#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011073.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_2011073_Fobs loop_ _publ_author_name 'Stocker, Fred B.' 'Britton, Doyle' _publ_section_title ; 1,2-Dicyano-1,2-bis(imidazolidine-2-thione)digold(I) and 2,2-dicyano-1,1-bis(dimethylthiourea)digold(I) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 798 _journal_page_last 800 _journal_volume 56 _journal_year 2000 _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 94.506 _cell_angle_gamma 90.000 _cell_length_a 13.3922 _cell_length_b 7.8170 _cell_length_c 14.9588 _exptl_crystal_F_000 1184.00 _reflns_d_resolution_high 0.8399 _[local]_cod_data_source_file bk1525IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title AuCN(tmtu) _shelx_refln_list_code 4 _shelx_f_calc_maximum 482.09 _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 22667.66 11606.43 7550.09 o 2 0 0 139446.03 146556.94 4323.12 o 3 0 0 28693.43 29630.23 891.94 o 4 0 0 35094.20 34884.02 1043.42 o 5 0 0 28042.65 28924.66 1189.86 o 6 0 0 16214.79 17908.90 653.23 o 7 0 0 13101.81 13340.52 452.37 o 8 0 0 2415.08 2403.72 156.22 o 9 0 0 32988.67 35127.70 1076.60 o 10 0 0 28784.01 27083.64 853.17 o 11 0 0 17578.21 18230.91 860.28 o 12 0 0 69033.74 74216.48 3027.37 o 13 0 0 657.96 784.11 223.54 o 14 0 0 34602.97 32010.46 1412.63 o 15 0 0 1242.42 1428.82 244.75 o 1 1 0 33515.51 35184.14 628.26 o 2 1 0 25573.06 28375.61 633.47 o 3 1 0 5263.19 5708.96 152.87 o 4 1 0 65619.44 67771.74 1305.89 o 5 1 0 74534.31 72629.41 2171.91 o 6 1 0 5179.72 5684.71 167.79 o 7 1 0 61835.60 59606.20 1241.78 o 8 1 0 20158.51 20016.21 457.22 o 9 1 0 8979.37 9578.95 254.18 o 10 1 0 14579.34 14926.42 419.23 o 11 1 0 2023.28 2056.09 192.81 o 12 1 0 1901.88 1838.35 178.73 o 13 1 0 10943.49 10791.35 418.89 o 14 1 0 7264.41 7734.44 346.09 o 15 1 0 26.43 522.33 142.82 o 0 2 0 10242.04 10587.33 270.29 o 1 2 0 10341.96 10531.34 215.71 o 2 2 0 67161.70 71835.22 1254.68 o 3 2 0 36029.30 36613.02 660.37 o 4 2 0 55569.85 58082.43 1399.80 o 5 2 0 25050.97 26707.36 549.63 o 6 2 0 125436.87 134063.48 2548.42 o 7 2 0 2065.83 1952.06 118.06 o 8 2 0 42058.48 41661.61 936.92 o 9 2 0 13166.92 13279.88 383.22 o 10 2 0 6398.61 6316.50 236.86 o 11 2 0 2511.20 2497.05 154.47 o 12 2 0 203.19 163.07 195.85 o 13 2 0 3167.22 3228.97 330.26 o 14 2 0 271.19 230.43 132.42 o 15 2 0 11561.31 11187.71 586.06 o 1 3 0 111250.83 112212.48 1718.05 o 2 3 0 21497.87 20593.37 390.72 o 3 3 0 32310.67 33564.51 612.40 o 4 3 0 24409.86 23648.44 447.29 o 5 3 0 1351.38 1390.72 90.08 o 6 3 0 240.49 331.91 73.63 o 7 3 0 2975.05 3236.04 129.48 o 8 3 0 17621.44 17926.34 485.71 o 9 3 0 9222.46 8980.06 290.86 o 10 3 0 16905.15 17247.32 482.10 o 11 3 0 24843.89 24437.44 1000.61 o 12 3 0 2539.73 2574.89 