#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/32/2013235.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_2013235_Fobs loop_ _publ_author_name 'Popovi\'c, Zora' 'Pavlovi\'c, Gordana' 'Matkovi\'c-\O,O':N-mercury(II) ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m165 _journal_page_last m167 _journal_volume 59 _journal_year 2003 _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 103.945 _cell_angle_gamma 90.000 _cell_length_a 14.2021 _cell_length_b 7.2102 _cell_length_c 15.3680 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.7115 _[local]_cod_data_source_file av1131Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' zz22(HgBr2 + nicH 1:2)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 638.89 _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 4 0 0 117979.30 117354.61 952.81 o 6 0 0 49319.62 51215.77 406.16 o 8 0 0 29207.51 29468.31 352.52 o 10 0 0 24359.35 25217.46 371.51 o 12 0 0 21404.13 21332.87 381.67 o 14 0 0 47.99 188.53 170.57 o 16 0 0 3519.48 3440.20 118.54 o 18 0 0 4005.33 3947.88 133.48 o 1 1 0 6805.07 7635.76 101.69 o 3 1 0 62800.75 65962.95 297.14 o 5 1 0 68777.47 69486.16 417.34 o 7 1 0 18255.83 18728.47 201.96 o 9 1 0 2191.28 2250.82 52.53 o 11 1 0 6282.03 6524.95 149.21 o 13 1 0 18344.06 18215.82 265.82 o 15 1 0 19374.80 19649.21 264.48 o 17 1 0 8291.02 8156.23 234.96 o 19 1 0 1385.51 990.69 188.95 o 0 2 0 122.97 397.80 104.19 o 2 2 0 17928.64 22457.85 236.22 o 4 2 0 45362.63 47995.96 474.27 o 6 2 0 66264.36 66197.70 409.59 o 8 2 0 12027.69 12158.61 164.23 o 10 2 0 234.39 106.37 113.19 o 12 2 0 53.42 165.15 124.13 o 14 2 0 190.09 152.78 138.36 o 16 2 0 115.64 124.12 151.12 o 18 2 0 629.30 392.52 181.84 o 3 3 0 2123.04 2345.74 95.73 o 5 3 0 17477.28 17493.53 331.36 o 7 3 0 65011.41 65243.17 692.85 o 9 3 0 91530.54 90456.80 821.52 o 11 3 0 68324.77 67562.88 758.13 o 13 3 0 27154.92 27058.79 515.48 o 15 3 0 10777.95 10899.99 222.40 o 17 3 0 7144.92 7595.02 262.90 o 0 4 0 32562.41 32407.87 725.88 o 2 4 0 72822.69 70748.16 763.37 o 4 4 0 71287.41 70760.50 828.00 o 6 4 0 63970.38 67610.62 775.66 o 8 4 0 20500.75 21339.36 489.33 o 10 4 0 5727.48 6293.77 156.53 o 12 4 0 138.15 -257.35 257.35 o 14 4 0 1143.70 732.51 285.34 o 16 4 0 846.36 22.97 322.52 o 1 5 0 60.98 287.17 202.11 o 3 5 0 17.31 259.40 207.26 o 5 5 0 653.51 556.43 242.33 o 7 5 0 1901.80 1885.56 166.27 o 9 5 0 5526.81 5713.38 167.60 o 11 5 0 2442.49 2487.55 134.77 o 13 5 0 404.81 109.60 304.81 o 15 5 0 73.95 439.70 300.48 