#------------------------------------------------------------------------------ #$Date: 2011-04-13 11:12:47 +0300 (Wed, 13 Apr 2011) $ #$Revision: 17966 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2229368.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_2229368_Fobs loop_ _publ_author_name 'Hameau, Aur\'elien' 'Guyon, Fabrice' 'Knorr, Michael' 'Colquhoun, Victoria P.' 'Strohmann, Carsten' _publ_section_title ; Two-dimensional polymeric [Hg~4~(\m~2~-I)~6~I~2~(\m~2~-C~4~S~6~)]~n~ ; _journal_coeditor_code FI2103 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m389 _journal_volume 67 _journal_year 2011 _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 91.343 _cell_angle_gamma 90.000 _cell_length_a 8.5502 _cell_length_b 11.2156 _cell_length_c 13.4634 _exptl_crystal_F_000 1728.00 _reflns_d_resolution_high 0.8108 _[local]_cod_data_source_file fi2103Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1402mk in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 655.97 _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 25569.17 27789.29 2446.90 o 2 0 0 1935.02 2542.60 133.10 o 3 0 0 400315.22 323503.72 13825.19 o 4 0 0 201244.84 183546.08 4611.06 o 5 0 0 5951.96 4849.73 208.35 o 6 0 0 11190.33 10930.18 353.56 o 7 0 0 45314.34 45657.59 1977.40 o 8 0 0 1719.64 1135.36 153.40 o 9 0 0 108.90 406.60 134.11 o 10 0 0 63.07 180.83 147.41 o 1 1 0 5455.71 6810.93 121.33 o 2 1 0 2633.84 3087.42 108.79 o 3 1 0 32325.71 35635.79 990.60 o 4 1 0 163391.50 161381.98 2682.40 o 5 1 0 224.25 426.44 59.10 o 6 1 0 15027.07 15977.28 428.52 o 7 1 0 90900.48 98398.92 2602.04 o 8 1 0 8217.36 9141.77 323.12 o 9 1 0 3802.75 4395.68 227.42 o 10 1 0 6689.70 6476.25 469.65 o 0 2 0 25547.23 25715.03 394.64 o 1 2 0 137162.64 130861.58 1761.95 o 2 2 0 149056.94 130740.16 2010.93 o 3 2 0 103161.91 97001.95 1765.16 o 4 2 0 8485.78 8791.03 248.94 o 5 2 0 35113.28 35483.73 950.52 o 6 2 0 99257.20 97485.20 3450.95 o 7 2 0 884.83 1239.05 105.70 o 8 2 0 254.48 303.63 71.81 o 9 2 0 17109.50 16766.47 738.18 o 10 2 0 98.58 261.36 165.76 o 1 3 0 39794.64 42470.49 527.42 o 2 3 0 13014.70 12651.22 158.12 o 3 3 0 30792.04 31566.98 380.60 o 4 3 0 3760.35 3580.74 101.56 o 5 3 0 5112.31 5629.90 144.72 o 6 3 0 9759.83 11214.03 229.17 o 7 3 0 13885.38 13115.71 299.58 o 8 3 0 1424.10 1649.34 148.99 o 9 3 0 289.05 551.42 105.85 o 10 3 0 17480.56 16265.51 858.11 o 0 4 0 25032.20 21880.09 338.91 o 1 4 0 57975.05 57430.64 606.98 o 2 4 0 512.06 708.01 52.00 o 3 4 0 61889.71 59200.24 784.25 o 4 4 0 22280.09 21013.34 245.28 o 5 4 0 15463.97 14986.79 274.93 o 6 4 0 45991.24 46095.79 682.42 o 7 4 0 3574.21 3605.91 184.08 o 8 4 0 801.16 886.34 115.35 o 9 4 0 2331.35 2332.10 175.38 o 10 4 0 911.23 965.32 175.13 o 1 5 0 125115.93 118583.84 1431.97 o 2 5 0 16989.70 18282.87 201.24 o 