#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/34/2203401.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_2203401_Fobs loop_ _publ_author_name 'Zhang, Jian' 'Kang, Yao' 'Wen, Yi-Hang' 'Li, Zhao-Ji' 'Qin, Ye-Yan' 'Cheng, Jian-Kai' 'Yao, Yuan-Gen' _publ_section_title ; Poly[[dicopper(I)-tri-\m-4,4'-bipyridyl] diperchlorate dihydrate] ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m504 _journal_page_last m505 _journal_volume 60 _journal_year 2004 _space_group_IT_number 70 _symmetry_space_group_name_Hall '-F 2uv 2vw' _symmetry_space_group_name_H-M 'F d d d :2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 18.7770 _cell_length_b 23.3593 _cell_length_c 30.4231 _exptl_crystal_F_000 6752.00 _reflns_d_resolution_high 0.8398 _[local]_cod_data_source_file ci6346Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in Fddd' _shelx_refln_list_code 4 _shelx_f_calc_maximum 2201.10 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+3/4, -y+3/4, z' '-x+3/4, y, -z+3/4' 'x, -y+3/4, -z+3/4' 'x, y+1/2, z+1/2' '-x+3/4, -y+5/4, z+1/2' '-x+3/4, y+1/2, -z+5/4' 'x, -y+5/4, -z+5/4' 'x+1/2, y, z+1/2' '-x+5/4, -y+3/4, z+1/2' '-x+5/4, y, -z+5/4' 'x+1/2, -y+3/4, -z+5/4' 'x+1/2, y+1/2, z' '-x+5/4, -y+5/4, z' '-x+5/4, y+1/2, -z+3/4' 'x+1/2, -y+5/4, -z+3/4' '-x, -y, -z' 'x-3/4, y-3/4, -z' 'x-3/4, -y, z-3/4' '-x, y-3/4, z-3/4' '-x, -y+1/2, -z+1/2' 'x-3/4, y-1/4, -z+1/2' 'x-3/4, -y+1/2, z-1/4' '-x, y-1/4, z-1/4' '-x+1/2, -y, -z+1/2' 'x-1/4, y-3/4, -z+1/2' 'x-1/4, -y, z-1/4' '-x+1/2, y-3/4, z-1/4' '-x+1/2, -y+1/2, -z' 'x-1/4, y-1/4, -z' 'x-1/4, -y+1/2, z-3/4' '-x+1/2, y-1/4, z-3/4' 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 491834.09 511862.38 12904.67 o 8 0 0 253908.77 259334.28 6702.37 o 12 0 0 4346.76 3318.32 537.25 o 16 0 0 1683.63 2559.36 684.60 o 20 0 0 4358.80 3855.19 842.66 o 2 2 0 17146.86 21445.39 502.68 o 6 2 0 48618.29 54784.25 1313.40 o 10 2 0 16881.63 16862.82 1149.35 o 14 2 0 91385.77 101542.52 2820.39 o 18 2 0 18546.73 17134.77 775.59 o 0 4 0 1386525.13 1370895.63 34388.72 o 4 4 0 922118.19 998365.63 17758.68 o 8 4 0 101539.71 89115.54 1741.89 o 12 4 0 95.26 -230.27 230.27 o 16 4 0 609.22 1245.34 408.78 o 20 4 0 7949.80 7437.53 1011.34 o 2 6 0 2347.86 1809.74 342.39 o 6 6 0 174865.92 163992.19 2474.39 o 10 6 0 1036.19 761.76 240.39 o 14 6 0 90727.13 101180.35 2094.15 o 18 6 0 147.46 1295.38 652.96 o 0 8 0 1003348.00 933195.31 23530.45 o 4 8 0 87580.33 84087.38 1635.35 o 8 