#------------------------------------------------------------------------------ #$Date: 2011-10-06 14:27:20 +0300 (Thu, 06 Oct 2011) $ #$Revision: 27511 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/13/2231312.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_2231312_Fobs loop_ _publ_author_name 'Jia, Chun-Xiao' _publ_section_title ; Bis[2,6-bis(3,5-dimethyl-1H-pyrazol-1-yl)pyridine]di-\m~3~-iodido-diiodidotetracopper(I) ; _journal_coeditor_code SU2284 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1059 _journal_volume 67 _journal_year 2011 _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 98.672 _cell_angle_gamma 90.000 _cell_length_a 10.1956 _cell_length_b 11.4249 _cell_length_c 16.5723 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.8300 _[local]_cod_data_source_file su2284Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' t in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 436.76 _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 2 0 0 1345.74 1487.90 60.77 o 3 0 0 185.32 250.45 48.03 o 4 0 0 60385.11 56445.43 1133.50 o 5 0 0 166230.31 156024.47 2105.69 o 6 0 0 16940.23 18302.37 522.64 o 7 0 0 6665.23 7905.98 437.70 o 8 0 0 62.16 120.89 37.88 o 9 0 0 3140.79 3651.15 269.03 o 10 0 0 15565.60 18390.23 1195.26 o 11 0 0 581.05 360.88 163.39 o 12 0 0 830.97 534.79 98.96 o 2 1 0 1185.55 1322.22 39.37 o 3 1 0 121.11 73.53 21.75 o 4 1 0 22109.09 19544.96 234.27 o 5 1 0 12.85 55.92 19.55 o 6 1 0 26258.71 27386.00 304.36 o 7 1 0 205.90 216.73 36.96 o 8 1 0 36.61 89.20 31.42 o 9 1 0 4496.92 4557.65 240.01 o 10 1 0 31.23 45.05 65.11 o 11 1 0 3532.85 3739.55 256.38 o 12 1 0 49.79 145.10 44.83 o 0 2 0 9482.32 9917.70 120.44 o 1 2 0 14910.28 14482.68 120.03 o 2 2 0 38338.48 37125.89 283.22 o 3 2 0 8266.90 7262.45 91.48 o 4 2 0 11272.27 10630.32 166.48 o 5 2 0 717.90 887.73 49.90 o 6 2 0 7118.07 6555.66 123.35 o 7 2 0 5969.48 5626.42 124.65 o 8 2 0 4162.08 4325.90 132.84 o 9 2 0 2979.22 2882.67 160.53 o 10 2 0 164.77 215.66 51.45 o 11 2 0 500.38 432.95 92.71 o 12 2 0 314.35 248.26 68.95 o 1 3 0 5564.66 5884.26 85.18 o 2 3 0 769.25 665.33 28.95 o 3 3 0 77.39 103.81 16.55 o 4 3 0 3728.00 4105.39 81.71 o 5 3 0 1248.22 1109.76 52.67 o 6 3 0 5024.38 5098.16 115.91 o 7 3 0 222.24 160.79 31.59 o 8 3 0 21.84 31.40 41.74 o 9 3 0 65.17 93.40 37.30 o 10 3 0 1517.51 1854.44 138.96 o 11 3 0 933.00 1027.07 128.90 o 0 4 0 32976.54 32852.75 418.70 o 1 4 0 34909.71 34440.61 272.24 o 2 4 0 2111.51 2051.54 54.04 o 3 4 0 6629.90 6316.03 95.39 o 4 4 0 25646.00 25740.47 296.31 o 5 4 0 12516.07 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7 7 0 8097.85 8295.15 241.21 o 8 7 0 1220.00 1106.84 105.87 o 9 7 0 1202.48 1327.25 122.90 o 10 7 0 282.77 248.82 64.57 o 0 8 0 4986.78 5278.89 138.43 o 1 8 0 458.06 495.13 43.59 o 2 8 0 2019.90 2060.83 74.01 o 3 8 0 4717.45 4677.32 116.07 o 4 8 0 458.26 458.39 36.96 o 5 8 0 2986.59 3073.61 146.39 o 6 8 0 321.49 285.58 38.13 o 7 8 0 550.10 462.08 74.42 o 8 8 0 1976.85 1837.11 123.78 o 9 8 0 339.67 273.39 56.44 o 1 9 0 12887.16 13252.17 237.56 o 2 9 0 3820.60 4065.35 110.24 o 3 9 0 4258.17 4522.40 144.83 o 4 9 0 6050.49 6084.22 187.89 o 5 9 0 295.07 378.57 45.69 o 6 9 0 3893.61 4059.07 199.62 o 7 9 0 506.47 511.51 58.95 o 8 9 0 718.67 612.07 103.73 o 9 9 0 1637.50 1784.80 155.28 o 0 10 0 2132.19 2199.80 146.89 o 1 10 0 2.03 70.07 23.09 o 