#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:57 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180837 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/68/2016803.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_2016803_Fobs loop_ _publ_author_name 'Wang, Xiu-Yan' 'Wang, Jia-Jun' _publ_section_title ; A mixed-valence copper coordination polymer generated by a hydrothermal metal/ligand redox reaction process ; _journal_coeditor_code GD3240 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m330 _journal_page_last m332 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.719 _cell_angle_gamma 90.000 _cell_length_a 5.2011 _cell_length_b 23.5553 _cell_length_c 12.2402 _exptl_crystal_F_000 868.00 _reflns_d_resolution_high 0.7501 _cod_data_source_file gd3240Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Wang in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 226.77 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 2 0 0 4126.49 4460.30 38.67 o 4 0 0 1321.67 1250.13 54.25 o 6 0 0 155.25 200.47 33.65 o 1 1 0 1635.88 1632.85 23.23 o 2 1 0 1445.78 1530.17 16.93 o 3 1 0 1799.11 1847.67 20.65 o 4 1 0 2915.97 2761.38 56.41 o 5 1 0 346.64 325.23 24.09 o 6 1 0 983.58 1053.81 46.47 o 0 2 0 121.32 125.25 10.30 o 1 2 0 6433.64 7083.19 58.43 o 2 2 0 5379.46 5535.55 62.66 o 3 2 0 5060.33 5051.03 35.91 o 4 2 0 3466.64 3546.79 65.15 o 5 2 0 16.55 21.15 9.95 o 6 2 0 517.77 558.63 34.97 o 1 3 0 1501.36 1469.50 24.47 o 2 3 0 6095.27 6199.57 89.10 o 3 3 0 445.12 413.41 10.52 o 4 3 0 1393.15 1381.98 35.94 o 5 3 0 851.01 882.68 37.54 o 6 3 0 0.77 0.15 8.32 o 0 4 0 329.68 320.93 11.57 o 1 4 0 16972.49 17833.29 169.56 o 2 4 0 210.46 226.41 12.75 o 3 4 0 628.07 568.13 11.61 o 4 4 0 146.34 155.50 15.03 o 5 4 0 169.47 146.67 18.11 o 6 4 0 0.77 -5.49 8.78 o 1 5 0 20.31 19.03 3.24 o 2 5 0 13884.70 14966.30 340.37 o 3 5 0 2667.53 2787.33 46.86 o 4 5 0 150.47 151.14 14.96 o 5 5 0 709.53 716.36 65.13 o 6 5 0 9.79 15.00 10.73 o 0 6 0 100.77 87.23 5.91 o 1 6 0 78.65 80.43 4.75 o 2 6 0 10456.62 11393.58 262.10 o 3 6 0 2850.34 2412.63 44.93 o 4 6 0 2001.19 1982.20 52.08 o 5 6 0 16.36 25.86 10.61 o 6 6 0 349.00 368.16 42.07 o 1 7 0 1054.74 979.20 14.69 o 2 7 0 3567.82 4189.55 118.62 o 3 7 0 46.08 32.34 8.85 o 4 7 0 2393.04 2366.37 51.67 o 5 7 0 493.34 485.20 60.20 o 6 7 0 460.04 478.41 47.29 o 0 8 0 15055.17 15233.96 157.62 o 1 8 0 1136.22 1252.35 30.29 o 2 8 0 215.74 187.31 7.44 o 3 8 0 24.82 10.15 6.97 o 4 8 0 589.03 617.03 27.96 o 5 8 0 10.94 6.38 13.06 o 