8 0 345867.22 361925.72 6600.46 o 12 8 0 291.32 413.43 299.70 o 16 8 0 1968.94 1263.89 684.61 o 20 8 0 1088.27 3043.72 937.34 o 2 10 0 5600.81 7386.07 653.28 o 6 10 0 407958.31 409459.19 7438.60 o 10 10 0 20186.92 24690.62 726.88 o 14 10 0 35372.87 42671.36 1740.61 o 18 10 0 7567.78 7079.29 1042.93 o 0 12 0 939.52 -94.79 263.31 o 4 12 0 6059.78 6370.94 346.37 o 8 12 0 30953.06 25711.46 732.62 o 12 12 0 4765.75 4276.88 495.10 o 16 12 0 25.47 -526.57 705.61 o 20 12 0 3167.89 4034.02 1137.53 o 2 14 0 3299.81 4327.71 431.88 o 6 14 0 40416.32 38410.84 943.84 o 10 14 0 9025.82 9651.24 895.58 o 14 14 0 35125.09 36568.04 1698.14 o 18 14 0 3717.35 2738.57 1095.43 o 0 16 0 8697.95 9704.43 663.82 o 4 16 0 104.77 229.91 1200.60 o 8 16 0 29282.08 33997.59 950.33 o 12 16 0 1362.47 1579.82 747.78 o 16 16 0 1439.70 1032.14 926.82 o 2 18 0 10015.82 11190.26 748.12 o 6 18 0 9240.30 10928.11 559.05 o 10 18 0 12058.69 11243.06 1011.56 o 14 18 0 660.35 94.79 779.35 o 0 20 0 612.23 -389.68 389.68 o 4 20 0 21512.42 18461.88 817.00 o 8 20 0 2057.44 2422.46 789.93 o 12 20 0 3870.50 5003.22 1011.18 o 2 22 0 1951.01 1600.92 427.80 o 6 22 0 6414.88 6984.25 1053.43 o 10 22 0 114.36 1021.56 810.93 o 0 24 0 10171.14 10114.40 937.69 o 4 24 0 11911.39 9756.79 1137.94 o 8 24 0 5973.58 6320.33 1158.73 o 2 26 0 4245.35 3728.75 969.05 o 6 26 0 19.53 -842.52 842.52 o 1 1 1 6.40 -72.98 72.98 o 3 1 1 21480.09 25850.65 365.91 o 5 1 1 250426.83 266312.88 3396.19 o 7 1 1 337.94 485.64 177.86 o 9 1 1 47689.01 45807.51 698.70 o 11 1 1 1644.35 2203.69 204.07 o 13 1 1 5482.67 5819.07 421.61 o 15 1 1 282.04 615.77 249.77 o 17 1 1 2390.76 2447.99 325.34 o 19 1 1 5.98 269.04 320.74 o 21 1 1 146.63 -94.78 768.80 o 1 3 1 42427.32 42539.15 605.80 o 3 3 1 184521.34 210922.05 2688.20 o 5 3 1 727154.13 796491.75 10037.42 o 7 3 1 7942.99 8068.42 218.91 o 9 3 1 5342.11 6096.49 226.79 o 11 3 1 104.48 141.25 165.01 o 13 3 1 9213.16 8819.08 419.65 o 15 3 1 4477.04 4253.49 323.10 o 17 3 1 2853.96 3321.16 325.78 o 19 3 1 34.17 -277.42 445.18 o 21 3 1 120.83 -252.52 679.28 o 1 5 1 2871.69 4169.06 115.01 o 3 5 1 260922.75 290533.56 3701.90 o 5 5 1 471.37 641.24 152.59 o 7 5 1 22.50 67.38 111.22 o 9 5 1 137648.11 130860.04 1769.25 o 11 5 1 144.27 147.38 250.80 o 13 5 1 21030.21 24120.43 521.53 o 15 5 1 2416.68 2039.64 424.16 o 17 5 1 1568.07 3427.53 646.52 o 19 5 1 440.42 -372.13 372.13 o 21 5 1 306.74 -397.44 524.97 o 1 7 1 608.87 421.68 170.26 o 3 7 1 