#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:23:16 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181014 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/94/2209449.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_2209449_Fobs loop_ _publ_author_name 'Cui, Yun-Cheng' 'Che, Guang-Bo' 'Lin, Xian-Feng' 'Liu, Chun-Bo' _publ_section_title ; catena-Poly[[bromomercury(II)]-di-\m-bromo-\k^4^Br:Br-[bromomercury(II)]-\m-1,3-bis(ethylsulfanyl)propane-\k^2^S:S'] ; _journal_coeditor_code CI2073 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1595 _journal_page_last m1596 _journal_volume 62 _journal_year 2006 _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 108.409 _cell_angle_gamma 90.000 _cell_length_a 9.8176 _cell_length_b 11.9478 _cell_length_c 15.3176 _exptl_crystal_F_000 1556.00 _reflns_d_resolution_high 0.7703 _cod_data_source_file ci2073Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 665.93 _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 118849.72 115528.24 5655.61 o 4 0 0 293494.69 291370.50 26857.60 o 6 0 0 81208.29 79485.65 5102.49 o 8 0 0 42514.48 46136.41 3620.75 o 10 0 0 16613.83 15427.93 1873.30 o 12 0 0 1190.58 1938.80 929.27 o 3 1 0 114675.19 111190.51 4182.28 o 5 1 0 56718.49 57856.32 1956.24 o 7 1 0 89167.70 85404.19 3793.93 o 9 1 0 6.23 -89.51 223.93 o 11 1 0 8283.21 8934.31 1120.45 o 0 2 0 7244.05 9437.03 108.40 o 2 2 0 72.62 1664.20 292.13 o 4 2 0 1581.23 1946.49 159.31 o 6 2 0 1351.24 1412.77 206.77 o 8 2 0 6671.30 7222.94 545.63 o 10 2 0 4235.76 4818.63 595.14 o 1 3 0 48529.32 46970.93 891.35 o 3 3 0 44679.40 49982.19 2392.74 o 5 3 0 65527.16 71236.10 3383.38 o 7 3 0 35474.85 35491.84 2104.28 o 9 3 0 7628.25 8998.73 669.23 o 11 3 0 16757.58 17710.63 1631.79 o 0 4 0 441762.84 367054.47 24197.97 o 2 4 0 1128.06 1323.18 60.82 o 4 4 0 274555.69 313282.22 21137.81 o 6 4 0 41732.40 43016.10 3026.31 o 8 4 0 29541.40 31732.06 2620.06 o 10 4 0 8549.59 9583.71 1283.79 o 1 5 0 124421.12 121096.10 3241.86 o 3 5 0 290535.22 263839.69 13968.19 o 5 5 0 1.87 145.33 100.29 o 7 5 0 37851.49 39873.76 3525.18 o 9 5 0 1262.93 1323.81 294.88 o 11 5 0 6193.83 7040.11 695.81 o 0 6 0 1736.58 1896.07 238.92 o 2 6 0 4124.62 4287.21 194.53 o 4 6 0 7187.02 7150.35 436.93 o 6 6 0 3174.43 3435.58 363.10 o 8 6 0 1491.00 1522.91 270.30 o 10 6 0 5245.96 5108.00 557.85 o 1 7 0 20284.79 20239.31 360.33 o 3 7 0 15944.76 16526.50 439.88 o 