#------------------------------------------------------------------------------ #$Date: 2009-12-10 09:06:56 +0200 (Thu, 10 Dec 2009) $ #$Revision: 927 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223703.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_2223703_Fobs loop_ _publ_author_name 'Seredyuk, Maksym' 'Haukka, Matti' 'Pavlenko, Vadim A.' 'Fritsky, Igor O.' _publ_section_title ; catena-Poly[[copper(II)-bis[\m-bis(3,5-dimethyl-1H-pyrazol-4-yl) selenide]] bis(perchlorate)] ; _journal_coeditor_code CV2624 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1396 _journal_volume 65 _journal_year 2009 _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 130.688 _cell_angle_gamma 90.000 _cell_length_a 28.3982 _cell_length_b 7.5865 _cell_length_c 18.5175 _exptl_crystal_F_000 1596.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file cv2624Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 05ms06d in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 533.87 _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 168412.31 134314.33 3769.31 o 6 0 0 119241.94 103452.07 4364.41 o 8 0 0 64011.09 57566.11 1350.14 o 10 0 0 45859.52 46642.72 1029.25 o 12 0 0 6016.60 5666.74 232.15 o 14 0 0 109060.89 123056.61 2310.75 o 16 0 0 1151.51 932.67 202.37 o 18 0 0 4433.21 3964.12 240.15 o 20 0 0 6583.12 7532.76 394.10 o 22 0 0 7134.10 7911.97 481.37 o 24 0 0 629.79 177.26 377.84 o 26 0 0 9975.80 9887.75 1290.51 o 1 1 0 50113.50 47825.82 1138.57 o 3 1 0 9586.70 11100.61 243.79 o 5 1 0 3428.97 2776.78 85.59 o 7 1 0 3228.49 3661.59 108.91 o 9 1 0 12465.65 12296.28 220.02 o 11 1 0 4032.19 2944.29 156.31 o 13 1 0 5863.26 5154.85 189.42 o 15 1 0 2656.16 2857.63 148.46 o 17 1 0 14106.06 16081.43 395.71 o 19 1 0 20173.05 21615.48 520.31 o 21 1 0 1025.86 1025.48 178.66 o 23 1 0 842.12 808.72 315.78 o 25 1 0 4851.03 5030.24 527.39 o 27 1 0 4194.39 4527.39 556.23 o 0 2 0 27455.14 25219.35 676.39 o 2 2 0 15878.81 14067.91 289.15 o 4 2 0 1790.63 2202.34 98.61 o 6 2 0 28055.80 30509.72 711.20 o 8 2 0 10309.40 11556.42 267.16 o 10 2 0 17162.81 15622.61 372.16 o 12 2 0 6875.54 6725.46 203.91 o 14 2 0 2433.75 2718.46 198.06 o 16 2 0 61285.45 59116.63 1007.12 o 18 2 0 2621.51 2044.96 188.22 o 20 2 0 5533.63 5290.11 371.68 o 22 2 0 9119.36 9873.44 535.43 o 24 2 0 7915.30 8117.75 638.86 o 26 2 0 715.95 1074.43 347.42 o 1 3 0 2688.49 2968.42 118.65 o 3 3 0 23387.59 23487.21 474.59 o 5 3 0 28002.27 30002.15 712.70 o 7 3 0 3052.02 3340.51 195.45 o 9 3 0 42.06 0.00 114.06 o 11 3 0 23971.08 26048.05 540.52 o 13 3 0 4115.23 4060.81 228.05 o 15 3 0 592.21 474.43 144.92 o 17 3 0 4427.00 4371.45 293.23 o 19 3 0 5854.43 5736.09 348.98 o 21 3 0 1581.14 1664.02 409.47 o 23 3 0 28.67 0.00 317.96 o 25 3 0 1007.90 500.25 461.94 o 0 4 0 78824.74 70346.66 