#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013104.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_2013104_Fobs loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Gaponik, Pavel N.' 'Degtyarik, Michail M.' 'Matulis, Vadim E.' 'Matulis, Vitaly E.' 'Ivashkevich, Ludmila S.' _publ_section_title ; catena-Poly[[tetrakis(2-allyltetrazole-\kN^4^)-tetra-\m-chloro-tricopper(II)]-di-\m-chloro] ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m90 _journal_page_last m92 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.578 _cell_angle_gamma 90.000 _cell_length_a 9.7204 _cell_length_b 23.4950 _cell_length_c 14.5409 _exptl_crystal_F_000 1684.00 _reflns_d_resolution_high 0.7680 _[local]_cod_data_source_file av1129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mik4 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 443.13 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 5.64 37.86 3.19 o 2 0 0 93885.20 105554.38 1587.38 o 3 0 0 33.25 78.44 7.96 o 4 0 0 82.40 63.58 8.34 o 5 0 0 43.64 59.16 10.58 o 6 0 0 24862.11 23884.83 54.67 o 7 0 0 12.50 27.49 15.59 o 8 0 0 45.43 116.50 19.81 o 9 0 0 634.36 713.81 32.60 o 10 0 0 727.38 802.07 35.87 o 11 0 0 195.89 189.64 29.05 o 12 0 0 1727.41 1796.49 57.20 o 1 1 0 135.40 123.82 3.83 o 2 1 0 1981.70 2024.20 37.24 o 3 1 0 4519.05 4272.27 68.84 o 4 1 0 1731.12 1689.56 32.70 o 5 1 0 9860.29 9794.04 149.27 o 6 1 0 402.14 409.01 19.89 o 7 1 0 132.76 133.28 18.35 o 8 1 0 1958.67 1917.34 44.02 o 9 1 0 6183.00 6064.23 120.97 o 10 1 0 9.18 -4.27 20.40 o 11 1 0 573.22 565.61 35.65 o 12 1 0 0.61 21.87 25.65 o 0 2 0 350.74 420.43 8.88 o 1 2 0 12888.22 14237.27 99.65 o 2 2 0 417.49 464.77 11.82 o 3 2 0 1947.49 1895.67 33.59 o 4 2 0 124.28 134.42 9.66 o 5 2 0 1433.03 1566.52 32.08 o 6 2 0 93.06 102.84 15.35 o 7 2 0 2147.21 2266.83 48.48 o 8 2 0 345.25 342.01 24.12 o 9 2 0 769.73 793.33 32.54 o 10 2 0 5.58 -1.30 19.41 o 11 2 0 177.82 156.55 29.64 o 12 2 0 19.60 59.82 31.15 o 1 3 0 0.28 2.74 3.09 o 2 3 0 27415.53 29361.41 204.32 o 3 3 0 1923.47 1664.49 30.59 o 4 3 0 3801.79 3631.78 70.04 o 5 3 0 3276.07 3072.73 56.37 o 6 3 0 753.98 812.85 24.39 o 7 3 0 1219.84 1369.27 34.99 o 8 3 0 9266.98 9369.90 164.27 o 9 3 0 1584.55 1782.98 43.93 o 10 3 0 118.22 106.99 22.56 o 11 3 0 504.61 558.38 35.01 o 12 3 0 1.14 63.01 29.36 