37278.15 33855.15 514.56 o 5 7 1 72811.33 74023.47 1027.90 o 7 7 1 30.07 333.83 201.47 o 9 7 1 75052.11 82984.49 1184.09 o 11 7 1 4231.06 5348.89 328.42 o 13 7 1 2722.05 1631.60 665.90 o 15 7 1 3863.00 4190.22 341.34 o 17 7 1 431.66 1120.94 485.69 o 19 7 1 122.63 -536.25 1479.68 o 21 7 1 95.36 -589.77 589.77 o 1 9 1 1664.62 4227.57 180.92 o 3 9 1 17699.78 17961.78 341.37 o 5 9 1 60886.32 58845.95 856.91 o 7 9 1 26801.00 28267.63 505.73 o 9 9 1 149112.16 149493.92 2032.95 o 11 9 1 7331.72 7346.51 302.03 o 13 9 1 15671.53 16870.97 453.49 o 15 9 1 5719.30 5372.47 489.14 o 17 9 1 8209.90 9317.61 709.99 o 19 9 1 1644.03 2721.51 624.66 o 21 9 1 8.65 -612.52 616.09 o 1 11 1 62064.35 63707.32 1436.23 o 3 11 1 152163.22 147589.56 2132.10 o 5 11 1 141905.28 147151.36 1980.58 o 7 11 1 94.82 -123.80 148.86 o 9 11 1 69765.27 74662.37 1120.03 o 11 11 1 1584.30 836.44 216.80 o 13 11 1 48344.43 46498.74 1641.49 o 15 11 1 2838.52 3649.43 625.09 o 17 11 1 46.60 115.92 519.85 o 19 11 1 231.54 -139.24 1079.49 o 1 13 1 60103.20 51415.92 1143.50 o 3 13 1 631.63 1333.72 252.35 o 5 13 1 57535.94 61091.12 963.04 o 7 13 1 4580.09 4966.97 281.29 o 9 13 1 97204.05 100280.23 1459.44 o 11 13 1 35126.11 39457.35 1064.65 o 13 13 1 32010.94 36389.10 1645.33 o 15 13 1 369.99 665.86 547.01 o 17 13 1 1494.52 1116.40 609.46 o 19 13 1 172.27 1194.69 1211.13 o 1 15 1 43002.88 43873.48 736.89 o 3 15 1 34340.66 32142.33 594.07 o 5 15 1 33758.59 34297.47 711.20 o 7 15 1 3151.84 4299.16 272.89 o 9 15 1 30831.11 31745.33 770.22 o 11 15 1 2028.76 509.24 1464.02 o 13 15 1 10163.96 9182.24 733.51 o 15 15 1 3184.38 3898.49 690.73 o 17 15 1 7994.57 7032.81 838.39 o 1 17 1 67703.31 66048.70 1031.30 o 3 17 1 4353.20 2269.65 556.60 o 5 17 1 49380.11 49121.36 956.39 o 7 17 1 1016.48 1326.49 308.49 o 9 17 1 64537.77 67327.23 1661.93 o 11 17 1 2596.08 2498.16 556.69 o 13 17 1 743.63 947.72 539.88 o 15 17 1 50.53 108.18 546.40 o 17 17 1 10535.96 10112.11 918.94 o 1 19 1 39820.64 40587.17 747.52 o 3 19 1 21314.53 21845.66 617.80 o 5 19 1 53299.49 59435.43 1290.78 o 7 19 1 324.43 111.33 658.23 o 9 19 1 3914.59 4792.75 637.26 o 11 19 1 59.25 -210.30 475.03 o 13 19 1 6384.53 6240.60 759.33 o 15 19 1 13.43 650.37 1821.95 o 1 21 1 9897.74 9264.83 590.58 o 3 21 1 854.21 -242.97 553.33 o 5 21 1 17721.53 17397.56 651.62 o 7 21 1 25.87 -33.74 663.48 o 9 21 1 7464.97 6153.61 616.13 o 11 21 1 1997.25 2151.05 858.38 o 13 21 1 9659.23 10106.21 870.74 o 1 23 1 