1751.55 o 2 4 0 5028.46 4399.11 180.42 o 4 4 0 9077.12 8726.81 260.38 o 6 4 0 63490.17 69501.73 2101.30 o 8 4 0 28336.91 31617.13 775.54 o 10 4 0 22089.00 25257.88 559.31 o 12 4 0 12058.88 12837.75 350.31 o 14 4 0 33861.30 36814.99 879.69 o 16 4 0 2700.80 2529.67 207.23 o 18 4 0 629.10 584.41 192.60 o 20 4 0 20542.35 19091.56 966.93 o 22 4 0 69.04 223.40 383.68 o 24 4 0 2064.44 1710.85 461.89 o 1 5 0 33.31 0.00 114.17 o 3 5 0 5439.09 5310.24 232.30 o 5 5 0 9871.40 9746.04 434.07 o 7 5 0 243.80 86.85 137.78 o 9 5 0 6801.83 6700.82 288.88 o 11 5 0 11075.73 10991.27 355.02 o 13 5 0 13576.66 13136.17 380.21 o 15 5 0 1044.64 940.11 179.48 o 17 5 0 1.71 254.15 195.38 o 19 5 0 9556.56 9421.35 516.83 o 21 5 0 2908.19 2950.72 408.08 o 23 5 0 983.89 1405.77 1036.56 o 0 6 0 569.38 330.00 184.22 o 2 6 0 3786.46 3540.21 249.71 o 4 6 0 4226.41 4146.35 220.36 o 6 6 0 516.62 329.26 173.84 o 8 6 0 27.01 158.00 176.10 o 10 6 0 3254.42 3400.26 271.44 o 12 6 0 14.33 67.78 177.88 o 14 6 0 212.51 339.78 189.96 o 16 6 0 12201.97 13097.69 749.45 o 18 6 0 61.18 0.00 209.45 o 20 6 0 762.80 997.30 405.78 o 22 6 0 5128.71 4756.07 859.20 o 1 7 0 51.07 167.97 147.63 o 3 7 0 23912.56 25976.14 712.16 o 5 7 0 1730.54 1295.76 205.41 o 7 7 0 5690.18 6102.47 336.00 o 9 7 0 1091.31 662.33 240.54 o 11 7 0 4692.36 5604.02 467.67 o 13 7 0 295.40 22.26 398.98 o 15 7 0 1197.22 794.99 239.35 o 17 7 0 947.28 855.37 353.95 o 19 7 0 60.18 93.41 420.25 o 0 8 0 29481.66 30349.51 1604.36 o 2 8 0 75.54 0.00 299.27 o 4 8 0 5119.02 5428.44 388.09 o 6 8 0 11199.65 12321.22 603.46 o 8 8 0 2710.65 3458.93 412.72 o 10 8 0 5321.83 5291.44 567.42 o 12 8 0 732.18 0.00 461.26 o 14 8 0 9340.61 8653.38 774.99 o 16 8 0 470.14 1143.85 476.92 o 1 9 0 292.13 454.31 252.50 o 3 9 0 1170.29 869.77 457.25 o 5 9 0 614.57 470.99 397.60 o 7 9 0 434.11 585.97 401.63 o 9 9 0 653.80 363.37 411.84 o 11 9 0 203.23 107.67 381.87 o -27 1 1 322.79 1000.68 538.32 o -25 1 1 6544.72 7446.08 560.76 o -23 1 1 8133.56 8476.62 442.90 o -21 1 1 2314.51 2626.26 218.35 o -19 1 1 7151.12 7853.16 260.40 o -17 1 1 4393.52 4696.36 182.09 o -15 1 1 14065.75 13635.42 326.49 o -13 1 1 21142.15 20494.96 374.35 o -11 1 1 3951.64 3691.93 125.23 o -9 1 1 73559.86 74481.55 1483.51 o -7 1 1 12208.68 14379.60 296.26 o -5 1 1 2144.55 2837.07 90.97 o -3 1 1 78858.16 75547.85 4774.93 o -1 1 1 1548.53 1201.67 66.34 o 1 1 1 85820.58 82056.11 6867.40 o 3 1 1 1047.68 1415.12 71.72 o 5 1 1 14142.86 14672.64 514.44 o 7 1 1 61198.14 65494.10 1674.69 o 9 1 1 1823.91 1887.96 122.12 o 11 1 1 17347.59 16619.33 602.53 o 13 1 1 12883.93 12157.73 302.76 o 15 1 1 7632.67 8371.59 260.74 o 17 1 1 5256.65 5459.73 241.39 o 19 1 1 1958.90 2158.57 229.94 o 21 1 1 9003.45 9716.14 438.67 o 23 1 1 5640.79 5762.33 418.11 o 25 1 1 318.65 153.04 325.98 