#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216639.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_2216639_Fobs loop_ _publ_author_name 'Li, Kelan' 'Luo, Feihua' 'Song, Xuegang' 'Hu, Zongqiu' _publ_section_title ; catena-Poly[copper(II)-di-\m~2~-1,1-azido-copper(II)-\m~2~-acetato-\m~2~-1,1-azido-\m~2~-(dimethyl sulfoxide)-copper(II)-di-\m~2~-1,1-azido] ; _journal_coeditor_code LH2563 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m3156 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.386 _cell_angle_beta 112.687 _cell_angle_gamma 116.261 _cell_length_a 8.5205 _cell_length_b 8.6624 _cell_length_c 9.4999 _exptl_crystal_F_000 317.00 _reflns_d_resolution_high 0.7828 _[local]_cod_data_source_file lh2563Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071106bm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 125.85 _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' 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 0 706.53 802.82 102.29 o 2 0 0 498.48 546.08 64.89 o 3 0 0 1911.35 2083.60 211.84 o 4 0 0 3.51 7.45 1.42 o 5 0 0 56.22 45.15 6.63 o 6 0 0 815.41 635.53 133.70 o 7 0 0 66.38 63.25 4.92 o 8 0 0 25.79 14.06 13.95 o -9 1 0 41.55 45.80 3.62 o -8 1 0 239.11 230.47 7.13 o -7 1 0 339.49 322.57 7.02 o -6 1 0 283.47 264.35 5.75 o -5 1 0 86.34 86.99 4.34 o -4 1 0 2401.55 2352.62 18.90 o -3 1 0 198.83 200.80 4.76 o -2 1 0 2557.70 2509.15 14.44 o -1 1 0 10284.26 9429.48 2122.42 o 0 1 0 4.94 15.82 0.61 o 1 1 0 242.81 287.70 22.54 o 2 1 0 2108.19 2076.24 221.06 o 3 1 0 38.61 35.03 5.24 o 4 1 0 6.53 7.05 2.68 o 5 1 0 682.21 607.90 11.55 o 6 1 0 116.07 89.86 34.85 o 7 1 0 46.20 46.23 4.76 o -9 2 0 128.28 131.89 5.54 o -8 2 0 480.14 492.25 9.29 o -7 2 0 351.89 321.97 9.75 o -6 2 0 74.18 62.95 4.23 o -5 2 0 3809.92 3594.10 26.37 o -4 2 0 196.73 172.23 5.18 o -3 2 0 3.38 7.00 0.61 o -2 2 0 168.09 168.40 19.43 o -1 2 0 201.53 229.69 3.81 o 0 2 0 2402.06 3044.54 16.42 o 1 2 0 1254.34 1212.76 10.36 o 2 2 0 2191.38 2283.33 268.13 o 3 2 0 478.60 509.83 54.84 o 4 2 0 612.52 647.05 72.95 o 5 2 0 414.94 406.06 7.13 o 6 2 0 8.94 14.58 2.02 o -9 3 0 215.68 210.84 6.72 o -8 3 0 0.91 0.04 1.83 o -7 3 0 102.88 105.51 5.83 o -6 3 0 2403.00 2219.37 23.01 o -5 3 0 164.53 152.64 5.60 o -4 3 0 456.07 495.92 29.03 o -3 3 0 371.59 318.53 29.89 o -2 3 0 129.27 144.41 3.58 o -1 3 0 44.04 69.27 2.78 o 0 3 0 10615.30 12316.77 61.77 o 1 3 0 523.29 594.64 55.73 o 2 3 0 639.40 614.52 11.15 o 3 3 0 2355.43 2473.69 174.22 o 4 3 0 876.49 864.49 72.25 o 5 3 0 65.93 70.18 3.81 o 6 3 0 280.05 289.40 