#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/73/2007305.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2007305 loop_ _publ_author_name ' Philip J. Cox' ' Abu T. Md. Anisuzzaman' ' R. Howard Pryce-Jones' ' Graham G. Skellern' ' Alastair J. Florence' ' Norman Shankland' _publ_section_title ; 2-Amino-5-nitrobenzophenone and 2-Methylamino-2'-fluoro-5-nitrobenzophenone ; _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 856 _journal_page_last 859 _journal_volume 54 _journal_year 1998 _chemical_formula_moiety 'C13 H10 N2 O3' _chemical_formula_sum 'C13 H10 N2 O3' _chemical_formula_weight 242.23 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.00 _cell_angle_beta 98.87(4) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.7358(15) _cell_length_b 14.693(2) _cell_length_c 13.1120(12) _cell_measurement_temperature 150(2) _cell_volume 1091.8(3) _diffrn_ambient_temperature 150(2) _exptl_crystal_density_diffrn 1.474 _refine_ls_R_factor_obs .0378 _refine_ls_wR_factor_obs .0718 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times). '_geom_bond_publ_flag' value 'N' changed to 'n' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2007305 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 .0242(10) .0369(10) .0380(10) -.0002(8) .0014(8) .0000(9) O2 .0357(11) .0354(11) .0462(12) .0119(8) .0097(9) -.0022(9) O3 .0405(11) .0383(11) .0309(11) .0048(8) -.0049(9) .0050(9) N1 .0316(13) .0401(13) .0250(12) .0068(10) -.0041(11) -.0037(10) N2 .0309(13) .0262(12) .0315(13) -.0026(10) .0049(12) .0032(11) C2 .0235(14) .0223(13) .0269(14) -.0066(11) .0016(12) .0025(12) C3 .0381(15) .0274(14) .0210(13) -.0041(12) .0057(12) -.0068(12) C4 .0324(15) .0224(13) .0274(15) .0011(11) .0043(12) -.0047(12) C5 .0245(13) .0175(12) .0240(13) -.0012(10) .0024(12) .0028(11) C6 .0282(14) .0225(13) .0214(14) -.0053(11) -.0003(12) .0021(11) C1 .0232(14) .0214(13) .0239(14) -.0025(11) .0017(12) .0003(11) C7 .031(2) .0189(13) .0303(14) -.0035(11) .0096(13) .0044(11) C8 .0223(13) .0224(13) .0259(14) .0011(11) .0049(12) .0002(11) C9 .0355(15) .0254(13) .0268(14) -.0010(12) .0111(12) -.0018(12) C10 .0301(14) .0259(14) .036(2) -.0037(11) .0029(13) -.0043(12) C11 .040(2) .0264(14) .0274(15) .0061(12) .0020(13) -.0051(12) C12 .039(2) .0302(14) .0264(14) .0061(12) .0097(13) -.0001(12) C13 .0265(13) .0272(14) .0326(15) .0012(11) .0056(12) .0018(12) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol O1 -.5359(3) .41489(11) .05411(12) .0334(4) Uani d . 1 . O O2 .4664(3) .15099(11) .01306(13) .0388(5) Uani d . 1 . O O3 .4238(3) .21949(11) .15571(13) .0377(5) Uani d . 1 . O N1 -.4736(3) .35760(13) -.13255(14) .0331(5) Uani d . 1 . N H1A -.5190(3) .34549(13) -.19671(14) .027(2) Uiso calc R 1 . H H1B -.5581(3) .39209(13) -.09989(14) .027(2) Uiso calc R 1 . H N2 .3572(3) .20151(13) .0632(2) .0295(5) Uani d . 1 . N C1 -.1887(4) .34144(14) .0220(2) .0230(6) Uani d . 1 . C C2 -.2716(4) .32282(15) -.0836(2) .0245(6) Uani d . 1 . C C3 -.1347(4) .26626(15) -.1384(2) .0287(6) Uani d . 1 . C H3 -.1835(4) .25601(15) -.2084(2) .027(2) Uiso calc R 1 . H C4 .0677(4) .22643(15) -.0905(2) .0274(6) Uani d . 1 . C H4 .1551(4) .18875(15) -.1273(2) .027(2) Uiso calc R 1 . H C5 .1412(4) .24266(14) .0130(2) .0221(5) Uani d . 1 . C C6 .0188(4) .29928(14) .0677(2) .0245(6) Uani d . 1 . C H6 .0750(4) .31002(14) .1370(2) .027(2) Uiso calc R 1 . H C7 -.3247(4) .39855(15) .0832(2) .0261(6) Uani d . 1 . C C8 -.2108(4) .43948(14) .1819(2) .0234(5) Uani d . 1 . C C9 .0056(4) .48268(15) .1928(2) .0286(6) Uani d . 1 . C H9 .0940(4) .48134(15) .1390(2) .027(2) Uiso calc R 1 . H C10 .0911(4) .5278(2) .2832(2) .0310(6) Uani d . 1 . C H10 .2356(4) .5577(2) .2895(2) .027(2) Uiso calc R 1 . H C11 -.0351(4) .5290(2) .3634(2) .0316(6) Uani d . 1 . C H11 .0243(4) .5593(2) .4242(2) .027(2) Uiso calc R 1 . H C12 -.2514(4) .4852(2) .3547(2) .0312(6) Uani d . 1 . C H12 -.3370(4) .4852(2) .4094(2) .027(2) Uiso calc R 1 . H C13 -.3368(4) .4418(2) .2639(2) .0287(6) Uani d . 1 . C H13 -.4831(4) .4133(2) .2572(2) .027(2) Uiso calc R 1 . H loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag O3 N2 . 1.243(2) y O2 N2 . 1.225(2) y O1 C7 . 1.236(2) y N1 C2 . 1.336(3) y N2 C5 . 1.443(3) y C2 C3 . 1.413(3) n C2 C1 . 1.420(3) n C3 C4 . 1.364(3) n C4 C5 . 1.378(3) n C5 C6 . 1.362(3) n C6 C1 . 1.392(3) n C1 C7 . 1.466(3) n C7 C8 . 1.485(3) n C8 C9 . 1.382(3) n C8 C13 . 1.385(3) n C9 C10 . 1.381(3) n C10 C11 . 1.366(3) n C11 C12 . 1.386(3) n C12 C13 . 1.373(3) n