o 0 6 0 34131.27 38321.52 975.90 o 2 6 0 28593.81 28167.58 490.95 o 4 6 0 23447.77 25147.52 463.88 o 6 6 0 20718.53 22680.58 428.71 o 8 6 0 4080.31 4726.91 228.83 o 10 6 0 2702.90 2772.29 148.53 o 12 6 0 1443.44 1691.03 334.02 o 14 6 0 244.73 -352.11 352.11 o 1 7 0 45.61 526.84 336.30 o 3 7 0 2726.08 2378.91 363.45 o 5 7 0 8566.78 8202.50 234.65 o 7 7 0 8502.17 7924.30 197.90 o 9 7 0 13407.49 12668.31 340.63 o 11 7 0 10531.56 10328.56 229.24 o 13 7 0 5266.69 5648.58 197.49 o 0 8 0 643.62 940.58 503.69 o 2 8 0 3614.02 3520.78 234.05 o 4 8 0 5512.16 5465.67 208.44 o 6 8 0 2020.17 1577.36 334.45 o 8 8 0 496.53 740.79 331.16 o 10 8 0 251.82 -30.08 344.17 o 1 9 0 4.94 -84.54 392.24 o 3 9 0 484.50 838.67 402.30 o 5 9 0 729.45 1025.65 358.25 o 7 9 0 1.39 -412.59 412.59 o 0 10 0 6092.56 7431.64 365.82 o 2 10 0 5347.05 4617.79 239.57 o -19 1 1 7054.31 7360.62 120.31 o -17 1 1 8936.92 9003.21 124.99 o -15 1 1 11880.55 12055.97 172.55 o -13 1 1 20217.62 19447.43 275.37 o -11 1 1 23925.13 24654.00 278.02 o -9 1 1 32554.02 33507.16 343.14 o -7 1 1 15823.67 15993.89 185.28 o -5 1 1 217.18 242.84 59.71 o -3 1 1 12632.68 14349.61 212.24 o -1 1 1 23432.29 25732.87 169.43 o 1 1 1 76221.29 78829.90 503.05 o 3 1 1 68533.05 71885.22 323.75 o 5 1 1 87144.28 85445.36 377.31 o 7 1 1 96973.58 96258.29 553.03 o 9 1 1 76818.34 77409.46 444.85 o 11 1 1 48971.23 49189.48 389.88 o 13 1 1 23226.02 23394.82 306.05 o 15 1 1 9012.20 8792.48 116.31 o 17 1 1 3419.90 3362.52 90.61 o 19 1 1 1231.08 763.95 192.28 o -18 2 1 44.49 148.02 171.36 o -16 2 1 780.43 465.52 171.88 o -14 2 1 6200.97 6228.07 97.50 o -12 2 1 15562.64 16095.86 213.08 o -10 2 1 22101.61 23093.27 285.81 o -8 2 1 108788.86 103198.09 1221.76 o -6 2 1 222295.00 205454.80 2099.49 o -4 2 1 245758.78 229255.55 1013.97 o -2 2 1 326218.41 288029.97 3013.47 o 0 2 1 85638.16 85628.85 674.09 o 2 2 1 46389.82 45672.59 618.99 o 4 2 1 108536.84 107774.90 872.61 o 6 2 1 61439.14 63882.63 406.74 o 8 2 1 3402.77 3306.41 62.98 o 10 2 1 275.00 536.73 84.59 o 12 2 1 12910.95 12090.96 173.24 o 14 2 1 10567.69 10440.14 141.33 o 16 2 1 6230.41 6081.34 105.58 o 18 2 1 5326.99 5054.60 112.92 o -17 3 1 1696.63 2036.03 162.53 o -15 3 1 579.13 516.10 234.18 o -13 3 1 1762.76 1528.78 143.30 o -11 3 1 14982.19 15299.90 298.09 o -9 3 1 21203.29 20597.34 429.24 o -7 3 1 12068.79 11542.07 232.41 o -5 3 1 71.45 -83.64 176.97 o -3 3 1 14361.39 15250.47 275.47 o -1 3 1 10597.41 10733.48 213.64 o 1 3 1 2454.81 2470.28 130.53 o 3 