o 0 4 0 66577.88 68276.44 943.40 o 1 4 0 364.73 345.40 9.81 o 2 4 0 6340.18 6953.26 115.19 o 3 4 0 3.33 8.69 6.85 o 4 4 0 10160.35 10875.13 180.70 o 5 4 0 3.68 30.32 9.94 o 6 4 0 19551.04 20249.34 306.27 o 7 4 0 67.54 81.32 16.77 o 8 4 0 130.79 181.49 20.71 o 9 4 0 43.10 48.98 20.15 o 10 4 0 104.88 111.24 21.68 o 11 4 0 41.59 95.84 22.98 o 1 5 0 2326.04 2531.18 40.91 o 2 5 0 16626.23 17263.92 175.84 o 3 5 0 1932.93 1906.32 35.30 o 4 5 0 169.54 168.92 10.96 o 5 5 0 6296.36 6154.87 112.92 o 6 5 0 1473.57 1659.31 36.54 o 7 5 0 8.51 33.65 15.00 o 8 5 0 6210.90 6396.16 109.15 o 9 5 0 1527.30 1525.26 44.14 o 10 5 0 783.96 818.49 36.41 o 11 5 0 489.45 483.59 33.76 o 0 6 0 1659.67 1689.54 32.03 o 1 6 0 54408.78 58888.64 305.21 o 2 6 0 1.68 5.62 6.49 o 3 6 0 57.18 36.89 7.61 o 4 6 0 243.03 211.55 12.59 o 5 6 0 1727.12 1689.76 35.37 o 6 6 0 16.90 14.15 13.11 o 7 6 0 856.15 849.41 29.33 o 8 6 0 168.45 205.94 23.17 o 9 6 0 2973.57 3206.38 67.63 o 10 6 0 257.60 266.60 27.68 o 11 6 0 474.75 455.64 34.94 o 1 7 0 8700.99 9546.22 133.78 o 2 7 0 26504.85 26887.32 237.24 o 3 7 0 1055.35 952.44 21.05 o 4 7 0 5500.22 5496.34 102.86 o 5 7 0 6013.28 5725.04 106.34 o 6 7 0 456.65 417.14 20.63 o 7 7 0 435.30 457.16 28.42 o 8 7 0 10616.90 10764.98 205.22 o 9 7 0 200.47 176.86 23.55 o 10 7 0 2165.06 2094.60 53.82 o 11 7 0 246.33 297.56 32.69 o 0 8 0 933.10 1018.52 21.98 o 1 8 0 2944.67 2774.99 46.50 o 2 8 0 834.38 921.69 20.88 o 3 8 0 0.36 15.42 7.89 o 4 8 0 416.37 356.73 15.76 o 5 8 0 52.24 52.29 12.59 o 6 8 0 3.25 -0.09 13.58 o 7 8 0 261.68 244.95 21.54 o 8 8 0 823.47 890.97 32.70 o 9 8 0 110.23 149.15 23.24 o 10 8 0 1528.91 1598.57 47.91 o 11 8 0 0.22 -32.99 32.99 o 1 9 0 26637.35 26996.38 244.89 o 2 9 0 10201.99 10440.72 169.34 o 3 9 0 1641.97 1866.42 35.92 o 4 9 0 3463.61 3534.49 64.13 o 5 9 0 3947.22 3853.89 68.44 o 6 9 0 1704.76 1794.20 40.96 o 7 9 0 8193.44 8624.98 158.89 o 8 9 0 1532.95 1521.36 40.17 o 9 9 0 55.01 15.28 19.65 o 10 9 0 380.27 383.55 30.71 o 11 9 0 433.64 443.27 35.13 o 0 10 0 2022.69 1960.08 33.99 o 1 10 0 6212.41 6383.87 113.65 o 2 10 0 1397.89 1380.63 27.23 o 3 10 0 10.09 21.40 10.89 o 4 10 0 2250.62 2176.95 44.29 o 5 10 0 407.34 512.69 21.85 o 6 10 0 19.16 33.56 16.13 o 7 10 0 734.45 662.64 29.91 o 8 10 0 1.40 11.86 17.90 o 9 10 0 963.04 1013.31 38.28 o 10 