2 10 0 853.52 751.08 64.80 o 3 10 0 72.28 85.71 24.10 o 4 10 0 622.05 384.50 73.61 o 5 10 0 2021.62 2006.29 154.50 o 6 10 0 156.87 203.12 48.55 o 7 10 0 236.34 152.51 55.32 o 8 10 0 119.35 244.33 54.91 o 1 11 0 481.06 497.50 55.07 o 2 11 0 2810.18 3054.06 158.05 o 3 11 0 2869.60 2967.98 156.03 o 4 11 0 185.19 198.02 46.56 o 5 11 0 60.50 123.69 60.25 o 6 11 0 742.55 654.38 84.89 o 7 11 0 2061.85 2219.28 169.31 o 0 12 0 2.14 -57.71 66.11 o 1 12 0 12.82 60.51 32.55 o 2 12 0 17.06 55.62 33.60 o 3 12 0 8.46 66.83 38.69 o 4 12 0 64.16 130.46 46.96 o 5 12 0 6.68 155.63 59.22 o 1 13 0 492.46 451.75 61.73 o 2 13 0 3950.16 4189.66 241.90 o 3 13 0 2751.42 2920.85 204.22 o -12 1 1 118.92 229.88 61.52 o -11 1 1 699.10 773.48 97.20 o -10 1 1 979.35 1025.26 120.17 o -9 1 1 2123.51 2061.23 111.68 o -8 1 1 10939.48 11319.08 393.13 o -7 1 1 561.25 670.06 65.17 o -6 1 1 9602.35 9396.21 146.66 o -5 1 1 9523.79 8616.18 152.46 o -4 1 1 24267.00 23293.02 268.06 o -3 1 1 59194.17 54768.34 446.29 o -2 1 1 4634.98 4532.81 66.08 o 1 1 1 26614.35 24512.33 181.73 o 2 1 1 59387.80 53314.74 395.08 o 3 1 1 183.20 143.32 27.55 o 4 1 1 34300.11 32707.46 481.58 o 5 1 1 20148.19 19593.62 271.92 o 6 1 1 19021.74 19907.88 334.45 o 7 1 1 6901.18 6800.03 140.12 o 8 1 1 515.11 555.69 50.08 o 9 1 1 7087.88 7059.41 279.45 o 10 1 1 4809.61 4833.29 286.63 o 11 1 1 1371.19 1398.45 138.47 o 12 1 1 792.37 575.14 106.16 o -12 2 1 1288.45 1204.08 118.48 o -11 2 1 105.34 156.15 39.27 o -10 2 1 2502.75 2684.95 188.78 o -9 2 1 1165.74 1194.41 109.67 o -8 2 1 504.54 524.99 54.94 o -7 2 1 9047.82 8831.30 164.88 o -6 2 1 916.00 933.59 50.28 o -5 2 1 16301.22 16269.25 214.71 o -4 2 1 88.91 109.34 21.19 o -3 2 1 63.62 51.29 21.30 o -2 2 1 38505.67 37222.71 284.49 o -1 2 1 5297.99 5009.65 57.75 o 0 2 1 9630.70 9713.59 84.11 o 1 2 1 156.27 286.52 29.81 o 2 2 1 149.50 219.64 25.21 o 3 2 1 33360.94 30383.08 269.44 o 4 2 1 3114.54 3176.12 75.04 o 5 2 1 5754.63 5380.42 108.22 o 6 2 1 297.41 307.41 41.89 o 7 2 1 740.44 659.85 50.93 o 8 2 1 4267.08 4025.79 149.52 o 9 2 1 87.41 101.98 37.31 o 10 2 1 1133.91 1042.41 124.12 o 11 2 1 45.27 95.26 50.97 o -11 3 1 1457.04 1728.28 150.05 o -10 3 1 1618.82 1416.28 144.79 o -9 3 1 3161.03 2922.67 151.98 o -8 3 1 931.32 942.24 77.56 o 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68.89 o -3 11 1 260.31 205.31 34.59 o -2 11 1 379.61 331.97 42.92 o -1 11 1 1504.25 1474.43 87.84 o 0 11 1 864.92 679.18 112.69 o 1 11 1 367.31 254.94 56.13 o 2 11 1 2674.34 2901.43 156.38 o 3 11 1 12.96 125.58 40.08 o 4 11 1 515.48 666.24 81.45 o 5 11 1 760.36 711.20 88.09 o 6 11 1 43.23 11.87 101.62 o 7 11 1 1802.35 2005.74 200.92 o -6 12 1 2419.07 2642.77 191.70 o -5 12 1 2369.18 2517.70 132.48 o -4 12 1 687.22 627.83 88.95 o -3 12 1 3101.19 3034.67 144.10 o -2 12 1 1753.67 1574.98 101.93 o -1 12 1 5869.18 5803.14 414.54 o 0 12 1 2811.76 2872.08 152.28 o 1 12 1 2493.43 2337.71 135.32 o 2 12 1 3992.70 4050.16 171.59 o 3 12 1 725.37 704.13 80.71 o 4 12 1 3389.65 3831.67 253.80 o 5 12 1 1495.76 1505.59 141.86 o -4 13 1 579.55 650.22 71.36 o -3 13 1 206.33 208.69 49.18 o -2 13 1 1.40 88.10 54.26 o -1 13 1 123.51 151.44 34.54 o 0 13 1 825.89 611.91 79.56 o 1 13 1 408.57 298.32 55.83 o 2 13 1 291.96 210.76 53.59 o 3 13 1 5.82 49.64 69.56 o -12 0 2 6.35 45.30 102.71 o -11 0 2 4344.09 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