162.95 o 13 3 0 17854.48 17382.05 1317.01 o 14 3 0 678.93 834.25 163.90 o 15 3 0 4688.96 4724.72 383.98 o 0 4 0 26283.37 26906.56 624.98 o 1 4 0 1799.32 1909.50 71.56 o 2 4 0 11588.22 12249.67 224.08 o 3 4 0 28868.34 28830.46 536.59 o 4 4 0 2990.73 3199.87 109.33 o 5 4 0 4569.95 4848.03 139.92 o 6 4 0 237.47 178.24 73.70 o 7 4 0 1466.01 1431.97 105.32 o 8 4 0 21.00 33.54 78.00 o 9 4 0 13312.18 13827.81 403.80 o 10 4 0 3043.07 2930.91 165.76 o 11 4 0 5567.55 5714.39 262.45 o 12 4 0 6777.63 6840.63 261.55 o 13 4 0 58.49 266.92 138.88 o 14 4 0 1974.03 2818.84 330.22 o 1 5 0 12468.58 12826.60 236.00 o 2 5 0 4049.25 4020.13 107.64 o 3 5 0 24570.11 24969.26 419.76 o 4 5 0 4307.77 4335.68 133.25 o 5 5 0 44928.81 44031.92 803.00 o 6 5 0 68.51 82.85 90.91 o 7 5 0 29944.49 29829.14 626.88 o 8 5 0 15.30 132.90 84.24 o 9 5 0 16896.97 17196.05 946.32 o 10 5 0 9.09 243.30 130.56 o 11 5 0 2043.18 2128.94 399.62 o 12 5 0 1351.79 1632.32 204.75 o 13 5 0 3596.08 3571.53 333.34 o 0 6 0 1419.99 1365.83 106.29 o 1 6 0 787.45 793.44 67.61 o 2 6 0 3444.63 3639.94 124.84 o 3 6 0 492.97 368.04 82.80 o 4 6 0 180.15 222.86 80.65 o 5 6 0 1720.91 1773.89 113.10 o 6 6 0 185.14 313.73 89.69 o 7 6 0 71.09 2.81 94.87 o 8 6 0 268.77 358.64 110.90 o 9 6 0 15.39 134.00 165.42 o 10 6 0 1759.74 2014.98 202.12 o 11 6 0 286.93 313.73 150.18 o 12 6 0 1815.32 1689.48 204.20 o 1 7 0 5992.48 5955.94 284.34 o 2 7 0 784.99 946.92 148.39 o 3 7 0 8724.18 8613.41 270.34 o 4 7 0 2101.25 2235.56 124.16 o 5 7 0 9614.57 9352.63 264.87 o 6 7 0 994.88 1144.81 129.39 o 7 7 0 7587.84 7682.35 318.49 o 8 7 0 55.26 187.33 179.17 o 9 7 0 5011.51 4863.32 285.87 o 10 7 0 14.29 209.86 198.92 o 0 8 0 12445.86 12059.28 667.94 o 1 8 0 746.23 901.73 148.70 o 2 8 0 6851.03 6688.52 319.55 o 3 8 0 399.34 428.29 133.85 o 4 8 0 3599.99 3629.76 232.81 o 5 8 0 1003.58 1136.20 244.74 o 6 8 0 1028.49 692.52 233.80 o 7 8 0 84.73 354.78 205.76 o 8 8 0 784.77 811.45 239.27 o 1 9 0 5737.16 5444.02 356.66 o 2 9 0 616.72 658.73 152.15 o 3 9 0 1389.00 1476.63 206.80 o -15 1 1 4459.21 4722.67 272.36 o -14 1 1 1243.86 1407.44 171.84 o -13 1 1 5876.85 6067.23 294.41 o -12 1 1 1966.43 2155.06 182.26 o -11 1 1 6298.46 6132.46 280.41 o -10 1 1 195.37 120.31 87.75 o -9 1 1 24108.07 25183.90 647.51 o -8 1 1 1432.51 1385.60 87.86 o -7 1 1 67854.23 69014.33 1426.55 o -6 1 1 1413.01 1412.64 75.40 o -5 1 1 116408.11 127925.59 2210.51 o -4 1 1 18.56 77.44 86.81 o -3 1 1 94101.55 103458.20 1964.92 o -2 1 1 871.26 1420.26 60.85 o -1 1 1 34853.94 38842.21 690.77 o 0 1 1 1.22 204.23 33.66 o 1 1 1 44685.55 47120.64 866.42 o 2 1 1 2609.86 2859.39 115.18 o 3 1 1 47578.41 47518.53 1269.77 o 4 1 1 12051.66 12172.43 409.74 o 5 1 1 61671.09 59481.18 1410.32 o 6 1 1 7568.35 7829.62 361.13 o 7 1 1 45212.01 