12154.89 11937.77 863.71 o 3 23 1 24998.44 25326.12 783.37 o 5 23 1 25486.25 26402.05 1491.76 o 7 23 1 781.87 -401.54 542.39 o 9 23 1 4906.69 6755.03 799.42 o 11 23 1 2.65 97.12 599.76 o 1 25 1 5305.70 6070.41 510.36 o 3 25 1 1120.61 -109.39 1374.42 o 5 25 1 6960.04 5967.63 778.38 o 7 25 1 10.12 9.05 784.60 o 9 25 1 7131.24 12536.46 1406.32 o 1 27 1 2321.13 -315.97 768.86 o 3 27 1 4676.70 3220.49 2090.86 o 5 27 1 886.30 1620.68 1795.68 o 2 0 2 99.80 10493.23 1195.36 o 6 0 2 465131.06 510345.88 9140.62 o 10 0 2 87946.74 95079.53 1877.50 o 14 0 2 56678.69 56222.04 1885.60 o 18 0 2 20580.88 20543.07 833.19 o 0 2 2 614039.31 296176.50 35165.14 o 2 2 2 1050.12 1913.82 130.79 o 4 2 2 12122.34 12678.71 292.43 o 6 2 2 75864.50 77988.45 1059.10 o 8 2 2 55578.41 48911.01 724.55 o 10 2 2 4650.09 4119.27 222.03 o 12 2 2 15448.29 13359.92 930.16 o 14 2 2 60.90 69.15 527.47 o 16 2 2 4370.16 5479.19 361.11 o 18 2 2 10.05 93.98 283.54 o 20 2 2 696.62 1113.21 1137.67 o 22 2 2 244.07 -810.93 810.93 o 2 4 2 38415.01 43134.88 591.55 o 4 4 2 393378.38 415422.22 6091.99 o 6 4 2 235.87 631.59 115.62 o 8 4 2 25808.83 24634.29 659.64 o 10 4 2 7239.33 7383.64 295.05 o 12 4 2 12.47 208.41 240.81 o 14 4 2 51701.37 50758.27 854.07 o 16 4 2 962.82 1806.61 700.79 o 18 4 2 13058.16 16550.14 1203.64 o 20 4 2 728.58 263.22 674.03 o 22 4 2 5216.33 5361.54 1011.21 o 0 6 2 194073.95 182821.81 3687.05 o 2 6 2 43358.07 40021.74 573.20 o 4 6 2 160017.52 167172.23 2173.97 o 6 6 2 4588.86 6017.26 200.58 o 8 6 2 165155.52 167018.25 2214.14 o 10 6 2 8739.21 10760.80 307.82 o 12 6 2 4548.96 4528.83 293.19 o 14 6 2 6.23 211.52 228.01 o 16 6 2 2394.59 2740.38 387.29 o 18 6 2 486.95 -447.60 447.60 o 20 6 2 768.70 943.88 550.48 o 2 8 2 441.17 671.74 112.35 o 4 8 2 10922.08 8935.90 279.48 o 6 8 2 37745.27 37436.36 721.26 o 8 8 2 27848.61 30956.70 986.99 o 10 8 2 739.78 497.04 254.80 o 12 8 2 1187.64 1594.62 256.91 o 14 8 2 28065.20 28209.05 734.58 o 16 8 2 0.13 -278.56 278.56 o 18 8 2 5257.96 4661.92 621.91 o 20 8 2 378.15 -72.61 528.11 o 0 10 2 517853.19 537439.31 9669.44 o 2 10 2 17774.00 17437.69 418.12 o 4 10 2 116495.51 131196.33 1924.11 o 6 10 2 8490.73 8029.01 260.76 o 8 10 2 97569.99 96548.42 1370.81 o 10 10 2 0.51 -95.07 234.09 o 12 10 2 8246.72 9332.86 354.05 o 14 10 2 2017.25 1973.27 700.94 o 16 10 2 1103.05 1561.97 531.50 o 18 10 2 98.18 -428.85 428.85 o 20 10 2 205.86 1141.41 636.68 o 2 12 2 20657.33 18543.33 431.60 o 4 12 2 