6 8 0 518.80 493.79 48.16 o 1 9 0 5027.35 5108.15 66.67 o 2 9 0 1166.98 1235.75 42.77 o 3 9 0 397.23 329.78 19.49 o 4 9 0 367.72 370.81 36.85 o 5 9 0 927.62 929.16 38.43 o 6 9 0 16.14 17.41 15.67 o 0 10 0 2173.97 2417.03 36.92 o 1 10 0 191.11 182.29 8.56 o 2 10 0 2206.90 2232.69 64.63 o 3 10 0 4928.66 4950.31 70.65 o 4 10 0 807.10 864.00 33.85 o 5 10 0 45.20 57.02 13.92 o 6 10 0 354.61 385.57 30.46 o 1 11 0 1009.01 1004.37 19.86 o 2 11 0 6023.26 5958.28 44.86 o 3 11 0 2365.72 2315.80 51.70 o 4 11 0 571.16 565.06 23.59 o 5 11 0 3102.56 3032.97 151.30 o 6 11 0 26.60 6.86 8.99 o 0 12 0 55.14 45.11 6.59 o 1 12 0 17796.75 18973.81 146.46 o 2 12 0 1825.03 1894.96 33.54 o 3 12 0 16.51 14.88 6.36 o 4 12 0 286.91 221.09 25.10 o 5 12 0 14.64 11.20 10.55 o 1 13 0 2406.82 2754.17 30.07 o 2 13 0 8478.02 8551.52 75.19 o 3 13 0 3125.65 3075.60 49.82 o 4 13 0 26.00 10.88 8.92 o 5 13 0 444.30 491.51 43.95 o 0 14 0 781.70 957.43 24.16 o 1 14 0 388.13 417.80 12.93 o 2 14 0 2787.65 2768.63 44.37 o 3 14 0 4365.54 4417.98 92.94 o 4 14 0 328.56 294.75 18.95 o 5 14 0 35.58 36.99 14.16 o 1 15 0 2536.54 2481.80 34.51 o 2 15 0 20.95 22.68 7.15 o 3 15 0 1712.37 1699.19 50.95 o 4 15 0 842.03 884.20 39.29 o 5 15 0 62.84 52.41 15.26 o 0 16 0 5785.75 5654.62 111.42 o 1 16 0 534.52 529.06 15.52 o 2 16 0 206.75 191.32 14.56 o 3 16 0 478.02 466.34 22.02 o 4 16 0 6.84 12.91 9.67 o 5 16 0 7.63 0.87 10.25 o 1 17 0 7801.55 8180.16 82.91 o 2 17 0 2.52 4.44 6.64 o 3 17 0 78.83 82.24 12.11 o 4 17 0 1506.44 1467.24 51.68 o 5 17 0 335.14 342.86 29.37 o 0 18 0 1657.51 1811.61 39.27 o 1 18 0 2418.99 2483.74 34.14 o 2 18 0 501.69 486.44 22.22 o 3 18 0 77.93 78.48 15.28 o 4 18 0 337.81 337.42 27.34 o 5 18 0 4.35 5.51 10.87 o 1 19 0 1169.29 1174.49 27.44 o 2 19 0 1797.73 1722.43 40.43 o 3 19 0 40.22 42.38 12.67 o 4 19 0 351.36 314.87 27.15 o 5 19 0 757.22 883.71 67.02 o 0 20 0 48.69 46.12 9.17 o 1 20 0 825.70 840.58 28.01 o 2 20 0 46.05 39.72 9.97 o 3 20 0 207.42 220.17 23.16 o 4 20 0 46.25 40.89 18.13 o 5 20 0 105.02 118.66 30.46 o 1 21 0 240.75 254.76 17.29 o 2 21 0 1611.95 1712.86 42.16 o 3 21 0 1065.41 1001.87 43.99 o 4 21 0 326.08 284.01 28.18 o 0 22 0 28.80 29.05 9.04 o 1 22 0 1.14 6.76 6.90 o 2 22 0 789.65 796.26 38.26 o 3 22 0 2061.90 2023.76 82.10 o 4 22 0 23.98 36.43 17.70 o 1 23 0 244.54 254.49 18.37 o 2 23 0 14.63 14.18 11.18 o 3 23 0 0.84 -0.89 10.82 o 4 23 0 946.20 971.73 65.71 o 0 24 0 3180.97 3311.72 77.32 o 1 24 0 28.62 31.51 12.90 o 2 24 0 213.86 210.50 40.33 o 3 24 0 363.03 388.71 30.77 o 