 17 3 0 48610.73 48975.93 1390.18 o 19 3 0 22840.11 21889.60 830.45 o 21 3 0 11835.76 11779.56 654.42 o 23 3 0 55017.45 52935.41 1770.57 o 25 3 0 7061.39 7361.98 651.97 o 27 3 0 2907.46 4007.31 672.22 o 29 3 0 2631.92 2745.76 475.55 o 31 3 0 14339.71 14699.32 914.09 o 0 4 0 457717.19 466976.94 11503.64 o 2 4 0 15773.49 16902.96 410.03 o 4 4 0 453545.91 462637.66 8063.58 o 6 4 0 92142.66 89979.73 1649.51 o 8 4 0 74670.61 73564.33 1371.18 o 10 4 0 67295.15 64853.11 1229.05 o 12 4 0 63340.87 58722.55 1454.30 o 14 4 0 183785.58 178490.41 3647.35 o 16 4 0 6144.01 5734.49 355.04 o 18 4 0 65268.53 63557.86 1882.96 o 20 4 0 4551.79 4801.54 366.24 o 22 4 0 75201.27 75045.45 2074.88 o 24 4 0 1880.41 1871.85 787.36 o 26 4 0 41729.29 40942.33 1522.79 o 28 4 0 7613.19 8432.05 697.17 o 30 4 0 33568.85 34983.49 1430.30 o 32 4 0 21191.54 20555.14 1116.89 o 1 5 0 257277.34 255493.09 4513.14 o 3 5 0 38232.01 38470.98 774.19 o 5 5 0 132491.88 130575.95 2553.72 o 7 5 0 783.97 990.84 102.62 o 9 5 0 89115.33 88154.31 2073.14 o 11 5 0 11206.07 11386.90 383.28 o 13 5 0 287770.91 276865.50 5559.24 o 15 5 0 58879.44 53928.03 1625.99 o 17 5 0 41365.84 39327.34 1127.17 o 19 5 0 19054.10 18448.82 688.56 o 21 5 0 8508.98 7794.21 482.60 o 23 5 0 5456.46 4834.61 421.19 o 25 5 0 42358.22 40573.17 1500.99 o 27 5 0 82696.70 80719.44 2562.38 o 29 5 0 62.20 347.70 411.01 o 0 6 0 337631.25 337478.00 8424.64 o 2 6 0 99052.15 97032.72 1802.22 o 4 6 0 438.03 567.70 108.50 o 6 6 0 8338.99 8040.68 270.16 o 8 6 0 765.53 832.91 152.79 o 10 6 0 308.61 429.24 145.38 o 12 6 0 42274.66 41993.74 1017.31 o 14 6 0 73363.39 70138.46 1784.43 o 16 6 0 25528.94 24990.80 855.39 o 18 6 0 1030.18 1145.03 252.20 o 20 6 0 5749.89 5346.15 426.87 o 22 6 0 5447.82 4572.17 471.01 o 24 6 0 24346.83 21325.61 1004.33 o 26 6 0 59736.51 59611.96 2038.23 o 28 6 0 31177.43 29839.06 1317.97 o 1 7 0 109493.84 110447.52 2059.41 o 3 7 0 89760.52 87909.05 1669.42 o 5 7 0 53164.41 52205.57 1205.96 o 7 7 0 2860.09 2774.57 270.55 o 9 7 0 60659.77 58144.34 1333.38 o 11 7 0 49913.62 50304.76 1194.91 o 13 7 0 22976.62 23458.88 778.31 o 15 7 0 37078.23 36457.66 1097.49 o 17 7 0 27268.68 27513.77 924.21 o 19 7 0 3991.29 3279.86 344.71 o 21 7 0 35480.54 34758.26 1139.07 o 23 7 0 53190.23 52627.89 1557.94 o 25 7 0 22086.04 22393.94 1092.28 o 27 7 0 13640.34 13771.07 1502.59 o 0 8 0 2466.07 2524.39 266.39 o 2 8 0 39392.01 38933.72 964.61 o 4 8 0 150335.36 149058.72 3115.20 o 6 8 0 11673.90 11232.75 440.67 o 8 8 0 68823.28 66841.92 1529.13 o 10 8 0 227806.66 225463.70 4634.70 o 12 8 0 43322.66 42272.44 1210.08 o 14 8 0 2333.40 1637.23 304.25 o 16 8 0 51927.06 49742.60 1424.79 o 18 8 0 70483.05 68105.32 1851.55 o 20 8 0 1715.49 1702.45 342.58 o 22 8 0 78171.46 