#------------------------------------------------------------------------------ #$Date: 2011-08-08 08:56:15 +0300 (Mon, 08 Aug 2011) $ #$Revision: 23417 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230913.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_2230913_Fobs loop_ _publ_author_name 'Wang, Pin-Ning' 'Yeh, Chun-Wei' 'Tsai, Hui-An' 'Wang, Ju-Chun' 'Suen, Maw-Cherng' _publ_section_title ; catena-Poly[[bis(nitrato-\kO)copper(II)]-\m-1,4-bis(4,5-dihydro-1,3-oxazol-2-yl)benzene-\k^2^N:N'] ; _journal_coeditor_code XU5198 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m881 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 90.393 _cell_angle_beta 103.556 _cell_angle_gamma 114.314 _cell_length_a 6.5240 _cell_length_b 7.5852 _cell_length_c 8.3161 _exptl_crystal_F_000 205.00 _reflns_d_resolution_high 0.8106 _[local]_cod_data_source_file xu5198Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' suna04m.ins in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 88.04 _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 3553.30 2042.32 12.31 o 3 0 0 518.64 545.59 3.58 o 4 0 0 10.24 5.95 0.35 o 5 0 0 131.10 141.19 1.71 o 6 0 0 113.79 107.68 1.61 o 7 0 0 27.44 28.30 0.89 o -7 1 0 16.23 19.29 0.75 o -6 1 0 0.91 0.47 0.25 o -5 1 0 3.11 2.90 0.33 o -4 1 0 413.87 432.14 6.23 o -3 1 0 1840.76 2048.03 16.50 o -2 1 0 308.86 345.79 3.70 o -1 1 0 877.86 885.12 6.41 o 0 1 0 1699.40 1699.32 11.77 o 1 1 0 7.87 3.82 0.19 o 2 1 0 130.16 122.00 1.14 o 4 1 0 321.07 317.09 2.69 o 5 1 0 318.07 307.10 2.87 o 6 1 0 60.33 54.46 1.19 o -7 2 0 34.30 35.54 0.93 o -6 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22.18 0.75 o 0 8 0 33.01 30.47 0.91 o -5 9 0 34.05 33.09 0.99 o -4 9 0 82.92 84.87 1.59 o -3 9 0 53.30 49.76 1.19 o -2 9 0 51.68 50.08 1.18 o 2 -9 1 27.55 25.72 0.85 o 3 -9 1 87.16 88.58 1.59 o 4 -9 1 102.65 102.69 1.74 o 0 -8 1 24.80 25.80 0.85 o 1 -8 1 12.90 13.81 0.61 o 2 -8 1 7.22 8.25 0.49 o 3 -8 1 56.79 61.66 1.24 o 4 -8 1 74.50 74.06 1.36 o 5 -8 1 20.13 21.16 0.78 o 6 -8 1 30.92 29.96 0.93 o -2 -7 1 4.57 5.48 0.47 o -1 -7 1 24.42 24.88 0.80 o 0 -7 1 184.11 188.25 2.09 o 1 -7 1 143.31 150.21 1.80 o 2 -7 1 167.07 160.20 1.88 o 3 -7 1 207.33 223.39 2.35 o 4 -7 1 115.92 113.07 1.61 o 5 -7 1 80.38 92.02 1.64 o 6 -7 1 