#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/76/2217676.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_2217676_Fobs loop_ _publ_author_name 'Kai, Zhao' 'Yin, Xian-Hong' 'Yu, Feng' 'Zhu, Jie' 'Lin, Cui-Wu' _publ_section_title ; Bis[6-(3,5-dimethyl-1H-pyrazol-1-yl)picolinato-\k^2^N^1^,O^2^]cadmium(II) 1.75-hydrate ; _journal_coeditor_code TK2242 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m434 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 63.905 _cell_angle_beta 72.253 _cell_angle_gamma 82.688 _cell_length_a 9.7503 _cell_length_b 11.4398 _cell_length_c 12.8429 _exptl_crystal_F_000 583.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file tk2242Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 071230a in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 228.93 _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 1.46 -3.35 2.24 o 2 0 0 15813.02 17901.75 502.32 o 3 0 0 402.56 490.28 20.45 o 4 0 0 3444.02 3791.95 114.50 o 5 0 0 1065.81 1250.41 46.15 o 7 0 0 563.19 586.58 30.71 o 8 0 0 1161.13 1110.50 29.98 o 9 0 0 786.44 705.54 23.78 o 10 0 0 164.05 141.97 17.78 o -9 1 0 19.43 28.01 9.80 o -8 1 0 303.13 277.94 21.72 o -7 1 0 249.30 254.29 12.51 o -6 1 0 1150.31 1233.77 28.94 o -4 1 0 1113.91 1137.24 39.66 o -3 1 0 5517.79 6174.38 176.99 o -2 1 0 2695.73 3253.80 94.48 o -1 1 0 10083.00 12594.16 362.92 o 0 1 0 1549.55 1175.94 36.09 o 1 1 0 2034.51 2103.18 65.55 o 2 1 0 4517.36 5217.00 150.85 o 3 1 0 4177.79 4518.95 133.23 o 4 1 0 104.92 144.72 13.47 o 5 1 0 476.71 360.15 21.67 o 7 1 0 1580.73 1575.00 37.24 o 8 1 0 143.98 149.46 14.03 o 9 1 0 58.08 48.52 15.76 o 10 1 0 42.86 58.91 12.01 o 11 1 0 67.37 48.35 19.38 o -10 2 0 26.38 38.60 20.66 o -9 2 0 641.53 599.63 36.78 o -8 2 0 225.01 161.76 22.68 o -7 2 0 343.00 309.04 11.90 o -6 2 0 267.04 271.82 9.96 o -5 2 0 786.23 781.27 16.74 o -4 2 0 3914.16 4649.10 141.80 o -3 2 0 3699.96 3992.36 120.83 o -2 2 0 3486.03 4061.93 121.15 o -1 2 0 1358.83 1379.60 43.81 o 0 2 0 1772.30 1667.22 35.71 o 1 2 0 296.03 227.36 12.27 o 2 2 0 6111.23 6180.44 127.37 o 3 2 0 78.60 93.57 7.30 o 4 2 0 7303.82 8361.10 243.20 o 5 2 0 250.13 202.07 18.10 o 7 2 0 0.17 2.16 10.09 o 8 2 0 1587.11 1476.46 37.36 o 9 2 0 22.48 20.99 9.60 o 10 2 0 201.65 186.62 15.79 o -10 3 0 519.65 424.10 33.01 o -9 3 0 10.81 -1.86 16.03 o -8 3 0 649.85 635.29 37.21 o -7 3 0 39.33 62.94 15.87 o -6 3 0 658.88 702.81 16.21 o -5 3 0 87.21 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