#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:23 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180844 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/75/2017583.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_2017583_Fobs loop_ _publ_author_name 'Guzei, Ilia A.' 'Arachchige, Indika' 'Ivanov, Sergei A.' _publ_section_title ; Two polymorphs of chlorido(cyclohexyldiphenylphosphine)gold(I) ; _journal_coeditor_code SQ3235 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m55 _journal_page_last m57 _journal_volume 66 _journal_year 2010 _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 119.786 _cell_angle_gamma 90.000 _cell_length_a 13.1440 _cell_length_b 11.4900 _cell_length_c 13.1056 _exptl_crystal_F_000 960.00 _reflns_d_resolution_high 0.7486 _cod_data_source_file sq3235Itsup3.hkl _cod_data_source_block It #BEGIN Tags that were not found in dictionaries: _shelx_title ' IVANOV03 IN P2(1)/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 249.82 _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 1 0 0 2211.94 2535.46 165.63 o 3 0 0 3758.01 4132.54 175.40 o 5 0 0 3168.98 3223.12 127.64 o 7 0 0 7291.85 7154.96 236.74 o 8 0 0 38475.54 38643.96 1616.16 o 9 0 0 20622.39 20343.37 590.44 o 10 0 0 15200.04 15235.14 484.66 o 11 0 0 4870.92 4968.82 185.52 o 12 0 0 9041.83 9245.44 333.96 o 13 0 0 7847.95 8034.48 293.96 o 14 0 0 1368.90 1448.82 69.26 o 15 0 0 5832.88 6058.67 229.46 o 2 1 0 752.28 825.22 26.54 o 4 1 0 2568.77 2662.54 65.37 o 5 1 0 19292.87 19250.77 579.73 o 6 1 0 4911.44 4963.32 115.03 o 7 1 0 11273.03 11703.19 254.34 o 8 1 0 11887.29 12071.36 263.24 o 9 1 0 18958.59 18893.36 452.27 o 10 1 0 5797.82 5786.06 141.28 o 11 1 0 2259.83 2333.17 58.64 o 12 1 0 4412.70 4595.30 122.55 o 13 1 0 2049.67 2152.35 64.59 o 14 1 0 3567.36 3753.38 104.70 o 15 1 0 603.61 641.24 34.30 o 0 2 0 3221.96 3642.61 237.42 o 1 2 0 1020.84 1146.08 44.90 o 3 2 0 14.13 4.31 4.89 o 4 2 0 4398.53 4588.31 102.74 o 5 2 0 125.24 133.13 6.51 o 6 2 0 475.42 474.68 13.88 o 7 2 0 1415.43 1533.00 36.20 o 8 2 0 1127.05 1232.36 34.39 o 9 2 0 916.83 936.80 32.19 o 10 2 0 571.46 591.04 21.80 o 11 2 0 390.56 436.14 19.23 o 12 2 0 13.56 24.17 9.61 o 13 2 0 9.74 20.04 13.28 o 14 2 0 190.60 219.63 20.93 o 15 2 0 73.89 74.14 18.47 o 2 3 0 4350.27 4734.67 99.73 o 3 3 0 15707.33 15869.51 