#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007171.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_2007171 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 527 _journal_page_last 529 _publ_section_title ; Thiophene-2-carbaldehyde N-(2,4-Dinitrophenyl)-N-methylhydrazone ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Ayg\"un, Muhittin' 'I\,sik, \,Samil' '\"Ocal, N\"uket' 'Tahir, M.Nawaz' 'Kaban, \,Seniz' 'B\"uy\"ukg\"ung\"or, Orhan' _chemical_formula_sum 'C12 H10 N4 O4 S' _chemical_formula_weight 306.30 _symmetry_cell_setting 'monoclinic' 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' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 17.108(2) _cell_length_b 10.450(2) _cell_length_c 15.188(3) _cell_angle_alpha 90.00 _cell_angle_beta 93.33(5) _cell_angle_gamma 90.00 _cell_volume 2710.7(8) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.501 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .0347 _refine_ls_wR_factor_obs .0730 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 S1 .18514(3) .13764(5) .55939(4) .0574(2) Uani d . 1 . S O1A -.088(2) .7015(19) .743(2) .097(4) Uani d P .43(8) 1 O O1B -.114(2) .7087(11) .715(3) .100(6) Uani d P .57(8) 2 O O2 -.19182(11) .6249(2) .80233(13) .0981(6) Uani d . 1 . O O3 -.01764(9) .29261(14) .49004(9) .0607(4) Uani d . 1 . O O4 .06384(7) .41973(13) .55953(9) .0577(4) Uani d . 1 . O N1 -.13928(13) .6158(2) .75151(15) .0744(6) Uani d . 1 . N N2 .00476(9) .35404(14) .55485(10) .0440(3) Uani d . 1 . N N3 -.05425(9) .12396(14) .64379(10) .0467(4) Uani d . 1 . N N4 .02153(8) .11635(13) .61941(9) .0430(4) Uani d . 1 . N C1 -.07875(10) .2453(2) .66360(11) .0415(4) Uani d . 1 . C C2 -.04567(9) .3568(2) .63006(11) .0404(4) Uani d . 1 . C C3 -.06333(11) .4770(2) .65928(13) .0463(4) Uani d . 1 . C C4 -.11936(11) .4889(2) .72065(13) .0517(5) Uani d . 1 . C C5 -.15749(11) .3834(2) .75090(14) .0547(5) Uani d . 1 . C C6 -.13727(11) .2644(2) .72365(13) .0519(5) Uani d . 1 . C C7 -.10158(14) .0106(2) .6570(2) .0559(5) Uani d . 1 . C C8 .05237(11) .0074(2) .60498(12) .0451(4) Uani d . 1 . C C9 .13191(11) .0017(2) .57881(12) .0445(4) Uani d . 1 . C C10 .17475(13) -.1051(2) .5627(2) .0579(5) Uani d . 1 . C C11 .24959(13) -.0762(2) .5345(2) .0646(6) Uani d . 1 . C C12 .26335(13) .0491(2) .52966(15) .0599(5) Uani d . 1 . C H3 -.0418(10) .5456(18) .6373(12) .047(5) Uiso d . 1 . H H5 -.1967(12) .394(2) .7931(14) .069(6) Uiso d . 1 . H H6 -.1595(11) .197(2) .7456(13) .056(6) Uiso d . 1 . H H7A -.0982(12) -.050(2) .6083(15) .072(7) Uiso d . 1 . H H7B -.0799(13) -.038(2) .7091(16) .082(8) Uiso d . 1 . H H7C -.1556(14) .037(2) .6575(15) .078(7) Uiso d . 1 . H H8 .0260(10) -.0695(18) .6100(11) .045(5) Uiso d . 1 . H H10 .1548(12) -.182(2) .5711(14) .061(6) Uiso d . 1 . H H11 .2850(13) -.138(2) .5226(15) .077(7) Uiso d . 1 . H H12 .3093(13) .093(2) .5157(14) .070(7) Uiso d . 1 . H 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 S1 .0638(3) .0427(3) .0677(3) -.0012(2) .0205(3) -.0011(2) O1A .102(9) .069(5) .121(9) .011(6) .022(8) -.031(5) O1B .115(10) .050(3) .141(11) .000(4) .051(9) -.006(4) O2 .0879(12) .0994(14) .1110(15) .0270(11) .0393(11) -.0248(12) O3 .0818(11) .0595(9) .0418(8) -.0091(8) .0124(7) -.0032(7) O4 .0465(7) .0609(8) .0672(9) -.0086(7) .0176(6) .0065(7) N1 .0740(14) .0671(13) .0836(15) .0138(11) .0183(12) -.0126(12) N2 .0470(8) .0417(8) .0443(9) .0010(7) .0110(7) .0084(7) N3 .0472(8) .0438(8) .0502(9) -.0076(7) .0113(7) .0045(7) N4 .0465(8) .0412(8) .0418(8) -.0022(6) .0080(7) .0028(6) C1 .0376(9) .0484(10) .0385(9) -.0027(8) .0034(7) .0057(8) C2 .0369(9) .0466(9) .0381(9) -.0014(8) .0060(7) .0030(8) C3 .0443(10) .0468(11) .0482(11) -.0006(8) .0047(8) .0036(9) C4 .0487(10) .0567(12) .0500(11) .0111(9) .0059(9) -.0023(9) C5 .0441(11) .0727(14) .0485(12) .0085(10) .0131(9) .0039(10) C6 .0465(11) .0599(12) .0507(12) -.0031(9) .0140(9) .0119(10) C7 .0601(13) .0521(12) .0559(13) -.0178(10) .0072(10) .0039(11) C8 .0579(11) .0383(10) .0396(10) -.0058(8) .0055(8) .0017(8) C9 .0563(10) .0388(9) .0387(10) .0007(8) .0042(8) .0000(8) C10 .0650(13) .0414(11) .0670(14) .0049(10) .0016(11) .0003(10) C11 .0576(13) .0598(14) .077(2) .0175(11) .0044(11) -.0093(12) C12 .0545(12) .0651(14) .0610(13) .0025(11) .0099(10) -.0015(11) 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 S1 C12 . 1.709(2) yes S1 C9 . 1.722(2) yes O1A N1 . 1.27(2) yes O1B N1 . 1.207(13) yes O2 N1 . 1.222(2) yes O3 N2 . 1.218(2) yes O4 N2 . 1.220(2) yes N1 C4 . 1.453(3) yes N2 C2 . 1.471(2) yes N3 N4 . 1.371(2) yes N3 C1 . 1.375(2) yes N3 C7 . 1.455(2) yes N4 C8 . 1.279(2) yes C1 C2 . 1.404(2) ? C1 C6 . 1.407(3) ? C2 C3 . 1.372(3) ? C3 C4 . 1.381(3) ? C3 H3 . .88(2) ? C4 C5 . 1.374(3) ? C5 C6 . 1.361(3) ? C5 H5 . .96(2) ? C6 H6 . .88(2) ? C7 H7A . .98(2) ? C7 H7B . .99(2) ? C7 H7C . .96(2) ? C8 C9 . 1.441(3) yes C8 H8 . .93(2) ? C9 C10 . 1.364(3) yes C10 C11 . 1.406(3) yes C10 H10 . .88(2) ? C11 C12 . 1.334(3) yes C11 H11 . .91(2) ? C12 H12 . .95(2) ? _cod_database_code 2007171