9.98 o -9 4 0 33.70 38.48 4.53 o -8 4 0 181.64 170.21 7.96 o -7 4 0 272.81 250.45 8.73 o -6 4 0 162.40 130.92 5.91 o -5 4 0 155.26 164.64 6.02 o -4 4 0 1975.64 1989.47 137.46 o -3 4 0 77.46 59.93 2.69 o -2 4 0 350.99 421.23 7.35 o -1 4 0 2751.24 3368.38 22.21 o 0 4 0 58.14 65.08 3.43 o 1 4 0 579.95 579.50 52.51 o 2 4 0 4817.13 4670.02 270.40 o 3 4 0 80.51 78.41 8.44 o 4 4 0 363.77 352.02 22.41 o 5 4 0 185.75 175.89 7.73 o -10 5 0 1.08 0.19 1.94 o -9 5 0 33.09 36.12 4.50 o -8 5 0 281.47 252.78 9.68 o -7 5 0 43.09 42.07 4.12 o -6 5 0 268.16 239.33 8.12 o -5 5 0 1958.80 2070.94 144.72 o -4 5 0 0.25 0.88 0.72 o -3 5 0 948.92 1136.13 13.22 o -2 5 0 1793.43 2013.12 18.52 o -1 5 0 407.00 445.12 9.14 o 0 5 0 100.11 93.35 4.61 o 1 5 0 1357.71 1553.13 18.75 o 2 5 0 102.57 115.67 8.33 o 3 5 0 230.53 230.60 11.82 o 4 5 0 126.27 135.80 6.93 o -10 6 0 1.19 3.05 2.59 o -9 6 0 292.75 288.10 11.24 o -8 6 0 24.40 25.99 3.96 o -7 6 0 37.71 38.60 4.19 o -6 6 0 951.24 912.42 16.12 o -5 6 0 234.07 235.75 11.05 o -4 6 0 219.30 207.58 16.63 o -3 6 0 2184.10 2413.74 21.91 o -2 6 0 503.82 464.94 10.10 o -1 6 0 2.54 3.09 1.52 o 0 6 0 398.03 414.98 10.40 o 1 6 0 102.72 104.17 5.72 o 2 6 0 8.84 10.14 2.67 o 3 6 0 102.73 129.36 6.82 o -9 7 0 12.41 15.01 3.66 o -8 7 0 8.46 6.55 2.82 o -7 7 0 164.44 155.92 7.66 o -6 7 0 24.51 24.27 3.54 o -5 7 0 0.09 0.82 1.77 o -4 7 0 1453.85 1496.44 106.38 o -3 7 0 99.22 106.77 5.37 o -2 7 0 148.95 148.60 6.48 o -1 7 0 272.24 259.45 8.73 o 0 7 0 193.19 202.25 8.15 o 1 7 0 73.86 73.96 5.33 o 2 7 0 271.26 282.23 10.36 o 3 7 0 35.72 48.09 5.30 o -9 8 0 9.59 5.68 2.78 o -8 8 0 186.35 179.89 9.14 o -7 8 0 126.28 113.47 7.05 o -6 8 0 63.18 55.02 4.80 o -5 8 0 274.62 272.65 19.43 o -4 8 0 6.12 7.70 2.25 o -3 8 0 114.39 116.86 6.21 o -2 8 0 516.14 532.19 13.15 o -1 8 0 365.04 402.98 11.96 o 0 8 0 143.67 153.71 7.93 o 1 8 0 171.42 170.63 8.65 o 2 8 0 133.81 135.46 8.04 o -9 9 0 189.91 201.00 10.40 o 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10.36 o 7 -9 1 22.70 19.20 4.19 o 8 -9 1 1.92 3.85 2.74 o -2 -8 1 41.08 41.80 5.03 o -1 -8 1 704.57 731.17 17.03 o 0 -8 1 3.82 3.31 2.36 o 1 -8 1 69.52 68.51 5.14 o 2 -8 1 374.90 372.00 10.97 o 3 -8 1 107.52 104.56 5.87 o 4 -8 1 0.47 1.22 1.60 o 5 -8 1 485.99 468.21 31.11 o 6 -8 1 140.67 144.18 7.62 o 7 -8 1 15.94 15.47 3.47 o 8 -8 1 57.86 58.11 5.56 o 9 -8 1 3.30 5.45 2.78 o -3 -7 1 101.41 114.16 7.13 o -2 -7 1 1426.06 1515.56 23.20 o -1 -7 1 65.35 75.64 5.49 o 0 -7 1 21.23 24.81 3.39 o 1 -7 1 683.84 761.57 14.71 o 2 -7 1 4.81 2.63 1.56 o 3 -7 1 42.66 43.90 