1.13 2.71 0.61 o -3 -6 1 0.97 1.10 0.36 o -2 -6 1 17.94 15.89 0.57 o -1 -6 1 94.32 89.23 0.97 o 0 -6 1 155.76 184.34 2.90 o 1 -6 1 221.66 207.05 6.29 o 2 -6 1 144.71 157.01 3.48 o 3 -6 1 12.72 11.42 0.50 o 4 -6 1 123.56 128.52 1.64 o 5 -6 1 150.33 139.39 1.75 o 6 -6 1 0.71 1.26 0.47 o 7 -6 1 37.90 40.57 1.08 o -4 -5 1 52.70 49.39 1.13 o -3 -5 1 126.80 124.73 1.75 o -2 -5 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61.67 61.29 1.31 o -5 -2 1 60.68 58.65 1.16 o -4 -2 1 8.90 12.02 0.54 o -2 -2 1 113.97 114.64 0.85 o -1 -2 1 2.04 2.65 0.21 o 0 -2 1 1.57 3.76 0.18 o 1 -2 1 85.57 99.16 1.60 o 2 -2 1 590.79 650.68 7.53 o 3 -2 1 494.09 488.51 5.97 o 4 -2 1 246.74 233.66 3.01 o 5 -2 1 89.29 86.91 0.87 o 6 -2 1 78.44 71.05 1.24 o 7 -2 1 20.51 25.93 0.87 o -6 -1 1 52.10 52.62 1.17 o -5 -1 1 233.36 224.11 2.32 o -4 -1 1 70.94 70.18 1.08 o -3 -1 1 72.97 57.17 0.85 o -2 -1 1 387.66 361.99 3.91 o -1 -1 1 1510.94 1295.23 7.36 o 0 -1 1 3.78 4.11 0.15 o 1 -1 1 494.85 516.94 14.45 o 2 -1 1 174.93 192.09 1.89 o 3 -1 1 26.87 44.58 1.95 o 4 -1 1 515.09 557.81 3.91 o 5 -1 1 131.59 129.61 1.60 o 6 -1 1 65.99 56.60 1.13 o 7 -1 1 50.95 53.19 1.25 o -7 0 1 13.55 13.22 0.68 o -6 0 1 48.52 49.63 1.07 o -5 0 1 414.18 404.88 3.24 o -4 0 1 23.32 21.48 0.55 o -3 0 1 11.63 19.11 0.32 o -2 0 1 523.43 544.57 1.94 o -1 0 1 854.28 911.25 5.68 o 0 0 1 820.42 715.88 4.95 o 1 0 1 4337.43 3778.56 21.20 o 2 0 1 515.12 572.53 3.61 o 3 0 1 406.82 406.80 2.92 o 4 0 1 646.38 664.37 4.56 o 6 0 1 114.91 119.70 1.83 o -7 1 1 6.69 7.47 0.51 o -6 1 1 82.77 81.93 1.30 o -5 1 1 66.41 61.86 1.47 o -4 1 1 150.95 144.40 0.80 o -3 1 1 496.73 522.39 3.61 o -2 1 1 36.41 47.65 0.30 o 0 1 1 362.36 362.28 2.44 o 1 1 1 282.42 317.92 2.16 o 2 1 1 1761.22 2022.15 11.26 o 3 1 1 395.27 388.92 2.94 o 4 1 1 20.25 19.58 0.62 o 5 1 1 42.07 45.40 1.01 o 6 1 1 42.32 37.79 1.00 o -7 2 1 61.87 66.28 1.27 o -6 2 1 62.36 66.69 0.62 o -5 2 1 47.43 50.96 0.49 o -4 2 1 1340.15 1393.50 4.60 o -3 2 1 791.43 846.70 8.06 o -2 2 1 718.84 778.91 8.15 o -1 2 1 7751.26 5712.86 31.07 o 0 2 1 855.72 903.64 3.76 o 1 2 1 1450.84 1512.44 8.54 o 2 2 1 1198.76 1247.29 7.33 o 3 2 1 22.13 21.86 0.61 o 4 2 1 0.72 2.12 0.35 o 5 2 1 19.97 18.12 0.71 o -6 3 1 41.35 43.99 0.54 o -5 3 1 234.90 226.36 1.13 o -4 3 1 635.49 