5 7 0 8919.15 9713.72 641.01 o 7 7 0 6119.96 6735.03 812.24 o 9 7 0 2821.65 2297.93 552.38 o 0 8 0 38400.04 36978.38 1046.45 o 2 8 0 2162.29 2656.76 285.38 o 4 8 0 50342.29 50307.04 1931.57 o 6 8 0 89.14 190.79 115.02 o 8 8 0 29071.01 31738.56 2140.55 o 10 8 0 4771.13 5001.63 451.02 o 1 9 0 34391.99 32811.93 654.83 o 3 9 0 79030.59 78925.27 2358.47 o 5 9 0 2.15 212.14 121.50 o 7 9 0 18855.72 20717.21 1083.54 o 9 9 0 2115.61 1849.63 268.93 o 0 10 0 18295.79 17223.59 1324.46 o 2 10 0 3357.84 3490.32 249.10 o 4 10 0 3962.27 3694.20 175.29 o 6 10 0 9768.57 9504.82 850.15 o 8 10 0 151.64 75.56 131.35 o 1 11 0 3957.86 4325.63 199.38 o 3 11 0 3988.99 4371.24 236.54 o 5 11 0 2.33 104.69 91.73 o 7 11 0 9.51 58.48 119.07 o 0 12 0 6640.94 7298.26 640.30 o 2 12 0 1.36 40.77 68.82 o 4 12 0 3569.51 3750.28 318.65 o 6 12 0 148.23 168.13 202.30 o 1 13 0 1662.80 1232.13 147.02 o 3 13 0 1598.77 1556.75 162.21 o 5 13 0 2120.39 1861.25 216.57 o 0 14 0 16137.52 16343.85 674.05 o 2 14 0 3917.50 3747.14 287.13 o 4 14 0 766.50 608.19 132.13 o 1 15 0 1.50 -132.22 154.49 o 3 15 0 115.56 10.11 96.96 o -11 1 1 6491.85 6770.32 788.51 o -9 1 1 2476.16 2572.47 397.76 o -7 1 1 37284.01 35958.00 1456.79 o -5 1 1 35955.82 35383.18 1182.08 o -3 1 1 62879.79 63376.87 1861.23 o 1 1 1 36797.17 35035.52 738.94 o 3 1 1 41776.41 39044.77 1264.20 o 5 1 1 61871.68 58414.92 2131.47 o 7 1 1 14457.93 13917.10 742.59 o 9 1 1 3182.41 3778.21 440.98 o 11 1 1 3961.65 3715.99 618.32 o -12 2 1 24448.04 23492.67 1948.95 o -10 2 1 666.89 429.64 269.79 o -8 2 1 81585.33 76378.45 3824.92 o -6 2 1 19094.40 19578.77 988.96 o -4 2 1 71195.11 71695.91 2455.38 o -2 2 1 72144.27 67785.23 3595.32 o 0 2 1 3750.10 5176.54 83.25 o 2 2 1 7890.32 8939.59 346.33 o 4 2 1 161.43 245.89 89.49 o 6 2 1 20714.81 21223.42 871.89 o 8 2 1 8390.79 7525.85 628.37 o 10 2 1 2165.27 2803.60 482.25 o -11 3 1 14968.04 14401.94 1198.84 o -9 3 1 22346.73 22259.90 1391.83 o -7 3 1 16270.88 14767.63 732.41 o -5 3 1 114341.45 111642.24 4789.02 o -3 3 1 4242.71 4348.58 170.26 o -1 3 1 44643.59 44639.21 729.20 o 1 3 1 40804.03 40741.05 904.44 o 3 3 1 31421.91 32324.99 852.37 o 5 3 1 42658.99 44195.09 4225.72 o 7 3 1 1584.05 1349.02 374.59 o 9 3 1 13172.72 13742.26 933.50 o 11 3 1 1888.84 1339.88 479.70 o -10 4 1 188.20 322.43 235.55 o -8 4 1 335.43 165.61 153.50 o -6 4 1 4284.41 4659.90 275.44 o -4 4 1 50578.20 54904.88 3458.79 o -2 4 1 49114.75 