3.77 o 4 -7 1 1195.07 1267.20 16.92 o 5 -7 1 67.41 61.31 4.44 o 6 -7 1 24.61 25.41 3.66 o 7 -7 1 215.81 208.16 8.92 o 8 -7 1 50.49 48.20 5.11 o 9 -7 1 0.27 0.91 2.32 o -4 -6 1 229.66 266.11 9.98 o -3 -6 1 555.07 543.32 70.24 o -2 -6 1 36.82 49.38 4.38 o -1 -6 1 46.89 62.76 4.57 o 0 -6 1 1336.53 1577.67 19.89 o 1 -6 1 37.90 38.18 3.31 o 2 -6 1 109.26 106.12 4.95 o 3 -6 1 769.49 876.99 13.15 o 4 -6 1 183.55 183.85 8.50 o 5 -6 1 18.93 24.92 1.92 o 6 -6 1 2232.89 2256.98 25.83 o 7 -6 1 130.99 133.70 6.97 o 8 -6 1 17.05 18.71 3.62 o 9 -6 1 38.75 44.58 4.99 o -4 -5 1 131.49 136.94 18.38 o -3 -5 1 156.15 143.08 12.92 o -2 -5 1 329.82 321.57 44.22 o -1 -5 1 1089.71 1202.58 16.35 o 0 -5 1 0.81 3.70 1.45 o 1 -5 1 351.74 372.65 8.34 o 2 -5 1 1203.66 1411.85 15.39 o 3 -5 1 17.08 22.14 2.21 o 4 -5 1 167.44 160.61 6.12 o 5 -5 1 2016.54 1985.11 21.72 o 6 -5 1 322.13 304.90 9.34 o 7 -5 1 233.66 211.02 8.42 o 8 -5 1 199.07 202.86 8.84 o 9 -5 1 57.46 63.40 5.68 o -5 -4 1 139.64 165.33 7.43 o -4 -4 1 35.50 30.75 2.99 o -3 -4 1 130.19 116.38 4.37 o -2 -4 1 2920.65 3003.83 184.23 o -1 -4 1 886.27 956.60 90.10 o 0 -4 1 266.59 300.10 6.93 o 1 -4 1 7020.40 8115.95 35.09 o 2 -4 1 1469.20 1665.42 14.52 o 3 -4 1 2.75 3.23 1.85 o 4 -4 1 1162.40 1210.34 70.85 o 5 -4 1 3.09 5.52 1.71 o 6 -4 1 22.55 17.95 2.78 o 7 -4 1 477.52 424.70 11.43 o 8 -4 1 264.85 271.91 10.06 o 9 -4 1 41.96 41.65 4.80 o -6 -3 1 388.48 372.12 11.24 o -5 -3 1 42.99 40.65 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3343.15 24.58 o -1 5 1 2961.37 3320.41 25.64 o 0 5 1 821.99 831.19 13.45 o 1 5 1 603.96 679.26 25.26 o 2 5 1 755.11 706.93 26.77 o 3 5 1 3.21 25.07 18.40 o -10 6 1 8.30 4.23 2.90 o -9 6 1 581.66 550.44 15.17 o -8 6 1 10.86 11.13 3.01 o -7 6 1 90.56 79.37 5.52 o -6 6 1 180.01 166.05 6.90 o -5 6 1 20.85 27.59 2.05 o -4 6 1 254.93 259.35 30.62 o -3 6 1 1964.96 2200.85 21.41 o -2 6 1 253.27 280.52 8.08 o -1 6 1 90.13 87.07 4.88 o 0 6 1 612.54 638.38 13.11 o 1 6 1 431.80 461.93 11.66 o 2 6 1 2.49 5.43 1.67 o 3 6 1 57.53 55.79 16.27 o -10 7 1 210.91 212.39 10.40 o -9 7 1 3.66 3.01 2.51 o -8 7 1 204.66 209.19 9.26 o -7 7 1 286.46 268.40 9.60 o -6 7 1 194.54 196.73 7.93 o -5 7 1 20.69 23.24 3.18 o -4 7 1 482.51 493.39 24.63 o -3 7 1 106.57 112.41 5.64 o -2 7 1 1.13 4.69 1.94 o -1 7 1 720.95 728.54 14.82 o 0 7 1 305.22 333.33 10.52 o 1 7 1 55.08 64.78 5.30 o 2 7 1 4.98 4.80 2.55 o 3 7 1 86.74 1.14 1.64 o -9 8 1 0.37 0.50 2.74 o -8 8 1 224.12 235.48 10.14 o -7 8 1 169.33 159.77 8.00 o -6 8 1 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