#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013187.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_2013187_Fobs loop_ _publ_author_name 'Schulz Lang, Ernesto' 'Burrow, Robert Alan' 'de Marques, Lenice' _publ_section_title ; [4-Amino-N-(pyrimidin-2-yl)benzenesulfonamido-\kN](triphenylphosphine-\kP)gold(I) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m95 _journal_page_last m96 _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 104.085 _cell_angle_gamma 90.000 _cell_length_a 11.8780 _cell_length_b 13.3290 _cell_length_c 16.6770 _exptl_crystal_F_000 1384.00 _reflns_d_resolution_high 0.6992 _[local]_cod_data_source_file na1589Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AuCl(PPh3) - Sulfthiaz in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 394.21 _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 25340.55 25474.13 693.76 o 2 0 0 175.59 232.04 19.03 o 3 0 0 155402.36 166093.67 1865.81 o 4 0 0 6953.37 6076.78 140.62 o 5 0 0 18970.73 18214.68 159.97 o 6 0 0 35548.22 35836.24 262.05 o 7 0 0 31289.37 29374.29 780.36 o 8 0 0 1825.45 1870.41 91.30 o 9 0 0 28016.12 27127.73 384.25 o 10 0 0 13117.76 13506.10 203.16 o 11 0 0 18.73 102.99 62.29 o 12 0 0 19173.43 18710.58 1173.93 o 13 0 0 15076.36 14303.46 322.93 o 14 0 0 1394.64 1549.63 224.19 o 15 0 0 7797.64 7616.36 391.72 o 16 0 0 7695.59 7453.14 410.20 o 1 1 0 50531.29 54022.54 218.56 o 2 1 0 7612.45 7820.16 90.18 o 3 1 0 1564.32 1646.66 37.32 o 4 1 0 34240.42 34897.88 482.99 o 5 1 0 48862.53 50527.34 410.18 o 6 1 0 10890.95 11480.53 188.59 o 7 1 0 8058.23 7811.52 98.33 o 8 1 0 42933.36 42726.11 306.66 o 9 1 0 4374.61 4372.70 89.33 o 10 1 0 626.52 653.41 52.30 o 11 1 0 12159.24 12215.08 166.24 o 12 1 0 4474.94 4372.62 139.10 o 13 1 0 216.24 233.51 86.34 o 14 1 0 9379.79 9316.88 284.89 o 15 1 0 6406.27 6193.05 257.77 o 16 1 0 213.55 134.22 121.73 o 0 2 0 29881.65 31029.84 149.18 o 1 2 0 8633.09 8836.50 136.76 o 2 2 0 33.66 81.45 13.34 o 3 2 0 29984.02 30898.00 337.19 o 4 2 0 531.64 729.61 33.16 o 5 2 0 1080.65 1212.92 43.81 o 6 2 0 10493.78 10837.01 98.67 o 7 2 0 3656.56 3812.35 72.15 o 8 2 0 985.70 1028.37 51.37 o 9 2 0 3406.81 3320.40 93.12 o 10 2 0 2218.53 2191.93 75.99 o 11 2 0 945.07 997.87 72.41 o 12 2 0 895.55 921.53 75.86 o 13 2 0 1097.96 1240.05 114.18 o 14 2 0 909.21 1010.52 118.47 o 15 2 0 344.39 360.39 124.41 o 16 2 0 181.51 147.26 121.47 o 1 3 0 7497.65 7802.87 78.27 o 2 3 0 9929.40 9827.96 88.49 o 3 3 0 1228.82 1218.35 36.94 o 4 3 0 1310.06 1542.59 41.83 o 5 3 0 9197.07 9489.58 142.68 o 6 3 0 4555.61 5027.10 74.92 o 7 3 0 118.29 79.65 28.71 o 8 3 0 5772.21 5846.25 91.24 o 9 3 0 4163.80 3913.51 84.32 o 10 3 0 24.92 2.83 37.70 o 11 3 0 298.07 