46262.33 1757.95 o 0 4 1 18004.67 18666.09 223.62 o 2 4 1 141615.23 139553.63 4926.39 o 4 4 1 22159.08 24855.71 1233.31 o 6 4 1 17811.61 18745.96 1777.83 o 8 4 1 16574.86 17408.76 1218.82 o 10 4 1 3.26 -96.65 207.96 o -11 5 1 1857.94 1809.00 432.07 o -9 5 1 288.26 441.75 186.20 o -7 5 1 14667.67 15208.31 1244.47 o -5 5 1 643.78 778.12 133.36 o -3 5 1 48295.11 48599.84 1181.16 o -1 5 1 44455.77 44456.32 805.30 o 1 5 1 10.85 359.24 84.16 o 3 5 1 1022.36 1294.23 115.50 o 5 5 1 216.91 453.62 102.33 o 7 5 1 49.73 163.96 159.56 o 9 5 1 801.08 833.50 221.34 o 11 5 1 2523.53 2178.62 491.52 o -10 6 1 1243.41 1076.75 270.72 o -8 6 1 36486.02 37934.00 3458.04 o -6 6 1 2092.71 2430.90 249.81 o -4 6 1 45429.55 49256.55 3287.42 o -2 6 1 20528.48 20833.03 423.26 o 0 6 1 45041.63 44044.51 908.31 o 2 6 1 74633.67 74860.48 2044.54 o 4 6 1 17087.02 17202.34 542.04 o 6 6 1 8789.60 10335.21 693.96 o 8 6 1 10877.86 11445.99 1187.83 o 10 6 1 240.27 135.65 215.15 o -9 7 1 24952.89 26682.88 2062.21 o -7 7 1 1256.15 1428.85 184.57 o -5 7 1 54569.61 58581.06 3896.35 o -3 7 1 14016.39 13716.54 389.33 o -1 7 1 30061.53 28247.11 496.82 o 1 7 1 31172.48 29979.23 538.24 o 3 7 1 2552.42 2700.46 120.14 o 5 7 1 5178.09 5648.67 443.62 o 7 7 1 8400.00 9804.46 917.20 o 9 7 1 24201.00 25397.22 2084.29 o -10 8 1 189.15 40.97 226.65 o -8 8 1 10016.41 10500.86 543.94 o -6 8 1 11941.86 12805.35 737.72 o -4 8 1 3811.10 4169.73 254.89 o -2 8 1 39134.93 37712.50 874.95 o 0 8 1 3865.95 3962.04 138.08 o 2 8 1 77502.57 75232.82 2007.99 o 4 8 1 17883.94 16333.90 541.44 o 6 8 1 19717.52 21152.98 1298.87 o 8 8 1 10168.05 9772.68 475.64 o 10 8 1 366.73 186.00 279.91 o -9 9 1 732.98 530.04 201.99 o -7 9 1 479.61 294.51 155.98 o -5 9 1 640.43 855.78 133.96 o -3 9 1 343.91 458.40 90.39 o -1 9 1 21199.89 19982.84 434.27 o 1 9 1 25193.99 23910.20 516.40 o 3 9 1 98.38 188.29 62.71 o 5 9 1 9075.79 8911.30 437.99 o 7 9 1 74.54 239.42 121.37 o 9 9 1 1822.64 1536.81 228.07 o -8 10 1 1035.41 1013.08 197.86 o -6 10 1 1918.65 2004.11 333.49 o -4 10 1 30000.74 28827.70 770.60 o -2 10 1 8876.36 9106.99 316.34 o 0 10 1 7907.14 7912.60 255.79 o 2 10 1 20325.60 21100.54 604.83 o 4 10 1 1198.88 1373.87 146.11 o 6 10 1 3351.69 3495.45 346.95 o 8 10 1 3524.14 3543.72 308.01 o -7 11 1 300.02 173.12 132.23 o -5 11 1 17494.91 17834.12 890.15 o -3 11 1 2493.89 2216.35 146.72 o -1 11 1 12546.66 12267.49 339.36 o 1 11 1 8359.93 8032.53 291.21 