o -28 2 1 105.65 393.28 514.35 o -26 2 1 544.02 113.01 287.64 o -24 2 1 131.04 127.50 287.34 o -22 2 1 300.38 485.54 246.54 o -20 2 1 989.75 944.74 217.47 o -18 2 1 698.82 837.15 153.85 o -16 2 1 1332.03 1602.17 237.52 o -14 2 1 1025.98 1237.60 141.28 o -12 2 1 3924.39 4677.96 171.95 o -10 2 1 1106.84 1124.71 118.66 o -8 2 1 6398.50 6349.21 169.81 o -6 2 1 829.51 831.34 99.24 o -4 2 1 14632.63 14934.90 366.83 o -2 2 1 1413.04 1531.19 87.26 o 0 2 1 974.38 1135.72 78.75 o 2 2 1 16084.35 16383.64 498.62 o 4 2 1 766.65 1039.57 98.83 o 6 2 1 5262.72 4853.52 256.97 o 8 2 1 1005.43 934.28 120.49 o 10 2 1 6801.69 8100.14 211.35 o 12 2 1 470.83 508.16 99.57 o 14 2 1 625.61 606.50 135.35 o 16 2 1 694.69 498.66 167.10 o 18 2 1 1863.82 1625.08 178.47 o 20 2 1 586.08 812.69 192.15 o 22 2 1 201.60 21.45 255.76 o 24 2 1 296.87 445.86 439.75 o 26 2 1 183.94 272.15 313.97 o -27 3 1 403.60 0.00 330.51 o -25 3 1 2307.54 2082.08 427.02 o -23 3 1 6879.58 6479.25 829.72 o -21 3 1 1993.02 1909.24 302.96 o -19 3 1 16118.21 16137.76 502.24 o -17 3 1 6206.29 5899.57 271.00 o -15 3 1 22432.31 21775.97 548.31 o -13 3 1 11115.06 11566.71 370.47 o -11 3 1 2025.06 2223.40 138.63 o -9 3 1 29410.57 30968.22 779.86 o -7 3 1 5722.76 5747.90 199.73 o -5 3 1 27623.39 28429.26 665.11 o -3 3 1 47501.11 42823.33 796.45 o -1 3 1 5689.81 4283.49 146.45 o 1 3 1 31327.92 29897.96 594.12 o 3 3 1 33834.62 36658.50 1193.68 o 5 3 1 7810.89 8357.92 243.28 o 7 3 1 33969.16 35229.70 689.99 o 9 3 1 934.22 815.52 145.94 o 11 3 1 18933.11 19128.88 669.28 o 13 3 1 17710.44 18385.51 478.11 o 15 3 1 3739.55 3597.66 247.25 o 17 3 1 19691.68 19694.73 596.30 o 19 3 1 1247.19 833.83 258.44 o 21 3 1 6456.36 5883.92 768.41 o 23 3 1 2802.27 3057.43 543.41 o 25 3 1 868.02 328.98 449.88 o -24 4 1 303.20 404.30 306.17 o -22 4 1 2293.62 2214.95 367.60 o -20 4 1 558.86 579.37 281.93 o -18 4 1 2002.44 1639.56 210.31 o -16 4 1 1547.04 1626.94 179.37 o -14 4 1 273.44 755.13 134.43 o -12 4 1 2089.99 2466.56 162.63 o -10 4 1 974.96 1151.19 147.64 o -8 4 1 3451.68 4075.37 210.36 o -6 4 1 3034.17 3034.36 413.05 o -4 4 1 977.34 854.02 107.05 o -2 4 1 3596.91 4238.26 175.01 o 0 4 1 2066.96 2285.44 95.30 o 2 4 1 1394.59 1210.02 124.01 o 4 4 1 6543.11 6984.06 189.95 o 6 4 1 3018.73 3343.25 191.14 o 8 4 1 499.17 458.14 124.39 o 10 4 1 4262.32 4324.89 264.14 o 12 4 1 232.82 551.12 136.56 o 14 4 1 732.83 589.01 203.48 o 16 4 1 3947.91 3798.28 275.39 o 18 4 1 971.27 646.48 272.00 o 20 4 1 1049.21 701.08 276.86 o 22 4 1 648.39 753.55 409.43 o 24 4 1 745.75 318.26 390.08 o -25 5 1 1096.67 1406.95 634.70 o -23 5 1 4227.51 4333.10 407.95 o -21 5 1 918.55 1093.89 280.69 o -19 5 1 9673.48 9803.39 474.61 o -17 5 1 2642.40 2327.86 220.52 o -15 5 1 7662.30 7767.20 324.37 o -13 5 1 11995.40 12787.09 501.73 o -11 5 