3 5 0 67317.85 69579.23 567.30 o 4 5 0 10326.63 9864.61 182.49 o 5 5 0 9666.45 9126.43 204.30 o 6 5 0 5116.49 5824.79 214.15 o 7 5 0 1713.39 1685.63 143.54 o 8 5 0 1644.93 1913.59 154.71 o 9 5 0 1439.37 1500.08 160.56 o 0 6 0 276.22 316.53 56.91 o 1 6 0 23768.65 27609.36 412.54 o 2 6 0 23588.12 21848.67 306.92 o 3 6 0 8950.21 9508.41 171.06 o 4 6 0 15455.67 15499.64 228.22 o 5 6 0 12859.24 11532.26 275.16 o 6 6 0 15856.52 16450.71 425.48 o 7 6 0 12592.44 12859.90 324.71 o 8 6 0 816.89 799.19 110.77 o 9 6 0 3253.27 3347.14 200.15 o 1 7 0 28963.64 29362.60 413.74 o 2 7 0 3796.57 3305.72 106.84 o 3 7 0 175.96 238.59 44.36 o 4 7 0 1663.29 1795.85 104.64 o 5 7 0 18803.82 19546.93 455.82 o 6 7 0 1631.87 1410.60 122.86 o 7 7 0 1122.75 1125.96 119.70 o 8 7 0 9912.37 10328.64 307.49 o 9 7 0 1166.12 1240.29 160.15 o 0 8 0 15666.39 13954.76 311.64 o 1 8 0 320.45 558.93 57.89 o 2 8 0 2588.24 3122.82 108.78 o 3 8 0 154.09 132.15 38.87 o 4 8 0 1924.83 1527.65 108.72 o 5 8 0 1830.83 1867.23 120.42 o 6 8 0 1691.13 1587.49 125.70 o 7 8 0 906.65 981.75 110.66 o 8 8 0 3062.38 2958.01 174.97 o 1 9 0 795.66 827.84 76.53 o 2 9 0 3668.57 3999.88 122.93 o 3 9 0 40.05 136.73 47.71 o 4 9 0 419.69 289.86 63.11 o 5 9 0 74.53 140.60 51.91 o 6 9 0 2681.61 2990.81 150.28 o 7 9 0 51.30 69.82 54.56 o 8 9 0 3942.98 3748.57 198.72 o 0 10 0 595.39 1107.09 120.65 o 1 10 0 6675.50 6094.43 176.16 o 2 10 0 3790.30 4168.85 162.89 o 3 10 0 44.03 54.69 43.23 o 4 10 0 13351.58 12043.72 332.92 o 5 10 0 510.46 548.80 78.54 o 6 10 0 1318.74 1099.14 111.00 o 7 10 0 289.66 321.99 73.51 o 1 11 0 2753.95 3186.99 141.87 o 2 11 0 88.14 167.40 55.26 o 3 11 0 12472.06 11790.82 285.44 o 4 11 0 332.19 438.25 75.73 o 5 11 0 16.88 6.88 42.98 o 6 11 0 1257.54 1027.45 102.80 o 0 12 0 377.39 260.52 97.07 o 1 12 0 2461.61 2038.21 128.68 o 2 12 0 5484.00 4706.94 194.35 o 3 12 0 19.45 94.74 54.39 o 4 12 0 68.85 203.84 63.88 o 5 12 0 1659.96 1350.55 115.88 o 1 13 0 70.20 180.37 74.79 o 2 13 0 3000.43 2848.60 160.52 o 3 13 0 737.94 869.24 108.74 o -10 1 1 596.40 400.75 138.53 o -9 1 1 134.46 243.10 91.97 o -8 1 1 39.57 165.31 65.38 o -7 1 1 18316.27 19760.35 809.57 o -6 1 1 19226.44 18294.86 785.19 o -5 1 1 2945.36 2818.61 124.01 o -4 1 1 72047.74 69350.37 1524.11 o -3 1 1 17333.73 16908.81 527.17 o -2 1 1 9319.07 9710.98 225.99 o -1 1 1 2049.56 2262.92 61.95 o 0 1 1 112075.24 85386.65 11464.94 o 1 1 1 15935.42 18990.39 433.12 o 2 1 1 55034.32 54360.40 1854.48 o 3 1 1 100168.73 105576.79 3430.64 o 4 1 1 2371.36 1864.60 80.34 o 5 1 1 4931.01 5104.77 138.64 o 6 1 1 25197.90 22259.16 611.87 o 7 1 1 3249.32 3603.08 145.35 o 8 1 1 830.57 543.89 77.03 o 9 1 1 20919.61 21319.87 1228.08 o 10 1 1 1475.39 1122.81 234.30 o -10 2 1 8179.98 7330.62 715.92 o -9 2 1 1996.81 1574.94 167.03 o -8 2 1 14962.11 15326.90 