41080.89 42249.70 681.23 o 6 12 2 116.18 -200.65 200.65 o 8 12 2 664.98 647.97 290.35 o 10 12 2 859.06 711.01 316.48 o 12 12 2 3752.83 3164.82 361.61 o 14 12 2 3066.34 3083.52 562.28 o 16 12 2 165.00 202.63 542.38 o 18 12 2 175.39 -332.38 547.31 o 20 12 2 560.38 -230.63 616.20 o 0 14 2 4199.91 5391.74 990.23 o 2 14 2 159.15 -10.56 445.40 o 4 14 2 79.02 672.04 197.04 o 6 14 2 1286.82 724.33 246.96 o 8 14 2 14004.55 13270.14 450.29 o 10 14 2 109.17 -60.58 376.69 o 12 14 2 8612.83 9320.29 597.57 o 14 14 2 6113.29 6390.37 869.08 o 16 14 2 558.42 1672.27 1126.89 o 18 14 2 170.88 1487.41 695.74 o 2 16 2 2822.97 2197.84 225.29 o 4 16 2 835.33 341.20 529.02 o 6 16 2 786.20 217.00 270.90 o 8 16 2 784.12 647.91 400.86 o 10 16 2 874.54 1022.45 452.53 o 12 16 2 1036.09 1454.56 543.49 o 14 16 2 1723.45 1934.55 614.88 o 16 16 2 3899.33 3041.37 1074.37 o 18 16 2 5280.94 5445.95 1437.82 o 0 18 2 30909.95 35515.46 1925.10 o 2 18 2 819.39 111.43 287.55 o 4 18 2 25239.76 30352.86 721.44 o 6 18 2 3705.13 3135.89 355.28 o 8 18 2 2213.80 940.65 455.07 o 10 18 2 720.04 1139.84 568.72 o 12 18 2 316.77 43.28 510.08 o 14 18 2 1230.60 1915.19 629.62 o 16 18 2 297.62 235.18 1221.67 o 2 20 2 1747.62 1383.87 411.98 o 4 20 2 281.85 377.24 1281.33 o 6 20 2 648.09 947.70 553.53 o 8 20 2 512.70 368.70 450.50 o 10 20 2 6225.68 6030.57 1000.75 o 12 20 2 821.51 -571.08 958.40 o 14 20 2 1059.86 770.48 617.98 o 0 22 2 8997.89 12195.15 948.21 o 2 22 2 1202.92 747.09 750.96 o 4 22 2 8057.74 12179.09 1251.63 o 6 22 2 305.09 -426.00 440.16 o 8 22 2 4093.53 4269.18 669.83 o 10 22 2 6.19 160.86 525.35 o 12 22 2 67.91 -528.57 528.57 o 2 24 2 829.53 -1700.96 1700.96 o 4 24 2 531.55 1273.92 963.65 o 6 24 2 4946.51 2588.59 1032.28 o 8 24 2 446.18 -610.65 610.65 o 10 24 2 6945.14 6342.35 821.89 o 0 26 2 27617.64 30995.02 1634.09 o 2 26 2 354.87 1918.32 1753.52 o 4 26 2 24848.72 24693.54 2261.10 o 6 26 2 1367.01 1245.37 963.68 o 1 1 3 20.97 78.71 40.89 o 3 1 3 40705.53 42084.88 571.57 o 5 1 3 637203.94 715772.94 9751.43 o 7 1 3 2164.52 1191.25 128.19 o 9 1 3 3037.79 3958.39 244.79 o 11 1 3 36034.84 39133.56 648.65 o 13 1 3 3304.37 3788.74 281.27 o 15 1 3 12775.96 14020.23 514.12 o 17 1 3 1580.80 1882.75 329.15 o 19 1 3 161.94 -50.90 600.31 o 21 1 3 1150.84 726.57 586.07 o 1 3 3 199640.05 216328.22 2744.63 o 3 3 3 33403.36 32593.35 461.14 o 5 3 3 192663.75 215904.11 2774.32 o 7 3 3 224772.23 227409.03 2973.55 o 9 3 3 35788.90 35152.53 922.11 o 