43007.88 912.71 o 8 1 1 7269.24 7432.89 212.67 o 9 1 1 36966.39 37741.76 816.48 o 10 1 1 1669.66 1717.36 130.10 o 11 1 1 9045.73 8647.70 287.95 o 12 1 1 1567.28 1846.62 174.05 o 13 1 1 3343.37 3778.54 229.43 o 14 1 1 1096.20 1127.53 159.99 o 15 1 1 1579.97 1801.80 356.87 o -15 2 1 1527.82 1573.74 193.15 o -14 2 1 9346.98 9526.45 397.16 o -13 2 1 835.63 913.53 172.62 o -12 2 1 15937.62 15367.71 537.39 o -11 2 1 34.34 200.07 113.34 o -10 2 1 19150.91 19015.10 513.41 o -9 2 1 6215.11 6255.56 223.32 o -8 2 1 1793.77 1858.73 105.99 o -7 2 1 4148.84 4268.35 165.36 o -6 2 1 903.35 899.99 81.04 o -5 2 1 9415.20 10273.47 244.18 o -4 2 1 247.32 283.05 60.86 o -3 2 1 6918.62 7270.13 163.79 o -2 2 1 68637.49 72013.98 1257.40 o -1 2 1 22994.16 24229.46 395.23 o 0 2 1 63099.03 64603.39 1000.54 o 1 2 1 52411.41 55642.63 979.27 o 2 2 1 78748.55 78657.55 1370.92 o 3 2 1 2834.02 2872.20 103.99 o 4 2 1 10586.82 11179.18 311.34 o 5 2 1 5327.68 5648.84 192.71 o 6 2 1 1291.96 1467.79 106.48 o 7 2 1 656.86 721.27 132.29 o 8 2 1 31.01 110.77 72.96 o 9 2 1 3898.51 4024.63 177.84 o 10 2 1 3296.55 3066.85 165.37 o 11 2 1 6681.87 6694.52 266.14 o 12 2 1 13722.37 13528.94 487.90 o 13 2 1 2568.77 2508.92 203.56 o 14 2 1 8489.40 8474.54 371.87 o 15 2 1 543.76 625.75 154.83 o -15 3 1 2203.80 2244.88 207.00 o -14 3 1 639.12 958.28 338.73 o -13 3 1 8930.11 8721.13 1045.02 o -12 3 1 579.13 704.88 387.27 o -11 3 1 28957.55 29416.87 759.75 o -10 3 1 8092.34 8058.18 274.11 o -9 3 1 15998.98 15967.34 452.79 o -8 3 1 9924.52 9791.90 252.35 o -7 3 1 1172.66 1216.57 95.37 o -6 3 1 1671.19 1579.08 95.40 o -5 3 1 598.79 675.16 75.04 o -4 3 1 5842.63 5950.37 148.45 o -3 3 1 4234.62 5056.07 131.14 o -2 3 1 26413.43 26270.09 429.67 o -1 3 1 73663.60 76179.27 1177.32 o 0 3 1 12859.90 12172.61 217.81 o 1 3 1 77043.85 80909.58 1410.63 o 2 3 1 1035.07 1058.57 64.94 o 3 3 1 54849.44 56483.34 1001.12 o 4 3 1 17393.32 17056.52 370.67 o 5 3 1 5480.42 5904.45 169.10 o 6 3 1 1055.47 1163.39 105.27 o 7 3 1 34.75 77.11 96.64 o 8 3 1 2572.64 2711.85 150.01 o 9 3 1 1193.49 1153.72 124.21 o 10 3 1 16866.49 16603.14 510.67 o 11 3 1 5775.36 5904.83 290.18 o 12 3 1 8001.54 7749.07 503.19 o 13 3 1 10564.16 10406.68 929.87 o 14 3 1 2581.79 2625.24 212.57 o -14 4 1 2745.01 2682.49 319.99 o -13 4 1 2812.04 3135.79 226.18 o -12 4 1 497.24 619.69 216.64 o -11 4 1 400.95 297.35 110.23 o -10 4 1 861.21 812.26 119.52 o -9 4 1 13269.74 12840.66 420.83 o -8 4 1 24943.67 25113.13 538.60 o -7 4 1 4824.16 4723.83 161.60 o -6 4 1 73332.42 73700.52 1432.95 o -5 4 1 85.85 188.29 60.60 o -4 4 1 113511.03 111978.52 1946.59 o -3 4 1 25587.88 25889.22 429.09 o -2 4 1 21711.95 21819.43 380.37 o -1 4 1 9936.04 10010.86 189.47 o 0 4 1 7844.96 7929.15 159.02 o 1 4 1 50.77 139.26 47.56 o 2 