269.15 57.74 o 12 3 0 298.17 184.33 67.70 o 13 3 0 1003.36 1087.21 113.80 o 14 3 0 1547.35 1500.43 131.35 o 15 3 0 613.32 415.76 126.30 o 16 3 0 23.62 35.68 112.91 o 0 4 0 53029.34 52947.72 1048.79 o 1 4 0 4583.50 4614.25 93.79 o 2 4 0 9027.02 9277.82 155.07 o 3 4 0 31070.23 32905.43 289.99 o 4 4 0 16593.63 16687.37 183.52 o 5 4 0 14420.55 15633.15 205.17 o 6 4 0 10770.99 10831.27 144.01 o 7 4 0 15408.39 14835.76 126.20 o 8 4 0 46.23 86.93 33.06 o 9 4 0 8665.52 8384.21 112.85 o 10 4 0 14071.24 13935.39 171.23 o 11 4 0 809.26 806.62 80.10 o 12 4 0 4001.99 3965.48 133.40 o 13 4 0 6234.13 6275.37 192.98 o 14 4 0 154.26 239.85 91.87 o 15 4 0 1889.35 1949.53 180.09 o 16 4 0 2775.40 2769.03 209.72 o 1 5 0 37804.63 37571.42 300.70 o 2 5 0 68945.78 72833.21 458.84 o 3 5 0 2100.67 2050.14 43.55 o 4 5 0 34221.88 34633.66 219.07 o 5 5 0 58654.45 60703.78 734.33 o 6 5 0 2916.35 2805.10 69.31 o 7 5 0 6568.42 6482.99 91.24 o 8 5 0 25444.92 25708.53 176.02 o 9 5 0 403.45 486.68 46.30 o 10 5 0 4237.91 4430.69 111.67 o 11 5 0 22217.12 21828.85 252.75 o 12 5 0 4907.96 5119.48 147.09 o 13 5 0 124.49 116.05 70.79 o 14 5 0 6652.70 6426.69 206.26 o 15 5 0 4575.52 4640.41 195.64 o 0 6 0 32031.30 31665.17 233.43 o 1 6 0 7682.40 7909.25 81.37 o 2 6 0 12249.18 12419.47 151.23 o 3 6 0 49364.73 49732.77 321.08 o 4 6 0 22277.37 22165.50 251.37 o 5 6 0 109.13 114.79 25.77 o 6 6 0 11682.27 11438.48 120.57 o 7 6 0 17079.99 17316.57 196.70 o 8 6 0 511.63 597.58 46.27 o 9 6 0 11305.23 11402.19 131.54 o 10 6 0 17067.89 17224.58 282.61 o 11 6 0 89.78 68.05 60.78 o 12 6 0 9911.88 10063.84 193.35 o 13 6 0 8699.30 8674.74 201.89 o 14 6 0 2364.82 2345.95 153.55 o 15 6 0 2655.45 2718.90 229.00 o 1 7 0 10136.21 9223.92 216.30 o 2 7 0 5629.34 5327.79 99.87 o 3 7 0 2852.01 2658.97 52.03 o 4 7 0 12277.47 11804.79 99.17 o 5 7 0 7718.52 7646.52 88.16 o 6 7 0 1073.12 1131.80 50.14 o 7 7 0 7653.75 7548.50 168.93 o 8 7 0 20433.04 20674.52 205.62 o 9 7 0 719.10 782.23 64.06 o 10 7 0 18.62 59.48 57.78 o 11 7 0 6650.78 6764.73 159.35 o 12 7 0 91.61 75.15 67.08 o 13 7 0 125.47 4.07 71.61 o 14 7 0 975.88 882.83 157.28 o 15 7 0 1504.57 1316.37 181.71 o 0 8 0 2182.25 1975.34 74.65 o 1 8 0 178.67 212.89 25.75 o 2 8 0 1453.36 1294.06 49.21 o 3 8 0 1491.58 1483.80 46.64 o 4 8 0 581.90 635.29 38.76 o 5 8 0 1876.99 1798.61 56.34 o 6 8 0 29.17 40.53 29.31 o 7 8 0 2159.29 2149.97 66.93 o 8 8 0 147.83 156.12 39.92 o 9 8 0 1726.53 1775.52 94.74 o 10 8 0 382.34 424.47 71.46 o 11 8 0 81.78 1.53 76.72 o 12 8 0 2.79 42.35 86.04 o 13 8 0 625.17 475.36 107.97 o 14 8 0 362.07 439.89 142.92 o 1 9 0 4049.43 3828.00 63.62 o 2 9 0 9015.47 8680.93 84.44 o 3 9 0 1245.56 1241.23 48.11 o 4 9 0 4171.17 4122.65 69.65 o 