#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219574.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_2219574_Fobs loop_ _publ_author_name 'Zhang, Yu' 'Zhao, Jianying' 'Tang, Guodong' 'Jiang, Zhengjing' _publ_section_title ; catena-Poly[[dipyridinemercury(II)]-\m-5-amino-2,4,6-triiodoisophthalato] ; _journal_coeditor_code FJ2148 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1324 _journal_volume 64 _journal_year 2008 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 11.9338 _cell_length_b 11.9338 _cell_length_c 16.0532 _exptl_crystal_F_000 1647.70 _reflns_d_resolution_high 0.8109 _[local]_cod_data_source_file fj2148Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in P41212' _shelx_refln_list_code 4 _shelx_F_calc_maximum 374.91 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+3/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -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 1 0 68204.63 72070.80 2519.48 o 0 2 0 2153.48 2376.42 137.63 o 1 2 0 93503.45 94763.60 2708.37 o 2 2 0 36087.22 37573.33 1349.88 o 1 3 0 7281.43 8286.67 257.94 o 2 3 0 4844.77 5681.89 166.95 o 3 3 0 30763.27 31135.76 1082.95 o 0 4 0 11306.48 11463.95 505.80 o 1 4 0 2344.77 2372.48 99.28 o 2 4 0 61715.91 60005.74 1640.14 o 3 4 0 1059.36 1115.17 80.70 o 4 4 0 19122.87 18067.51 657.37 o 1 5 0 2158.83 2386.44 107.17 o 2 5 0 5566.78 5777.26 197.51 o 3 5 0 57039.78 57516.87 1557.28 o 4 5 0 93.12 62.67 48.14 o 5 5 0 69378.54 68185.98 2618.74 o 0 6 0 4327.04 4410.43 225.76 o 1 6 0 84638.20 83225.17 1860.45 o 2 6 0 10307.25 10611.01 286.38 o 3 6 0 14012.58 13026.06 390.37 o 4 6 0 8351.19 8380.50 263.71 o 5 6 0 13269.07 13788.75 444.54 o 6 6 0 3403.77 3320.65 260.45 o 1 7 0 58344.92 55014.03 1186.60 o 2 7 0 8946.26 8776.12 255.67 o 3 7 0 3594.98 3461.96 147.48 o 4 7 0 972.72 1008.96 100.01 o 5 7 0 3939.80 4020.48 194.13 o 6 7 0 11507.16 11654.25 407.90 o 7 7 0 25777.66 25953.80 1119.50 o 0 8 0 68207.70 66552.24 2268.56 o 1 8 0 5581.21 5561.91 210.58 o 2 8 0 33.09 56.87 55.91 o 3 8 0 2901.86 3025.37 164.84 o 4 8 0 434.08 386.86 90.58 o 5 8 0 2940.02 2820.49 170.69 o 6 8 0 2853.08 2597.36 179.74 o 7 8 0 3277.26 2917.12 198.35 o 8 8 0 6304.03 7918.87 549.86 o 1 9 0 1720.98 1671.43 124.16 o 2 9 0 4797.43 4859.34 218.80 o 3 9 0 6734.63 6988.12 297.07 o 4 9 0 38.31 77.51 84.82 o 5 9 0 341.80 419.27 99.89 o 6 9 0 7761.99 7453.93 316.43 o 7 9 0 2547.98 2505.52 222.39 