#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2011072.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_2011072_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 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.732 _cell_angle_beta 90.731 _cell_angle_gamma 112.981 _cell_length_a 7.4654 _cell_length_b 9.2333 _cell_length_c 11.8946 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8400 _[local]_cod_data_source_file bk1525Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title AuCN(etu) _shelx_refln_list_code 4 _shelx_f_calc_maximum 324.17 _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' 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 28107.85 30485.69 913.72 o 2 0 0 810.88 887.81 19.49 o 3 0 0 25475.19 26508.12 231.51 o 4 0 0 15699.63 14806.16 483.20 o 5 0 0 19.92 24.00 25.44 o 6 0 0 385.32 368.39 38.22 o 7 0 0 558.28 504.19 44.12 o 8 0 0 2.38 58.85 46.65 o -8 1 0 288.37 260.17 62.08 o -7 1 0 328.69 347.62 39.43 o -6 1 0 41.63 45.26 40.73 o -5 1 0 271.32 287.27 20.11 o -4 1 0 1432.38 1386.42 31.57 o -3 1 0 1620.58 1623.93 73.55 o -2 1 0 78.00 84.27 11.38 o -1 1 0 21934.03 23658.62 745.01 o 0 1 0 47142.41 49235.85 293.90 o 1 1 0 7099.50 7504.06 228.33 o 2 1 0 9163.24 10125.19 231.52 o 3 1 0 51113.12 53317.59 1857.37 o 4 1 0 14482.36 14977.05 155.26 o 5 1 0 112.93 99.53 33.91 o 6 1 0 2480.75 2233.27 74.91 o 7 1 0 1401.65 1219.73 92.22 o -8 2 0 2245.20 2292.33 144.62 o -7 2 0 3229.81 3418.75 158.25 o -6 2 0 3.58 27.13 28.08 o -5 2 0 947.30 1029.05 48.94 o -4 2 0 706.99 655.56 23.69 o -3 2 0 529.05 522.80 28.09 o -2 2 0 11278.34 11862.67 530.02 o -1 2 0 12697.42 12509.45 490.32 o 0 2 0 4559.09 4841.07 61.20 o 1 2 0 27.86 50.94 15.64 o 2 2 0 13409.13 13459.39 97.68 o 3 2 0 31434.33 32665.17 446.56 o 4 2 0 4214.52 4574.02 276.78 o 5 2 0 317.04 246.89 45.93 o 6 2 0 6252.06 5589.07 175.12 o 7 2 0 1929.92 1718.89 115.19 o -8 3 0 3433.04 4038.84 202.03 o -7 3 0 3237.90 3320.79 161.48 o -6 3 0 654.84 593.18 77.15 o -5 3 0 10159.71 10714.41 186.99 o -4 3 0 14683.99 15685.40 655.03 o -3 3 0 633.14 642.69 40.09 o -2 3 0 3884.31 4063.90 230.98 o -1 3 0 1542.68 1680.86 45.67 o 0 3 0 68.35 81.32 10.41 o 1 3 0 1625.75 1707.11 31.91 o 2 3 0 1817.38 1696.84 68.05 o 3 3 0 3114.53 3055.19 83.32 o 4 3 0 586.71 631.11 