#------------------------------------------------------------------------------ #$Date: 2009-11-11 20:41:08 +0200 (Wed, 11 Nov 2009) $ #$Revision: 840 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223301.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_2223301_Fobs loop_ _publ_author_name 'Ahmad, Saeed' 'Sadaf, Haseeba' 'Akkurt, Mehmet' 'Sharif, Shahzad' 'Khan, Islam Ullah' _publ_section_title ; Bis(1,3-dibutylthiourea)dicyanidomercury(II) ; _journal_coeditor_code BT5052 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1191 _journal_page_last m1192 _journal_volume 65 _journal_year 2009 _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 111.540 _cell_angle_gamma 90.000 _cell_length_a 17.4692 _cell_length_b 9.5928 _cell_length_c 17.4699 _exptl_crystal_F_000 1256.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file bt5052Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HGCN in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 372.79 _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 2 0 0 60445.11 54878.69 873.57 o 4 0 0 20638.28 20448.13 245.04 o 6 0 0 29218.95 30386.30 673.09 o 8 0 0 59914.77 61346.82 1424.73 o 10 0 0 38848.28 37981.75 970.05 o 12 0 0 41762.14 41033.65 721.46 o 14 0 0 23540.13 23640.54 468.73 o 16 0 0 3430.52 3444.05 197.92 o 18 0 0 5946.52 5946.91 401.75 o 20 0 0 2924.04 3258.72 234.43 o 1 1 0 559.01 661.13 37.62 o 3 1 0 6372.05 6403.49 63.50 o 5 1 0 40315.51 41071.94 352.14 o 7 1 0 9183.11 9254.67 120.01 o 9 1 0 1617.33 1434.91 49.30 o 11 1 0 318.31 401.63 47.24 o 13 1 0 622.38 755.87 73.50 o 15 1 0 1573.17 1634.81 86.61 o 17 1 0 1454.09 1398.42 111.29 o 19 1 0 499.86 485.76 101.89 o 21 1 0 195.87 134.38 88.42 o 0 2 0 2107.56 2366.38 62.73 o 4 2 0 77032.09 75351.18 602.23 o 6 2 0 53723.07 53288.03 536.29 o 8 2 0 21300.14 20541.39 241.11 o 10 2 0 22997.21 22645.91 280.60 o 12 2 0 13807.01 13424.68 212.14 o 14 2 0 8560.30 8746.69 179.55 o 16 2 0 9719.40 10349.85 249.51 o 18 2 0 2937.27 3268.67 155.69 o 20 2 0 3948.26 4245.19 166.52 o 1 3 0 67721.43 64848.35 605.83 o 3 3 0 15707.42 15756.04 160.41 o 5 3 0 25448.17 25142.62 272.44 o 7 3 0 39780.96 39656.60 416.18 o 9 3 0 19756.36 20260.79 256.46 o 11 3 0 7322.48 7148.09 161.04 o 13 3 0 9784.93 9434.55 177.60 o 15 3 0 6474.89 6402.98 170.23 o 17 3 0 3985.16 4008.40 228.42 o 19 3 0 2571.12 2579.80 133.99 o 21 3 0 1410.56 1635.07 146.61 o 0 4 0 6416.14 6468.59 123.31 o 2 4 0 