5 9 0 15002.85 15153.69 125.94 o 6 9 0 283.59 279.44 41.59 o 7 9 0 4246.37 4103.86 98.06 o 8 9 0 4420.13 4445.74 125.08 o 9 9 0 3101.75 2995.06 142.80 o 10 9 0 2457.92 2372.22 139.86 o 11 9 0 1561.71 1649.90 128.84 o 12 9 0 1601.59 1739.57 139.90 o 13 9 0 206.35 173.44 99.14 o 14 9 0 1618.63 1766.15 152.33 o 0 10 0 22748.09 22277.34 606.06 o 1 10 0 14098.54 13692.96 135.64 o 2 10 0 3176.40 3117.17 80.21 o 3 10 0 17972.48 17633.11 181.10 o 4 10 0 7265.91 7351.24 116.04 o 5 10 0 37.62 48.16 38.76 o 6 10 0 20583.49 20303.44 188.92 o 7 10 0 6523.04 6636.25 120.53 o 8 10 0 540.59 399.17 83.08 o 9 10 0 10620.66 10102.63 223.71 o 10 10 0 10352.92 10180.11 233.39 o 11 10 0 33.35 9.73 81.84 o 12 10 0 4172.27 4201.17 184.67 o 13 10 0 8604.71 8577.13 247.18 o 1 11 0 14726.39 14022.55 172.68 o 2 11 0 24619.23 24319.70 299.28 o 3 11 0 2822.02 2846.21 85.52 o 4 11 0 9386.85 9424.87 134.04 o 5 11 0 20721.80 20613.75 245.79 o 6 11 0 1496.73 1565.23 76.99 o 7 11 0 9245.55 9283.67 144.21 o 8 11 0 19667.96 18774.59 509.21 o 9 11 0 4186.21 3866.25 160.96 o 10 11 0 1071.60 1093.56 118.97 o 11 11 0 5569.70 5763.91 200.31 o 12 11 0 2463.01 2469.84 161.28 o 13 11 0 1183.55 1298.01 142.49 o 0 12 0 15556.81 14926.06 265.96 o 1 12 0 3399.08 3612.94 107.16 o 2 12 0 1634.69 1706.08 86.21 o 3 12 0 13179.62 12975.59 216.65 o 4 12 0 3717.63 3798.88 100.58 o 5 12 0 495.21 551.25 58.05 o 6 12 0 6438.60 6629.97 128.27 o 7 12 0 6364.60 6556.70 164.82 o 8 12 0 16.61 -25.90 73.53 o 9 12 0 4448.11 4385.66 195.20 o 10 12 0 4918.26 4691.06 226.39 o 11 12 0 873.66 734.02 116.30 o 12 12 0 2349.40 2515.70 169.84 o 1 13 0 618.23 674.09 68.06 o 2 13 0 182.72 187.64 55.03 o 3 13 0 48.62 10.19 49.04 o 4 13 0 1357.49 1484.21 89.38 o 5 13 0 716.59 718.02 73.53 o 6 13 0 873.35 893.54 96.49 o 7 13 0 3.51 -87.69 87.69 o 8 13 0 159.58 129.49 85.86 o 9 13 0 67.26 117.50 89.73 o 10 13 0 142.94 142.16 94.56 o 11 13 0 493.73 285.71 105.95 o 12 13 0 362.15 404.35 143.92 o 0 14 0 1724.69 1786.35 134.07 o 1 14 0 3749.45 3748.87 119.01 o 2 14 0 217.79 186.38 59.02 o 3 14 0 1555.12 1512.32 91.89 o 4 14 0 190.67 223.40 61.96 o 5 14 0 919.93 1054.59 85.38 o 6 14 0 6669.53 6684.72 286.62 o 7 14 0 1206.20 965.43 136.23 o 8 14 0 48.46 58.46 107.60 o 9 14 0 1530.86 1703.98 176.42 o 10 14 0 1033.51 856.39 188.47 o 11 14 0 5.26 -44.89 121.37 o 1 15 0 5289.99 5310.02 140.54 o 2 15 0 12652.70 12286.80 457.03 o 3 15 0 58.56 15.85 55.58 o 4 15 0 3179.72 3056.00 130.37 o 5 15 0 12347.53 12121.38 247.36 o 6 15 0 875.76 1035.87 140.56 o 7 15 0 1620.52 1377.65 161.15 o 8 15 0 5714.96 5777.24 253.08 o 9 15 0 803.85 819.14 152.44 o 10 15 0 2130.98 2307.30 207.95 o 0 16 0 6264.07 6097.43 219.29 o 1 16 0 2874.91 2937.58 