74733.88 2053.97 o 24 8 0 48766.95 47984.19 1501.44 o 1 9 0 5233.15 4946.12 394.29 o 3 9 0 99493.04 104469.91 2281.60 o 5 9 0 156408.19 157593.59 3320.40 o 7 9 0 16104.04 16471.23 582.07 o 9 9 0 204726.11 206566.48 4295.70 o 11 9 0 76808.89 77368.91 2006.33 o 13 9 0 155.00 12.38 268.26 o 15 9 0 13465.15 13667.05 652.40 o 17 9 0 96461.42 93138.74 2410.64 o 19 9 0 20856.87 21920.86 881.14 o 21 9 0 35127.91 32840.24 1153.10 o 23 9 0 52847.82 51089.77 1583.47 o 0 10 0 2562.11 2301.31 464.56 o 2 10 0 9422.29 9593.19 550.99 o 4 10 0 75571.48 77354.80 2104.07 o 6 10 0 25516.19 26815.39 814.28 o 8 10 0 14435.03 14976.82 593.12 o 10 10 0 65770.53 66378.64 1798.26 o 12 10 0 8915.71 9104.45 558.23 o 14 10 0 392.76 -50.10 279.10 o 16 10 0 15725.43 16331.41 768.33 o 18 10 0 12756.41 12772.99 692.59 o 1 11 0 11800.53 12266.72 652.57 o 3 11 0 5755.34 5176.67 461.76 o 5 11 0 1667.41 1538.01 347.09 o 7 11 0 3591.63 3082.44 398.33 o 9 11 0 11.12 -94.04 286.46 o 11 11 0 5926.83 5468.63 473.21 o 13 11 0 5572.61 5271.98 485.44 o 15 11 0 882.01 695.99 352.47 o 0 12 0 9704.73 9750.81 897.41 o 2 12 0 28.90 -285.12 292.45 o 4 12 0 9738.47 11026.28 675.50 o 6 12 0 3021.10 3472.07 439.41 o -33 1 1 4572.30 5614.73 1057.65 o -31 1 1 672.77 1252.21 730.29 o -29 1 1 501.11 738.44 356.42 o -27 1 1 20497.81 20251.35 943.85 o -25 1 1 92389.23 90339.78 3182.04 o -23 1 1 19158.31 18649.00 644.96 o -21 1 1 11332.19 11319.50 720.72 o -19 1 1 220.49 73.76 142.50 o -17 1 1 71314.06 71897.57 1761.05 o -15 1 1 13017.56 13313.88 481.32 o -13 1 1 129523.65 132276.53 2619.47 o -11 1 1 124201.58 124280.99 2436.34 o -9 1 1 5199.13 5346.91 184.32 o -7 1 1 67172.99 69071.84 1575.23 o -5 1 1 259.48 447.56 53.46 o -3 1 1 171436.92 179451.80 3527.90 o -1 1 1 19541.82 22627.59 419.18 o 1 1 1 342781.97 360871.59 7809.16 o 3 1 1 104130.09 106479.14 2537.72 o 5 1 1 4891.85 5188.55 145.95 o 7 1 1 27590.32 31025.15 638.76 o 9 1 1 133796.11 141974.69 2544.78 o 11 1 1 3672.49 4237.41 299.42 o 13 1 1 144395.61 145138.70 2862.28 o 15 1 1 57451.84 53674.80 1440.75 o 17 1 1 1319.05 1303.26 151.30 o 19 1 1 39272.82 39172.46 1046.94 o 21 1 1 2299.54 2381.71 243.98 o 23 1 1 10153.50 9285.93 596.33 o 25 1 1 8243.07 8756.04 607.94 o 27 1 1 58198.19 58606.65 1940.13 o 29 1 1 20634.96 20848.24 1543.71 o 31 1 1 3441.77 6003.25 1005.21 o 33 1 1 6806.89 7111.77 1128.86 o -32 2 1 2788.17 3146.36 529.68 o -30 2 1 14538.22 14147.42 847.68 o -28 2 1 8968.93 9335.77 681.51 o -26 2 1 163204.56 161176.55 6831.48 o -24 2 1 62604.53 64569.68 2039.39 o -22 2 1 1351.19 1329.64 304.10 o -20 2 1 1460.68 1783.74 286.79 o -18 2 1 70480.17 67614.22 1458.57 o -16 2 1 33593.30 31999.39 797.71 o -14 2 1 100581.93 96518.76 1959.74 o -12 2 1 639682.06 614855.44 15240.32 