4 1 795.47 929.46 69.20 o 3 4 1 57945.23 58131.62 1032.69 o 4 4 1 20988.63 20450.42 398.23 o 5 4 1 36833.47 37069.61 749.32 o 6 4 1 48057.72 47543.31 947.68 o 7 4 1 5661.28 6231.40 227.12 o 8 4 1 62253.58 62015.64 1492.07 o 9 4 1 2400.08 2491.07 158.39 o 10 4 1 25322.42 25054.99 662.45 o 11 4 1 3571.70 3447.12 236.44 o 12 4 1 1321.36 1567.62 182.06 o 13 4 1 51.54 328.80 235.15 o 14 4 1 3.91 118.94 208.49 o -13 5 1 2238.27 2174.85 306.30 o -12 5 1 782.90 879.74 167.27 o -11 5 1 8100.76 7515.21 445.38 o -10 5 1 8009.75 8047.41 284.72 o -9 5 1 1374.14 1461.94 114.73 o -8 5 1 12526.51 12737.70 316.51 o -7 5 1 5202.79 5536.36 179.20 o -6 5 1 2049.95 2040.88 103.11 o -5 5 1 21707.89 22251.86 434.73 o -4 5 1 8359.94 8294.21 198.67 o -3 5 1 10507.20 10568.06 204.05 o -2 5 1 28788.93 28933.52 477.17 o -1 5 1 2677.63 2703.61 87.80 o 0 5 1 13798.76 14094.70 254.97 o 1 5 1 18114.19 18031.62 313.86 o 2 5 1 6406.30 6219.46 171.10 o 3 5 1 10066.74 9996.70 197.55 o 4 5 1 30353.00 30560.15 573.81 o 5 5 1 726.53 888.83 82.22 o 6 5 1 10889.99 11075.95 277.99 o 7 5 1 13544.99 13567.01 495.85 o 8 5 1 1471.30 1439.02 169.09 o 9 5 1 8122.29 8471.02 366.93 o 10 5 1 9587.58 9731.65 749.54 o 11 5 1 67.75 418.03 154.83 o 12 5 1 3011.10 3192.57 242.83 o 13 5 1 4247.17 4100.44 281.73 o -12 6 1 24267.13 24165.20 825.79 o -11 6 1 1389.52 1615.88 195.53 o -10 6 1 28226.64 29374.94 961.89 o -9 6 1 12263.96 12311.75 365.34 o -8 6 1 11940.29 12461.64 363.63 o -7 6 1 11464.78 11685.51 342.87 o -6 6 1 2.11 63.40 93.75 o -5 6 1 337.85 329.76 74.17 o -4 6 1 16.57 99.20 75.82 o -3 6 1 19172.39 19014.77 380.08 o -2 6 1 13829.33 13478.73 285.65 o -1 6 1 21772.44 21724.57 423.05 o 0 6 1 58145.15 56267.21 1120.68 o 1 6 1 1537.19 1746.61 93.44 o 2 6 1 68859.15 67486.34 1151.53 o 3 6 1 6525.50 6380.45 335.42 o 4 6 1 28374.05 29136.53 620.59 o 5 6 1 5493.89 5435.10 181.78 o 6 6 1 1813.22 1493.79 131.00 o 7 6 1 79.15 177.56 130.89 o 8 6 1 9.47 243.66 144.50 o 9 6 1 10964.49 10617.75 519.36 o 10 6 1 1256.35 1422.08 191.39 o 11 6 1 14578.42 15236.76 574.71 o 12 6 1 9970.66 10471.47 448.93 o -10 7 1 2003.97 2043.00 203.30 o -9 7 1 224.53 501.38 128.97 o -8 7 1 8023.19 7987.70 396.51 o -7 7 1 12040.08 12017.58 585.99 o -6 7 1 3909.83 3957.43 219.88 o -5 7 1 25502.30 25191.47 633.37 o -4 7 1 1818.81 1858.44 192.05 o -3 7 1 12001.27 11628.40 334.90 o -2 7 1 8993.38 8734.84 270.22 o -1 7 1 66.15 145.94 115.57 o 0 7 1 6228.51 5994.91 285.60 o 1 7 1 4732.16 4972.49 208.25 o 2 7 1 3597.34 3707.04 179.20 o 3 7 1 19.92 98.98 163.72 o 4 7 1 10583.09 10889.54 284.39 o 5 7 1 6710.14 6756.86 211.81 o 6 7 1 10789.22 10912.84 333.71 o 7 7 1 25539.13 25644.93 850.63 o 8 7 1 98.90 93.75 138.69 o 9 7 1 8922.20 8845.40 424.48 o 10 7 1 2579.44 2556.89 312.12 o -8 8 1 