120.07 o 2 16 0 4062.06 4137.24 134.54 o 3 16 0 11536.36 11530.25 251.23 o 4 16 0 5136.91 5259.70 262.72 o 5 16 0 24.44 78.53 77.91 o 6 16 0 6213.75 6352.09 251.06 o 7 16 0 3707.71 3804.88 218.88 o 8 16 0 15.36 94.55 115.60 o 1 17 0 2122.08 2152.35 116.26 o 2 17 0 6506.46 6446.75 165.89 o 3 17 0 47.39 93.27 67.34 o 4 17 0 1076.43 1140.24 121.94 o 5 17 0 7887.66 7488.33 276.76 o 6 17 0 272.83 223.60 119.96 o 7 17 0 1426.99 1620.31 178.45 o 0 18 0 250.72 141.48 102.72 o 1 18 0 1158.78 1341.40 106.56 o 2 18 0 205.63 151.70 75.93 o 3 18 0 172.98 112.73 91.50 o 4 18 0 491.17 596.46 110.39 o 5 18 0 6.85 1.77 114.18 o -16 1 1 396.66 507.64 136.21 o -15 1 1 1310.11 1468.84 165.03 o -14 1 1 5477.18 5405.99 191.80 o -13 1 1 5553.63 5320.21 155.86 o -12 1 1 311.59 256.25 70.66 o -11 1 1 5033.07 5159.07 118.52 o -10 1 1 746.97 754.14 53.02 o -9 1 1 2181.45 2164.91 69.51 o -8 1 1 14626.58 15045.42 135.56 o -7 1 1 18291.76 18712.45 338.66 o -6 1 1 120.31 118.87 30.11 o -5 1 1 3818.55 4059.07 58.26 o -4 1 1 22935.59 23216.32 249.28 o -3 1 1 773.14 923.10 37.85 o -2 1 1 18071.83 19128.65 230.36 o -1 1 1 17232.73 18880.58 264.84 o 0 1 1 6811.14 6773.43 59.96 o 1 1 1 11093.65 11444.09 91.20 o 2 1 1 5932.65 5943.67 79.56 o 3 1 1 30417.69 32292.00 303.07 o 4 1 1 5107.65 5199.17 61.38 o 5 1 1 4771.12 4377.02 63.90 o 6 1 1 2871.18 3045.16 62.22 o 7 1 1 1651.57 1719.72 58.05 o 8 1 1 17701.28 17157.46 203.23 o 9 1 1 3920.28 3972.98 86.14 o 10 1 1 1340.34 1285.71 65.20 o 11 1 1 1346.05 1412.47 70.77 o 12 1 1 2375.94 2413.57 112.05 o 13 1 1 5.17 3.17 94.85 o 14 1 1 2178.36 2470.28 183.60 o 15 1 1 5503.67 5579.45 246.62 o 16 1 1 1094.23 1178.34 167.50 o -16 2 1 4691.58 5055.89 245.95 o -15 2 1 8133.57 7923.20 277.16 o -14 2 1 3.15 2.26 83.32 o -13 2 1 5481.88 5485.49 197.97 o -12 2 1 23051.50 22125.08 266.81 o -11 2 1 687.76 738.38 66.84 o -10 2 1 14255.55 14032.48 219.71 o -9 2 1 24326.59 24081.33 238.24 o -8 2 1 5775.56 5881.21 105.32 o -7 2 1 29961.81 31406.53 321.63 o -6 2 1 26550.23 26100.86 211.02 o -5 2 1 23987.06 24453.49 261.26 o -4 2 1 19496.61 20746.00 114.73 o -3 2 1 13970.46 13869.55 196.55 o -2 2 1 30110.10 31881.65 419.63 o -1 2 1 2728.32 2865.30 31.86 o 0 2 1 77920.94 82138.09 678.22 o 1 2 1 40749.80 43573.01 467.76 o 2 2 1 24169.92 25067.29 285.72 o 3 2 1 64693.88 66660.62 630.82 o 4 2 1 24016.17 23902.24 120.51 o 5 2 1 710.10 791.15 38.55 o 6 2 1 27218.26 27816.38 251.85 o 7 2 1 41863.72 41553.32 202.09 o 8 2 1 1585.28 1691.70 63.92 o 9 2 1 6067.35 5937.37 97.85 o 10 2 1 10828.61 10464.34 148.93 o 11 2 1 7449.02 7301.68 136.57 o 12 2 1 4912.20 4675.01 137.26 o 13 2 1 10336.39 10009.49 230.42 o 14 2 1 5920.10 5975.51 241.04 o 15 2 1 454.95 441.19 