424.66 o 4 3 0 2722.62 2827.31 65.09 o 5 3 0 17903.75 18680.62 434.81 o 6 3 0 3854.20 4174.77 95.19 o 7 3 0 17688.39 18024.58 415.32 o 8 3 0 3586.77 3763.30 92.15 o 9 3 0 5834.88 6055.07 159.66 o 10 3 0 5568.40 5859.68 155.27 o 11 3 0 7889.75 8289.24 200.62 o 12 3 0 4744.04 4993.43 134.85 o 13 3 0 3001.11 3062.28 87.23 o 14 3 0 3572.62 3803.16 115.54 o 1 4 0 1184.07 1380.17 27.54 o 3 4 0 1109.01 1209.18 26.65 o 5 4 0 6521.39 7240.89 145.34 o 6 4 0 19615.87 20034.55 394.98 o 7 4 0 2484.96 2656.54 66.42 o 8 4 0 13645.47 14109.58 314.61 o 9 4 0 4247.86 4418.94 118.94 o 10 4 0 8527.85 8424.21 240.12 o 11 4 0 2770.20 2928.09 92.56 o 12 4 0 4961.96 5035.33 136.69 o 13 4 0 2999.52 3244.59 88.62 o 14 4 0 2013.46 2007.12 67.95 o 1 5 0 4866.03 5345.39 99.68 o 2 5 0 5.21 9.35 3.88 o 3 5 0 2681.41 2925.69 58.28 o 4 5 0 567.82 636.95 15.98 o 5 5 0 3327.67 3701.54 74.11 o 6 5 0 150.02 193.64 8.53 o 7 5 0 2422.31 2546.75 62.22 o 8 5 0 119.41 131.31 14.27 o 9 5 0 810.67 801.25 29.99 o 10 5 0 43.08 82.13 11.78 o 11 5 0 1050.74 1118.34 39.13 o 12 5 0 112.95 133.23 15.93 o 13 5 0 684.17 705.51 31.74 o 14 5 0 7.95 17.14 15.47 o 0 6 0 33915.04 35239.05 1108.88 o 1 6 0 191.65 250.16 9.41 o 2 6 0 39743.81 40223.19 2863.89 o 3 6 0 2970.87 3266.08 67.46 o 4 6 0 26893.53 26264.70 558.55 o 5 6 0 3175.95 3261.17 65.31 o 6 6 0 17670.22 18320.30 399.59 o 7 6 0 4156.17 4277.85 94.96 o 8 6 0 11365.61 11645.77 273.97 o 9 6 0 2633.70 2690.80 70.15 o 10 6 0 4532.85 4712.32 128.20 o 11 6 0 4053.34 4153.07 115.18 o 12 6 0 2203.46 2314.70 70.61 o 13 6 0 2425.90 2616.53 83.76 o 14 6 0 821.82 869.03 41.42 o 2 7 0 3047.52 3262.36 68.28 o 3 7 0 44370.02 41594.59 1645.84 o 4 7 0 2894.69 2911.23 61.45 o 5 7 0 36683.39 36138.05 826.13 o 6 7 0 3805.60 4071.13 92.46 o 7 7 0 29579.44 29383.17 644.80 o 8 7 0 7464.56 7532.02 189.53 o 9 7 0 15580.84 16458.68 386.27 o 10 7 0 6003.15 6424.48 171.39 o 11 7 0 8134.27 8499.64 224.39 o 12 7 0 6995.98 7627.11 216.19 o 13 7 0 3546.33 3770.63 115.30 o 0 8 0 17276.34 18497.95 448.26 o 1 8 0 153.51 192.59 9.42 o 2 8 0 13845.43 14476.36 276.85 o 3 8 0 1214.15 1246.95 29.42 o 4 8 0 10289.49 10377.37 206.48 o 5 8 0 1682.04 1724.34 40.43 o 6 8 0 7544.53 7908.07 174.74 o 7 8 0 2133.40 2246.48 59.48 o 8 8 0 5577.94 5590.02 144.27 o 9 8 0 3595.24 3694.28 94.65 o 10 8 0 1551.46 1568.20 54.99 o 11 8 0 