#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224566.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_2224566_Fobs loop_ _publ_author_name 'Nabid, Mohammad Reza' 'Tabatabaei Rezaei, Seyed Jamal' 'Fazaeli, Yousef' 'Ng, Seik Weng' _publ_section_title ; 1'-Methyl-2-oxo-5'-phenylspiro[indoline-3,3'-pyrrolidine]-4',4'-dicarbonitrile ; _journal_coeditor_code BT5137 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o145 _journal_volume 66 _journal_year 2010 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 101.888 _cell_angle_gamma 90.000 _cell_length_a 14.3750 _cell_length_b 15.8411 _cell_length_c 30.7348 _exptl_crystal_F_000 2752.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file bt5137Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Cc' _shelx_refln_list_code 4 _shelx_f_calc_maximum 782.26 _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+1/2' 'x+1/2, y+1/2, 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 145832.34 170615.52 3955.46 o 4 0 0 213947.69 250296.08 5793.88 o 6 0 0 9461.16 11533.83 293.83 o 8 0 0 557.85 620.73 34.10 o 10 0 0 4804.04 5440.67 180.12 o 12 0 0 1166.27 1222.53 81.25 o 14 0 0 1476.07 1530.99 112.63 o 16 0 0 49.04 76.49 64.30 o 18 0 0 163.93 240.42 79.29 o 1 1 0 4792.73 1895.62 251.24 o 3 1 0 2418.60 1368.04 74.33 o 5 1 0 14285.41 10627.89 199.00 o 7 1 0 213.41 194.89 18.53 o 9 1 0 658.52 707.11 26.59 o 11 1 0 752.33 777.76 29.70 o 13 1 0 83.79 72.85 38.64 o 15 1 0 678.89 732.75 63.13 o 17 1 0 99.03 37.00 48.47 o 0 2 0 9.18 -8.91 5.94 o 2 2 0 39416.99 49568.32 975.04 o 4 2 0 668.81 1109.50 28.51 o 6 2 0 3570.05 4111.11 78.63 o 8 2 0 5541.61 6364.09 113.89 o 10 2 0 185.55 247.86 18.96 o 12 2 0 407.59 421.54 41.30 o 14 2 0 52.67 25.34 39.73 o 16 2 0 96.31 137.56 46.35 o 18 2 0 18.18 -71.22 47.48 o 1 3 0 13536.98 7637.81 143.13 o 3 3 0 9899.45 7216.99 165.82 o 5 3 0 5181.22 4131.40 132.98 o 7 3 0 1763.59 1570.41 37.01 o 9 3 0 546.13 608.29 24.18 o 11 3 0 61.80 36.12 21.83 o 13 3 0 158.56 148.11 41.93 o 15 3 0 66.06 76.03 43.04 o 17 3 0 26.38 31.19 66.67 o 0 4 0 35975.73 45663.43 1064.04 o 2 4 0 20145.76 23431.91 387.01 o 4 4 0 2711.19 3457.71 68.53 o 6 4 0 604.94 713.61 25.47 o 8 4 0 459.47 450.43 20.52 o 10 4 0 276.09 260.70 19.67 o 12 4 0 1380.68 1625.51 53.78 o 14 4 0 198.50 200.81 45.40 o 16 4 0 29.69 54.52 44.44 o 1 5 0 5542.43 4167.54 107.19 o 3 5 0 2438.33 1897.38 56.82 o 5 5 0 3867.43 3287.55 98.47 o 7 5 0 543.35 477.92 25.04 o 9 5 0 2292.63 2082.74 52.60 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