132.17 o 16 2 1 6129.14 5982.85 264.97 o -16 3 1 1862.31 1990.17 187.29 o -15 3 1 3332.78 3261.14 170.74 o -14 3 1 12052.11 11927.98 259.54 o -13 3 1 2439.95 2480.97 143.77 o -12 3 1 2717.06 2585.98 104.70 o -11 3 1 36210.31 36034.45 406.44 o -10 3 1 12195.45 12310.73 218.15 o -9 3 1 474.40 530.70 44.73 o -8 3 1 33292.38 32421.99 260.92 o -7 3 1 27117.74 27426.03 299.20 o -6 3 1 3756.09 4006.63 66.87 o -5 3 1 32876.44 33847.44 233.53 o -4 3 1 51294.55 51074.63 332.11 o -3 3 1 1680.32 1835.20 39.82 o -2 3 1 33027.82 34611.27 374.65 o -1 3 1 27587.94 27523.88 261.07 o 0 3 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8944.89 8927.63 102.43 o -1 4 1 2116.26 2100.01 36.98 o 0 4 1 47461.45 49262.57 801.56 o 1 4 1 10898.43 11442.06 159.80 o 2 4 1 53.03 54.89 14.82 o 3 4 1 31526.06 32425.99 314.33 o 4 4 1 21770.97 21585.21 118.43 o 5 4 1 1572.15 1723.08 49.78 o 6 4 1 8403.85 8601.05 94.20 o 7 4 1 10704.48 10525.90 176.56 o 8 4 1 235.04 217.57 37.91 o 9 4 1 5722.36 5536.65 96.99 o 10 4 1 14989.91 14791.78 169.29 o 11 4 1 5733.43 5452.13 140.93 o 12 4 1 2968.15 2866.10 122.61 o 13 4 1 4726.22 4752.22 150.56 o 14 4 1 4844.96 4729.16 185.78 o 15 4 1 798.41 792.66 140.48 o -16 5 1 276.35 301.76 108.58 o -15 5 1 10.09 19.78 90.31 o -14 5 1 143.50 219.81 94.25 o -13 5 1 311.57 330.84 94.68 o -12 5 1 92.94 49.71 63.58 o -11 5 1 4077.37 4041.74 115.44 o -10 5 1 19.02 4.16 47.33 o -9 5 1 1901.88 1937.63 69.09 o -8 5 1 904.59 930.86 50.75 o -7 5 1 16.49 -6.05 27.55 o -6 5 1 13.90 22.38 23.87 o -5 5 1 3428.71 3698.41 65.40 o -4 5 1 11519.97 12048.49 183.17 o -3 5 1 289.03 370.22 24.90 o -2 5 1 2527.63 2707.57 46.97 o -1 5 1 9306.25 9465.32 123.58 o 0 5 1 1101.71 1121.37 75.21 o 1 5 1 918.95 898.69 37.97 o 2 5 1 95.94 137.25 16.71 o 3 5 1 1824.48 1808.63 55.78 o 4 5 1 163.45 116.61 22.31 o 5 5 1 619.30 704.60 35.79 o 6 5 1 4433.78 4619.22 75.62 o 7 5 1 30.29 24.34 29.50 o 8 5 1 946.39 1010.79 54.11 o 9 5 1 401.04 464.14 47.56 o 10 5 1 2.07 18.50 42.99 o 11 5 1 2880.95 2895.31 119.17 o 12 5 1 1018.89 914.19 89.07 o 13 5 1 238.62 171.05 74.02 o 14 5 1 47.71 33.62 87.62 o 15 5 1 315.85 334.47 125.64 o -15 6 1 639.75 612.88 114.03 o -14 6 1 142.53 61.40 88.76 o -13 6 1 1341.85 1495.58 107.59 o -12 6 1 2556.23 2511.21 118.68 o -11 6 1 904.18 837.45 93.79 o -10 6 1 1266.52 1465.84 79.43 o -9 6 1 10630.98 11075.54 151.92 o -8 6 1 1382.77 1485.28 61.19 o -7 6 1 344.29 368.14 37.16 o -6 6 1 5178.54 5185.94 120.14 o -5 6 1 218.77 237.12 29.97 o -4 6 1 12769.45 13132.95 142.66 o -3 6 1 6576.58 6333.95 102.33 o -2 6 1 22361.88 23622.61 286.04 o -1 6 1 3509.89 3613.49 51.02 o 0 6 1 902.59 847.33 31.45 o 1 6 1 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