45.31 o 5 3 0 1821.25 1591.85 96.53 o 6 3 0 3381.21 3349.14 151.08 o -8 4 0 2316.39 2181.44 138.52 o -7 4 0 209.80 233.97 63.88 o -6 4 0 4339.39 4606.88 92.31 o -5 4 0 19640.19 21025.51 203.83 o -4 4 0 28118.08 29387.94 366.23 o -3 4 0 158.17 154.26 12.76 o -2 4 0 13226.78 13494.11 405.90 o -1 4 0 24707.21 26939.32 1010.88 o 0 4 0 2020.59 2122.01 35.64 o 1 4 0 2531.22 2533.62 136.18 o 2 4 0 827.48 828.89 46.49 o 3 4 0 222.55 251.61 35.76 o 4 4 0 177.39 158.25 48.80 o 5 4 0 546.78 568.78 74.64 o 6 4 0 484.37 339.47 64.23 o -8 5 0 347.34 378.94 81.46 o -7 5 0 26.39 46.29 51.67 o -6 5 0 2812.13 3342.30 88.45 o -5 5 0 10193.55 9922.00 272.55 o -4 5 0 4215.97 4015.63 92.04 o -3 5 0 3725.29 4187.28 118.98 o -2 5 0 30733.45 29499.30 549.32 o -1 5 0 28602.37 28806.27 542.85 o 0 5 0 1192.05 1164.67 69.26 o 1 5 0 4425.83 4187.43 174.94 o 2 5 0 8659.29 9153.98 623.68 o 3 5 0 396.34 448.96 47.44 o 4 5 0 207.54 217.46 54.90 o 5 5 0 242.18 241.51 62.44 o -8 6 0 2.22 -2.15 53.47 o -7 6 0 18.89 -0.72 52.39 o -6 6 0 321.16 350.47 40.34 o -5 6 0 2172.21 2413.58 133.13 o -4 6 0 65.74 102.92 29.64 o -3 6 0 5022.43 5061.63 90.16 o -2 6 0 19163.04 19839.24 905.51 o -1 6 0 8074.38 7412.03 124.16 o 0 6 0 670.01 633.10 40.96 o 1 6 0 9392.77 8826.90 144.44 o 2 6 0 10243.33 10903.90 556.57 o 3 6 0 349.38 398.59 48.70 o 4 6 0 315.53 231.82 62.80 o -8 7 0 157.74 200.60 67.46 o -7 7 0 134.90 185.91 59.39 o -6 7 0 303.98 335.89 41.74 o -5 7 0 6.20 -17.30 28.50 o -4 7 0 230.72 262.56 33.98 o -3 7 0 443.55 484.14 38.45 o -2 7 0 3042.40 2910.62 110.70 o -1 7 0 596.81 530.43 38.51 o 0 7 0 658.32 609.77 75.54 o 1 7 0 8659.26 8096.08 147.19 o 2 7 0 4022.69 4112.29 403.70 o 3 7 0 75.34 47.73 50.24 o -8 8 0 74.45 67.46 72.13 o -7 8 0 857.70 991.57 66.19 o -6 8 0 1638.90 1781.36 80.20 o -5 8 0 1062.73 1103.76 60.84 o -4 8 0 63.23 61.79 30.65 o -3 8 0 272.94 245.45 52.39 o -2 8 0 63.27 51.32 37.68 o -1 8 0 0.81 15.61 26.76 o 0 8 0 146.66 125.99 33.82 o 1 8 0 1602.89 1559.41 77.74 o 2 8 0 232.06 233.53 47.10 o -7 9 0 1991.63 2149.61 91.71 o -6 9 0 3151.47 3707.99 155.02 o -5 9 0 266.95 325.83 62.80 o -4 9 0 915.85 830.02 81.46 o -3 9 0 1600.71 1362.19 94.02 o -2 9 0 899.51 815.66 76.43 o -1 9 0 162.31 206.34 56.70 o 0 9 0 113.74 104.22 36.58 o 1 9 0 12.57 40.20 38.05 