10 0 485.26 486.21 32.65 o 11 10 0 32.16 43.60 24.80 o 1 11 0 8423.68 8734.03 135.21 o 2 11 0 2075.04 1483.87 30.99 o 3 11 0 318.53 349.24 15.99 o 4 11 0 2372.97 2591.02 48.05 o 5 11 0 606.77 577.48 23.70 o 6 11 0 30.09 31.88 16.30 o 7 11 0 2341.00 2389.39 52.49 o 8 11 0 2906.62 2954.92 61.62 o 9 11 0 525.36 479.78 30.55 o 10 11 0 1574.34 1573.15 54.13 o 11 11 0 55.43 79.02 28.29 o 0 12 0 22168.62 21634.76 28.97 o 1 12 0 0.14 -0.40 8.50 o 2 12 0 16487.59 16428.54 249.95 o 3 12 0 0.60 15.45 10.56 o 4 12 0 3035.76 3053.90 58.00 o 5 12 0 1248.60 1355.11 35.11 o 6 12 0 357.97 436.55 24.36 o 7 12 0 25.58 12.80 19.27 o 8 12 0 3536.25 3635.96 71.54 o 9 12 0 15.08 26.38 20.40 o 10 12 0 3006.72 3041.69 67.73 o 11 12 0 0.05 -14.97 24.66 o 1 13 0 42490.75 44037.21 390.61 o 2 13 0 30.04 40.22 10.82 o 3 13 0 6489.04 7004.95 134.43 o 4 13 0 249.70 257.22 17.98 o 5 13 0 5300.72 5289.84 95.03 o 6 13 0 71.07 67.17 17.38 o 7 13 0 8066.06 8075.43 149.79 o 8 13 0 379.58 375.52 26.83 o 9 13 0 1047.38 1001.69 39.77 o 10 13 0 6.12 28.79 24.09 o 0 14 0 7937.94 7925.20 154.28 o 1 14 0 8096.63 8221.31 160.69 o 2 14 0 2518.22 2573.85 48.30 o 3 14 0 825.97 909.54 26.71 o 4 14 0 1748.27 1756.17 39.19 o 5 14 0 1161.55 1059.57 32.36 o 6 14 0 329.55 321.52 23.43 o 7 14 0 4031.53 4012.46 76.37 o 8 14 0 1112.45 1064.34 39.16 o 9 14 0 1.33 -3.61 21.07 o 10 14 0 527.38 552.03 35.69 o 1 15 0 1297.91 1314.70 31.64 o 2 15 0 165.52 145.33 15.59 o 3 15 0 63.88 50.07 14.64 o 4 15 0 216.17 197.59 19.42 o 5 15 0 1.14 -7.18 15.99 o 6 15 0 765.67 687.76 29.11 o 7 15 0 1359.00 1313.30 40.59 o 8 15 0 1801.91 1881.93 50.55 o 9 15 0 9.81 16.06 20.78 o 10 15 0 28.20 28.48 28.93 o 0 16 0 8520.89 8852.38 150.02 o 1 16 0 2956.02 3002.03 57.88 o 2 16 0 16882.70 16898.93 284.02 o 3 16 0 465.31 483.57 23.27 o 4 16 0 3108.11 3146.40 62.50 o 5 16 0 5.65 12.04 15.78 o 6 16 0 863.30 818.28 32.21 o 7 16 0 636.53 631.84 32.32 o 8 16 0 45.12 92.44 23.07 o 9 16 0 9.27 26.95 21.73 o 10 16 0 888.83 992.70 46.12 o 1 17 0 20.42 28.51 13.86 o 2 17 0 818.37 774.85 27.11 o 3 17 0 1228.56 1187.91 32.62 o 4 17 0 76.53 105.41 18.61 o 5 17 0 78.51 38.14 16.84 o 6 17 0 14.41 34.34 17.93 o 7 17 0 4732.33 4724.21 87.74 o 8 17 0 165.91 169.28 24.78 o 9 17 0 74.17 39.30 23.57 o 10 17 0 9.73 25.20 26.40 o 0 18 0 12.95 60.65 16.65 o 1 18 0 