#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/01/2200184.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_2200184_Fobs loop_ _publ_author_name 'Wang, Kezhi' 'Wang, Zheming' 'Yan, Chunhua' _publ_section_title ; 2-[4-(Dimethylamino)phenyl]ethylene-1,1-dinitrile ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o214 _journal_page_last o215 _journal_volume 57 _journal_year 2001 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.600 _cell_angle_gamma 90.000 _cell_length_a 3.9972 _cell_length_b 14.0618 _cell_length_c 9.5477 _exptl_crystal_F_000 208.00 _reflns_d_resolution_high 0.7694 _[local]_cod_data_source_file na6047Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00feb28a in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 36.36 _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+1/2, -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 0 244.82 214.51 5.69 o 2 0 0 19.50 16.61 0.39 o 3 0 0 12.11 12.05 0.30 o 4 0 0 0.67 1.00 0.14 o 5 0 0 0.55 1.25 0.98 o 1 1 0 54.20 63.95 1.61 o 2 1 0 59.55 58.90 0.89 o 3 1 0 69.46 75.81 1.08 o 4 1 0 0.22 0.48 0.16 o 5 1 0 0.11 1.64 0.82 o 1 2 0 217.63 231.70 5.35 o 2 2 0 5.25 4.49 0.11 o 3 2 0 7.85 6.78 0.16 o 4 2 0 1.79 1.41 0.21 o 5 2 0 0.58 1.80 0.71 o 1 3 0 460.12 440.40 8.28 o 2 3 0 58.75 56.72 0.87 o 3 3 0 0.16 0.30 0.14 o 4 3 0 5.98 6.04 0.23 o 5 3 0 4.60 6.68 0.91 o 0 4 0 76.38 71.01 2.33 o 1 4 0 37.09 33.95 0.60 o 2 4 0 98.94 89.53 1.38 o 3 4 0 16.07 14.59 0.32 o 4 4 0 3.25 2.85 0.23 o 1 5 0 116.47 120.62 2.17 o 2 5 0 21.83 22.29 0.39 o 3 5 0 7.49 7.44 0.23 o 4 5 0 9.92 9.67 0.32 o 0 6 0 32.64 35.61 1.08 o 1 6 0 114.68 110.70 2.19 o 2 6 0 41.71 42.38 0.64 o 3 6 0 31.28 30.84 0.46 o 4 6 0 5.98 5.88 0.30 o 1 7 0 61.65 61.13 1.08 o 2 7 0 5.49 6.09 0.16 o 3 7 0 2.54 2.46 0.11 o 4 7 0 3.39 3.72 0.30 o 0 8 0 785.50 897.92 23.66 o 1 8 0 2.37 3.22 0.16 o 2 8 0 4.24 4.38 0.14 o 3 8 0 61.88 65.08 1.01 o 4 8 0 0.87 1.41 0.27 o 1 9 0 26.54 26.43 0.50 o 2 9 0 2.08 2.08 0.14 o 3 9 0 28.60 28.86 0.53 o 4 9 0 1.48 1.25 0.32 o 0 10 0 23.51 23.30 0.62 o 1 10 0 5.70 5.77 0.21 o 2 10 0 21.54 20.16 0.39 o 3 10 0 13.33 12.82 0.32 o 4 10 0 0.89 0.96 0.32 o 1 11 0 17.61 19.97 0.43 o 2 11 0 51.49 54.12 0.96 o 3 11 0 2.12 1.69 0.16 o 4 11 0 0.04 -0.39 0.39 o 0 12 0 81.00 81.51 1.92 o 1 12 0 51.29 46.44 0.87 o 2 12 0 26.79 29.00 0.57 o 3 12 0 0.67 0.57 0.23 o 1 13 0 10.58 8.92 0.30 o 2 13 0 13.09 12.12 0.34 o 3 13 0 1.13 1.48 0.30 o 0 14 0 46.19 48.02 1.33 o 1 14 0 1.51 1.66 0.23 o 2 14 0 13.06 11.84 0.39 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