o -6 10 0 1179.11 1272.12 110.88 o -5 10 0 10.34 33.01 49.16 o -4 10 0 1891.29 1753.69 115.55 o -2 10 0 727.09 650.59 79.31 o -1 10 0 354.27 345.21 63.88 o 1 -10 1 3.61 4.67 41.63 o 2 -10 1 422.57 340.55 65.31 o 3 -10 1 70.77 34.09 45.21 o 4 -10 1 441.69 335.16 63.52 o 5 -10 1 2078.83 1951.42 119.86 o 6 -10 1 1672.05 1711.35 112.32 o -1 -9 1 225.94 260.32 48.67 o 0 -9 1 175.69 134.11 37.80 o 1 -9 1 1482.30 1235.16 93.30 o 2 -9 1 82.99 100.12 45.57 o 3 -9 1 6.36 -7.18 36.60 o 4 -9 1 163.88 197.01 51.32 o 5 -9 1 910.28 892.10 83.97 o 6 -9 1 327.47 301.22 44.52 o 7 -9 1 98.97 82.91 41.35 o -2 -8 1 3212.52 3334.08 115.37 o -1 -8 1 678.59 588.07 52.70 o 0 -8 1 2308.40 2067.58 79.60 o 1 -8 1 4041.99 3938.86 103.10 o 3 -8 1 302.69 260.17 50.96 o 4 -8 1 1825.44 1963.11 72.27 o 5 -8 1 240.70 234.66 38.62 o 6 -8 1 26.63 50.59 35.91 o 7 -8 1 62.13 75.00 57.77 o 8 -8 1 614.10 702.27 101.91 o -3 -7 1 3044.77 3267.95 169.20 o -2 -7 1 3876.02 4293.46 267.88 o -1 -7 1 342.04 307.61 41.83 o 0 -7 1 7212.60 6806.99 127.99 o 1 -7 1 12369.40 11027.61 583.13 o 2 -7 1 4186.18 3898.39 87.22 o 3 -7 1 1612.63 1591.58 145.33 o 4 -7 1 5771.03 6204.87 271.29 o 5 -7 1 3234.58 3458.22 102.27 o 6 -7 1 85.04 89.23 35.71 o 7 -7 1 343.98 334.09 67.82 o 8 -7 1 69.39 43.06 67.46 o -4 -6 1 26.10 38.40 48.09 o -3 -6 1 591.40 669.97 56.85 o -2 -6 1 1263.04 1281.67 96.53 o -1 -6 1 2260.26 2224.28 75.43 o 0 -6 1 12246.95 11151.38 150.81 o 1 -6 1 19952.92 18728.95 188.39 o 2 -6 1 1365.03 1271.62 36.87 o 3 -6 1 8928.90 9216.91 96.69 o 4 -6 1 13026.59 13092.37 193.96 o 5 -6 1 4326.74 4720.55 104.78 o 6 -6 1 1217.48 1226.32 58.98 o 7 -6 1 2044.32 2253.21 133.49 o 8 -6 1 1052.75 1314.46 123.80 o -5 -5 1 55.23 34.09 49.16 o -4 -5 1 1009.45 1108.48 94.02 o -3 -5 1 814.57 762.46 55.18 o -2 -5 1 19.48 8.64 30.09 o -1 -5 1 612.63 606.87 42.47 o 0 -5 1 2493.27 2459.33 88.99 o 1 -5 1 8336.42 8162.72 245.28 o 2 -5 1 202.31 213.55 25.47 o 3 -5 1 12185.90 12833.01 167.78 o 4 -5 1 20752.12 20469.84 522.03 o 5 -5 1 5045.26 5249.25 108.73 o 6 -5 1 1941.85 2110.12 69.75 o 7 -5 1 4465.12 4143.63 168.66 o 8 -5 1 1748.87 1944.96 133.85 o -6 -4 1 445.29 481.58 75.36 o -5 -4 1 752.99 765.07 79.31 o -4 -4 1 5514.92 5507.01 148.56 o -3 -4 1 1521.84 1583.56 97.43 o -2 -4 1 18.87 27.64 26.70 o -1 -4 1 6230.88 6156.44 119.14 o 0 -4 1 1038.49 1105.86 44.32 o 1 -4 1 305.81 325.34 17.55 o 2 -4 1 3573.24 3748.50 113.75 o 3 -4 1 2959.54 3034.48 42.73 o 4 -4 1 11685.95 11309.61 288.90 o 5 -4 1 7.73 -6.69 17.28 o 6 -4 1 2905.99 3355.95 156.46 o 7 -4 1 5076.59 5401.03 211.36 o 8 -4 1 1272.42 1313.75 118.06 o -6 -3 1 258.19 233.61 56.34 o -5 -3 1 3139.48 2734.79 120.93 o -4 -3 1 15029.77 16812.70 655.98 o -3 -3 1 5471.79 5778.21 368.60 o -2 -3 1 473.81 454.58 21.83 o -1 -3 1 27441.89 28372.89 214.06 o 0 -3 1 11358.73 11875.51 265.62 o 1 -3 1 1517.81 1467.65 27.14 o 2 -3 1 1627.86 1871.02 52.44 o 3 -3 1 1969.27 1858.01 93.94 o 4 -3 1 35.62 30.72 13.80 o 5 -3 1 1284.61 1424.82 60.43 o 6 -3 1 2056.59 2032.93 63.77 o 7 -3 1 2561.31 2374.14 133.85 o 8 -3 1 242.10 146.41 66.39 o -7 -2 1 341.02 275.24 59.93 o -6 -2 1 162.08 191.27 48.80 o -5 -2 1 7983.23 7694.44 190.19 o -4 -2 1 13291.53 14219.68 454.02 o -3 -2 1 8072.03 8607.99 385.84 o -2 -2 1 16460.27 16702.30 799.71 o -1 -2 1 50834.22 54168.70 413.49 o 0 -2 1 12819.00 13985.45 367.35 o 1 -2 1 345.14 326.08 13.59 o 2 -2 1 47127.73 50423.39 391.30 o 3 -2 1 12394.09 12638.52 216.65 o 4 -2 1 2809.23 2773.71 42.13 o 5 -2 1 416.56 414.54 23.83 o 6 -2 1 262.55 317.21 35.54 o 7 -2 1 35.40 57.02 30.66 o 8 -2 1 97.67 60.65 54.90 o -7 -1 1 1.10 8.25 40.91 o -6 -1 1 67.45 64.63 29.96 o -5 -1 1 3063.41 3132.44 61.67 o -4 -1 1 3949.04 3879.54 103.70 o -3 -1 1 251.20 268.41 19.22 o -2 -1 1 31622.50 34219.14 276.15 o -1 -1 1 64722.68 69835.10 1524.39 o 0 -1 1 31831.55 26737.24 1557.62 o 1 -1 1 3160.14 3395.09 87.63 o 2 -1 1 66934.60 67001.02 847.25 o 3 -1 1 18783.96 18485.29 449.57 o 4 -1 1 554.01 541.51 35.61 o 5 -1 1 5761.11 5508.50 99.19 o 6 -1 1 4522.56 4493.91 103.25 o 7 -1 1 598.33 616.26 47.89 o 8 -1 1 12.36 16.15 57.77 o -7 0 1 1.90 -14.79 33.37 o -6 0 1 370.09 372.27 39.49 o -5 0 1 1929.51 1802.06 52.68 o -4 0 1 121.25 105.09 16.58 o -3 0 1 1260.22 1242.84 97.91 o -2 0 1 19119.14 20653.41 324.85 o -1 0 1 8915.20 9904.74 493.92 o 0 0 1 5653.86 5967.07 653.53 o 1 0 1 22510.11 24437.04 288.51 o 2 0 1 28193.86 27891.91 307.38 o 3 0 1 21206.03 21244.00 333.29 o 4 0 1 84.51 78.31 12.45 o 5 0 1 9730.00 8558.37 129.54 o 6 0 1 4366.96 3973.64 97.11 o 7 0 1 672.14 634.40 49.90 o 8 0 1 406.62 326.91 