11853.69 12070.31 215.45 o 2 18 0 3481.94 3575.45 70.43 o 3 18 0 300.65 319.60 22.82 o 4 18 0 118.14 131.79 19.39 o 5 18 0 670.18 671.59 29.51 o 6 18 0 27.36 29.97 19.13 o 7 18 0 2428.05 2736.79 61.83 o 8 18 0 465.87 442.27 31.91 o 9 18 0 231.84 339.55 32.24 o 1 19 0 0.14 7.23 16.46 o 2 19 0 6719.73 6769.09 132.32 o 3 19 0 236.63 198.91 21.09 o 4 19 0 15.93 26.40 16.15 o 5 19 0 116.91 102.34 20.31 o 6 19 0 409.02 470.63 29.41 o 7 19 0 229.49 203.22 25.93 o 8 19 0 2247.22 2266.62 56.94 o 9 19 0 123.39 101.60 27.56 o 0 20 0 6572.58 6636.65 130.14 o 1 20 0 2793.83 2701.93 56.87 o 2 20 0 6124.77 6184.22 112.28 o 3 20 0 41.09 34.98 17.05 o 4 20 0 115.59 133.96 20.43 o 5 20 0 43.84 72.81 18.63 o 6 20 0 704.15 771.53 35.46 o 7 20 0 141.23 147.76 24.63 o 8 20 0 322.52 416.53 32.43 o 9 20 0 0.04 27.06 25.74 o 1 21 0 1347.73 1419.96 38.44 o 2 21 0 104.87 93.48 19.84 o 3 21 0 3552.40 3197.74 66.81 o 4 21 0 1.24 24.77 18.09 o 5 21 0 522.31 526.40 31.82 o 6 21 0 28.26 24.23 20.43 o 7 21 0 152.73 126.57 24.30 o 8 21 0 0.92 -4.77 28.41 o 0 22 0 319.77 309.63 22.37 o 1 22 0 1438.98 1496.75 38.42 o 2 22 0 342.00 325.01 24.12 o 3 22 0 1023.69 989.31 35.38 o 4 22 0 330.47 355.15 26.01 o 5 22 0 1185.00 1090.51 39.78 o 6 22 0 790.69 906.73 38.99 o 7 22 0 3.16 17.97 23.40 o 8 22 0 247.50 213.90 37.86 o 1 23 0 513.50 533.25 28.04 o 2 23 0 183.37 180.12 22.01 o 3 23 0 118.08 123.85 22.91 o 4 23 0 116.14 68.85 20.90 o 5 23 0 52.13 49.01 22.77 o 6 23 0 491.69 379.01 31.14 o 7 23 0 48.10 40.98 30.96 o 0 24 0 3288.93 3491.61 67.66 o 1 24 0 536.20 553.36 28.61 o 2 24 0 427.32 466.27 29.58 o 3 24 0 68.93 50.61 21.44 o 4 24 0 174.43 227.54 26.76 o 5 24 0 2.09 -7.32 23.62 o 6 24 0 590.00 584.25 35.72 o 7 24 0 127.91 50.47 35.36 o 1 25 0 264.62 297.38 25.70 o 2 25 0 2.86 -13.15 19.84 o 3 25 0 6418.91 6376.38 114.96 o 4 25 0 7.88 -22.60 22.60 o 5 25 0 137.42 100.94 24.47 o 6 25 0 36.48 30.21 25.81 o 0 26 0 3487.94 3442.33 72.04 o 1 26 0 107.69 97.19 21.33 o 2 26 0 123.95 142.51 24.07 o 3 26 0 2.79 -14.38 19.77 o 4 26 0 187.39 259.36 26.34 o 5 26 0 407.75 357.35 32.60 o 6 26 0 575.67 618.73 39.52 o 1 27 0 0.83 12.66 21.28 o 2 27 0 477.54 433.84 31.32 o 3 27 0 9.68 42.06 23.99 o 4 27 0 16.24 20.43 22.15 o 5 27 0 0.11 17.05 23.43 o 0 28 0 1064.80 1010.71 40.20 o 1 28 0 482.74 483.44 32.34 o 2 28 