3402.45 3455.61 105.65 o 12 8 0 1105.77 1211.42 48.53 o 1 9 0 251.58 269.30 12.94 o 2 9 0 26.73 46.18 7.35 o 3 9 0 256.79 300.71 13.31 o 4 9 0 487.23 522.08 17.31 o 5 9 0 20.86 49.35 8.71 o 6 9 0 119.32 130.93 11.33 o 7 9 0 16.78 49.40 10.60 o 8 9 0 62.37 57.14 10.02 o 9 9 0 566.85 548.81 25.97 o 10 9 0 871.57 920.77 35.85 o 11 9 0 78.42 95.36 18.40 o 12 9 0 133.82 162.59 21.38 o 0 10 0 21348.14 21731.50 674.94 o 1 10 0 1104.30 1175.82 34.13 o 2 10 0 17701.98 17929.77 373.02 o 3 10 0 669.42 715.05 21.67 o 4 10 0 11507.14 11660.25 233.67 o 5 10 0 1155.31 1202.80 33.44 o 6 10 0 7964.51 7944.27 177.47 o 7 10 0 2871.84 2813.12 74.46 o 8 10 0 6164.55 6209.37 151.85 o 9 10 0 3021.74 3242.97 91.12 o 10 10 0 2566.90 2638.20 77.33 o 11 10 0 2926.95 2927.14 93.48 o 1 11 0 20783.43 20724.41 474.45 o 2 11 0 9.46 37.07 10.69 o 3 11 0 20460.82 20489.21 425.21 o 4 11 0 1002.04 1042.02 32.08 o 5 11 0 16721.04 16402.42 357.18 o 6 11 0 1581.10 1572.65 43.73 o 7 11 0 11582.19 11261.87 268.81 o 8 11 0 938.19 1015.83 34.99 o 9 11 0 7798.67 7676.24 198.39 o 10 11 0 2860.60 2866.96 84.27 o 0 12 0 984.35 1127.14 54.84 o 1 12 0 686.33 668.03 26.19 o 2 12 0 611.09 694.23 26.84 o 3 12 0 48.01 63.08 12.80 o 4 12 0 1170.06 1265.58 41.55 o 5 12 0 4.34 7.20 12.19 o 6 12 0 1144.33 1195.74 40.00 o 7 12 0 281.50 297.99 20.53 o 8 12 0 1128.19 1118.72 42.62 o 9 12 0 55.61 96.25 18.47 o 1 13 0 7649.91 7458.58 178.49 o 2 13 0 93.04 109.24 14.91 o 3 13 0 7450.15 7224.52 186.01 o 4 13 0 276.26 288.23 22.07 o 5 13 0 5653.39 5484.73 145.27 o 6 13 0 609.70 662.09 35.07 o 7 13 0 3268.03 3137.37 92.07 o 8 13 0 975.37 962.58 44.33 o 0 14 0 9821.31 9549.25 333.80 o 1 14 0 24.15 43.56 14.26 o 2 14 0 11387.26 11047.71 259.68 o 3 14 0 567.41 583.37 30.92 o 4 14 0 10651.28 10400.22 264.15 o 5 14 0 2105.65 2133.85 69.90 o 6 14 0 5786.16 5668.77 178.02 o 1 15 0 2982.59 2975.26 80.76 o 2 15 0 56.23 72.65 18.19 o 3 15 0 2853.85 2819.40 83.75 o -15 1 1 4282.43 4449.06 131.89 o -14 1 1 350.16 374.29 25.95 o -13 1 1 8009.36 7969.60 224.37 o -12 1 1 2335.98 2491.92 77.68 o -11 1 1 9711.56 9676.58 267.99 o -10 1 1 4374.36 4631.27 131.89 o -9 1 1 15676.64 15392.59 398.48 o -8 1 1 5705.89 5667.79 136.47 o -7 1 1 26556.11 26738.11 661.31 o -6 1 1 11799.09 12176.79 302.90 o -2 1 1 15599.93 16367.16 1232.47 o 2 1 1 21630.54 22805.96 1716.76 o 3 