o 8 9 0 1447.92 1594.68 195.48 o 9 9 0 26.57 0.00 460.72 o 0 10 0 1408.39 1359.77 172.66 o 1 10 0 4038.04 3958.38 191.59 o 2 10 0 2229.23 2019.70 152.62 o 3 10 0 198.94 156.26 87.41 o 4 10 0 1568.79 1689.73 159.45 o 5 10 0 75.66 0.00 111.07 o 6 10 0 178.16 272.81 137.84 o 7 10 0 513.87 721.77 162.13 o 8 10 0 46.33 179.59 132.47 o 9 10 0 180.53 135.24 145.66 o 10 10 0 978.57 800.88 437.63 o 1 11 0 302.99 259.10 123.79 o 2 11 0 531.80 442.13 132.79 o 3 11 0 2231.76 1851.49 197.39 o 4 11 0 89.18 303.65 169.50 o 5 11 0 1358.64 1310.62 198.83 o 6 11 0 2769.75 2911.31 260.63 o 7 11 0 65.37 0.00 138.83 o 8 11 0 53.40 0.00 156.74 o 9 11 0 144.42 27.54 157.93 o 0 12 0 6600.70 6599.47 606.10 o 1 12 0 87.92 54.49 124.38 o 2 12 0 2603.22 2546.14 344.63 o 3 12 0 23.72 13.34 128.16 o 4 12 0 4450.36 4510.67 317.90 o 5 12 0 96.47 332.95 146.15 o 6 12 0 501.99 422.37 219.22 o 7 12 0 15.19 32.83 147.76 o 8 12 0 757.98 865.24 342.72 o 1 13 0 88.39 0.00 136.91 o 2 13 0 2878.45 3567.81 284.87 o 3 13 0 1181.24 1237.54 194.36 o 4 13 0 22.99 0.00 163.55 o 5 13 0 1151.70 1196.29 193.77 o 6 13 0 1223.95 1178.44 248.12 o 0 14 0 925.07 1058.56 284.20 o 1 14 0 812.25 554.48 182.88 o 2 14 0 77.81 0.00 151.66 o 3 14 0 211.81 143.93 192.89 o 4 14 0 85.89 0.00 165.72 o 0 1 1 424.03 520.40 26.71 o 1 1 1 71785.34 73441.91 1858.81 o -1 2 1 12597.05 12789.17 358.67 o 0 2 1 11262.00 12184.70 312.55 o 1 2 1 13514.87 14240.57 412.15 o 2 2 1 41275.46 45445.68 1235.50 o -2 3 1 6746.81 6863.01 161.81 o -1 3 1 20900.98 21808.72 628.60 o 0 3 1 109125.45 108143.34 3136.04 o 1 3 1 25663.25 26991.14 724.42 o 2 3 1 5061.25 5276.33 169.73 o 3 3 1 36265.43 36140.26 923.17 o -3 4 1 17860.04 17336.12 488.00 o -2 4 1 56006.13 55541.19 1355.66 o -1 4 1 10608.48 10352.84 286.39 o 0 4 1 779.45 1007.56 60.64 o 1 4 1 7191.26 7543.62 251.15 o 2 4 1 58584.09 58445.41 1557.30 o 3 4 1 22605.27 21551.61 524.69 o 4 4 1 621.01 696.78 75.90 o -4 5 1 30850.90 29555.92 772.14 o -3 5 1 6227.14 6079.59 186.13 o -2 5 1 22328.79 22402.64 573.53 o -1 5 1 14545.33 14926.37 410.51 o 0 5 1 28546.57 28453.36 632.63 o 1 5 1 16530.73 16385.26 412.99 o 2 5 1 23657.58 22531.76 655.90 o 3 5 1 4635.46 4655.75 187.61 o 4 5 1 34004.43 32153.44 820.71 o 5 5 1 215.75 246.98 73.62 o -5 6 1 3227.63 3667.24 186.26 o -4 6 1 17850.72 17265.83 478.80 o -3 6 1 2565.30 2526.85 121.09 o -2 6 1 12274.52 11562.29 305.92 o -1 6 1 705.67 705.05 59.23 o 0 6 