58.85 o -8 1 1 1370.39 1207.53 106.22 o -7 1 1 97.73 78.62 35.78 o -6 1 1 3989.01 3785.92 294.08 o -5 1 1 6029.27 5980.24 103.52 o -4 1 1 70.95 112.26 19.38 o -3 1 1 369.59 440.75 27.51 o -2 1 1 209.07 239.70 13.66 o -1 1 1 354.57 484.80 27.63 o 0 1 1 1.06 30.03 7.50 o 1 1 1 37344.02 41372.11 643.60 o 2 1 1 28544.73 29876.81 498.58 o 3 1 1 4089.36 4237.50 304.21 o 4 1 1 3073.01 2760.57 53.70 o 5 1 1 9667.00 9511.42 155.74 o 6 1 1 5236.29 4502.11 165.25 o 7 1 1 6.20 8.61 36.96 o -8 2 1 722.94 579.18 82.89 o -7 2 1 318.38 318.30 69.26 o -6 2 1 12264.50 12075.55 331.41 o -5 2 1 12229.17 12328.47 418.03 o -4 2 1 38.05 36.02 13.04 o -3 2 1 15162.55 18260.01 846.88 o -2 2 1 33640.25 35775.71 205.39 o -1 2 1 3117.84 3158.19 80.53 o 0 2 1 7.45 9.91 10.03 o 1 2 1 4917.21 5222.74 98.44 o 2 2 1 188.47 260.78 22.69 o 3 2 1 3.27 8.46 23.04 o 4 2 1 2549.53 2293.01 110.88 o 5 2 1 2814.90 2462.42 110.88 o 6 2 1 1793.98 1437.55 91.51 o 7 2 1 125.77 116.98 47.73 o -8 3 1 14.45 1.08 52.75 o -7 3 1 2398.08 2351.90 131.70 o -6 3 1 11965.57 11372.05 145.46 o -5 3 1 7399.99 7680.58 127.92 o -4 3 1 451.08 511.19 21.28 o -3 3 1 26990.76 27782.20 1285.04 o -2 3 1 37224.30 39569.54 687.14 o -1 3 1 1209.23 1194.29 53.21 o 0 3 1 11283.99 11860.66 338.67 o 1 3 1 13549.36 14021.60 257.71 o 2 3 1 3329.86 3478.82 111.17 o 3 3 1 84.48 54.14 21.64 o 4 3 1 285.44 278.83 54.55 o 5 3 1 173.20 159.33 48.09 o 6 3 1 13.41 -1.79 39.47 o -8 4 1 4.11 21.17 56.70 o -7 4 1 913.54 867.34 94.74 o -6 4 1 3446.80 3530.94 134.93 o -5 4 1 1386.73 1540.48 56.56 o -4 4 1 3721.90 4208.21 95.63 o -3 4 1 31475.14 29803.03 1083.90 o -2 4 1 19198.99 19578.60 377.95 o -1 4 1 937.49 962.04 44.31 o 0 4 1 23109.08 21134.33 612.22 o 1 4 1 17559.51 16916.87 519.49 o 2 4 1 2243.39 2268.98 70.32 o 3 4 1 956.38 988.79 57.54 o 4 4 1 4049.35 3613.25 136.00 o 5 4 1 305.51 331.22 59.57 o 6 4 1 36.14 22.97 47.73 o -8 5 1 26.87 51.32 56.70 o -7 5 1 66.37 64.59 57.06 o -6 5 1 2.34 -3.32 28.21 o -5 5 1 15.93 26.64 24.48 o -4 5 1 3204.66 3221.73 97.79 o -3 5 1 11696.56 11768.44 135.75 o -2 5 1 8388.95 7881.79 218.06 o -1 5 1 1758.89 1613.75 81.28 o 0 5 1 21403.21 19243.44 580.44 o 1 5 1 14315.31 14016.40 166.59 o 2 5 1 1881.08 1852.87 88.10 o 3 5 1 3958.73 3720.70 115.01 o 4 5 1 3650.77 3388.25 147.49 o 5 