11 3 3 24698.86 22589.46 462.29 o 13 3 3 906.23 1379.35 228.24 o 15 3 3 434.19 746.77 267.54 o 17 3 3 1863.97 2149.24 595.95 o 19 3 3 836.32 1623.14 415.30 o 21 3 3 37.89 -726.67 726.67 o 1 5 3 290928.03 307394.03 4136.95 o 3 5 3 48929.41 47237.77 658.10 o 5 5 3 238380.00 236836.50 3046.60 o 7 5 3 3218.68 3019.21 187.02 o 9 5 3 33384.68 36929.13 604.08 o 11 5 3 11482.63 14306.88 485.26 o 13 5 3 21157.26 22420.61 495.59 o 15 5 3 18432.60 21053.23 525.69 o 17 5 3 2207.13 1695.30 359.27 o 19 5 3 11.93 -274.32 439.49 o 21 5 3 426.39 612.22 594.50 o 1 7 3 267058.97 251758.75 3229.33 o 3 7 3 11194.75 11178.81 231.47 o 5 7 3 7163.20 7791.03 374.20 o 7 7 3 13701.88 10783.49 457.75 o 9 7 3 43870.26 41832.39 676.96 o 11 7 3 4316.02 5126.21 526.09 o 13 7 3 1092.12 1598.46 364.02 o 15 7 3 3087.68 3370.90 381.89 o 17 7 3 1670.65 1136.58 421.81 o 19 7 3 969.91 2006.20 1648.24 o 21 7 3 73.80 364.55 737.21 o 1 9 3 28150.75 29789.16 820.96 o 3 9 3 135.53 368.61 119.41 o 5 9 3 41003.70 36800.20 622.29 o 7 9 3 502.85 200.30 148.19 o 9 9 3 34719.08 34877.25 608.13 o 11 9 3 129.06 249.23 302.50 o 13 9 3 61881.68 65604.13 1236.02 o 15 9 3 9341.38 10362.93 522.22 o 17 9 3 203.45 3.35 1316.45 o 19 9 3 379.33 495.74 674.02 o 21 9 3 379.07 544.28 753.01 o 1 11 3 188549.41 177203.17 2342.76 o 3 11 3 24278.61 22654.02 422.44 o 5 11 3 145508.97 157581.27 2111.15 o 7 11 3 37363.43 32154.49 569.97 o 9 11 3 110156.65 115863.92 1634.49 o 11 11 3 12525.63 11205.02 590.57 o 13 11 3 2846.67 2520.24 399.03 o 15 11 3 964.89 915.14 702.79 o 17 11 3 1002.85 1431.13 578.62 o 19 11 3 5569.56 6950.15 811.47 o 1 13 3 1863.15 1867.18 187.26 o 3 13 3 54591.56 52666.25 1643.17 o 5 13 3 141562.80 133808.91 1837.76 o 7 13 3 13495.80 13746.90 381.03 o 9 13 3 68203.77 77524.96 1396.30 o 11 13 3 2862.14 2188.72 371.89 o 13 13 3 40687.65 44654.68 988.13 o 15 13 3 5279.26 5314.86 658.41 o 17 13 3 5098.84 5896.33 743.83 o 19 13 3 287.47 543.14 695.54 o 1 15 3 58253.25 59844.14 926.77 o 3 15 3 7021.32 5767.25 269.58 o 5 15 3 95464.07 97793.86 1415.91 o 7 15 3 21625.65 23280.81 620.54 o 9 15 3 100182.78 108254.30 1872.40 o 11 15 3 32.48 -341.27 341.27 o 13 15 3 1744.23 1331.70 549.09 o 15 15 3 7907.12 8304.07 815.67 o 17 15 3 441.79 998.72 647.74 o 1 17 3 15090.02 12417.29 390.89 o 3 17 3 15928.27 16277.50 428.47 o 5 17 3 67488.44 69483.75 1093.71 o 7 17 3 2040.44 2679.71 425.95 o 9 17 3 2774.72 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