605.29 o -7 2 1 609.55 899.86 107.12 o -6 2 1 12648.32 14121.40 584.85 o -5 2 1 819.15 1094.59 87.70 o -4 2 1 97812.16 100209.26 2027.99 o -3 2 1 67785.73 66438.11 1241.44 o -2 2 1 11684.53 10787.72 137.16 o -1 2 1 94.14 239.38 26.31 o 0 2 1 12569.53 12372.06 226.73 o 1 2 1 1316.41 1183.87 44.43 o 2 2 1 177817.44 159224.03 3806.98 o 3 2 1 1959.82 1930.44 63.02 o 4 2 1 16894.25 18170.81 286.80 o 5 2 1 10352.89 10009.94 314.12 o 6 2 1 4264.18 4200.68 181.05 o 7 2 1 25287.01 27437.58 744.12 o 8 2 1 3043.14 2943.02 148.39 o 9 2 1 1143.09 1360.54 157.58 o 10 2 1 97.64 117.46 143.90 o -10 3 1 36.50 30.30 106.73 o -9 3 1 3699.35 4035.05 254.42 o -8 3 1 4357.86 4171.02 191.32 o -7 3 1 6674.18 7453.17 240.10 o -6 3 1 1244.40 1111.12 98.64 o -5 3 1 52191.04 50249.11 1095.36 o -4 3 1 3890.09 3974.29 114.88 o -3 3 1 20200.84 20756.03 299.01 o -2 3 1 134917.84 124892.16 1334.70 o -1 3 1 123575.36 127228.06 2037.30 o 0 3 1 2072.02 1304.78 43.14 o 1 3 1 6874.55 6905.84 120.71 o 2 3 1 38757.66 42367.90 831.29 o 3 3 1 623.04 402.48 33.09 o 4 3 1 48419.44 44584.40 627.74 o 5 3 1 208.74 203.15 38.28 o 6 3 1 12770.74 11972.66 224.23 o 7 3 1 18237.63 18013.59 444.29 o 8 3 1 789.02 705.01 103.70 o 9 3 1 4488.52 4302.52 226.13 o 10 3 1 7570.05 7977.52 394.43 o -10 4 1 428.11 270.93 130.72 o -9 4 1 970.99 942.67 137.33 o -8 4 1 2147.75 1655.87 151.04 o -7 4 1 151.07 176.72 71.56 o -6 4 1 23.75 192.21 67.74 o -5 4 1 556.33 794.37 70.30 o -4 4 1 15877.38 15399.53 213.09 o -3 4 1 10155.04 12703.22 172.61 o -2 4 1 5161.44 4259.78 104.24 o -1 4 1 102971.10 100021.63 1268.78 o 0 4 1 13580.98 11018.49 182.31 o 1 4 1 432.27 1077.67 59.29 o 2 4 1 53996.72 52602.16 518.22 o 3 4 1 211284.41 191144.98 2238.72 o 4 4 1 4317.19 5483.24 119.16 o 5 4 1 770.25 859.21 69.34 o 6 4 1 90522.97 88821.77 1763.78 o 7 4 1 426.20 427.01 86.54 o 8 4 1 245.02 349.52 79.79 o 9 4 1 258.42 446.13 110.67 o 10 4 1 1558.57 1569.05 186.05 o -9 5 1 9895.66 10003.29 404.21 o -8 5 1 9252.88 8410.54 273.82 o -7 5 1 3498.12 3156.48 182.18 o -6 5 1 182.07 328.29 76.32 o -5 5 1 3440.15 3520.79 148.00 o -4 5 1 24352.21 22160.96 275.71 o -3 5 1 15426.51 14119.31 206.22 o -2 5 1 77265.18 75670.80 591.03 o -1 5 1 42936.73 46434.39 622.68 o 0 5 1 18.61 66.55 20.83 o 1 5 1 3659.01 3062.05 72.33 o 2 5 1 1484.78 2424.51 78.95 o 3 5 1 12979.85 12815.28 185.22 o 4 5 1 3746.69 4316.07 121.40 o 5 5 1 13664.90 12215.68 247.54 o 6 5 1 7671.94 7008.41 225.11 o 7 5 1 7437.25 7009.22 234.47 o 8 5 1 4315.18 4071.81 189.29 o 9 5 1 5056.48 5283.41 256.02 o -9 6 1 2346.87 2560.39 189.15 o -8 6 1 690.36 668.06 103.20 o -7 6 1 10899.70 11485.66 314.97 o -6 6 1 11912.62 12155.85 388.90 o -5 6 1 18434.16 18320.48 422.91 o -4 6 1 30184.20 28958.04 334.43 o -3 6 1 45657.48 43511.11 545.61 o -2 6 1 599.91 972.58 65.03 o -1 6 1 1123.18 