#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221011.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_2221011_Fobs loop_ _publ_author_name 'Terao, Hiromitsu' 'Gesing, Thorsten M.' 'Ishihara, Hideta' 'Furukawa, Yoshihiro' 'Gowda, B. Thimme' _publ_section_title ; Guanidinium tetrabromidomercurate(II) ; _journal_coeditor_code BT2874 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m323 _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 111.670 _cell_angle_gamma 90.000 _cell_length_a 10.0350 _cell_length_b 11.1640 _cell_length_c 13.3580 _exptl_crystal_F_000 1144.00 _reflns_d_resolution_high 0.8088 _[local]_cod_data_source_file bt2874Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 15 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 525.18 _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 50451.38 55139.84 717.22 o 4 0 0 3350.32 3220.04 239.37 o 6 0 0 18421.14 19900.58 675.36 o 8 0 0 487.16 781.03 313.49 o 10 0 0 5410.97 5152.02 354.67 o 1 1 0 9877.04 10836.07 359.81 o 3 1 0 11329.79 12415.12 213.49 o 5 1 0 18794.81 19298.98 241.15 o 7 1 0 3716.89 4319.42 174.63 o 9 1 0 1717.07 1649.76 186.56 o 11 1 0 7.92 202.72 200.93 o 0 2 0 79494.46 82903.81 1030.40 o 2 2 0 51037.92 51894.76 1273.21 o 4 2 0 44174.69 43441.50 882.75 o 6 2 0 13469.51 13917.25 224.23 o 8 2 0 1106.31 874.15 181.06 o 10 2 0 857.47 699.10 217.97 o 1 3 0 14397.45 14595.56 290.37 o 3 3 0 58924.13 57568.01 1632.83 o 5 3 0 1914.05 1885.29 165.02 o 7 3 0 10580.12 10933.28 211.47 o 9 3 0 2421.86 2296.45 190.92 o 11 3 0 5.91 -129.74 264.13 o 0 4 0 79581.13 78844.99 539.71 o 2 4 0 47944.34 43783.98 1760.41 o 4 4 0 31122.53 30797.68 1214.14 o 6 4 0 791.67 587.33 176.41 o 8 4 0 4453.93 4083.17 221.74 o 10 4 0 186.37 236.09 233.91 o 1 5 0 14099.43 14202.91 215.31 o 3 5 0 27329.83 27232.48 559.24 o 5 5 0 50612.06 51702.73 2150.35 o 7 5 0 2103.78 1940.79 189.08 o 9 5 0 191.39 420.85 205.75 o 0 6 0 4008.06 4002.22 248.27 o 2 6 0 5900.94 5851.80 190.93 o 4 6 0 4355.56 4610.83 178.46 o 6 6 0 830.69 849.21 163.73 o 8 6 0 2451.04 2493.25 232.75 o 10 6 0 9.76 169.56 262.56 o 1 7 0 60298.63 64076.75 968.23 o 3 7 0 521.26 456.83 186.17 o 5 7 0 19179.38 19188.07 529.68 o 7 7 0 324.76 187.20 174.43 o 9 7 0 758.24 923.04 274.42 o 0 8 0 7032.83 8244.97 322.06 o 2 8 0 10645.04 10375.24 223.60 o 4 8 0 2426.63 2508.08 171.79 o 6 8 0 100.86 -47.37 216.07 o 8 8 0 857.42 733.55 245.72 o 1 9 0 19153.82 20181.52 310.53 o 3 9 0 2638.01 2850.26 200.58 o 5 9 0 60.83 117.29 199.54 o 7 9 0 1160.67 1245.13 233.15 o 0 10 0 9388.46 9929.94 395.67 o 2 10 0 11563.64 11383.91 314.43 o 4 10 0 121.24 -2.76 225.72 o 6 10 0 16.87 164.15 263.64 o 1 11 0 583.46 610.96 207.53 o 3 11 0 8093.30 8099.84 341.27 o 5 11 0 56.26 263.18 201.95 o 0 12 0 