1 10754.41 10824.70 276.05 o 1 6 1 111.71 80.27 44.42 o 2 6 1 11143.21 11128.67 342.83 o 3 6 1 2388.32 2264.48 128.48 o 4 6 1 19271.86 18240.21 511.33 o 5 6 1 3627.94 3948.45 189.41 o 6 6 1 6359.51 6003.00 253.08 o -6 7 1 1400.39 1573.95 145.98 o -5 7 1 1317.38 1228.52 120.43 o -4 7 1 4490.08 3922.47 189.91 o -3 7 1 2777.58 2354.94 114.95 o -2 7 1 17120.23 16461.39 386.80 o -1 7 1 12976.70 12763.28 279.74 o 0 7 1 76.84 126.13 49.23 o 1 7 1 10423.42 10380.74 314.07 o 2 7 1 15968.32 15437.37 435.19 o 3 7 1 4494.23 4210.24 192.08 o 4 7 1 4487.73 4953.48 207.77 o 5 7 1 2446.56 2107.27 146.81 o 6 7 1 2239.76 2117.93 155.44 o 7 7 1 504.16 404.88 107.22 o -7 8 1 44.30 70.79 95.88 o -6 8 1 6014.62 6584.75 293.65 o -5 8 1 4787.31 4498.09 227.01 o -4 8 1 3598.16 3371.24 178.46 o -3 8 1 16064.43 15891.80 454.43 o -2 8 1 5996.35 6241.08 192.89 o -1 8 1 146.89 60.47 60.64 o 0 8 1 18.63 36.35 56.08 o 1 8 1 579.17 500.63 79.76 o 2 8 1 4259.85 4329.28 195.67 o 3 8 1 13878.71 13500.59 444.56 o 4 8 1 3668.93 3644.82 186.49 o 5 8 1 6503.86 6788.90 252.32 o 6 8 1 6366.13 7237.28 298.66 o 7 8 1 216.80 247.95 107.20 o 8 8 1 363.21 460.79 130.12 o -8 9 1 3264.03 3131.62 254.85 o -7 9 1 1628.38 1521.26 188.55 o -6 9 1 421.57 324.83 107.54 o -5 9 1 4892.98 4875.52 228.01 o -4 9 1 450.81 378.41 109.24 o -3 9 1 8095.90 7331.37 313.53 o -2 9 1 1628.11 1599.36 115.93 o -1 9 1 4039.05 3843.55 176.74 o 0 9 1 11154.49 10811.77 340.13 o 1 9 1 2983.82 2762.67 157.87 o 2 9 1 1145.24 1243.56 121.74 o 3 9 1 8341.76 8378.51 474.46 o 4 9 1 761.66 390.69 123.30 o 5 9 1 4258.93 4545.17 237.96 o 6 9 1 643.07 653.41 133.43 o 7 9 1 2535.39 2571.96 218.02 o 8 9 1 3333.65 3493.99 264.00 o 9 9 1 123.73 222.49 130.20 o -9 10 1 892.50 1022.76 186.86 o -8 10 1 57.17 91.99 137.88 o -7 10 1 4540.07 4938.44 310.94 o -6 10 1 80.07 98.69 119.33 o -5 10 1 1623.31 1743.21 185.38 o -4 10 1 7146.30 7437.42 316.37 o -3 10 1 582.79 696.53 109.63 o -2 10 1 1393.67 1313.35 130.09 o -1 10 1 8318.31 8313.58 310.33 o 0 10 1 156.95 287.34 83.37 o 1 10 1 8548.54 8357.69 468.69 o 2 10 1 1306.92 1159.54 128.98 o 3 10 1 577.89 755.18 113.64 o 4 10 1 6537.89 6578.50 311.23 o 5 10 1 1525.64 1977.66 215.07 o 6 10 1 24.94 0.00 153.60 o 7 10 1 4519.15 4597.83 339.20 o 8 10 1 190.80 232.64 135.38 o 9 10 1 1038.01 1235.56 200.38 o 10 10 1 643.51 538.49 172.02 o -9 11 1 1216.52 1492.67 218.83 o -8 11 1 320.94 420.38 161.87 o -7 11 1 