4517.26 4401.67 102.08 o 4 4 0 26690.86 26403.24 285.54 o 6 4 0 16959.50 16879.32 217.36 o 8 4 0 8046.10 8181.41 166.81 o 10 4 0 939.52 984.13 72.30 o 12 4 0 248.28 349.85 62.58 o 14 4 0 1232.37 1301.14 91.51 o 16 4 0 2905.60 3226.81 151.24 o 18 4 0 3332.85 3251.29 143.35 o 20 4 0 350.02 366.80 93.41 o 1 5 0 50388.33 48635.02 533.16 o 3 5 0 39961.55 39868.50 488.32 o 5 5 0 17162.04 16724.19 212.95 o 7 5 0 15940.19 15560.05 209.01 o 9 5 0 16105.99 15619.98 240.87 o 11 5 0 32059.40 31285.69 462.65 o 13 5 0 13586.73 13586.54 213.80 o 15 5 0 5273.58 5490.43 163.46 o 17 5 0 2033.82 2292.34 124.79 o 19 5 0 2131.13 2237.92 123.02 o 0 6 0 12.81 22.21 56.35 o 2 6 0 31.38 33.76 33.99 o 4 6 0 81.44 106.43 44.70 o 6 6 0 2369.29 2208.48 94.07 o 8 6 0 1166.63 1139.05 60.03 o 10 6 0 53.60 94.65 53.24 o 12 6 0 13.81 83.39 58.51 o 14 6 0 17.75 73.01 65.14 o 16 6 0 167.84 78.77 78.16 o 18 6 0 227.92 224.25 112.63 o 1 7 0 11511.24 11728.88 172.97 o 3 7 0 15099.80 14773.74 210.00 o 5 7 0 16158.12 15788.99 244.19 o 7 7 0 8899.45 8660.64 194.68 o 9 7 0 16687.38 16074.49 261.90 o 11 7 0 3916.72 3743.35 179.75 o 13 7 0 3412.17 3436.32 144.40 o 15 7 0 2580.81 2609.85 135.59 o 17 7 0 3152.34 3471.51 180.65 o 0 8 0 2126.22 2420.58 153.39 o 2 8 0 2239.74 2228.43 97.01 o 4 8 0 8854.85 8848.90 173.25 o 6 8 0 5372.05 5245.55 139.11 o 8 8 0 2933.31 3122.14 113.71 o 10 8 0 1443.21 1315.46 99.68 o 12 8 0 1369.47 1249.45 96.28 o 14 8 0 1673.76 1655.12 133.00 o 16 8 0 821.59 1001.30 134.26 o 1 9 0 521.27 643.67 99.82 o 3 9 0 2635.30 2702.88 142.47 o 5 9 0 4090.05 4450.85 190.16 o 7 9 0 5192.87 5165.84 163.74 o 9 9 0 304.25 138.30 89.97 o 11 9 0 598.97 650.28 106.39 o 13 9 0 439.98 627.04 134.92 o 15 9 0 1042.00 1114.78 135.01 o 0 10 0 4402.58 4439.80 261.34 o 2 10 0 6393.41 6090.30 233.50 o 4 10 0 2438.23 2319.88 148.89 o 6 10 0 1765.32 1818.85 166.92 o 8 10 0 2469.86 2236.27 174.83 o 10 10 0 3489.88 3521.81 275.78 o 12 10 0 2027.76 2075.57 245.01 o 1 11 0 107.46 -12.95 109.69 o 3 11 0 0.26 28.81 123.55 o 5 11 0 32.87 -10.36 123.45 o 7 11 0 99.64 29.99 133.16 o 9 11 0 56.91 -192.93 192.93 o 11 11 0 32.68 126.17 183.57 o 0 12 0 1678.06 1769.69 314.40 o 2 12 0 1097.21 1386.45 182.62 o 4 12 0 1268.13 1673.31 266.33 o 6 12 0 1423.37 1104.72 179.27 o -21 1 1 3283.95 3354.53 153.77 o -19 1 1 3023.34 3154.62 137.51 o -17 1 1 4595.20 4393.99 163.29 o -15 1 1 13941.95 14002.37 228.02 o -13 1 1 28603.99 28852.45 351.21 