4981.60 4830.66 378.17 o 2 12 0 598.52 251.43 227.36 o 4 12 0 1990.20 2114.37 278.60 o 1 13 0 42.74 -15.56 263.81 o 3 13 0 202.28 -84.13 265.01 o -11 1 1 2863.49 2871.70 271.49 o -9 1 1 5228.06 5521.24 210.98 o -7 1 1 756.27 751.04 164.78 o -5 1 1 55924.39 59131.84 516.73 o -3 1 1 20201.63 20637.23 264.32 o -1 1 1 118098.21 127789.92 897.91 o 1 1 1 84620.85 91904.19 4434.01 o 3 1 1 88.85 152.19 167.49 o 5 1 1 58294.33 62958.23 1045.09 o 7 1 1 8684.17 9130.71 246.44 o 9 1 1 1778.49 1529.29 200.67 o 11 1 1 854.28 309.85 202.50 o -10 2 1 58.78 96.04 203.26 o -8 2 1 9171.43 9858.98 197.15 o -6 2 1 7113.74 7254.43 193.22 o -4 2 1 88.21 163.98 153.27 o -2 2 1 275816.84 299427.97 4936.44 o 0 2 1 3424.52 3355.19 308.31 o 2 2 1 10102.25 10308.46 341.64 o 4 2 1 240.87 249.57 158.23 o 6 2 1 1144.83 1346.61 204.50 o 8 2 1 12060.13 12313.47 224.13 o 10 2 1 385.00 188.00 222.73 o -11 3 1 1.77 6.96 233.18 o -9 3 1 1067.86 781.40 190.78 o -7 3 1 24274.56 24177.82 309.45 o -5 3 1 9140.06 8963.63 190.10 o -3 3 1 11574.34 10813.93 224.18 o -1 3 1 159.60 348.32 255.48 o 1 3 1 38874.88 38371.16 1216.29 o 3 3 1 153447.42 153646.58 5144.03 o 5 3 1 6545.37 6430.60 195.59 o 7 3 1 1889.08 1920.30 179.21 o 9 3 1 595.57 759.58 237.47 o -10 4 1 97.31 171.06 237.74 o -8 4 1 6945.15 6864.45 217.92 o -6 4 1 17540.14 17863.37 478.41 o -4 4 1 18755.54 18211.71 738.15 o -2 4 1 11170.73 10144.06 297.55 o 0 4 1 4799.78 4158.03 214.74 o 2 4 1 86391.38 82455.86 3771.72 o 4 4 1 33954.53 34628.20 1179.03 o 6 4 1 1217.37 1280.19 169.87 o 8 4 1 1337.59 1422.21 171.21 o 10 4 1 159.43 26.69 255.06 o -9 5 1 159.20 230.49 228.59 o -7 5 1 5830.55 5808.37 262.19 o -5 5 1 3369.13 3425.09 189.07 o -3 5 1 28813.96 29319.52 591.41 o -1 5 1 3720.44 3495.73 184.73 o 1 5 1 284.03 344.11 177.84 o 3 5 1 33557.66 33552.11 1175.24 o 5 5 1 1869.68 2072.04 207.47 o 7 5 1 1921.78 1926.96 222.93 o 9 5 1 358.18 236.75 202.56 o -10 6 1 2284.00 2097.21 271.42 o -8 6 1 242.26 248.77 184.54 o -6 6 1 28905.68 29339.71 1204.46 o -4 6 1 32315.48 33055.71 679.83 o -2 6 1 1531.35 1638.58 145.24 o 0 6 1 57726.63 58156.95 773.38 o 2 6 1 22362.44 22356.40 676.81 o 4 6 1 22420.76 22888.65 753.46 o 6 6 1 8221.57 8326.72 351.62 o 8 6 1 91.37 64.83 200.56 o 10 6 1 1568.64 2566.18 448.22 o -9 7 1 4.85 -194.83 246.35 o -7 7 1 2182.25 2082.52 183.86 o -5 7 1 568.94 676.47 209.83 o -3 7 1 1768.18 1805.14 188.64 o -1 7 1 11265.01 11957.30 246.80 o 1 7 1 1056.86 2315.97 455.22 o 3 7 1 16972.38 16993.06 672.41 o 5 7 1 153.93 202.27 201.17 o 7 7 1 62.86 -131.03 222.29 o 9 7 1 0.02 -55.28 266.12 o -8 8 1 174.83 -13.16 269.06 o -6 8 1 1051.36 866.51 238.86 o -4 8 1 7786.88 8100.60 222.82 o -2 8 1 21208.64 21511.11 308.94 o 0 8 1 47379.52 49386.28 1057.95 o 2 8 1 50.87 114.23 170.65 o 