315.95 348.09 167.58 o -6 11 1 1478.77 1685.21 212.99 o -5 11 1 1766.45 2093.22 220.45 o -4 11 1 500.94 210.34 130.06 o -3 11 1 3562.86 3281.06 253.46 o -2 11 1 1210.07 1222.11 157.31 o -1 11 1 4242.54 3976.78 263.78 o 0 11 1 406.54 562.61 124.09 o 1 11 1 4823.37 5067.72 524.19 o 2 11 1 1616.83 1711.74 176.08 o 3 11 1 3971.26 3858.96 290.71 o 4 11 1 320.50 565.84 149.33 o 5 11 1 1472.46 1633.40 213.96 o 6 11 1 1081.06 1157.89 200.80 o 7 11 1 188.30 139.58 151.79 o 8 11 1 456.59 253.79 167.59 o 9 11 1 1274.11 908.08 208.74 o -8 12 1 460.65 230.75 167.40 o -7 12 1 451.72 140.84 157.17 o -6 12 1 695.93 738.84 179.77 o -5 12 1 2385.58 2543.15 342.30 o -4 12 1 161.11 101.89 133.05 o -3 12 1 2904.72 2651.87 239.89 o -2 12 1 841.39 1011.12 170.40 o -1 12 1 96.07 68.03 128.49 o 0 12 1 112.87 68.70 130.74 o 1 12 1 133.46 29.50 126.85 o 2 12 1 1193.47 1526.57 190.16 o 3 12 1 3320.41 3157.62 260.42 o 4 12 1 149.81 297.60 145.69 o 5 12 1 2204.03 2480.07 447.56 o 6 12 1 451.72 413.09 165.95 o 7 12 1 398.92 631.47 182.33 o 8 12 1 404.00 3.44 162.72 o -6 13 1 196.31 196.93 150.89 o -5 13 1 67.59 201.86 139.30 o -4 13 1 621.13 504.45 153.89 o -3 13 1 62.58 0.00 135.59 o -2 13 1 447.14 380.56 146.12 o -1 13 1 1293.34 1139.12 398.73 o 0 13 1 67.66 143.58 140.23 o 1 13 1 1202.72 1064.84 178.36 o 2 13 1 600.85 544.87 156.47 o 3 13 1 64.59 182.71 138.50 o 4 13 1 794.90 820.19 182.55 o 5 13 1 123.97 0.00 171.85 o 6 13 1 141.32 312.75 173.12 o -4 14 1 143.93 168.71 156.07 o -3 14 1 360.14 360.37 158.54 o -2 14 1 412.20 400.93 163.53 o -1 14 1 203.60 265.24 151.90 o 0 14 1 1199.92 1555.73 271.98 o 1 14 1 94.39 0.00 183.75 o 2 14 1 312.76 68.39 161.75 o 3 14 1 464.96 273.81 315.02 o 4 14 1 162.05 124.15 138.51 o 0 1 2 384.34 402.04 31.81 o 1 1 2 7542.84 8014.98 237.12 o -1 2 2 92804.39 96174.19 2459.61 o 0 2 2 4630.49 3991.36 129.26 o 1 2 2 94915.41 98542.82 2333.49 o 2 2 2 140557.23 143418.98 3581.11 o -2 3 2 43323.83 46084.79 1023.72 o -1 3 2 13979.86 14405.53 573.61 o 0 3 2 98388.84 100436.73 2543.03 o 1 3 2 19405.37 19303.04 423.81 o 2 3 2 43558.13 46033.41 960.20 o 3 3 2 32208.70 32554.20 817.98 o -3 4 2 6900.86 7231.62 211.39 o -2 4 2 20918.55 21577.20 528.38 o -1 4 2 136202.66 134950.58 3107.73 o 0 4 2 39003.26 41022.39 878.12 o 1 4 2 131164.05 130979.99 3153.11 o 2 4 2 21879.28 22368.48 581.34 o 3 4 2 6910.27 6646.50 222.58 o 4 4 2 105.46 100.72 55.01 o -4 5 2 224.33 225.33 81.67 