5 1 857.13 913.27 94.74 o -8 6 1 484.43 565.55 81.46 o -7 6 1 2088.99 2351.35 87.21 o -6 6 1 997.34 1108.63 61.89 o -5 6 1 56.24 39.34 25.25 o -4 6 1 300.15 357.42 62.08 o -3 6 1 104.59 94.96 25.80 o -2 6 1 390.66 375.47 23.76 o -1 6 1 2380.61 2146.13 82.71 o 0 6 1 6134.10 5217.25 223.56 o 1 6 1 4615.61 4751.61 107.56 o 2 6 1 85.05 94.87 33.61 o 3 6 1 4281.58 4172.33 170.45 o 4 6 1 2363.54 2260.39 131.34 o -8 7 1 1149.96 964.23 99.76 o -7 7 1 2985.39 3036.23 97.99 o -6 7 1 863.10 967.86 59.83 o -5 7 1 393.66 397.73 40.65 o -4 7 1 4320.31 4410.53 141.39 o -3 7 1 2255.94 2062.75 62.68 o -2 7 1 17.05 14.35 39.47 o -1 7 1 4.97 8.66 23.13 o 0 7 1 33.57 34.66 27.86 o 1 7 1 281.42 310.13 41.28 o 2 7 1 452.10 498.27 52.62 o 3 7 1 1128.94 1091.98 99.04 o -7 8 1 2289.62 2541.28 186.60 o -6 8 1 165.34 180.45 37.67 o -5 8 1 1998.25 2324.50 108.91 o -4 8 1 6584.14 6781.23 128.36 o -3 8 1 875.35 914.71 81.10 o -2 8 1 300.29 357.77 57.42 o -1 8 1 2560.50 2093.17 106.22 o 0 8 1 1303.40 1302.26 65.07 o 1 8 1 31.50 28.45 32.63 o 2 8 1 0.88 40.16 38.95 o -7 9 1 454.01 454.48 52.60 o -6 9 1 7.72 15.49 36.27 o -5 9 1 2222.15 2510.15 136.72 o -4 9 1 4928.34 5034.65 189.47 o -3 9 1 1092.21 934.44 85.41 o -2 9 1 530.22 447.84 62.80 o -1 9 1 4078.93 3364.21 146.05 o 0 9 1 946.77 836.48 87.92 o 1 9 1 0.21 -56.70 56.70 o -5 10 1 1238.78 1291.86 107.30 o -4 10 1 949.03 930.85 92.94 o -3 10 1 32.01 7.18 41.99 o -2 10 1 917.61 812.07 86.48 o 0 -10 2 1185.35 1002.84 112.68 o 2 -10 2 18.69 39.47 46.65 o 3 -10 2 7.05 20.45 45.93 o 4 -10 2 17.50 26.91 44.14 o 5 -10 2 42.30 14.35 45.57 o 6 -10 2 57.18 104.78 54.90 o -1 -9 2 1763.25 1733.06 86.51 o 0 -9 2 4378.24 4028.08 298.38 o 1 -9 2 1586.94 1362.82 64.22 o 2 -9 2 482.07 425.24 60.65 o 3 -9 2 2086.46 1805.01 108.01 o 4 -9 2 2211.99 1816.13 105.86 o 5 -9 2 116.01 102.63 43.06 o 6 -9 2 1.14 32.14 32.60 o 7 -9 2 21.69 22.25 51.32 o -3 -8 2 737.48 783.37 100.48 o -2 -8 2 2.10 -36.01 36.01 o -1 -8 2 2440.99 2326.30 129.72 o 0 -8 2 6019.62 5530.30 287.62 o 1 -8 2 615.60 550.24 44.52 o 2 -8 2 2781.34 2506.72 120.39 o 3 -8 2 9858.03 8782.11 207.41 o 4 -8 2 3236.99 3278.90 194.50 o 5 -8 2 0.46 -13.91 26.09 o 6 -8 2 714.66 716.74 54.01 o 7 -8 2 1168.97 1147.24 101.55 o 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