o 3 11 1 12341.79 12103.11 573.00 o 5 11 1 18093.93 18896.55 822.02 o 7 11 1 213.54 327.86 215.22 o -6 12 1 8534.37 8429.28 460.42 o -4 12 1 841.88 683.95 103.50 o -2 12 1 23214.80 23395.62 1387.97 o 0 12 1 4070.37 4324.16 297.03 o 2 12 1 5276.38 4905.16 221.23 o 4 12 1 292.08 198.99 80.30 o 6 12 1 7727.98 7557.48 365.54 o -5 13 1 1049.87 739.73 113.96 o -3 13 1 17.14 150.67 100.68 o -1 13 1 4934.60 4252.23 370.71 o 1 13 1 4917.41 4670.24 211.83 o 3 13 1 3821.68 3089.12 243.21 o 5 13 1 10697.02 9668.65 596.56 o -4 14 1 18.96 -61.56 108.55 o -2 14 1 72.24 51.53 205.61 o 0 14 1 328.01 165.61 88.61 o 2 14 1 86.40 236.75 123.00 o 4 14 1 345.75 236.40 153.87 o -3 15 1 132.76 -114.15 227.95 o -1 15 1 9164.89 10135.75 533.94 o 1 15 1 4452.12 4797.34 286.30 o -12 0 2 942.47 911.35 591.11 o -10 0 2 3269.93 3253.34 657.90 o -8 0 2 6572.30 7327.12 701.96 o -6 0 2 24132.61 22682.42 1242.30 o -4 0 2 58988.07 57427.02 2341.45 o -2 0 2 122312.59 116046.77 5464.13 o 2 0 2 3433.18 5057.51 938.66 o 4 0 2 435959.25 390292.66 43612.64 o 6 0 2 31944.87 30858.69 2108.74 o 8 0 2 76694.53 84955.52 6230.62 o 10 0 2 38297.40 38335.76 3384.75 o -11 1 2 924.74 1587.83 419.36 o -9 1 2 16502.94 15129.13 903.35 o -7 1 2 72814.35 68841.40 2759.80 o -5 1 2 12931.18 13503.04 421.45 o -3 1 2 143783.05 143415.05 6124.70 o -1 1 2 35415.71 36526.36 530.60 o 1 1 2 170712.33 146908.81 10694.16 o 3 1 2 181135.41 196036.11 10116.48 o 5 1 2 7701.98 8395.95 744.94 o 7 1 2 36179.77 35512.99 2076.31 o 9 1 2 2756.08 3074.97 424.16 o 11 1 2 15261.96 14825.10 1304.36 o -12 2 2 187.33 -365.35 392.88 o -10 2 2 2289.42 2500.82 472.17 o -8 2 2 484.31 601.92 230.43 o -6 2 2 17413.59 16866.87 602.32 o -4 2 2 24271.64 25263.37 729.77 o -2 2 2 899.82 1026.88 71.62 o 0 2 2 1264.55 1451.26 41.94 o 2 2 2 17114.42 17723.92 446.06 o 4 2 2 10737.93 10672.54 873.38 o 6 2 2 6099.89 6219.97 371.49 o 8 2 2 558.51 643.85 214.31 o 10 2 2 363.42 401.25 283.00 o -11 3 2 2211.89 1890.91 522.60 o -9 3 2 77.94 66.44 214.98 o -7 3 2 27743.81 26614.70 1028.43 o -5 3 2 12508.56 13730.83 526.70 o -3 3 2 111505.77 102766.29 4499.43 o -1 3 2 278184.09 238969.17 13202.68 o 1 3 2 1744.51 1896.12 68.36 o 3 3 2 16867.67 15916.79 844.73 o 5 3 2 6276.18 7095.73 1075.96 o 7 3 2 17725.99 19460.79 1331.69 o 9 3 2 4679.62 4791.21 551.37 o 11 3 2 6578.47 7594.88 830.54 o -12 4 2 563.30 197.74 485.77 o -10 4 2 9464.76 8942.13 720.79 o -8 4 2 10273.21 