1421.41 68.14 o 0 6 1 69084.44 66752.50 747.62 o 1 6 1 63864.66 62117.84 960.19 o 2 6 1 11653.79 12433.64 227.63 o 3 6 1 14325.33 13540.35 195.92 o 4 6 1 12165.75 11633.59 223.96 o 5 6 1 13379.77 12883.27 259.03 o 6 6 1 752.25 775.86 96.19 o 7 6 1 6974.83 6840.75 264.39 o 8 6 1 8633.07 9341.59 370.08 o 9 6 1 1905.64 2036.48 165.78 o -9 7 1 1882.84 1987.87 182.88 o -8 7 1 1298.33 1538.47 152.88 o -7 7 1 8771.07 8310.97 284.43 o -6 7 1 2265.43 2730.02 156.19 o -5 7 1 10444.20 11329.87 280.96 o -4 7 1 370.86 433.43 63.98 o -3 7 1 201.15 294.01 48.75 o -2 7 1 233.61 314.80 70.48 o -1 7 1 4952.20 5511.67 126.69 o 0 7 1 26760.78 26658.43 398.46 o 1 7 1 493.19 559.39 52.18 o 2 7 1 1759.64 1651.97 73.63 o 3 7 1 33368.86 31411.65 428.12 o 4 7 1 50247.89 47241.81 826.93 o 5 7 1 4354.17 4320.87 167.07 o 6 7 1 452.81 466.84 78.94 o 7 7 1 18252.95 17180.44 351.55 o 8 7 1 647.46 721.11 105.42 o 9 7 1 47.71 127.89 83.28 o -8 8 1 11657.90 12153.19 397.07 o -7 8 1 3832.73 3475.26 172.48 o -6 8 1 844.67 1069.00 112.80 o -5 8 1 19505.62 19778.66 525.72 o -4 8 1 18671.40 17292.04 392.15 o -3 8 1 23763.91 22891.78 288.51 o -2 8 1 12016.88 11304.91 216.27 o -1 8 1 24675.62 24286.26 447.86 o 0 8 1 47664.88 48536.13 674.74 o 1 8 1 31631.35 31278.36 545.91 o 2 8 1 5347.71 5055.47 176.07 o 3 8 1 1934.51 1961.24 98.94 o 4 8 1 18.31 51.19 38.51 o 5 8 1 1087.53 1073.73 101.54 o 6 8 1 274.70 359.19 71.36 o 7 8 1 197.83 379.13 77.24 o 8 8 1 3753.99 3658.40 181.39 o -7 9 1 4671.63 4207.91 191.07 o -6 9 1 5616.59 5414.68 220.75 o -5 9 1 346.35 506.97 79.07 o -4 9 1 1.61 42.11 45.49 o -3 9 1 36112.20 35274.76 454.84 o -2 9 1 949.20 1268.55 80.07 o -1 9 1 16434.32 17069.66 263.32 o 0 9 1 21881.14 22366.98 288.78 o 1 9 1 12127.45 12663.43 223.40 o 2 9 1 42.14 98.87 40.72 o 3 9 1 7222.39 7277.19 189.37 o 4 9 1 18213.58 17598.99 311.93 o 5 9 1 10974.10 9895.54 302.74 o 6 9 1 2351.22 2243.26 125.87 o 7 9 1 5461.60 5550.46 194.04 o -7 10 1 12765.96 13206.72 427.75 o -6 10 1 17569.68 17468.45 498.27 o -5 10 1 14.26 103.44 48.44 o -4 10 1 2879.78 3138.72 145.32 o -3 10 1 28384.37 27847.58 430.71 o -2 10 1 1729.58 1877.52 97.60 o -1 10 1 216.48 261.30 51.96 o 0 10 1 5769.59 6534.23 175.24 o 1 10 1 493.62 726.49 81.14 o 2 10 1 149.93 108.00 52.14 o 3 10 1 79.21 105.08 38.53 o 4 10 1 1416.22 1204.47 98.96 o 5 10 1 104.19 184.91 54.88 o 6 10 1 60.19 54.77 45.13 o 7 10 1 1260.84 1221.03 108.16 o -6 11 1 662.16 909.57 105.06 o -5 11 1 655.98 695.50 88.68 o -4 11 1 146.67 119.81 56.27 o -3 11 1 1739.10 1762.07 123.11 o -2 11 1 21342.46 20913.19 397.72 o -1 11 1 4721.01 4716.42 151.21 o 0 11 1 2935.51 3723.15 151.65 o 1 11 1 17162.55 17716.34 372.64 o 2 11 1 1994.01 2196.19 131.05 o 3 11 1 1500.39 1741.64 119.65 o 4 11 1 31.55 37.48 45.41 o 5 11 1 5351.92 5220.67 178.22 o 6 11 1 963.09 