0 2.27 7.58 21.04 o 3 28 0 152.01 127.99 25.98 o 4 28 0 37.42 4.75 24.25 o 1 29 0 441.12 361.02 31.56 o 2 29 0 2.96 22.25 24.44 o 3 29 0 933.97 900.22 42.15 o 0 30 0 378.59 373.74 32.74 o 1 30 0 521.92 507.75 36.21 o 2 30 0 11.86 29.28 28.32 o -12 1 1 65.39 53.80 26.81 o -11 1 1 572.15 584.09 34.47 o -10 1 1 13.11 66.83 21.68 o -9 1 1 6090.74 6146.11 112.32 o -8 1 1 1256.88 1151.09 34.06 o -7 1 1 2448.04 2382.10 49.53 o -6 1 1 2677.17 2872.64 56.31 o -5 1 1 6484.56 6839.74 111.96 o -4 1 1 2047.04 1828.29 36.79 o -3 1 1 446.27 376.66 11.18 o -2 1 1 2356.99 2425.46 45.42 o -1 1 1 1294.69 1264.73 24.25 o 0 1 1 54.81 21.71 2.18 o 1 1 1 256.00 281.19 6.86 o 2 1 1 1329.28 1418.03 27.15 o 3 1 1 17183.37 16952.25 192.77 o 4 1 1 640.68 639.90 17.04 o 5 1 1 3272.35 3331.11 59.40 o 6 1 1 155.07 197.20 16.98 o 7 1 1 77.63 80.80 17.12 o 8 1 1 3348.07 3447.13 67.80 o 9 1 1 2314.93 2345.67 55.18 o 10 1 1 53.09 93.48 22.86 o 11 1 1 531.18 571.22 37.96 o -12 2 1 938.46 1036.60 47.40 o -11 2 1 151.85 168.52 25.41 o -10 2 1 477.28 587.33 32.08 o -9 2 1 356.88 402.07 26.46 o -8 2 1 26.96 18.96 17.43 o -7 2 1 328.65 360.70 20.53 o -6 2 1 74150.73 76503.28 565.15 o -5 2 1 185.44 217.06 13.09 o -4 2 1 26439.08 26351.91 256.32 o -3 2 1 65.31 57.02 7.44 o -2 2 1 879.00 1219.82 23.46 o -1 2 1 388.31 407.54 8.35 o 0 2 1 162220.69 143673.34 1301.42 o 1 2 1 68.06 59.50 4.20 o 2 2 1 27551.65 28727.58 208.14 o 3 2 1 51.07 36.63 7.77 o 4 2 1 311.20 343.15 13.80 o 5 2 1 37.34 56.35 10.89 o 6 2 1 17572.11 17736.81 294.83 o 7 2 1 6.52 26.17 16.18 o 8 2 1 201.70 229.96 21.71 o 9 2 1 73.22 109.85 20.71 o 10 2 1 2089.31 2109.22 52.21 o 11 2 1 24.37 10.58 23.52 o -12 3 1 128.97 105.93 30.11 o -11 3 1 325.53 315.05 29.50 o -10 3 1 13.82 14.22 19.20 o -9 3 1 2213.91 2435.57 55.23 o -8 3 1 4403.63 4217.82 84.83 o -7 3 1 2880.32 2813.03 54.50 o -6 3 1 1092.38 1258.46 30.40 o -5 3 1 6719.39 6863.64 114.25 o -4 3 1 587.07 467.32 14.06 o -3 3 1 330.73 305.67 10.82 o -2 3 1 3796.19 4034.42 72.75 o -1 3 1 711.39 751.31 13.43 o 0 3 1 140.13 151.52 3.43 o 1 3 1 341.43 395.20 9.79 o 2 3 1 46013.55 48901.73 281.58 o 3 3 1 14099.77 13688.41 174.70 o 4 3 1 1170.72 1108.14 23.77 o 5 3 1 1387.73 1331.48 29.54 o 6 3 1 108.34 114.01 15.33 o 7 3 1 756.35 775.38 28.31 o 8 3 1 3164.69 2937.61 60.55 o 9 3 1 3548.30 3943.70 