3 1 4239.60 4347.36 106.76 o 5 3 1 4147.60 3867.83 108.55 o 7 3 1 13260.26 13051.37 263.05 o 9 3 1 25559.23 24065.12 448.93 o 11 3 1 12550.44 12576.88 244.36 o 13 3 1 2585.14 2520.57 264.15 o 15 3 1 97.42 81.05 229.21 o 17 3 1 6.05 -100.00 248.66 o -16 4 1 78.43 483.95 268.99 o -14 4 1 3777.28 4058.87 240.64 o -12 4 1 15556.84 15433.22 282.55 o -10 4 1 14544.63 15132.71 294.37 o -8 4 1 26548.88 27486.58 536.14 o -6 4 1 5665.93 6087.67 147.61 o -4 4 1 376.36 473.12 200.79 o -2 4 1 65569.05 66021.18 741.14 o 0 4 1 95917.18 96383.09 870.01 o 2 4 1 51191.22 50521.52 657.78 o 4 4 1 9401.88 10880.95 209.58 o 6 4 1 248.91 196.73 194.87 o 8 4 1 2127.79 2280.86 160.75 o 10 4 1 5606.58 5905.50 454.06 o 12 4 1 1141.70 873.03 252.36 o 14 4 1 12.75 41.87 263.30 o 16 4 1 490.39 154.35 295.39 o -17 5 1 8595.25 9097.77 700.58 o -15 5 1 16009.03 17248.70 343.78 o -13 5 1 19608.98 19644.95 416.83 o -11 5 1 9147.25 9594.97 201.54 o -9 5 1 195.54 359.59 255.08 o -7 5 1 1082.19 686.40 249.77 o -5 5 1 4780.03 5133.62 151.01 o -3 5 1 1039.12 929.36 235.17 o -1 5 1 2195.23 2039.21 119.42 o 1 5 1 34711.16 34809.18 602.42 o 3 5 1 87362.39 88264.43 1110.06 o 5 5 1 82675.70 84026.88 1125.25 o 7 5 1 44891.19 45965.52 696.64 o 9 5 1 24382.25 23473.79 441.87 o 11 5 1 13154.47 13133.31 440.24 o 13 5 1 14672.32 14956.45 307.40 o 15 5 1 11630.03 11739.38 273.79 o -14 6 1 253.26 391.98 331.37 o -12 6 1 3727.33 3901.92 319.35 o -10 6 1 14025.93 14616.95 747.77 o -8 6 1 6336.57 6433.55 178.45 o -6 6 1 3607.30 4139.37 173.91 o -4 6 1 11949.70 12196.37 366.32 o -2 6 1 22289.58 20778.63 418.17 o 0 6 1 60134.39 58073.25 833.72 o 2 6 1 40673.29 38997.99 698.42 o 4 6 1 3004.51 3694.11 147.17 o 6 6 1 3148.05 2887.41 197.96 o 8 6 1 169.88 444.90 260.94 o 10 6 1 1021.94 812.26 285.15 o 12 6 1 82.52 131.53 294.96 o 14 6 1 686.46 -61.33 354.43 o -13 7 1 152.91 544.73 326.23 o -11 7 1 155.32 108.03 312.09 o -9 7 1 622.06 783.95 300.98 o -7 7 1 531.92 991.11 310.85 o -5 7 1 1470.72 1582.78 333.57 o -3 7 1 6133.62 6482.50 1082.30 o -1 7 1 1892.76 1250.87 365.71 o 1 7 1 8.29 201.86 312.75 o 3 7 1 1616.96 1618.90 319.81 o 5 7 1 926.52 328.02 309.65 o 7 7 1 12.89 7.04 318.23 o 9 7 1 2895.29 3192.87 275.04 o 11 7 1 1876.09 1501.97 336.48 o 13 7 1 403.06 830.15 329.25 o -12 8 1 1083.64 1544.79 347.94 o -10 8 1 3704.31 3886.77 182.46 o -8 8 1 8767.28 8897.13 225.10 o -6 8 1 16821.02 18268.81 427.50 o -4 8 1 19673.66 20986.05 748.97 o -2 8 1 8911.63 8749.62 232.62 o 0 8 1 3212.01 2415.01 