4 8 1 1333.15 1403.36 235.99 o 6 8 1 10334.08 10238.17 287.61 o 8 8 1 935.88 670.52 228.07 o -7 9 1 1387.54 1237.76 217.77 o -5 9 1 2585.35 2651.77 204.17 o -3 9 1 15234.85 15692.07 578.82 o -1 9 1 5889.74 6082.09 208.77 o 1 9 1 40.32 -53.58 187.54 o 3 9 1 6871.95 6673.11 240.37 o 5 9 1 178.80 140.55 213.96 o 7 9 1 2521.82 2312.18 234.69 o -8 10 1 1670.09 1042.12 1073.60 o -6 10 1 133.10 84.48 267.18 o -4 10 1 270.85 239.52 240.26 o -2 10 1 7539.38 7832.40 250.48 o 0 10 1 41.93 240.52 228.25 o 2 10 1 6365.73 6276.36 239.94 o 4 10 1 2671.94 2650.97 217.40 o 6 10 1 472.62 514.74 229.18 o -7 11 1 403.81 490.38 278.34 o -5 11 1 475.53 654.20 327.53 o -3 11 1 4457.14 4226.87 281.55 o -1 11 1 6552.43 6487.39 236.60 o 1 11 1 1487.09 1447.65 205.25 o 3 11 1 649.35 663.08 207.85 o 5 11 1 1057.98 958.55 293.43 o -4 12 1 23.42 -12.64 293.75 o -2 12 1 27.32 -52.99 273.09 o 0 12 1 2053.55 1702.74 260.38 o 2 12 1 4812.64 4962.32 270.86 o 4 12 1 1156.38 924.35 284.38 o -3 13 1 42.91 51.12 274.53 o -1 13 1 197.44 161.81 273.49 o 1 13 1 3675.58 3705.22 300.14 o 3 13 1 973.96 870.32 284.72 o -10 0 2 8332.42 8785.40 481.50 o -8 0 2 804.49 814.04 205.91 o -6 0 2 25072.49 26070.91 434.77 o -4 0 2 198469.31 206256.38 707.75 o -2 0 2 64294.01 66075.15 2132.92 o 0 0 2 96691.70 88465.77 874.08 o 2 0 2 21536.75 22533.42 455.11 o 4 0 2 30168.01 31045.34 424.98 o 6 0 2 62428.71 67013.82 2683.55 o 8 0 2 56.45 -211.84 307.59 o 10 0 2 1511.74 1487.09 313.01 o -11 1 2 2.24 25.85 231.41 o -9 1 2 220.50 142.85 176.45 o -7 1 2 827.69 865.96 179.26 o -5 1 2 0.55 1480.27 660.52 o -3 1 2 119281.25 123920.27 1623.35 o -1 1 2 2930.72 2983.92 359.59 o 1 1 2 30235.66 32384.20 1328.93 o 3 1 2 12641.18 12884.16 204.91 o 5 1 2 160.29 63.53 215.72 o 7 1 2 2770.33 2834.53 174.32 o 9 1 2 140.41 117.98 202.64 o -10 2 2 1825.32 1639.07 217.44 o -8 2 2 6394.99 6507.20 194.85 o -6 2 2 25570.03 27055.37 300.51 o -4 2 2 36574.73 36595.88 411.13 o -2 2 2 29818.47 29155.70 965.71 o 0 2 2 86234.50 93608.39 4035.75 o 2 2 2 40810.32 39884.25 1604.95 o 4 2 2 11309.34 11624.72 249.60 o 6 2 2 5406.72 5523.43 208.79 o 8 2 2 1676.02 1631.21 175.43 o 10 2 2 979.08 1220.20 273.81 o -11 3 2 35.80 -118.04 251.26 o -9 3 2 319.15 373.02 198.56 o -7 3 2 11394.72 11610.13 223.85 o -5 3 2 71.46 193.92 149.49 o -3 3 2 116252.15 115555.20 2284.10 o -1 3 2 25283.74 25377.15 781.14 o 1 3 2 47.07 19.48 201.72 o 3 3 2 52731.21 53375.78 1958.67 o 5 3 2 453.27 427.16 185.17 o 7 3 2 4824.56 5371.47 195.82 o 9 3 2 1115.52 1021.39 214.41 o -10 4 2 444.77 779.63 208.16 o -8 4 2 16656.22 16880.88 252.12 o -6 4 2 5766.40 5707.63 211.90 o -4 4 2 243.88 21.36 151.08 o -2 4 2 37903.88 35300.14 1709.54 o 0 4 2 4298.87 4224.73 203.44 o 2 4 2 97595.92 92268.13 4695.54 o 4 4 2 2678.17 