o -10 2 1 118085.66 115881.82 2471.47 o -8 2 1 81087.08 85100.73 1656.51 o -6 2 1 53208.32 54599.06 1009.43 o -4 2 1 36677.28 38906.76 727.92 o -2 2 1 29772.13 33108.03 671.50 o 0 2 1 177050.47 189368.52 3597.47 o 2 2 1 478628.56 496767.16 8643.54 o 4 2 1 94050.73 99473.48 2005.35 o 6 2 1 6227.91 6511.32 348.77 o 8 2 1 1002.79 1087.59 89.87 o 10 2 1 25072.20 26013.24 539.41 o 12 2 1 101121.09 104172.14 1911.82 o 14 2 1 457674.72 455341.75 8010.87 o 16 2 1 188456.69 190823.20 3761.45 o 18 2 1 33778.95 33395.09 811.41 o 20 2 1 63610.71 59119.82 1835.63 o 22 2 1 14009.06 13038.73 687.85 o 24 2 1 12204.87 11309.17 679.41 o 26 2 1 59381.36 58722.98 1930.44 o 28 2 1 128334.05 129005.62 3722.08 o 30 2 1 19128.70 19600.87 1023.90 o 32 2 1 18178.03 17142.44 1512.79 o -33 3 1 1771.98 1786.86 511.96 o -31 3 1 8614.45 9448.50 1153.09 o -29 3 1 2387.91 2595.46 476.54 o -27 3 1 42340.28 43919.23 2280.83 o -25 3 1 116667.62 113117.84 3282.81 o -23 3 1 39612.88 39007.93 1386.77 o -21 3 1 267.50 302.08 200.07 o -19 3 1 788.69 867.73 266.84 o -17 3 1 15570.25 14597.28 438.52 o -15 3 1 55161.51 54782.90 2051.41 o -13 3 1 518596.41 518326.94 10813.29 o -11 3 1 390054.31 379933.34 10258.75 o -9 3 1 62824.81 64228.86 1559.16 o -7 3 1 1894.18 1794.69 108.24 o -5 3 1 75663.23 79053.98 1438.61 o -3 3 1 21670.31 22561.17 457.79 o -1 3 1 137546.38 143062.69 2533.09 o 1 3 1 561570.88 566323.81 9858.49 o 3 3 1 204056.45 208091.28 3664.58 o 5 3 1 22680.22 24176.87 620.23 o 7 3 1 2170.09 2051.54 143.73 o 9 3 1 442.38 440.10 97.59 o 11 3 1 28273.45 28129.22 928.52 o 13 3 1 376685.66 369157.72 6963.23 o 15 3 1 284375.50 277571.81 5379.62 o 17 3 1 19572.42 18533.49 646.32 o 19 3 1 25198.03 24950.01 815.38 o 21 3 1 1586.99 1524.92 455.06 o 23 3 1 1907.12 1579.76 360.42 o 25 3 1 28712.30 29467.17 1196.78 o 27 3 1 141613.33 143955.20 4747.50 o 29 3 1 70929.07 70900.84 2330.13 o 31 3 1 96.38 -387.37 387.37 o -32 4 1 273.05 770.54 443.14 o -30 4 1 35.56 647.41 400.08 o -28 4 1 5012.68 5251.14 566.06 o -26 4 1 46095.23 44483.51 1590.73 o -24 4 1 75691.04 75657.98 2799.63 o -22 4 1 29444.73 28301.85 1054.90 o -20 4 1 3426.26 3355.03 316.72 o -18 4 1 642.09 694.46 197.05 o -16 4 1 9806.60 8766.45 486.30 o -14 4 1 127874.95 121041.81 4663.97 o -12 4 1 343855.56 336159.25 5933.56 o -10 4 1 217766.98 218883.97 3882.19 o -8 4 1 28066.83 28917.10 636.82 o -6 4 1 298.83 362.65 88.89 o -4 4 1 396.93 720.82 147.94 o -2 4 1 45438.94 46580.60 889.50 o 0 4 1 309131.94 310226.16 5426.81 o 2 4 1 257748.67 259762.48 4573.36 o 4 4 1 69001.87 71531.67 1431.82 o 6 4 1 209.50 375.53 65.63 o 8 4 1 99.69 182.67 108.11 o 10 4 1 23220.66 22576.92 650.17 o 12 4 1 191560.86 178988.41 4307.04 o 14 4 1 293894.69 280299.28 6137.02 o 16 4 1 