o -11 1 1 30633.98 30921.96 339.77 o -9 1 1 33425.63 33732.73 356.44 o -7 1 1 29410.56 29799.25 310.45 o -5 1 1 61066.46 58243.52 488.52 o 3 1 1 41743.97 41293.80 335.27 o 5 1 1 17030.89 17440.09 164.22 o 7 1 1 43530.91 43173.18 444.43 o 9 1 1 47077.24 45555.52 552.60 o 11 1 1 31437.28 30906.21 399.83 o 13 1 1 17307.29 16642.69 255.99 o 15 1 1 9001.49 8942.13 180.64 o 17 1 1 3770.02 3858.49 164.63 o 19 1 1 3021.89 3202.10 162.73 o 21 1 1 3315.52 3350.83 181.38 o -20 2 1 2525.65 2624.61 124.45 o -18 2 1 4051.93 4218.08 149.81 o -16 2 1 2449.20 2273.50 121.17 o -14 2 1 932.37 903.07 68.45 o -12 2 1 2749.18 2814.80 82.76 o -10 2 1 12219.85 12441.13 195.87 o -8 2 1 27477.17 28270.02 303.76 o -6 2 1 36543.99 37508.72 383.58 o -4 2 1 6489.12 6771.36 71.58 o 0 2 1 17347.87 17851.58 151.98 o 4 2 1 19942.26 20462.56 180.17 o 6 2 1 16223.87 16259.51 188.73 o 8 2 1 8521.93 8793.42 134.46 o 10 2 1 3084.18 3144.86 95.29 o 12 2 1 2386.52 2363.84 87.04 o 14 2 1 5407.95 5753.95 143.09 o 16 2 1 5063.03 5105.01 180.67 o 18 2 1 1472.92 1631.69 131.38 o 20 2 1 717.65 661.61 122.79 o -21 3 1 1269.88 1336.13 112.22 o -19 3 1 4427.56 4656.20 151.81 o -17 3 1 5511.10 5456.59 166.63 o -15 3 1 1465.77 1391.23 89.62 o -13 3 1 1153.78 1190.05 73.45 o -11 3 1 10214.33 10580.84 203.15 o -9 3 1 20249.39 20608.91 240.80 o -7 3 1 47760.89 47594.51 488.84 o -5 3 1 33672.38 34284.67 334.23 o -3 3 1 9616.36 10127.53 100.21 o -1 3 1 3954.24 4026.26 53.72 o 1 3 1 19107.94 18460.27 179.30 o 3 3 1 31027.39 31227.53 292.32 o 5 3 1 40157.26 40600.07 456.70 o 7 3 1 14373.41 14147.52 196.25 o 9 3 1 6396.46 6552.30 128.95 o 11 3 1 5348.62 5116.23 124.74 o 13 3 1 5543.04 5643.60 137.46 o 15 3 1 4885.61 4746.32 152.05 o 17 3 1 4816.53 4693.66 181.72 o 19 3 1 2273.24 2322.39 232.34 o -20 4 1 2066.82 2238.21 122.75 o -18 4 1 2519.36 2406.59 115.45 o -16 4 1 5813.19 5565.51 163.18 o -14 4 1 15301.66 14675.55 241.28 o -12 4 1 16267.65 16136.28 227.66 o -10 4 1 15831.96 15746.84 216.15 o -8 4 1 17218.78 17065.29 206.17 o -6 4 1 17422.56 18183.07 213.21 o -4 4 1 44316.69 43541.66 398.77 o -2 4 1 59183.52 58066.86 584.25 o 0 4 1 58267.96 56528.11 568.72 o 2 4 1 25454.26 25948.50 302.54 o 4 4 1 33714.21 33549.15 383.33 o 6 4 1 17825.28 17802.48 247.22 o 8 4 1 21829.79 21652.62 297.51 o 10 4 1 18371.13 17650.22 288.29 o 12 4 1 14726.62 14489.96 237.66 o 14 4 1 7818.88 7695.56 171.47 o 16 4 1 2734.10 3021.33 149.92 o 18 4 1 