725.72 17.13 o -3 3 1 743.07 749.10 2.65 o -2 3 1 1484.95 1355.66 7.70 o -1 3 1 1276.79 1233.43 5.15 o 0 3 1 180.78 178.33 1.38 o 1 3 1 257.54 226.12 1.82 o 2 3 1 74.23 69.13 1.00 o 3 3 1 327.49 337.80 2.90 o 4 3 1 118.51 119.72 1.69 o 5 3 1 22.35 20.28 0.78 o -7 4 1 2.43 3.31 0.36 o -6 4 1 123.92 130.47 1.64 o -5 4 1 54.54 57.23 0.65 o -4 4 1 137.89 147.62 1.25 o -3 4 1 497.84 561.72 10.20 o -2 4 1 322.21 311.55 5.07 o -1 4 1 198.25 191.04 1.89 o 0 4 1 203.92 228.44 1.79 o 1 4 1 4.69 4.44 0.30 o 2 4 1 8.25 7.29 0.40 o 3 4 1 319.17 299.79 2.80 o 4 4 1 45.80 45.60 1.10 o -7 5 1 74.45 75.40 1.31 o -6 5 1 148.08 150.69 1.83 o -5 5 1 93.76 93.27 0.88 o -4 5 1 170.87 190.41 4.42 o -3 5 1 6.89 5.84 0.24 o -2 5 1 0.99 1.26 0.13 o -1 5 1 24.98 20.72 0.34 o 0 5 1 85.11 91.42 0.81 o 1 5 1 37.87 34.41 0.53 o 2 5 1 0.67 0.56 0.27 o 3 5 1 43.07 41.38 1.01 o -7 6 1 75.54 75.95 1.39 o -6 6 1 52.15 53.24 1.10 o -5 6 1 131.61 124.15 1.61 o -4 6 1 282.48 285.22 4.87 o -3 6 1 158.56 161.89 1.24 o -2 6 1 289.52 286.16 2.53 o -1 6 1 136.84 135.70 1.61 o 0 6 1 180.29 176.43 2.01 o 1 6 1 82.96 87.28 0.96 o 2 6 1 1.77 2.18 0.58 o 3 6 1 27.76 28.07 0.65 o -7 7 1 80.55 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823.80 3.73 o -1 -3 2 1289.15 1431.05 8.24 o 0 -3 2 221.35 237.91 1.26 o 1 -3 2 64.10 65.86 1.32 o 2 -3 2 79.74 65.44 0.80 o 3 -3 2 496.88 496.61 2.70 o 4 -3 2 536.36 559.71 22.77 o 5 -3 2 108.10 106.28 1.76 o 6 -3 2 91.42 96.27 1.06 o 7 -3 2 90.19 95.71 1.65 o -6 -2 2 81.07 78.16 1.46 o -5 -2 2 157.83 150.06 1.91 o -4 -2 2 701.86 625.97 4.34 o -3 -2 2 285.38 310.41 3.83 o -2 -2 2 39.54 27.82 0.56 o -1 -2 2 272.05 192.10 1.54 o 0 -2 2 188.36 229.30 5.51 o 1 -2 2 86.43 82.18 1.44 o 2 -2 2 219.70 204.94 4.64 o 3 -2 2 761.10 765.84 20.54 o 4 -2 2 569.55 563.41 3.04 o 5 -2 2 113.43 107.34 1.50 o 6 -2 2 26.65 30.16 0.87 o 7 -2 2 35.92 35.62 1.03 o -6 -1 2 187.89 186.99 2.24 o -5 -1 2 75.45 72.38 1.22 o -4 -1 2 350.70 324.53 2.58 o -3 -1 2 55.78 47.24 0.43 o -2 -1 2 123.87 90.56 1.78 o -1 -1 2 3707.55 3482.18 136.22 o 0 -1 2 4709.39 4687.08 25.85 o 1 -1 2 2256.48 1805.78 134.15 o 2 -1 2 347.45 328.30 1.66 o 3 -1 2 219.59 227.84 1.99 o 4 -1 2 170.48 157.38 1.71 o 5 -1 2 390.34 371.35 3.24 o 6 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