#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200862.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_2200862 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2002 _journal_volume 58 _journal_page_first o328 _journal_page_last o330 _publ_section_title ; 3,4-Lutidine ; loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _chemical_name_common 3,4-lutidine _chemical_formula_moiety 'C7 H9 N' _chemical_formula_sum 'C7 H9 N' _chemical_formula_iupac 'C7 H9 N' _chemical_formula_weight 107.15 _chemical_melting_point 261 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' 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 20.9006(8) _cell_length_b 20.6112(9) _cell_length_c 12.9921(3) _cell_angle_alpha 90.00 _cell_angle_beta 115.135(2) _cell_angle_gamma 90.00 _cell_volume 5066.9(3) _cell_formula_units_Z 32 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.124 _diffrn_ambient_temperature 150(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol N1A .23300(7) .60065(6) .01432(10) .0421(3) Uani d . 1 . . N C2A .26063(8) .64157(7) -.03603(12) .0394(3) Uani d . 1 . . C H2A .2424 .6398 -.1166 .048(2) Uiso calc R 1 . . H C3A .31361(7) .68629(7) .01988(11) .0323(3) Uani d . 1 . . C C4A .33999(7) .68930(7) .13817(11) .0329(3) Uani d . 1 . . C C5A .31180(8) .64716(7) .19112(12) .0363(3) Uani d . 1 . . C H5A .3287 .6478 .2715 .050(2) Uiso calc R 1 . . H C6A .25910(8) .60414(7) .12734(12) .0375(3) Uani d . 1 . . C H6A .2406 .5758 .1657 .047(2) Uiso calc R 1 . . H C7A .34097(8) .72962(8) -.04567(13) .0432(4) Uani d . 1 . . C H7AA .3154 .7205 -.1271 .0730(13) Uiso calc R 1 . . H H7AB .3915 .7215 -.0214 .0730(13) Uiso calc R 1 . . H H7AC .3338 .7751 -.0312 .0730(13) Uiso calc R 1 . . H C8A .39661(9) .73682(8) .20617(14) .0498(4) Uani d . 1 . . C H8AA .4119 .7284 .2874 .0730(13) Uiso calc R 1 . . H H8AB .3780 .7811 .1884 .0730(13) Uiso calc R 1 . . H H8AC .4370 .7320 .1871 .0730(13) Uiso calc R 1 . . H N1B .15531(6) .49769(6) .18226(10) .0391(3) Uani d . 1 . . N C2B .12057(7) .48533(7) .07082(12) .0355(3) Uani d . 1 . . C H2B .1335 .5098 .0206 .048(2) Uiso calc R 1 . . H C3B .06718(7) .43973(7) .02281(11) .0319(3) Uani d . 1 . . C C4B .04803(7) .40381(6) .09667(12) .0332(3) Uani d . 1 . . C C5B .08360(8) .41670(7) .21207(12) .0366(3) Uani d . 1 . . C H5B .0717 .3935 .2647 .050(2) Uiso calc R 1 . . H C6B .13596(8) .46290(7) .25080(12) .0367(3) Uani d . 1 . . C H6B .1595 .4704 .3304 .047(2) Uiso calc R 1 . . H C7B .03213(8) .43004(8) -.10363(12) .0437(4) Uani d . 1 . . C H7BA .0531 .4595 -.1399 .0730(13) Uiso calc R 1 . . H H7BB -.0185 .4391 -.1320 .0730(13) Uiso calc R 1 . . H H7BC .0389 .3851 -.1216 .0730(13) Uiso calc R 1 . . H C8B -.00871(9) .35304(8) .05216(15) .0505(4) Uani d . 