398.03 o 2 8 1 2881.66 2580.37 241.25 o 4 8 1 7097.86 7386.71 241.67 o 6 8 1 3315.04 3686.66 272.59 o 8 8 1 3629.55 3266.57 174.59 o 10 8 1 4.47 43.02 321.17 o -9 9 1 3327.99 3262.94 238.48 o -7 9 1 1449.12 905.26 401.45 o -5 9 1 64.45 -14.50 370.96 o -3 9 1 1091.76 659.48 406.93 o -1 9 1 2337.38 1993.43 437.73 o 1 9 1 1855.16 2056.65 413.58 o 3 9 1 2224.34 1665.08 380.17 o 5 9 1 1624.20 1031.03 385.65 o 7 9 1 5252.88 4655.91 199.82 o -2 10 1 87.10 268.73 440.07 o 0 10 1 18.22 88.83 423.74 o 2 10 1 16.19 -462.63 462.63 o -18 0 2 673.96 938.63 304.27 o -16 0 2 5657.61 4891.56 184.53 o -14 0 2 42295.44 39957.63 770.16 o -12 0 2 58370.53 58003.95 831.71 o -10 0 2 175671.20 161321.98 1276.66 o -8 0 2 172287.56 163639.13 1162.96 o -6 0 2 62397.49 61318.59 618.09 o -4 0 2 29888.93 30471.53 369.06 o -2 0 2 187942.97 166489.36 936.13 o 2 0 2 264307.41 237416.84 957.92 o 4 0 2 21071.39 23120.17 344.32 o 6 0 2 68889.25 71186.69 701.15 o 8 0 2 41094.89 42246.04 613.45 o 10 0 2 21666.80 20836.15 503.13 o 12 0 2 10015.74 10876.56 293.59 o 14 0 2 10601.02 9975.91 287.97 o 16 0 2 11092.89 10978.81 305.67 o 18 0 2 13245.97 13347.05 392.81 o -19 1 2 1602.16 3750.10 665.31 o -17 1 2 5126.63 5111.56 138.10 o -15 1 2 18855.46 19095.45 333.17 o -13 1 2 23935.03 23767.94 415.70 o -11 1 2 2092.09 2119.35 79.50 o -9 1 2 8670.69 8365.09 164.71 o -7 1 2 20703.79 20374.64 297.90 o -5 1 2 2160.53 2239.76 101.73 o -3 1 2 1335.59 1691.84 64.50 o -1 1 2 20881.27 22016.80 335.78 o 1 1 2 133800.59 127247.57 2124.16 o 3 1 2 217028.78 203320.45 759.91 o 5 1 2 193773.84 185885.52 1037.12 o 7 1 2 84920.11 82879.52 599.07 o 9 1 2 13590.76 13678.12 290.53 o 11 1 2 2954.58 2644.50 90.66 o 13 1 2 3041.72 3038.23 104.67 o 15 1 2 3281.30 3353.63 117.51 o 17 1 2 947.34 651.14 243.93 o -18 2 2 1193.13 1243.36 255.44 o -16 2 2 1922.76 1666.20 152.35 o -14 2 2 3754.18 4031.93 151.43 o -12 2 2 433.26 -192.72 192.72 o -10 2 2 2088.94 2172.71 88.93 o -8 2 2 10291.04 11091.31 267.91 o -6 2 2 42349.45 41653.56 495.10 o -4 2 2 85409.27 85228.26 2588.73 o -2 2 2 84055.03 85903.00 727.52 o 0 2 2 26160.45 27564.17 765.90 o 2 2 2 12099.06 12984.03 257.39 o 4 2 2 4177.21 4438.64 734.38 o 6 2 2 7118.78 7042.63 139.99 o 8 2 2 8407.67 8870.25 188.74 o 10 2 2 209.65 -4.57 165.51 o 12 2 2 5919.76 6197.16 235.14 o 14 2 2 5945.86 6561.81 278.52 o 16 2 2 802.63 2251.51 423.20 o 18 2 2 474.55 385.68 271.21 o -17 3 2 4913.52 4554.91 227.53 o -15 3 2 3248.03 3334.38 188.88 o -13 3 2 1523.01 