1 1 17508.41 16612.51 522.64 o 4 1 1 35683.87 31082.43 2266.55 o 5 1 1 4432.60 3918.54 94.07 o 6 1 1 26469.64 26640.08 726.86 o 7 1 1 2958.08 2747.19 62.53 o 8 1 1 16537.32 16802.81 358.95 o 9 1 1 907.16 601.39 22.89 o 10 1 1 9816.42 9967.64 227.28 o 11 1 1 659.95 517.22 21.83 o 12 1 1 7645.43 7764.49 190.03 o 13 1 1 88.54 72.97 14.93 o 14 1 1 4301.79 4355.47 130.40 o -15 2 1 102.50 89.52 21.30 o -14 2 1 6711.66 6736.59 213.08 o -13 2 1 435.47 423.05 25.90 o -12 2 1 9915.90 9959.73 276.47 o -11 2 1 1382.36 1435.90 41.69 o -10 2 1 10287.27 9400.38 242.54 o -9 2 1 2647.09 2786.53 76.74 o -8 2 1 19850.93 19217.95 421.83 o -7 2 1 4655.52 4754.21 107.18 o -6 2 1 26575.93 24921.43 749.74 o -5 2 1 16057.69 16303.90 436.07 o -4 2 1 23423.74 23450.99 1281.41 o -1 2 1 22449.45 20910.34 1575.69 o 0 2 1 15118.84 16908.78 1920.18 o 4 2 1 5896.91 5566.54 140.10 o 5 2 1 36600.35 37961.25 2023.96 o 6 2 1 1260.12 1047.83 32.45 o 7 2 1 25366.75 25691.51 539.11 o 8 2 1 547.88 393.99 20.59 o 9 2 1 18017.76 18374.87 392.92 o 10 2 1 1117.97 1091.05 34.27 o 11 2 1 10521.29 10547.44 253.28 o 12 2 1 393.95 377.81 20.25 o 13 2 1 7408.21 7268.27 192.36 o 14 2 1 429.57 480.85 29.93 o -15 3 1 1158.92 1199.72 54.61 o -14 3 1 15.77 20.43 17.10 o -13 3 1 1725.34 1713.51 65.76 o -12 3 1 32.93 44.16 12.56 o -11 3 1 2056.95 2054.90 60.92 o -10 3 1 478.12 517.01 22.74 o -9 3 1 2759.99 2716.05 68.68 o -8 3 1 835.81 816.38 24.92 o -7 3 1 3654.62 3609.85 80.72 o -6 3 1 2046.59 2135.40 49.57 o -5 3 1 2483.56 2532.91 62.16 o -4 3 1 5037.47 5149.52 111.56 o -3 3 1 2195.89 2476.54 105.76 o -2 3 1 612.41 751.41 45.34 o -1 3 1 4532.47 4644.68 108.05 o 0 3 1 14022.23 13138.25 826.19 o 1 3 1 1999.91 2178.41 52.79 o 2 3 1 9748.42 10475.95 230.93 o 3 3 1 1421.80 1223.76 48.19 o 4 3 1 4627.15 4671.71 98.94 o 5 3 1 494.87 514.18 19.49 o 6 3 1 3698.26 3704.29 77.22 o 7 3 1 2224.34 2447.16 52.66 o 8 3 1 3983.32 4159.58 93.08 o 9 3 1 478.00 483.16 16.83 o 10 3 1 3210.47 3384.77 87.02 o 11 3 1 8.52 17.40 11.33 o 12 3 1 2365.09 2499.07 74.03 o 13 3 1 62.97 69.90 14.58 o 14 3 1 1127.38 1136.00 46.49 o -15 4 1 148.67 110.45 27.56 o -14 4 1 1383.33 1408.85 59.23 o -13 4 1 86.14 77.14 16.66 o -12 4 1 1739.47 1818.10 62.28 o -11 4 1 134.73 144.05 16.01 o -10 4 1 2716.53 2764.97 85.57 o -9 4 1 326.75 296.00 21.75 o -8 4 1 3595.79 3495.96 124.05 