2993.45 2835.98 250.59 o -7 8 1 3881.34 3595.72 227.47 o -6 8 1 17106.37 16929.51 555.83 o -5 8 1 40.04 161.32 181.83 o -4 8 1 12355.33 12246.02 481.32 o -3 8 1 3016.90 2761.31 208.89 o -2 8 1 3651.15 3693.98 235.23 o -1 8 1 5930.35 5761.01 290.62 o 0 8 1 1122.92 1089.00 157.58 o 1 8 1 49.47 231.05 185.25 o 2 8 1 403.61 445.99 135.67 o 3 8 1 4961.95 4669.99 329.97 o 4 8 1 1883.05 2094.69 194.76 o 5 8 1 8880.92 9092.92 397.69 o 6 8 1 16731.06 16396.71 872.14 o 7 8 1 2034.05 2286.94 300.14 o -3 9 1 1546.77 1508.05 180.42 o -2 9 1 3449.19 3296.30 233.96 o -1 9 1 7926.58 7467.49 353.81 o 0 9 1 2406.08 2441.36 374.67 o 1 9 1 17950.41 16723.11 845.15 o 2 9 1 389.74 468.73 148.63 o 3 9 1 7928.60 8073.17 375.03 o -15 0 2 1846.33 1739.29 270.05 o -14 0 2 4490.86 4517.54 363.13 o -13 0 2 24633.06 24685.75 1131.98 o -12 0 2 42986.36 44254.04 1870.44 o -11 0 2 3720.24 3912.37 314.58 o -10 0 2 77057.47 75830.75 3064.53 o -9 0 2 2486.74 2764.46 163.22 o -8 0 2 74244.38 73238.36 2137.29 o -7 0 2 46541.35 45150.89 1340.94 o -6 0 2 12361.96 13159.76 436.36 o -5 0 2 12784.90 13009.27 329.14 o -4 0 2 33396.52 35256.05 797.00 o -3 0 2 34847.61 35942.75 807.94 o -2 0 2 46294.39 51926.75 1337.00 o -1 0 2 137154.44 153856.09 3857.31 o 0 0 2 77377.48 78484.82 3098.95 o 1 0 2 94383.90 94648.77 3722.64 o 2 0 2 232409.75 234999.75 6681.15 o 3 0 2 381.63 914.43 112.00 o 4 0 2 100459.59 98835.08 2852.92 o 5 0 2 12359.94 12211.30 420.30 o 6 0 2 24755.02 24554.27 772.54 o 7 0 2 7185.45 7253.55 292.30 o 8 0 2 1595.99 1668.06 146.01 o 9 0 2 10003.55 9896.71 374.25 o 10 0 2 940.91 866.15 144.02 o 11 0 2 40810.35 41392.90 1269.31 o 12 0 2 12958.75 14031.91 715.29 o 13 0 2 37649.44 36897.52 1599.17 o 14 0 2 32391.76 31297.14 1388.29 o 15 0 2 3834.48 3846.36 346.68 o -15 1 2 7312.38 7235.73 336.58 o -14 1 2 10168.13 10118.46 408.55 o -13 1 2 78.80 204.05 127.56 o -12 1 2 10225.03 10948.67 420.23 o -11 1 2 6330.37 6564.20 293.18 o -10 1 2 8.35 95.01 107.10 o -9 1 2 7883.21 7973.12 254.65 o -8 1 2 21907.06 21480.16 481.90 o -7 1 2 7563.63 8298.74 189.91 o -6 1 2 64207.27 64103.77 1130.07 o -5 1 2 75829.25 77675.11 1253.20 o -4 1 2 3771.19 3893.29 120.18 o -3 1 2 88870.75 91133.36 1459.84 o -2 1 2 30386.67 30638.96 490.37 o -1 1 2 12537.92 12875.24 252.09 o 0 1 2 99384.32 104767.17 1886.15 o 1 1 2 20115.26 20146.84 632.34 o 2 1 2 4285.42 4109.78 172.70 o 3 1 2 30788.92 29537.05 820.75 o 4 1 2 10350.71 10217.29 288.95 o 5 1 2 2.37 221.77 77.52 o 6 1 2 83537.70 82597.60 1699.96 o 7 1 2 44796.44 43972.63 1054.87 o 8 1 2 3917.17 3899.86 148.51 o 9 1 2 34231.80 34394.79 752.68 o 10 1 2 373.20 354.35 115.02 o 11 1 2 7562.52 7357.59 294.69 o 12 1 2 12958.48 14448.41 514.95 o 13 1 2 1422.43 1412.68 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