#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:35:15 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181257 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/35/2233507.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_2233507_Fobs loop_ _publ_author_name 'Manzanera-Estrada, Mayra' 'Flores-Alamo, Marcos' 'Grevy M., Jean-Michel' 'Ruiz-Azuara, Lena' 'Ortiz-Frade, Luis' _publ_section_title ; Aqua[1,8-bis(pyridin-2-yl)-3,6-dithiaoctane-\k^4^N,S,S',N']copper(II) dinitrate acetonitrile monosolvate ; _journal_coeditor_code HY2502 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m135 _journal_page_last m136 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 79.895 _cell_angle_beta 71.500 _cell_angle_gamma 69.817 _cell_length_a 8.8409 _cell_length_b 10.8140 _cell_length_c 13.5141 _exptl_crystal_F_000 570.00 _reflns_d_resolution_high 0.8090 _cod_data_source_file hy2502Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cupdto in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.59 _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 2 0 0 230.71 232.07 11.59 o 3 0 0 346.45 357.96 15.71 o 4 0 0 16.46 39.33 6.97 o 5 0 0 1433.88 1331.68 25.41 o 6 0 0 5.09 5.39 7.70 o 7 0 0 0.14 -2.75 8.96 o 8 0 0 152.77 151.15 19.24 o 9 0 0 814.81 903.49 45.69 o -9 1 0 1.23 0.99 21.78 o -8 1 0 245.52 307.27 14.25 o -7 1 0 448.56 418.41 15.92 o -6 1 0 2888.83 2714.87 80.75 o -5 1 0 1792.18 1736.06 31.43 o -4 1 0 926.94 1069.46 19.22 o -3 1 0 583.93 594.09 21.25 o -2 1 0 5794.00 6084.25 28.15 o 2 1 0 2406.43 2297.28 24.14 o 3 1 0 693.89 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181.98 168.32 13.66 o -2 5 0 2733.57 2720.72 24.90 o -1 5 0 1999.11 1993.62 23.67 o 0 5 0 294.20 276.39 8.07 o 1 5 0 819.08 886.22 20.07 o 2 5 0 1433.52 1311.15 15.93 o 3 5 0 4387.26 4438.19 43.99 o 4 5 0 127.93 119.16 7.01 o 5 5 0 61.84 55.95 7.29 o 6 5 0 225.64 235.27 42.53 o 7 5 0 973.74 995.18 65.74 o 8 5 0 51.85 38.86 12.44 o 9 5 0 307.93 312.76 22.24 o 10 5 0 59.65 36.57 30.50 o -7 6 0 17.21 18.39 18.47 o -6 6 0 131.69 148.35 29.36 o -5 6 0 83.47 109.78 24.62 o -4 6 0 9.24 14.03 6.97 o -3 6 0 839.03 818.65 18.24 o -2 6 0 142.29 126.63 7.23 o -1 6 0 196.44 172.72 7.52 o 0 6 0 140.12 143.24 6.97 o 1 6 0 772.38 778.20 12.48 o 2 6 0 376.14 378.12 11.87 o 3 6 0 133.13 121.03 6.68 o 4 6 0 2036.42 2033.57 54.53 o 5 6 0 1645.53 1716.81 35.27 o 6 6 0 150.51 157.79 10.73 o 7 6 0 1756.75 1815.83 154.66 o 8 6 0 496.31 531.83 21.02 o 9 6 0 286.06 325.11 19.60 o 10 6 0 491.60 504.03 47.65 o -6 7 0 170.56 211.26 30.51 o -5 7 0 14.31 36.58 19.34 o -4 7 0 0.12 3.79 20.03 o -3 7 0 553.34 591.27 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314.57 320.69 37.64 o 6 12 0 924.30 956.52 56.84 o 2 13 0 38.89 38.57 21.50 o 3 13 0 145.05 134.15 28.88 o 4 13 0 50.66 57.45 24.30 o -6 -12 1 51.22 71.98 26.46 o -5 -12 1 8.38 17.50 22.92 o -4 -12 1 23.28 33.79 27.19 o -3 -12 1 616.39 596.10 45.86 o -2 -12 1 73.59 50.24 23.40 o -1 -12 1 131.07 129.55 28.59 o 0 -12 1 126.62 112.45 15.84 o 1 -12 1 185.55 174.39 18.90 o -7 -11 1 1.54 2.05 23.49 o -6 -11 1 359.45 390.31 40.88 o -5 -11 1 219.39 242.73 37.10 o -4 -11 1 144.91 113.99 28.63 o -3 -11 1 347.40 393.55 37.21 o -2 -11 1 378.61 361.85 36.72 o -1 -11 1 783.97 833.09 47.37 o 0 -11 1 51.22 62.64 14.24 o 1 -11 1 0.56 -1.56 13.80 o 2 -11 1 309.57 308.82 22.63 o -8 -10 1 247.20 248.32 37.57 o -7 -10 1 89.34 104.10 29.40 o -6 -10 1 92.74 123.85 29.66 o -5 -10 1 713.28 685.65 48.09 o -4 -10 1 122.12 124.16 28.12 o -3 -10 1 140.34 146.31 11.19 o -2 -10 1 486.24 480.52 18.50 o -1 -10 1 161.23 173.41 18.72 o 0 -10 1 97.87 116.34 14.76 o 1 -10 1 173.66 163.57 16.37 o 2 -10 1 292.36 273.12 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