79757.57 78795.82 1969.50 o 18 4 1 1324.66 1749.63 318.03 o 20 4 1 973.16 821.86 233.74 o 22 4 1 359.76 -268.52 268.52 o 24 4 1 32580.20 35116.37 1671.52 o 26 4 1 77124.54 77713.38 4666.42 o 28 4 1 69466.46 68658.33 4258.83 o 30 4 1 18685.61 18648.52 1797.28 o -31 5 1 2787.40 2953.07 542.25 o -29 5 1 36237.29 36676.22 1468.02 o -27 5 1 25209.54 22976.61 1073.45 o -25 5 1 22422.88 22277.45 1858.51 o -23 5 1 80453.82 75810.47 3201.01 o -21 5 1 125526.19 118498.97 4974.80 o -19 5 1 19414.01 17492.57 670.32 o -17 5 1 44914.41 44428.14 1359.70 o -15 5 1 54215.58 51855.40 1365.09 o -13 5 1 19123.15 19101.28 548.63 o -11 5 1 23620.29 22082.35 651.50 o -9 5 1 125898.47 124405.69 2268.92 o -7 5 1 84524.40 85781.11 1591.11 o -5 5 1 38991.77 40163.52 868.14 o -3 5 1 371144.19 377156.53 6634.56 o -1 5 1 216662.28 221062.81 3926.39 o 1 5 1 25967.01 25495.04 589.55 o 3 5 1 129531.43 130214.12 2353.37 o 5 5 1 236848.30 235613.34 4171.56 o 7 5 1 28640.03 27859.65 591.97 o 9 5 1 128906.12 127046.65 2635.28 o 11 5 1 167152.61 158322.47 3262.43 o 13 5 1 53597.99 51794.67 1198.14 o 15 5 1 13409.78 12285.02 720.72 o 17 5 1 71770.99 70657.44 2394.09 o 19 5 1 32295.29 30800.62 1107.88 o 21 5 1 1699.19 1626.16 294.78 o 23 5 1 56312.20 58235.73 1928.14 o 25 5 1 54513.26 54505.66 2380.95 o 27 5 1 13665.33 12941.77 1351.90 o 29 5 1 7165.44 6683.25 682.07 o -30 6 1 28192.63 28753.30 1918.80 o -28 6 1 26798.18 26486.26 1231.55 o -26 6 1 4206.79 5032.53 1353.15 o -24 6 1 12814.64 13040.52 946.66 o -22 6 1 117567.12 111696.36 2794.87 o -20 6 1 49499.96 47653.86 1365.87 o -18 6 1 12750.35 12604.16 565.58 o -16 6 1 127831.03 123050.53 2949.21 o -14 6 1 7542.36 7613.65 405.78 o -12 6 1 14000.13 14718.04 474.67 o -10 6 1 30184.88 29303.97 751.24 o -8 6 1 277585.06 272699.56 5467.27 o -6 6 1 10476.22 9962.24 308.32 o -4 6 1 174291.67 169183.91 3053.04 o -2 6 1 187961.42 182907.56 3291.91 o 0 6 1 3544.26 3540.65 192.91 o 2 6 1 3155.12 3454.17 188.78 o 4 6 1 133240.94 131397.23 2394.48 o 6 6 1 162280.42 156406.39 3211.50 o 8 6 1 11539.86 11678.66 405.24 o 10 6 1 179890.41 169941.95 3497.91 o 12 6 1 38298.54 35330.22 892.11 o 14 6 1 2497.93 2600.72 280.94 o 16 6 1 4102.19 3628.15 316.71 o 18 6 1 89289.62 84226.59 2144.23 o 20 6 1 37477.99 36912.19 1556.16 o 22 6 1 55099.73 53596.55 1548.13 o 24 6 1 86365.74 88554.23 2731.37 o 26 6 1 9795.72 9983.59 743.26 o 28 6 1 1399.86 1606.01 655.86 o -27 7 1 985.54 583.31 475.50 o -25 7 1 4882.27 5407.39 704.36 o -23 7 1 9194.92 9599.16 587.26 o -21 7 1 30352.06 29706.04 1009.28 o -19 7 1 4614.64 5008.86 476.82 o -17 7 1 87212.55 88437.98 2241.27 o -15 7 1 30087.67 30968.52 956.11 o -13 7 1 5869.07 6167.84 401.55 o -11 7 1 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