2439.90 218.88 o 6 4 2 3797.87 3955.96 190.35 o 8 4 2 5225.20 5111.76 213.71 o 10 4 2 30.99 -237.57 263.50 o -11 5 2 395.99 108.22 206.86 o -9 5 2 4036.40 3744.89 217.23 o -7 5 2 10145.01 10131.74 284.54 o -5 5 2 14869.13 14787.27 498.14 o -3 5 2 481.14 476.35 159.85 o -1 5 2 39410.32 37205.62 972.43 o 1 5 2 111700.35 110349.29 3573.93 o 3 5 2 14668.36 14968.81 710.39 o 5 5 2 5978.98 6033.11 200.04 o 7 5 2 998.30 914.03 199.11 o 9 5 2 1132.06 1476.64 238.82 o -10 6 2 140.28 192.44 226.79 o -8 6 2 8.88 16.71 227.00 o -6 6 2 742.64 526.64 185.30 o -4 6 2 3588.08 3760.25 274.76 o -2 6 2 24600.78 24798.95 748.78 o 0 6 2 10296.26 10271.26 276.74 o 2 6 2 1209.67 1143.63 228.35 o 4 6 2 2462.75 2454.50 184.63 o 6 6 2 861.74 726.64 226.97 o 8 6 2 579.76 440.77 199.03 o -9 7 2 1433.43 1201.52 208.91 o -7 7 2 125.22 -23.36 242.43 o -5 7 2 39608.75 41541.07 662.30 o -3 7 2 7162.76 7339.34 216.51 o -1 7 2 23386.23 24118.57 464.55 o 1 7 2 24839.51 25175.49 662.45 o 3 7 2 62.90 93.80 184.19 o 5 7 2 20661.57 20697.45 748.23 o 7 7 2 1991.00 2008.56 265.92 o 9 7 2 220.98 100.05 209.12 o -8 8 2 2851.30 2507.45 271.78 o -6 8 2 790.36 648.47 236.35 o -4 8 2 67.58 -78.53 230.10 o -2 8 2 10200.65 10357.36 221.91 o 0 8 2 253.91 418.60 199.73 o 2 8 2 8160.62 7765.49 293.90 o 4 8 2 40.77 -80.85 238.32 o 6 8 2 1034.85 1076.74 257.37 o 8 8 2 1218.94 1102.19 227.33 o -9 9 2 205.36 250.93 413.46 o -7 9 2 491.16 168.72 272.83 o -5 9 2 6803.57 7117.28 303.44 o -3 9 2 24106.92 25717.27 1100.18 o -1 9 2 5869.59 6360.94 204.64 o 1 9 2 74.82 58.72 164.69 o 3 9 2 2193.85 2252.92 182.02 o 5 9 2 3425.22 3608.78 239.02 o 7 9 2 1284.32 1469.63 243.21 o -8 10 2 388.49 96.09 293.46 o -6 10 2 198.56 112.35 268.01 o -4 10 2 7037.51 6928.41 253.48 o -2 10 2 24279.67 23964.79 695.19 o 0 10 2 1264.64 1279.26 224.29 o 2 10 2 68.95 84.89 191.71 o 4 10 2 2905.55 3046.80 256.91 o 6 10 2 973.59 807.33 294.22 o -7 11 2 2985.12 1556.07 376.74 o -5 11 2 601.63 542.91 329.65 o -3 11 2 1072.65 1173.22 288.75 o -1 11 2 761.26 840.27 223.43 o 1 11 2 1360.50 1567.03 233.98 o 3 11 2 5647.98 5574.93 212.05 o 5 11 2 1088.41 1346.90 242.82 o -4 12 2 1198.55 906.50 381.68 o -2 12 2 212.60 6.84 276.54 o 0 12 2 5918.05 5955.27 286.88 o 2 12 2 1425.98 1620.31 240.84 o 4 12 2 1184.92 1159.52 224.31 o -3 13 2 44.03 -79.14 302.41 o -1 13 2 20.14 -0.82 301.84 o 1 13 2 25.76 246.13 270.35 o -11 1 3 1699.84 1512.83 194.96 o -9 1 3 2432.00 2491.12 194.70 o -7 1 3 780.56 1093.59 165.43 o -5 1 3 132186.70 133633.91 1970.58 o -3 1 3 31173.66 30032.28 391.33 o -1 1 3 45592.73 41612.39 1445.08 o 1 1 3 168855.42 168793.45 6760.54 o 3 1 3 20992.47 20529.13 387.33 o 5 1 3 37837.99 41209.57 805.90 o 7 1 3 1431.39 1122.61 228.40 o 9 1 3 21.47 120.86 244.79 o -10 2 3 1685.22 