2215.21 2120.57 147.94 o 20 4 1 1698.18 1843.21 151.20 o -19 5 1 36.11 -24.31 79.33 o -17 5 1 174.94 92.38 73.93 o -15 5 1 563.28 671.84 84.45 o -13 5 1 67.41 78.23 57.76 o -11 5 1 191.80 226.11 51.93 o -9 5 1 1120.08 1216.93 59.48 o -7 5 1 1364.00 1392.70 53.20 o -5 5 1 2552.83 2682.62 66.85 o -3 5 1 1003.79 1060.08 58.12 o -1 5 1 566.51 627.78 36.83 o 1 5 1 541.54 593.23 64.52 o 3 5 1 254.98 306.37 48.54 o 5 5 1 1939.03 2001.37 85.58 o 7 5 1 667.80 735.90 59.63 o 9 5 1 121.09 53.79 54.12 o 11 5 1 242.99 299.27 69.90 o 13 5 1 512.03 692.46 77.88 o 15 5 1 270.92 272.28 92.75 o 17 5 1 131.55 184.97 86.85 o 19 5 1 16.24 -65.31 105.88 o -18 6 1 2507.44 2647.51 142.27 o -16 6 1 5204.20 5316.02 155.15 o -14 6 1 6142.92 5845.81 149.92 o -12 6 1 14302.82 14122.57 235.58 o -10 6 1 13963.61 13627.40 203.81 o -8 6 1 8071.58 8108.36 121.28 o -6 6 1 12029.94 11981.30 178.18 o -4 6 1 29275.74 28194.55 375.78 o -2 6 1 40097.91 38858.02 442.79 o 0 6 1 23332.54 23478.12 328.10 o 2 6 1 26779.68 25641.02 342.56 o 4 6 1 12830.05 12217.74 220.13 o 6 6 1 18249.13 18299.63 241.50 o 8 6 1 15445.33 15092.70 243.03 o 10 6 1 15839.87 15947.76 262.93 o 12 6 1 7286.19 7566.39 191.31 o 14 6 1 3243.37 3267.04 120.09 o 16 6 1 2627.50 2676.50 132.40 o 18 6 1 2393.40 2287.38 187.95 o -17 7 1 758.61 729.00 121.60 o -15 7 1 412.16 327.74 89.82 o -13 7 1 176.21 136.55 72.34 o -11 7 1 373.07 368.90 68.52 o -9 7 1 4993.71 4858.23 122.54 o -7 7 1 4430.63 4235.09 151.44 o -5 7 1 3835.07 3738.88 109.25 o -3 7 1 511.08 585.43 56.04 o -1 7 1 612.42 605.59 47.99 o 1 7 1 2428.35 2485.47 75.09 o 3 7 1 7148.75 7120.28 167.41 o 5 7 1 5885.83 5978.16 232.43 o 7 7 1 2113.11 2171.60 106.25 o 9 7 1 214.21 169.71 67.72 o 11 7 1 95.71 90.96 68.05 o 13 7 1 1258.66 1362.22 120.69 o 15 7 1 798.19 721.70 141.91 o 17 7 1 573.22 531.20 121.34 o -16 8 1 1058.90 1243.02 136.03 o -14 8 1 1972.57 1902.67 136.71 o -12 8 1 948.55 822.48 87.22 o -10 8 1 2480.73 2527.63 118.92 o -8 8 1 8631.64 8603.01 181.39 o -6 8 1 10522.43 10166.50 192.61 o -4 8 1 3326.91 3270.21 115.17 o -2 8 1 3122.68 3170.71 93.44 o 0 8 1 6296.77 6114.53 149.30 o 2 8 1 4178.63 4366.77 160.03 o 4 8 1 12848.80 12704.68 217.79 o 6 8 1 8875.84 8909.56 197.64 o 8 8 1 3479.27 3337.46 134.23 o 10 8 1 765.31 922.54 110.78 o 12 8 1 1653.65 1687.08 134.00 o 14 8 1 1577.42 1512.09 136.65 o 16 8 1 1761.92 1849.48 157.05 o -15 9 1 1759.94 1961.80 148.55 o -13 9 1 1899.44 2097.93 