1 . . C H8BA -.0152 .3333 .1157 .0730(13) Uiso calc R 1 . . H H8BB .0051 .3195 .0121 .0730(13) Uiso calc R 1 . . H H8BC -.0531 .3731 -.0004 .0730(13) Uiso calc R 1 . . H N1C .47325(7) .34998(7) -.02172(12) .0504(4) Uani d . 1 . . N C2C .50067(8) .39217(8) -.07027(13) .0449(4) Uani d . 1 . . C H2C .4799 .3939 -.1510 .048(2) Uiso calc R 1 . . H C3C .55689(8) .43360(7) -.01279(12) .0369(3) Uani d . 1 . . C C4C .58764(7) .43149(7) .10593(12) .0363(3) Uani d . 1 . . C C5C .56011(8) .38758(8) .15718(13) .0421(4) Uani d . 1 . . C H5C .5801 .3844 .2377 .050(2) Uiso calc R 1 . . H C6C .50382(8) .34839(8) .09192(14) .0458(4) Uani d . 1 . . C H6C .4860 .3189 .1296 .047(2) Uiso calc R 1 . . H C7C .58322(9) .47896(8) -.07719(14) .0493(4) Uani d . 1 . . C H7CA .5552 .4729 -.1590 .0730(13) Uiso calc R 1 . . H H7CB .6330 .4696 -.0578 .0730(13) Uiso calc R 1 . . H H7CC .5786 .5239 -.0566 .0730(13) Uiso calc R 1 . . H C8C .64820(9) .47483(9) .17554(14) .0517(4) Uani d . 1 . . C H8CA .6614 .4672 .2565 .0730(13) Uiso calc R 1 . . H H8CB .6341 .5203 .1572 .0730(13) Uiso calc R 1 . . H H8CC .6886 .4654 .1585 .0730(13) Uiso calc R 1 . . H N1D .39991(7) .24523(7) .14888(11) .0498(4) Uani d . 1 . . N C2D .36153(8) .23333(8) .03857(13) .0429(4) Uani d . 1 . . C H2D .3701 .2598 -.0142 .048(2) Uiso calc R 1 . . H C3D .31041(8) .18578(7) -.00550(12) .0378(3) Uani d . 1 . . C C4D .29759(8) .14682(7) .07185(13) .0401(3) Uani d . 1 . . C C5D .33786(9) .15837(8) .18685(13) .0452(4) Uani d . 1 . . C H5D .3310 .1326 .2420 .050(2) Uiso calc R 1 . . H C6D .38758(9) .20700(8) .22098(13) .0479(4) Uani d . 1 . . C H6D .4145 .2136 .3002 .047(2) Uiso calc R 1 . . H C7D .27101(9) .17719(9) -.13189(13) .0547(4) Uani d . 1 . . C H7DA .2880 .2089 -.1707 .0730(13) Uiso calc R 1 . . H H7DB .2204 .1838 -.1546 .0730(13) Uiso calc R 1 . . H H7DC .2789 .1332 -.1528 .0730(13) Uiso calc R 1 . . H C8D .24239(10) .09446(9) .03272(18) .0620(5) Uani d . 1 . . C H8DA .2429 .0712 .0989 .0730(13) Uiso calc R 1 . . H H8DB .2525 .0640 -.0165 .0730(13) Uiso calc R 1 . . H H8DC .1957 .1140 -.0098 .0730(13) Uiso calc R 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 N1A .0428(7) .0406(7) .0423(7) -.0108(6) .0175(6) -.0042(5) C2A .0423(8) .0411(8) .0346(7) -.0047(7) .0162(6) -.0016(6) C3A .0312(7) .0299(7) .0379(7) .0023(6) .0165(6) .0034(6) C4A .0290(7) .0285(7) .0380(7) .0010(6) .0112(6) .0015(5) C5A .0392(8) .0351(8) .0336(7) .0000(6) .0145(6) .0020(6) C6A .0404(8) .0340(8) .0414(8) -.0057(6) .0206(6) .0022(6) C7A .0441(9) .0427(9) .0477(9) -.0017(7) .0243(7) .0071(7) C8A .0455(9) .0462(10) .0473(9) -.0138(8) .0097(7) .0005(7) N1B .0366(7) .0401(7) .0396(7) -.0025(6) .0152(5) -.0012(5) C2B .0374(8) .0360(8) .0378(7) -.0001(6) .0204(6) .0050(6) C3B .0314(7) .0312(7) .0349(7) .0054(6) .0159(6) .0030(5) C4B .0325(7) .0265(7) .0423(8) .0022(6) .0174(6) .0018(6) C5B .0432(8) .0337(7) .0381(8) .0061(6) .0223(6) .0086(6) C6B .0376(8) .0384(8) .0319(7) .0054(6) .0126(6) .0002(6) C7B .0432(8) .0507(10) .0361(8) .0043(7) .0156(6) -.0003(7) C8B .0507(10) .0434(9) .0594(10) -.0119(8) .0254(8) -.0024(7) N1C .0469(8) .0502(8) .0525(8) -.0143(7) .0197(6) -.0051(6) C2C .0431(9) .0489(9) .0392(8) -.0055(7) .0142(7) -.0005(7) C3C .0342(7) .0330(8) .0446(8) .0016(6) .0179(6) .0020(6) C4C .0325(7) .0330(7) .0429(8) .0006(6) .0155(6) -.0030(6) C5C .0423(8) .0445(9) .0404(8) -.0006(7) .0184(7) .0012(6) C6C .0463(9) .0430(9) .0528(9) -.0068(7) .0257(7) .0025(7) C7C .0494(10) .0475(9) .0535(9) -.0023(8) .0244(8) .0088(8) C8C .0463(9) .0494(10) .0522(10) -.0108(8) .0140(8) -.0054(8) N1D .0521(8) .0485(8) .0500(8) -.0098(7) .0228(6) -.0029(6) C2D .0478(9) .0405(8) .0461(9) -.0027(7) .0253(7) .0053(7) C3D .0351(8) .0371(8) .0415(8) .0051(7) .0165(6) .0020(6) C4D .0368(8) .0339(8) .0540(9) .0016(7) .0236(7) .0019(6) C5D .0545(10) .0434(9) .0481(9) .0044(8) .0317(8) .0100(7) C6D .0519(10) .0516(10) .0396(8) .0004(8) .0188(7) -.0042(7) C7D .0517(10) .0616(11) .0432(9) .0057(9) .0129(7) .0006(8) C8D .0549(11) .0496(11) .0827(13) -.0127(9) .0304(10) .0006(9) 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 N1A C6A . 1.3335(18) no N1A C2A . 1.3393(19) no C2A C3A . 1.386(2) no C2A H2A . .950 no C3A C4A . 1.3963(19) no C3A C7A . 1.5047(19) no C4A C5A . 1.3855(19) no C4A C8A . 1.501(2) no C5A C6A . 1.382(2) no C5A H5A . .950 no C6A H6A . .950 no C7A H7AA . .980 no C7A H7AB . .980 no C7A H7AC . .980 no C8A H8AA . .980 no C8A H8AB . .980 no C8A H8AC . .980 no N1B C6B . 1.3328(18) no N1B C2B . 1.3399(18) no C2B C3B . 1.388(2) no C2B H2B . .950 no C3B C4B . 1.3985(19) no C3B C7B . 1.5010(19) no C4B C5B . 1.387(2) no C4B C8B . 1.501(2) no C5B C6B . 1.375(2) no C5B H5B . .950 no C6B H6B . .950 no C7B H7BA . .980 no C7B H7BB . .980 no C7B H7BC . .980 no C8B H8BA . .980 no C8B H8BB . .980 no C8B H8BC . .980 no N1C C6C . 1.337(2) no N1C C2C . 1.338(2) no C2C C3C . 1.386(2) no C2C H2C . .950 no C3C C4C . 1.397(2) no C3C C7C . 1.506(2) no C4C C5C . 1.385(2) no C4C C8C . 1.498(2) no C5C C6C . 1.381(2) no C5C H5C . .950 no C6C H6C . .950 no C7C H7CA . .980 no C7C H7CB . .980 no C7C H7CC . .980 no C8C H8CA . .980 no C8C H8CB . .980 no C8C H8CC . .980 no N1D C6D . 1.330(2) no N1D C2D . 1.335(2) no C2D C3D . 1.382(2) no C2D H2D . .950 no C3D C4D . 1.398(2) no C3D C7D . 1.502(2) no C4D C5D . 1.389(2) no C4D C8D . 1.502(2) no C5D C6D . 1.375(2) no C5D H5D . .950 no C6D H6D . .950 no C7D H7DA . .980 no C7D H7DB . .980 no C7D H7DC . .980 no C8D H8DA . .980 no C8D H8DB . .980 no C8D H8DC . .980 no