1 306.96 509.70 146.58 o -9 5 1 14389.18 14491.35 408.66 o -7 5 1 1837.79 1596.73 208.45 o -5 5 1 10908.74 11446.96 336.61 o -3 5 1 8005.32 6917.64 256.83 o -1 5 1 823.29 735.58 121.85 o 1 5 1 16563.89 15785.81 299.13 o 3 5 1 6298.01 6576.76 237.30 o 5 5 1 967.75 907.38 162.56 o 7 5 1 17652.99 17431.11 494.50 o 9 5 1 143.75 0.00 149.81 o 11 5 1 6007.46 6093.09 285.60 o 13 5 1 14812.51 15221.18 500.44 o 15 5 1 4252.55 4361.09 333.27 o 17 5 1 7428.16 7772.54 462.42 o 19 5 1 1811.88 1086.03 493.94 o 21 5 1 5383.27 5119.95 726.58 o 23 5 1 760.50 955.68 497.75 o -22 6 1 927.34 935.04 534.41 o -20 6 1 1386.04 1178.92 502.67 o -18 6 1 2970.16 2235.74 301.33 o -16 6 1 1252.57 951.17 216.99 o -14 6 1 1245.78 1333.70 183.31 o -12 6 1 4430.95 4133.72 269.56 o -10 6 1 106.78 0.00 152.59 o -8 6 1 1583.05 1780.84 239.01 o -6 6 1 5175.85 4907.93 392.82 o -4 6 1 1761.77 1863.50 184.13 o -2 6 1 1229.42 1282.61 161.92 o 0 6 1 2543.79 2444.64 216.81 o 2 6 1 834.15 703.70 130.04 o 4 6 1 2571.93 2600.05 225.46 o 6 6 1 3361.75 3787.84 261.63 o 8 6 1 119.57 10.18 166.75 o 10 6 1 2125.05 1944.33 221.88 o 12 6 1 944.18 1118.16 331.82 o 14 6 1 2555.94 2919.40 290.61 o 16 6 1 1637.99 1502.85 285.26 o 18 6 1 695.32 360.85 278.89 o 20 6 1 1848.84 958.56 522.36 o -19 7 1 2097.67 2816.56 598.76 o -17 7 1 2173.97 2079.41 520.90 o -15 7 1 5841.72 5506.51 539.94 o -13 7 1 3821.77 3806.15 365.48 o -11 7 1 810.34 1552.83 282.13 o -9 7 1 13391.23 12558.76 584.94 o -7 7 1 6857.30 7374.64 424.27 o -5 7 1 4156.43 4661.18 162.38 o -3 7 1 20198.09 21507.06 627.52 o -1 7 1 671.03 632.59 192.09 o 1 7 1 12864.92 13130.54 402.93 o 3 7 1 8971.72 10069.41 377.79 o 5 7 1 10259.01 9788.71 392.54 o 7 7 1 12016.35 12193.30 478.79 o 9 7 1 377.50 785.89 246.62 o 11 7 1 7672.50 8401.35 581.97 o 13 7 1 2755.47 1830.35 429.07 o 15 7 1 1170.14 1265.68 308.50 o 17 7 1 3601.36 3906.46 573.46 o -16 8 1 1648.89 1410.66 488.99 o -14 8 1 2199.42 2289.71 474.74 o -12 8 1 1210.85 1115.07 460.19 o -10 8 1 1978.45 1666.63 406.99 o -8 8 1 1272.72 1328.62 359.37 o -6 8 1 5376.25 5179.79 424.81 o -4 8 1 702.77 672.98 192.38 o -2 8 1 3056.21 3777.54 302.96 o 0 8 1 1444.75 1585.36 220.37 o 2 8 1 602.16 369.75 200.46 o 4 8 1 9760.05 10436.52 523.89 o 6 8 1 816.34 1379.75 328.79 o 8 8 1 1052.56 1211.53 391.89 o 10 8 1 1925.20 1245.24 549.47 o 12 8 1 1734.37 1548.00 470.46 o 14 8 1 811.69 771.65 541.95 o -11 9 1 988.47 647.18 406.30 o -9 9 1 1952.81 2186.13 491.71 o -7 9 1 1636.48 1335.68 428.69 o -5 9 1 2196.01 2183.93 471.84 o -3 9 1 3435.94 3516.15 479.78 o -1 9 1 472.55 18.79 230.23 o 1 9 1 4909.01 5697.37 585.21 o 3 9 1 1381.17 1817.63 447.99 o 5 9 1 878.59 1245.23 520.24 o 7 9 1 2599.41 2511.15 511.49 o 9 9 1 533.97 1005.84 424.44 o -28 0 2 2852.54 3006.27 849.46 o -26 0 2 5854.13 6054.77 