168.47 o -11 9 1 2807.56 3016.63 153.45 o -9 9 1 1909.44 1596.56 108.33 o -7 9 1 3461.44 3516.16 154.07 o -5 9 1 3549.80 3718.43 141.13 o -3 9 1 7078.30 6958.24 186.33 o -1 9 1 6339.16 6096.06 204.25 o 1 9 1 4824.19 5188.03 188.98 o 3 9 1 4199.40 4086.19 171.55 o 5 9 1 3703.66 3918.93 165.83 o 7 9 1 2740.09 2795.33 125.27 o 9 9 1 2845.49 2675.20 144.98 o 11 9 1 3340.23 3428.09 171.42 o 13 9 1 835.91 756.94 143.77 o 15 9 1 1036.99 1112.46 165.26 o -12 10 1 129.31 -61.62 161.80 o -10 10 1 196.65 412.84 167.41 o -8 10 1 227.48 173.13 125.03 o -6 10 1 178.43 54.96 113.70 o -4 10 1 556.08 475.28 109.93 o -2 10 1 238.42 203.45 103.32 o 0 10 1 175.43 269.49 102.64 o 2 10 1 1326.77 1277.71 125.89 o 4 10 1 384.24 338.48 105.31 o 6 10 1 173.83 77.83 101.63 o 8 10 1 151.52 144.90 127.38 o 10 10 1 269.04 133.46 137.96 o 12 10 1 36.60 -17.81 186.78 o -11 11 1 1261.10 1007.84 227.20 o -9 11 1 1327.69 1510.74 211.60 o -7 11 1 1330.85 1119.34 160.39 o -5 11 1 2608.52 2500.39 209.57 o -3 11 1 2756.33 2539.96 187.35 o -1 11 1 3816.88 3914.31 184.59 o 1 11 1 2631.39 2535.87 160.64 o 3 11 1 1493.78 1432.70 145.63 o 5 11 1 1942.14 2069.80 184.24 o 7 11 1 2217.45 2105.79 190.45 o 9 11 1 1848.66 1920.29 240.52 o -6 12 1 248.98 -4.92 141.49 o -4 12 1 120.88 140.05 142.21 o -2 12 1 8.18 -81.37 136.88 o 0 12 1 5.12 -23.12 129.49 o 2 12 1 191.74 278.95 175.99 o 4 12 1 232.50 311.58 148.32 o 6 12 1 150.99 20.58 143.16 o -22 0 2 1624.15 1387.96 159.98 o -20 0 2 3433.03 3481.12 188.76 o -18 0 2 5791.43 5992.43 221.76 o -16 0 2 16978.92 16601.68 447.06 o -14 0 2 31679.60 30898.03 567.00 o -12 0 2 26515.24 27039.79 451.54 o -10 0 2 19692.88 19903.60 319.25 o -8 0 2 39315.76 39143.32 563.98 o -6 0 2 68667.83 66779.98 923.22 o 2 0 2 62427.64 58377.76 659.91 o 4 0 2 11623.85 11078.68 159.93 o 6 0 2 46782.82 47491.82 1084.13 o 8 0 2 56701.95 55476.03 1086.11 o 10 0 2 36132.40 34235.77 612.95 o 12 0 2 21407.71 21112.52 428.13 o 14 0 2 4482.64 5034.84 190.41 o 16 0 2 4339.46 4031.90 224.85 o 18 0 2 3513.44 3499.30 234.49 o 20 0 2 5273.69 5907.69 324.84 o -21 1 2 2113.56 2114.35 118.30 o -19 1 2 827.50 742.44 83.84 o -17 1 2 51.95 62.76 61.65 o -15 1 2 43.82 143.73 54.64 o -13 1 2 1049.38 1165.16 59.65 o -11 1 2 7742.20 8310.55 122.84 o -9 1 2 2360.25 2347.08 57.43 o -7 1 2 26432.08 27029.78 303.31 o -5 1 2 6551.51 7125.82 74.35 o -3 1 2 29574.56 29458.42 239.83 o -1 1 2 2472.98 2682.34 28.06 o 3 1 2 27284.15 