11462.31 601.46 o -6 4 2 30440.68 30622.39 1059.15 o -4 4 2 75962.35 77593.42 3218.56 o -2 4 2 26925.80 26611.73 845.96 o 0 4 2 274431.69 263285.41 11475.45 o 2 4 2 990.02 1384.52 62.74 o 4 4 2 230048.56 243538.09 14584.63 o 6 4 2 24468.08 26032.66 2338.01 o 8 4 2 36489.65 40647.86 2246.51 o 10 4 2 9108.94 8415.16 699.65 o -11 5 2 4836.55 6238.50 711.07 o -9 5 2 2056.03 2453.70 367.35 o -7 5 2 9208.06 9489.31 457.89 o -5 5 2 13803.93 13573.03 712.03 o -3 5 2 124635.27 132067.94 4344.29 o -1 5 2 2643.70 2723.40 65.41 o 1 5 2 196858.92 196453.95 6797.01 o 3 5 2 70919.99 70976.95 2115.81 o 5 5 2 38210.52 43136.76 3527.43 o 7 5 2 85955.17 94563.77 7740.40 o 9 5 2 798.68 958.13 236.02 o -10 6 2 15112.24 14085.84 1511.61 o -8 6 2 5.19 -20.38 196.00 o -6 6 2 44228.66 47736.79 3427.14 o -4 6 2 21247.82 22762.09 1169.77 o -2 6 2 3100.54 3109.68 249.45 o 0 6 2 13099.91 12681.97 267.57 o 2 6 2 725.64 930.95 64.72 o 4 6 2 61.77 121.94 65.17 o 6 6 2 9.27 54.46 97.28 o 8 6 2 47.11 -9.30 206.89 o 10 6 2 34.09 205.08 230.32 o -11 7 2 258.19 146.29 224.65 o -9 7 2 3516.43 3329.56 432.40 o -7 7 2 880.30 1104.94 176.82 o -5 7 2 15819.38 16222.64 952.22 o -3 7 2 195.93 455.42 163.35 o -1 7 2 9203.31 9309.16 203.25 o 1 7 2 7828.53 8056.24 172.65 o 3 7 2 19290.81 19505.18 531.06 o 5 7 2 2551.81 2614.15 164.46 o 7 7 2 6234.61 7031.09 605.08 o 9 7 2 1370.07 863.77 347.22 o -10 8 2 4888.60 5076.12 636.65 o -8 8 2 2923.79 3167.55 522.88 o -6 8 2 19535.80 22818.99 1178.25 o -4 8 2 65583.36 66270.62 2518.52 o -2 8 2 165.28 389.16 86.45 o 0 8 2 63187.10 64258.21 1820.02 o 2 8 2 7585.95 7372.42 159.73 o 4 8 2 17026.37 17509.62 649.45 o 6 8 2 5.76 -25.61 102.80 o 8 8 2 14332.52 14605.40 692.11 o -9 9 2 3389.74 3395.07 296.10 o -7 9 2 7054.80 7483.04 531.77 o -5 9 2 5317.93 5388.50 563.15 o -3 9 2 38742.58 38723.75 1391.52 o -1 9 2 177.66 230.64 60.44 o 1 9 2 69766.48 68948.63 1830.28 o 3 9 2 20276.47 19740.98 459.21 o 5 9 2 13509.77 13595.70 535.48 o 7 9 2 22967.33 24839.84 1133.21 o 9 9 2 5.23 343.23 157.17 o -8 10 2 219.87 13.77 142.03 o -6 10 2 16460.87 16590.66 1433.94 o -4 10 2 42.55 82.52 82.85 o -2 10 2 25569.43 24899.29 630.04 o 0 10 2 9504.82 9123.79 310.40 o 2 10 2 5926.23 6001.76 164.23 o 4 10 2 14017.77 13467.68 541.30 o 6 10 2 2023.26 1944.78 245.91 o 8 10 2 355.10 438.86 180.20 o -7 11 2 2708.59 2725.65 430.06 o -5 11 2 2232.92 2124.32 170.66 o -3 11 2 4079.17 3436.17 185.39 o -1 11 2 1491.49 1713.18 117.46 o 1 11 2 5612.41 6139.88 197.00 o 3 11 2 3873.20 4050.16 219.25 o 5 11 2 1858.19 1942.18 192.88 o 7 11 2 2156.46 2464.11 301.93 o -6 12 2 655.31 842.82 143.31 o -4 12 2 6565.57 6685.24 531.84 o -2 12 2 60.76 64.63 83.33 o 0 12 2 5150.45 5422.11 200.97 o 2 12 2 513.27 570.93 86.17 o 4 12 2 1777.84 2036.44 196.83 o 6 12 2 233.02 396.96 144.01 o -5 13 2 54.55 31.12 101.43 o -3 13 2 9173.56 8713.62 414.78 o -1 13 2 600.28 716.18 116.66 o 1 13 2 4552.58 4506.21 301.49 o 3 13 2 1835.54 1870.32 154.36 o 5 13 2 914.16 842.77 297.04 o -4 14 2 232.47 143.13 99.81 o -2 14 2 11168.90 11997.93 787.33 o 0 14 2 2468.81 2020.96 133.17 o 2 14 2 2786.18 2499.11 309.48 o 4 14 2 5859.71 5968.39 463.74 o -3 15 2 482.89 925.94 368.84 o -1 15 2 611.35 713.10 179.17 o 1 15 2 830.70 288.80 214.07 o -11 1 3 12450.29 11872.30 1139.80 o -9 1 3 20689.16 20412.79 1142.18 o -7 1 3 13353.52 12320.93 527.93 o -5 1 3 30654.50 30836.92 872.31 o -3 1 3 100164.55 101526.28 3423.86 o -1 1 3 128761.40 134135.64 3333.73 o 1 1 3 62547.42 60401.23 2471.96 o 3 1 3 213826.97 208417.31 15403.83 o 5 1 3 5808.69 6377.05 379.08 o 7 1 3 22272.47 25066.65 1616.82 o 9 1 3 7325.07 7385.43 653.14 o 11 1 3 68.84 375.98 397.31 o -12 2 3 19805.71 20931.88 1815.94 o -10 2 3 6436.85 6296.05 560.36 o -8 2 3 174147.53 170041.02 10042.30 o -6 2 3 1630.47 2018.35 184.50 o -4 2 3 439190.53 407642.75 30754.74 o -2 2 3 297218.41 269137.66 13234.63 o 0 2 3 157407.86 156140.44 4729.92 o 2 2 3 114332.41 110054.31 4283.35 o 4 2 3 11905.41 13245.94 1204.74 o 6 2 3 23270.57 24306.04 2515.19 o 8 2 3 361.05 746.76 238.30 o 10 2 3 2740.97 2589.49 477.30 o -11 3 3 21348.79 20314.46 1635.40 o -9 3 3 19119.48 18974.41 971.01 o -7 3 3 40486.15 39465.13 1516.26 o -5 3 3 128012.91 132786.06 5694.94 o -3 3 3 33936.12 34833.10 837.68 o -1 3 3 270185.06 252642.80 11568.48 o 1 3 3 9675.69 10234.13 182.28 o 3 3 3 86133.73 82636.14 4616.14 o 5 3 3 13414.11 14271.80 1244.06 o 7 3 3 10834.51 11855.59 644.18 o 9 3 3 4882.38 5561.13 562.95 o 11 3 3 207.85 860.67 513.01 o -12 4 3 613.24 610.66 351.61 o -10 4 3 1050.63 1130.80 491.21 o -8 4 3 29.77 -150.22 150.22 o -6 4 3 6.67 16.79 98.11 o -4 4 3 26.68 111.47 96.42 o -2 4 3 1436.53 1657.41 83.54 o 0 4 3 15602.49 16494.01 372.95 o 2 4 3 14098.52 14507.78 268.73 o 4 4 3 5180.50 5454.83 329.15 o 6 4 3 52022.02 55615.23 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