1098.43 101.03 o -5 12 1 664.71 836.49 100.40 o -4 12 1 4742.32 4837.67 190.01 o -3 12 1 143.10 168.71 58.89 o -2 12 1 4344.16 4697.90 191.37 o -1 12 1 7160.81 8148.48 248.76 o 0 12 1 399.74 409.09 73.71 o 1 12 1 563.05 657.01 89.61 o 2 12 1 114.02 286.02 74.55 o 3 12 1 12625.79 13235.61 318.23 o 4 12 1 7095.99 6443.62 226.30 o 5 12 1 1661.87 1676.37 128.81 o -3 13 1 2021.54 2103.57 145.48 o -2 13 1 551.08 705.81 113.76 o -1 13 1 1271.93 1337.28 130.95 o 0 13 1 2940.81 2890.47 174.41 o 1 13 1 1545.54 1652.44 141.67 o 2 13 1 375.60 342.01 78.38 o 3 13 1 346.91 495.17 86.04 o -10 0 2 16384.49 15081.25 1670.94 o -9 0 2 12698.73 14030.08 1037.17 o -8 0 2 8947.35 10274.47 1007.60 o -7 0 2 3347.15 2701.55 284.48 o -6 0 2 11084.27 9623.08 410.42 o -5 0 2 1172.96 1567.33 152.23 o -4 0 2 6933.24 7250.38 282.23 o -3 0 2 25213.16 25449.15 647.10 o -2 0 2 26725.61 30041.14 1091.52 o -1 0 2 8305.58 8501.77 535.66 o 0 0 2 9603.01 8887.43 537.82 o 1 0 2 18035.85 22546.17 1076.34 o 2 0 2 161312.41 159123.95 12153.97 o 3 0 2 35337.42 39682.42 2376.00 o 4 0 2 460.41 734.74 78.82 o 5 0 2 88238.14 89308.06 1427.00 o 6 0 2 15378.84 12455.42 302.13 o 7 0 2 36126.27 37843.10 1024.70 o 8 0 2 968.31 995.15 158.99 o 9 0 2 39240.01 37641.18 3188.65 o 10 0 2 10337.03 12463.04 2343.85 o -10 1 2 130.19 283.08 120.42 o -9 1 2 29907.23 28131.39 1549.27 o -8 1 2 6290.27 5557.34 442.86 o -7 1 2 2876.03 3497.15 240.21 o -6 1 2 64351.67 59577.48 2797.53 o -5 1 2 13912.98 12161.92 552.94 o -4 1 2 28442.07 27389.50 785.24 o -3 1 2 20199.70 16723.38 412.26 o -2 1 2 324.50 826.10 66.90 o -1 1 2 60097.41 57887.95 917.44 o 0 1 2 43291.30 43888.01 1246.74 o 1 1 2 8045.20 8226.17 267.86 o 2 1 2 39250.88 44906.93 1539.56 o 3 1 2 99214.45 99762.89 3442.46 o 4 1 2 50058.94 52000.38 962.72 o 5 1 2 21555.57 21314.24 308.74 o 6 1 2 32271.19 32832.04 579.75 o 7 1 2 16406.26 16220.61 436.56 o 8 1 2 6052.51 6166.29 215.46 o 9 1 2 8795.77 8824.82 360.16 o 10 1 2 3024.58 3115.92 295.23 o -10 2 2 4533.32 4518.36 327.73 o -9 2 2 194.50 197.61 95.12 o -8 2 2 6709.27 6355.89 388.77 o -7 2 2 54146.89 56002.31 2732.45 o -6 2 2 652.77 732.84 93.03 o -5 2 2 7241.56 7834.41 277.88 o -4 2 2 203087.00 187308.56 6087.76 o -3 2 2 26146.63 25484.43 362.47 o -2 2 2 83661.41 78301.39 867.27 o -1 2 2 28034.14 30327.50 475.33 o 0 2 2 196130.55 195418.28 5495.83 o 1 2 2 51923.17 56806.31 914.00 o 2 2 2 23143.55 24868.02 527.56 o 3 2 2 61650.83 64157.02 1511.55 o 4 2 2 1319.48 987.47 55.99 o 5 2 2 480.30 768.09 60.45 o 6 2 2 1741.77 1923.10 89.94 o 7 2 2 1306.39 952.38 75.36 o 8 2 2 3149.26 2398.55 133.60 o 9 2 2 150.47 270.58 83.49 o 10 2 2 897.00 981.71 158.17 o -10 3 2 2392.76 2401.90 244.00 o -9 3 2 42.05 9.64 71.00 o -8 3 2 2816.52 3083.69 191.39 o -7 3 2 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