79.87 o 10 3 1 444.41 504.96 31.87 o 11 3 1 371.69 372.18 35.08 o -12 4 1 4.07 -22.13 38.66 o -11 4 1 450.01 414.48 33.26 o -10 4 1 56.12 78.69 21.21 o -9 4 1 11.87 15.78 17.45 o -8 4 1 956.00 985.35 32.61 o -7 4 1 2482.19 2493.24 49.91 o -6 4 1 87.66 120.83 14.48 o -5 4 1 1611.95 1569.83 31.92 o -4 4 1 426.75 466.49 14.27 o -3 4 1 5763.89 6212.81 99.12 o -2 4 1 1076.33 1034.84 21.47 o -1 4 1 3956.85 3832.20 74.76 o 0 4 1 989.23 964.21 13.40 o 1 4 1 58736.66 67852.79 941.25 o 2 4 1 488.12 482.52 13.62 o 3 4 1 118.53 124.55 9.42 o 4 4 1 39.11 57.13 9.23 o 5 4 1 100.82 294.06 15.33 o 6 4 1 40.88 43.98 13.60 o 7 4 1 51.31 65.09 16.89 o 8 4 1 52.60 53.82 18.33 o 9 4 1 980.66 1061.98 37.74 o 10 4 1 16.24 25.62 22.53 o 11 4 1 1039.14 981.86 43.67 o -12 5 1 129.65 182.14 30.35 o -11 5 1 532.05 546.79 35.34 o -10 5 1 1643.79 1724.43 47.85 o -9 5 1 393.31 379.33 26.01 o -8 5 1 9581.13 9334.76 169.26 o -7 5 1 403.51 421.88 23.51 o -6 5 1 368.12 477.43 20.70 o -5 5 1 7235.46 7396.57 120.82 o -4 5 1 1004.17 892.68 20.62 o -3 5 1 34.20 37.13 7.20 o -2 5 1 2232.24 2157.36 38.79 o -1 5 1 222.71 292.82 10.70 o 0 5 1 19.36 34.84 4.42 o 1 5 1 3108.16 3202.29 54.99 o 2 5 1 79253.39 88473.54 418.57 o 3 5 1 1078.88 1008.49 21.86 o 4 5 1 1519.73 1310.21 27.54 o 5 5 1 621.09 573.61 19.45 o 6 5 1 288.22 325.59 19.72 o 7 5 1 56.82 35.54 16.58 o 8 5 1 7504.45 7572.95 150.51 o 9 5 1 275.49 320.72 26.12 o 10 5 1 1599.15 1680.65 48.15 o 11 5 1 449.28 450.76 34.80 o -12 6 1 217.62 165.22 30.75 o -11 6 1 71.31 87.88 24.30 o -10 6 1 667.70 582.10 33.90 o -9 6 1 209.91 233.50 23.79 o -8 6 1 112.07 132.17 19.04 o -7 6 1 240.40 216.63 19.63 o -6 6 1 6963.35 6528.74 119.71 o -5 6 1 55.20 143.50 12.80 o -4 6 1 10598.20 10424.86 178.05 o -3 6 1 31.92 22.08 7.49 o -2 6 1 3198.13 2440.40 43.46 o -1 6 1 402.16 424.51 12.98 o 0 6 1 30370.46 31281.37 156.22 o 1 6 1 1838.65 1963.54 36.37 o 2 6 1 49.97 107.18 8.69 o 3 6 1 89.46 84.20 8.81 o 4 6 1 48.72 57.98 9.92 o 5 6 1 23.80 20.33 11.31 o 6 6 1 10223.24 10200.28 168.15 o 7 6 1 23.81 43.12 16.89 o 8 6 1 7770.77 7543.49 149.13 o 9 6 1 60.24 54.37 20.33 o 10 6 1 744.80 703.47 35.70 o 11 6 1 7.18 -13.01 23.14 o -11 7 1 648.14 610.33 37.78 o -10 7 1 319.73 319.07 27.73 o -9 7 1 1075.19 1060.35 37.74 o 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