569.36 o -24 0 2 13571.59 15945.03 875.42 o -22 0 2 6791.08 6643.01 410.49 o -20 0 2 1775.33 2090.76 285.71 o -18 0 2 63775.82 69916.31 1671.60 o -16 0 2 1747.87 1845.37 234.36 o -14 0 2 644.94 208.13 133.09 o -12 0 2 27799.62 26876.67 677.32 o -10 0 2 1844.56 1511.17 111.97 o -8 0 2 5677.92 4535.69 293.94 o -6 0 2 2453.78 3099.75 289.47 o -4 0 2 36210.27 37087.87 1388.40 o 0 0 2 56777.80 43963.55 1663.66 o 2 0 2 1412.37 2128.45 243.70 o 4 0 2 12107.66 10009.59 593.90 o 8 0 2 39315.46 35409.39 1142.08 o 10 0 2 691.37 287.24 139.13 o 12 0 2 876.15 1005.76 193.94 o 14 0 2 66834.67 71559.63 1528.44 o 16 0 2 3197.09 3120.26 269.84 o 18 0 2 8386.87 7597.22 472.55 o 20 0 2 12730.03 15456.68 1223.14 o 22 0 2 8941.03 9558.17 728.07 o 24 0 2 2281.29 3157.41 488.28 o -29 1 2 1527.00 1865.70 463.15 o -27 1 2 1765.15 2404.89 484.91 o -25 1 2 118.84 405.12 343.17 o -23 1 2 899.46 928.03 186.93 o -21 1 2 7390.30 7980.42 286.09 o -19 1 2 12002.15 13188.48 345.32 o -17 1 2 814.83 464.86 141.30 o -15 1 2 1134.59 882.56 115.63 o -13 1 2 18779.71 17611.68 326.73 o -11 1 2 15525.02 13581.19 356.82 o -9 1 2 1367.97 1360.92 138.52 o -7 1 2 10465.79 9015.46 367.01 o -5 1 2 110851.71 120789.07 2342.39 o -1 1 2 3735.96 2502.53 175.80 o 1 1 2 84636.20 91904.34 6912.69 o 3 1 2 21364.32 16868.93 747.12 o 5 1 2 648.97 455.13 71.74 o 7 1 2 9255.74 9448.34 345.35 o 9 1 2 17195.66 15505.90 441.25 o 11 1 2 2456.04 1724.17 147.24 o 13 1 2 720.11 485.21 145.68 o 15 1 2 7702.44 8631.38 292.72 o 17 1 2 8289.56 8449.25 411.21 o 19 1 2 1491.89 1313.79 196.07 o 21 1 2 78.13 298.22 246.08 o 23 1 2 1434.83 1573.75 320.46 o 25 1 2 1988.40 2075.95 364.98 o -28 2 2 7037.55 7246.96 763.51 o -26 2 2 484.71 666.04 385.12 o -24 2 2 109.02 200.43 303.91 o -22 2 2 15096.08 14873.07 464.74 o -20 2 2 277.94 409.84 166.27 o -18 2 2 322.25 305.04 131.67 o -16 2 2 54163.34 55229.14 1013.64 o -14 2 2 11185.02 11378.00 327.62 o -12 2 2 24362.25 25749.84 626.13 o -10 2 2 24080.03 25465.73 803.63 o -8 2 2 63744.96 65579.38 1181.45 o -6 2 2 26725.37 27578.56 627.25 o -4 2 2 12279.02 9806.72 242.79 o -2 2 2 285021.38 265077.78 5715.35 o 0 2 2 26767.35 21430.20 412.42 o 2 2 2 36939.58 36142.79 649.27 o 4 2 2 43971.05 47680.56 1419.43 o 6 2 2 31151.22 30361.14 1297.93 o 8 2 2 13958.10 15969.01 509.61 o 10 2 2 7343.16 7851.36 216.43 o 12 2 2 49184.55 51877.57 837.59 o 14 2 2 304.40 40.29 128.13 o 16 2 2 233.18 137.26 134.01 o 18 2 2 12998.72 12823.57 482.10 o 20 2 2 216.49 311.87 273.90 o 22 2 2 365.03 124.20 311.04 o 24 2 2 6965.26 7113.37 756.85 o -27 3 2 3294.48 3203.01 505.30 o -25 3 2 147.55 227.51 334.73 o -23 3 2 221.59 481.16 287.89 o -21 3 2 10332.82 10881.44 567.57 o -19 3 2 6263.42 6335.85 325.73 o -17 3 2 5.51 68.36 174.15 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