1948.35 151.92 o -11 3 2 1700.48 1758.97 337.01 o -9 3 2 9011.41 9889.73 289.79 o -7 3 2 4.63 35.78 244.68 o -5 3 2 39614.99 40424.04 772.97 o -3 3 2 103584.48 102130.66 1172.24 o -1 3 2 158760.70 151590.95 1357.33 o 1 3 2 117699.30 119337.63 1282.42 o 3 3 2 68742.67 65342.87 963.40 o 5 3 2 53470.70 54007.93 909.01 o 7 3 2 62889.54 64262.81 955.81 o 9 3 2 58699.11 57219.16 934.73 o 11 3 2 43362.99 46537.32 879.92 o 13 3 2 13379.18 13967.04 410.52 o 15 3 2 2232.01 2163.53 194.23 o 17 3 2 117.19 -229.06 362.31 o -18 4 2 1086.20 1464.42 442.28 o -16 4 2 3898.11 3993.81 229.92 o -14 4 2 5428.52 5796.59 234.56 o -12 4 2 14840.18 14089.48 370.88 o -10 4 2 25530.97 27164.63 770.86 o -8 4 2 63407.14 64735.02 1117.71 o -6 4 2 99849.92 100712.26 1321.21 o -4 4 2 140973.56 128434.29 1491.97 o -2 4 2 52915.59 51488.75 934.02 o 0 4 2 20000.54 18835.71 464.20 o 2 4 2 3033.69 3230.94 167.94 o 4 4 2 57.11 321.32 276.16 o 6 4 2 170.73 386.55 289.65 o 8 4 2 1098.76 994.38 336.45 o 10 4 2 11306.36 10545.26 276.30 o 12 4 2 16770.10 15686.32 469.82 o 14 4 2 12706.80 12284.51 366.67 o 16 4 2 11526.71 11662.82 311.29 o -17 5 2 294.19 199.85 462.09 o -15 5 2 125.89 444.24 397.73 o -13 5 2 643.66 151.65 437.78 o -11 5 2 1935.07 1752.88 391.96 o -9 5 2 949.20 237.82 362.45 o -7 5 2 1843.81 1576.40 386.90 o -5 5 2 21.47 80.33 315.23 o -3 5 2 2689.01 2543.75 172.44 o -1 5 2 1554.53 947.40 359.50 o 1 5 2 1681.00 1418.90 361.61 o 3 5 2 56.13 346.63 342.21 o 5 5 2 205.34 343.95 339.68 o 7 5 2 149.29 -389.86 389.86 o 9 5 2 223.21 71.57 370.88 o 11 5 2 99.07 -21.91 426.96 o 13 5 2 2.15 -346.15 466.59 o 15 5 2 483.08 820.82 480.93 o -14 6 2 7208.63 7361.56 294.01 o -12 6 2 9308.26 10189.61 303.00 o -10 6 2 11396.65 11470.76 309.89 o -8 6 2 13215.87 11788.19 337.29 o -6 6 2 9240.96 9278.00 285.29 o -4 6 2 20111.38 20092.98 591.95 o -2 6 2 12275.39 13450.50 360.34 o 0 6 2 6020.93 6634.94 255.92 o 2 6 2 5423.94 5568.75 258.17 o 4 6 2 1082.49 1272.36 384.94 o 6 6 2 2.76 758.74 373.83 o 8 6 2 23.04 243.66 366.81 o 10 6 2 2302.48 1741.68 464.06 o 12 6 2 2860.27 2627.49 519.71 o 14 6 2 1003.07 861.96 505.10 o -13 7 2 2134.85 2374.82 463.78 o -11 7 2 1107.48 915.75 436.23 o -9 7 2 379.15 405.30 429.07 o -7 7 2 26.73 -327.16 397.45 o -5 7 2 4059.84 3902.78 239.90 o -3 7 2 13395.71 13350.70 367.93 o -1 7 2 15741.70 15789.77 470.24 o 1 7 2 23473.12 25722.35 735.44 o 3 7 2 21753.66 23529.84 699.60 o 5 7 2 24123.93 26433.88 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