4 24 0 136.61 182.78 36.85 o 1 25 0 687.93 728.49 53.96 o 2 25 0 20.91 30.26 13.73 o 3 25 0 77.58 91.71 19.78 o 4 25 0 292.16 268.65 42.36 o 0 26 0 53.46 66.96 15.64 o 1 26 0 244.92 261.40 36.56 o 2 26 0 1244.80 1200.99 50.87 o 3 26 0 2.56 2.56 11.79 o 1 27 0 11.98 21.76 19.15 o 2 27 0 359.69 375.42 44.10 o 3 27 0 1.02 1.74 17.12 o 1 28 0 1455.08 1573.90 82.68 o 2 28 0 31.68 40.33 23.21 o 1 29 0 209.11 212.66 36.56 o 2 29 0 455.49 498.72 51.93 o 1 30 0 0.13 21.76 20.31 o 1 31 0 224.01 222.81 38.88 o -5 0 1 737.20 769.69 48.45 o -3 0 1 1596.10 1499.05 47.87 o -1 0 1 1414.64 1523.71 26.69 o 1 0 1 31805.27 30763.15 846.43 o 3 0 1 629.08 502.22 18.40 o 5 0 1 0.87 -8.99 10.44 o -6 1 1 893.43 956.44 43.49 o -5 1 1 29.81 31.19 10.87 o -4 1 1 492.99 493.35 15.65 o -3 1 1 11862.99 12338.08 109.80 o -2 1 1 120.29 139.73 6.90 o -1 1 1 15236.08 17094.79 115.18 o 0 1 1 46423.74 39247.87 3141.52 o 1 1 1 1607.23 1736.39 32.89 o 2 1 1 1398.25 1354.86 34.94 o 3 1 1 1324.30 1335.17 20.49 o 4 1 1 1968.47 1961.69 49.12 o 5 1 1 389.21 358.16 25.54 o 6 1 1 387.86 406.03 30.77 o -6 2 1 580.14 593.01 49.90 o -5 2 1 241.17 257.79 21.13 o -4 2 1 1594.10 1557.47 27.24 o -3 2 1 27.85 20.63 3.94 o -2 2 1 449.07 398.84 10.77 o -1 2 1 1719.22 1671.80 15.95 o 0 2 1 1108.13 1164.27 10.61 o 1 2 1 622.81 664.83 44.39 o 2 2 1 1124.38 1238.42 37.43 o 3 2 1 9.27 8.07 3.40 o 4 2 1 1643.33 1646.04 50.77 o 5 2 1 1922.49 2017.19 57.33 o 6 2 1 153.51 206.74 24.80 o -6 3 1 17.52 17.42 11.06 o -5 3 1 537.32 501.51 28.31 o -4 3 1 2223.83 2213.37 37.05 o -3 3 1 969.80 906.37 16.91 o -2 3 1 3126.48 3150.68 75.62 o -1 3 1 16118.49 17207.59 175.62 o 0 3 1 1313.70 1345.74 10.56 o 1 3 1 61.08 63.67 6.03 o 2 3 1 1423.22 1427.47 38.59 o 3 3 1 2396.99 2194.04 46.77 o 4 3 1 26.08 27.01 7.44 o 5 3 1 11.44 13.50 9.58 o 6 3 1 330.33 374.42 30.03 o -6 4 1 20.08 30.17 12.40 o -5 4 1 58.04 59.73 13.20 o -4 4 1 704.29 703.49 27.47 o -3 4 1 19.18 16.96 3.93 o -2 4 1 6521.40 6571.88 130.96 o -1 4 1 9340.06 10297.30 124.69 o 0 4 1 12282.83 13191.14 168.50 o 1 4 1 1.37 0.39 3.06 o 2 4 1 22315.27 22714.45 273.29 o 3 4 1 16.59 17.39 6.82 o 4 4 1 151.09 135.56 12.02 o 5 4 1 3.73 4.14 9.17 o 6 4 1 10.28 3.58 10.52 o -6 5 1 39.44 27.85 16.83 o -5 5 1 235.56 229.96 20.62 o -4 5 1 1016.84 951.04 40.91 o -3 5 1 1115.18 974.35 30.65 o -2 5 1 9277.06 9454.42 140.99 o 0 5 1 21.16 30.92 2.21 o 1 5 1 4903.72 5083.74 48.51 o 2 5 1 2117.24 2187.22 37.18 o 3 5 1 3082.08 3019.41 53.24 o 4 5 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