1651.87 234.25 o -8 2 3 7319.14 7156.41 195.96 o -6 2 3 11445.55 11930.56 219.72 o -4 2 3 15799.25 15188.03 210.15 o -2 2 3 59861.21 59138.43 1808.22 o 0 2 3 116291.52 117807.70 5273.80 o 2 2 3 15526.50 14280.95 613.63 o 4 2 3 40938.98 43038.95 883.92 o 6 2 3 97.49 194.92 162.63 o 8 2 3 1816.80 1539.76 170.52 o 10 2 3 14.49 -146.40 203.75 o -11 3 3 582.86 425.76 266.60 o -9 3 3 5248.95 5085.81 225.98 o -7 3 3 12417.42 12524.70 206.41 o -5 3 3 8184.72 8138.93 159.72 o -3 3 3 34430.90 32995.82 684.17 o -1 3 3 135320.02 142390.33 3824.11 o 1 3 3 30930.73 29347.63 1589.78 o 3 3 3 13501.71 13172.57 495.71 o 5 3 3 182.38 377.54 178.81 o 7 3 3 3126.03 3263.66 181.52 o 9 3 3 1651.81 1270.70 204.07 o -10 4 3 1181.31 1082.96 224.64 o -8 4 3 9511.17 10139.80 235.02 o -6 4 3 4339.83 4420.91 194.39 o -4 4 3 2160.64 2137.04 228.09 o -2 4 3 69708.56 66433.55 1866.50 o 0 4 3 58467.71 59622.26 1950.86 o 2 4 3 26106.88 26902.71 1573.23 o 4 4 3 2758.76 2960.79 204.87 o 6 4 3 734.65 854.15 172.51 o 8 4 3 3015.23 3339.91 206.40 o -11 5 3 0.18 84.90 256.01 o -9 5 3 102.08 150.36 215.08 o -7 5 3 11699.79 11425.89 372.93 o -5 5 3 3764.36 4090.47 227.03 o -3 5 3 20340.66 19709.79 340.87 o -1 5 3 5111.74 5149.66 178.14 o 1 5 3 5034.39 5080.76 189.60 o 3 5 3 18280.31 17614.98 784.71 o 5 5 3 344.19 516.14 189.12 o 7 5 3 818.69 704.09 200.43 o 9 5 3 598.29 695.69 271.63 o -10 6 3 5394.35 4479.63 264.14 o -8 6 3 736.67 672.54 238.99 o -6 6 3 6659.84 7068.11 269.14 o -4 6 3 18213.29 19040.55 268.83 o -2 6 3 7143.62 7229.60 208.76 o 0 6 3 146640.19 156696.89 4716.88 o 2 6 3 10817.84 10991.43 463.77 o 4 6 3 500.99 706.61 201.50 o 6 6 3 8148.50 7980.13 214.28 o 8 6 3 187.21 190.01 191.69 o -9 7 3 568.85 619.77 244.03 o -7 7 3 89.05 58.22 215.93 o -5 7 3 9847.53 10316.12 242.30 o -3 7 3 78.04 228.49 271.92 o -1 7 3 15891.41 16024.17 513.68 o 1 7 3 3352.55 3648.62 186.14 o 3 7 3 263.50 293.66 174.57 o 5 7 3 1446.50 1421.96 207.50 o 7 7 3 151.17 397.16 237.25 o -8 8 3 17.40 -171.93 329.77 o -6 8 3 9351.28 10069.95 280.58 o -4 8 3 33564.05 34037.53 926.65 o -2 8 3 711.15 689.13 202.44 o 0 8 3 5580.59 5984.52 225.19 o 2 8 3 6855.31 7003.08 290.39 o 4 8 3 10646.12 10716.57 523.46 o 6 8 3 4578.64 4075.07 237.42 o 8 8 3 34.61 -52.02 240.57 o -9 9 3 10.95 216.48 349.52 o -7 9 3 4611.82 4290.71 283.82 o -5 9 3 17.63 -198.06 290.66 o -3 9 3 11521.33 11837.09 554.15 o -1 9 3 469.67 385.07 200.83 o 1 9 3 1140.85 1328.90 226.70 o 3 9 3 14240.06 14275.92 682.70 o 5 9 3 172.36 139.01 246.76 o 7 9 3 245.03 270.74 270.02 o -8 10 3 1347.48 1341.90 297.80 o -6 10 3 362.68 292.08 268.85 o -4 10 3 496.16 705.14 292.27 o -2 10 3 9635.96 10900.31 359.84 o 0 10 3 77.95 173.28 219.93 o 2 10 3 4780.03 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