o -7 4 1 1867.21 1986.05 47.05 o -6 4 1 3035.98 2887.35 74.25 o -5 4 1 1505.67 1568.01 36.63 o -4 4 1 3581.52 3761.23 82.13 o -3 4 1 5048.16 5273.78 114.36 o -2 4 1 1510.67 1578.35 59.71 o -1 4 1 8102.50 8609.28 229.79 o 0 4 1 3382.35 3494.57 99.94 o 1 4 1 6803.91 6937.63 210.32 o 2 4 1 1547.81 1572.33 90.27 o 3 4 1 5449.36 5565.19 107.27 o 4 4 1 339.64 347.58 23.65 o 5 4 1 8591.06 9507.68 215.03 o 6 4 1 1161.00 1236.04 28.32 o 7 4 1 5736.86 5973.27 122.65 o 8 4 1 1278.13 1309.97 31.26 o 9 4 1 3339.54 3459.13 95.42 o 10 4 1 326.99 361.77 20.77 o 11 4 1 1629.03 1665.04 53.40 o 12 4 1 403.18 449.74 25.46 o 13 4 1 1480.79 1629.63 54.47 o 14 4 1 705.89 751.06 32.18 o -14 5 1 274.73 284.46 25.01 o -13 5 1 10978.35 11459.29 348.95 o -12 5 1 1257.13 1301.65 49.33 o -11 5 1 14368.54 15146.24 423.25 o -10 5 1 2255.82 2413.39 81.94 o -9 5 1 24050.29 24684.83 613.30 o -8 5 1 8386.55 8682.06 232.49 o -7 5 1 23687.97 24032.94 537.17 o -6 5 1 15875.97 15714.81 357.08 o -5 5 1 26430.82 25263.61 627.14 o -4 5 1 26407.72 25500.79 564.58 o -3 5 1 21262.18 21655.97 514.84 o -2 5 1 34829.13 30098.17 1116.85 o -1 5 1 21298.37 20890.25 447.64 o 0 5 1 44134.09 35160.21 2652.60 o 1 5 1 17284.59 16894.44 361.74 o 2 5 1 37980.70 35341.08 1853.21 o 3 5 1 10368.84 10484.07 381.78 o 4 5 1 36006.70 35928.18 1095.06 o 5 5 1 4814.89 4522.20 143.18 o 6 5 1 29062.58 28951.90 601.32 o 7 5 1 1745.31 1212.07 121.08 o 8 5 1 24021.88 24199.04 531.30 o 9 5 1 473.75 263.90 20.09 o 10 5 1 14448.10 14702.35 375.79 o 11 5 1 738.82 735.22 31.17 o 12 5 1 8572.38 8774.84 231.26 o 13 5 1 485.60 510.83 28.33 o -14 6 1 4918.68 4936.71 161.63 o -13 6 1 455.97 491.83 33.46 o -12 6 1 8280.72 8715.62 304.02 o -11 6 1 2194.78 2283.10 80.63 o -10 6 1 8714.94 8782.07 237.95 o -9 6 1 4068.44 4464.93 125.01 o -8 6 1 18203.19 18120.43 478.03 o -7 6 1 9781.67 9675.39 222.59 o -6 6 1 18976.41 18769.73 403.46 o -5 6 1 13891.35 13828.33 264.81 o -4 6 1 24051.08 24549.97 485.43 o -3 6 1 28832.54 27042.46 808.92 o -2 6 1 19913.78 20647.53 428.34 o -1 6 1 31286.29 31521.91 955.81 o 0 6 1 22859.19 23952.62 461.25 o 1 6 1 38038.02 32816.74 1951.35 o 2 6 1 10440.32 10072.78 295.82 o 3 6 1 25748.13 25343.61 493.58 o 4 6 1 8456.37 8657.80 184.26 o 5 6 1 24725.64 24981.28 472.02 o 6 6 1 2470.25 2062.93 155.62 o 7 6 1 17107.69 17465.52 387.46 o 8 6 1 