o -3 5 2 36388.93 36238.86 794.31 o -2 5 2 23487.14 22951.19 496.55 o -1 5 2 18732.64 18129.70 420.04 o 0 5 2 28341.66 28679.88 692.04 o 1 5 2 22382.05 21879.74 546.13 o 2 5 2 23654.33 23283.05 618.01 o 3 5 2 33534.96 33172.04 914.40 o 4 5 2 527.10 518.64 77.76 o 5 5 2 26374.32 25706.22 749.17 o -5 6 2 13443.67 12944.08 420.12 o -4 6 2 4749.70 4568.06 165.05 o -3 6 2 36657.11 35641.63 798.17 o -2 6 2 24152.50 23919.21 539.14 o -1 6 2 4407.42 3916.04 131.27 o 0 6 2 879.38 993.91 64.56 o 1 6 2 4688.75 4662.67 153.99 o 2 6 2 23743.94 23451.67 643.94 o 3 6 2 38565.94 37297.05 958.68 o 4 6 2 5131.32 5006.83 197.74 o 5 6 2 12770.47 12249.16 415.99 o 6 6 2 5158.03 5049.69 227.03 o -6 7 2 894.11 904.04 119.04 o -5 7 2 4001.67 4132.75 192.38 o -4 7 2 29993.46 29425.11 720.14 o -3 7 2 6802.43 6922.88 223.06 o -2 7 2 4139.59 3760.84 144.85 o -1 7 2 6720.52 6582.73 184.46 o 0 7 2 1705.42 1702.57 82.38 o 1 7 2 5109.71 5424.81 194.10 o 2 7 2 4228.14 4156.84 159.83 o 3 7 2 8138.61 8376.94 270.64 o 4 7 2 27422.13 27016.16 772.77 o 5 7 2 3764.84 3733.41 200.48 o 6 7 2 717.61 713.70 111.14 o 7 7 2 2113.69 2021.29 162.06 o -7 8 2 1026.37 1138.66 137.99 o -6 8 2 1184.67 1177.23 136.12 o -5 8 2 9310.83 9572.75 339.87 o -4 8 2 2391.40 2428.04 152.96 o -3 8 2 21997.77 21303.84 531.44 o -2 8 2 1599.42 1897.43 106.88 o -1 8 2 3174.17 3246.01 134.33 o 0 8 2 5292.54 4693.93 163.22 o 1 8 2 5539.28 5399.24 188.45 o 2 8 2 2138.05 2267.04 145.64 o 3 8 2 21467.42 21126.92 658.99 o 4 8 2 2564.95 2623.65 160.66 o 5 8 2 9763.14 9717.08 341.97 o 6 8 2 954.48 892.00 129.49 o 7 8 2 331.66 220.85 109.38 o 8 8 2 223.25 96.36 114.99 o -8 9 2 314.66 216.29 134.17 o -7 9 2 1515.44 1894.52 196.26 o -6 9 2 719.88 824.37 127.04 o -5 9 2 7433.32 7159.18 280.41 o -4 9 2 10655.25 10952.88 379.32 o -3 9 2 5779.89 6006.67 249.63 o -2 9 2 2293.05 2387.88 134.78 o -1 9 2 3974.33 3898.26 166.55 o 0 9 2 130.30 224.27 73.01 o 1 9 2 3247.37 3352.19 182.45 o 2 9 2 2430.35 2497.67 157.77 o 3 9 2 6153.85 6560.53 383.01 o 4 9 2 11044.11 11459.39 416.44 o 5 9 2 5853.19 6013.73 292.95 o 6 9 2 751.83 741.14 140.43 o 7 9 2 2128.14 2365.06 219.56 o 8 9 2 221.02 165.27 137.76 o 9 9 2 1169.20 1156.00 185.63 o -9 10 2 511.93 495.76 162.26 o -8 10 2 59.51 3.91 129.30 o -7 10 2 1806.47 1715.93 294.93 o -6 10 2 2597.09 2982.45 321.65 o -5 10 2 207.57 316.93 108.88 o -4 10 2 283.59 218.79 96.53 o -3 10 2 203.99 294.32 90.00 o -2 10 2 12098.61 11598.44 400.64 o -1 10 2 8755.58 9170.36 301.40 o 0 10 2 22.34 0.00 76.76 o 1 10 2 9447.73 9836.59 346.77 o 2 10 2 12253.08 12046.02 420.67 o 3 10 2 178.78 69.23 89.68 o 4 10 2 294.10 378.76 108.83 o 5 10 2 231.67 319.83 139.47 o 6 10 2 2863.26 3127.71 281.10 o 7 10 2 1748.01 1905.26 272.42 o 8 10 2 86.97 0.00 147.99 o 9 10 2 485.33 449.48 185.75 o 10 10 2 2052.00 2381.97 251.18 o -9 11 2 331.33 304.10 158.86 o -8 11 2 2442.01 3026.22 255.32 o -7 11 2 519.75 541.46 174.99 o -6 11 2 1178.72 963.80 191.64 o -5 11 2 641.96 419.76 247.80 o -4 11 2 2357.52 2618.47 219.30 o -3 11 2 429.19 509.66 127.69 o -2 11 2 1518.80 1422.40 161.13 o -1 11 2 336.60 392.69 109.65 o 0 11 2 11850.88 12462.89 482.79 o 1 11 2 383.48 549.83 127.49 o 2 11 2 1474.93 1462.09 171.74 o 3 11 2 356.95 365.77 137.89 o 4 11 2 2352.05 2107.20 224.89 o 5 11 2 886.29 1164.34 189.16 o 6 11 2 1174.28 994.52 204.78 o 7 11 2 399.14 247.66 168.02 o 8 11 2 2711.74 2345.07 429.48 o 9 11 2 324.80 373.02 241.32 o -8 12 2 24.30 207.78 171.37 o -7 12 2 670.38 502.45 173.01 o -6 12 2 372.13 373.94 219.86 o -5 12 2 181.92 261.87 148.03 o -4 12 2 468.27 341.32 134.77 o -3 12 2 277.20 265.43 124.53 o -2 12 2 459.63 799.65 147.31 o -1 12 2 2790.05 2657.80 377.86 o 0 12 2 113.80 101.03 123.67 o 1 12 2 2604.86 2497.51 229.98 o 2 12 2 524.37 720.56 154.68 o 3 12 2 620.67 615.94 161.46 o 4 12 2 513.10 440.84 161.62 o 5 12 2 65.44 22.69 144.69 o 6 12 2 389.96 392.36 166.50 o 7 12 2 799.30 1108.07 211.11 o 8 12 2 35.56 54.00 164.67 o -6 13 2 61.43 63.56 132.56 o -5 13 2 683.81 582.58 152.05 o -4 13 2 40.45 121.69 112.78 o -3 13 2 460.71 412.97 139.17 o -2 13 2 769.02 407.22 170.71 o -1 13 2 379.15 292.85 147.80 o 0 13 2 261.76 313.27 149.32 o 1 13 2 530.84 527.74 344.91 o 2 13 2 750.21 931.07 168.33 o 3 13 2 259.95 116.22 136.41 o 4 13 2 29.47 0.00 131.84 o 5 13 2 612.41 403.07 172.09 o 6 13 2 67.70 180.85 166.72 o -4 14 2 162.70 258.31 135.35 o -3 14 2 419.91 311.29 178.39 o -2 14 2 747.17 684.65 165.35 o -1 14 2 39.79 13.07 187.48 o 0 14 2 176.58 177.01 168.33 o 1 14 2 45.35 0.00 149.45 o 2 14 2 635.42 751.43 173.91 o 3 14 2 463.46 461.80 156.73 o 4 14 2 155.81 66.42 149.11 o 0 1 3 64257.50 69326.84 1976.80 o 1 1 3 35978.70 36264.66 968.69 o -1 2 3 24672.13 25087.02 822.64 o 0 2 3 36706.02 36390.73 1070.46 o 1 2 3 26379.05 25572.12 707.80 o 2 2 3 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