28067.70 235.36 o 5 1 2 12021.88 12863.57 144.31 o 7 1 2 87.46 105.55 30.84 o 9 1 2 111.30 150.93 41.68 o 11 1 2 1627.65 1853.14 77.99 o 13 1 2 505.14 440.87 63.88 o 15 1 2 5908.44 5843.41 149.73 o 17 1 2 440.92 340.00 105.32 o 19 1 2 17.21 19.66 99.66 o -22 2 2 2629.51 2520.13 132.73 o -20 2 2 3491.28 3312.79 133.34 o -18 2 2 4820.42 4732.82 143.76 o -16 2 2 5316.28 5617.06 155.15 o -14 2 2 9436.00 9324.23 158.06 o -12 2 2 22795.61 23146.06 311.08 o -10 2 2 27757.29 27984.43 306.21 o -8 2 2 23919.30 23476.57 240.33 o -6 2 2 18842.84 18830.54 192.03 o -4 2 2 57862.05 56712.31 435.52 o -2 2 2 8408.75 8874.00 71.12 o 0 2 2 26783.67 27728.83 252.71 o 2 2 2 45747.52 45421.72 389.45 o 4 2 2 65845.23 63707.37 516.51 o 6 2 2 31137.75 31314.82 385.74 o 8 2 2 14298.27 13908.57 219.79 o 10 2 2 14358.26 14343.74 220.07 o 12 2 2 8572.02 8427.22 165.82 o 14 2 2 10434.22 10252.16 196.67 o 16 2 2 4309.71 4259.50 263.70 o 18 2 2 2935.63 2876.78 156.87 o 20 2 2 1092.46 876.75 204.89 o -21 3 2 1930.24 2062.31 139.02 o -19 3 2 4368.47 4499.59 147.54 o -17 3 2 3772.08 3684.22 124.46 o -15 3 2 4381.35 4449.06 125.86 o -13 3 2 7116.15 7432.10 137.20 o -11 3 2 11126.61 10902.79 145.63 o -9 3 2 37030.17 38137.40 378.83 o -7 3 2 25712.29 26509.52 268.35 o -5 3 2 23581.64 24468.61 230.55 o -3 3 2 842.59 945.57 27.77 o -1 3 2 76122.47 72499.32 606.34 o 1 3 2 58318.52 58329.23 493.49 o 3 3 2 22125.94 22698.60 220.67 o 5 3 2 11992.76 12050.76 163.55 o 7 3 2 19234.91 19085.00 260.64 o 9 3 2 9224.20 9281.51 164.13 o 11 3 2 6692.54 6683.37 143.88 o 13 3 2 11397.13 11423.82 207.06 o 15 3 2 3706.82 3755.70 139.75 o 17 3 2 3274.06 3455.68 163.08 o 19 3 2 1186.50 1313.11 160.77 o -20 4 2 983.43 953.33 101.59 o -18 4 2 1873.32 1949.05 107.15 o -16 4 2 892.08 890.58 79.50 o -14 4 2 631.70 747.76 63.72 o -12 4 2 699.71 715.58 57.73 o -10 4 2 11171.57 10991.50 165.91 o -8 4 2 12383.39 12556.98 152.12 o -6 4 2 2533.23 2693.78 72.10 o -4 4 2 158.78 191.50 21.34 o -2 4 2 3754.11 3965.61 63.00 o 0 4 2 6110.52 6123.41 103.20 o 2 4 2 5318.75 5344.28 84.34 o 4 4 2 19714.27 19200.09 258.08 o 6 4 2 6282.66 6271.63 123.34 o 8 4 2 3022.97 3164.42 101.33 o 10 4 2 350.47 391.51 75.42 o 12 4 2 1557.74 1560.32 86.75 o 14 4 2 1336.35 1378.85 91.35 o 16 4 2 2147.73 2303.39 218.95 o 18 4 2 721.59 830.14 144.91 o -19 5 2 2220.26 2218.24 125.95 o -17 5 2 6284.75 6433.44 165.37 o 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