865.47 516.70 41.09 o 9 6 1 11583.48 11773.95 302.04 o 10 6 1 507.47 317.36 26.24 o 11 6 1 5181.91 5244.42 163.50 o 12 6 1 163.47 162.74 21.48 o 13 6 1 4547.04 4795.71 134.05 o -14 7 1 92.17 108.38 23.61 o -13 7 1 142.32 167.01 24.74 o -12 7 1 41.16 45.66 18.85 o -11 7 1 64.11 91.19 19.10 o -10 7 1 251.25 239.91 21.07 o -9 7 1 281.40 261.62 18.67 o -8 7 1 215.89 192.58 18.45 o -7 7 1 61.64 80.03 16.36 o -6 7 1 245.14 210.49 21.90 o -5 7 1 222.81 234.50 10.67 o -4 7 1 208.73 278.37 16.41 o -3 7 1 33.21 66.47 9.04 o -2 7 1 47.14 75.00 7.07 o -1 7 1 1567.38 1697.39 35.02 o 0 7 1 1314.92 1513.47 30.17 o 1 7 1 224.65 253.09 10.57 o 2 7 1 86.45 110.66 7.93 o 3 7 1 782.87 820.64 25.69 o 4 7 1 338.11 399.87 13.73 o 5 7 1 1137.03 1091.61 36.37 o 6 7 1 296.36 287.79 14.12 o 7 7 1 732.98 736.22 24.51 o 8 7 1 243.76 262.20 15.25 o 9 7 1 634.28 673.07 26.49 o 10 7 1 228.99 245.85 19.61 o 11 7 1 184.58 187.39 18.74 o 12 7 1 88.11 89.80 17.06 o 13 7 1 35.47 43.64 18.30 o -13 8 1 286.93 323.99 30.97 o -12 8 1 2426.10 2599.51 94.32 o -11 8 1 960.70 1074.16 50.13 o -10 8 1 4428.26 4508.07 118.76 o -9 8 1 360.12 367.52 20.23 o -8 8 1 3817.32 3559.87 98.58 o -7 8 1 1830.16 1859.30 42.82 o -6 8 1 8585.75 8868.21 194.97 o -5 8 1 6635.35 6630.04 138.78 o -4 8 1 9012.85 9297.71 185.79 o -3 8 1 9057.79 9404.69 181.78 o -2 8 1 6760.49 7323.87 140.83 o -1 8 1 8518.84 9062.88 163.23 o 0 8 1 7237.35 7658.46 146.64 o 1 8 1 7580.28 7862.87 148.16 o 2 8 1 7686.46 7966.45 159.78 o 3 8 1 11894.19 12295.35 236.05 o 4 8 1 2867.02 2899.83 75.97 o 5 8 1 11460.75 11657.80 235.27 o 6 8 1 1231.96 1175.01 32.69 o 7 8 1 7712.26 7718.38 175.68 o 8 8 1 634.66 647.72 23.94 o 9 8 1 4114.45 4302.76 109.53 o 10 8 1 213.48 154.43 19.49 o 11 8 1 3422.11 3663.28 118.57 o 12 8 1 90.33 112.45 19.74 o -12 9 1 925.98 1001.80 45.03 o -11 9 1 7201.54 7402.18 210.45 o -10 9 1 455.82 500.41 25.07 o -9 9 1 7637.36 7198.72 191.13 o -8 9 1 1280.74 1343.08 43.35 o -7 9 1 10285.00 10015.80 228.71 o -6 9 1 2805.06 2912.50 69.06 o -5 9 1 9750.14 9896.40 208.31 o -4 9 1 6872.74 6914.79 139.65 o -3 9 1 6207.68 6373.03 165.23 o -2 9 1 8417.21 8319.27 207.13 o -1 9 1 7237.62 7653.98 149.63 o 0 9 1 5803.63 6112.22 135.98 o 1 9 1 2537.39 2944.00 91.76 o 2 9 1 12049.10 12178.40 232.55 o 3 9 1 2113.05 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