#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200624.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_2200624 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1141 _journal_page_last o1142 _publ_section_title ; 2,4,6-Collidine ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _chemical_name_common 2,4,6-Collidine _chemical_formula_moiety 'C8 H11 N' _chemical_formula_sum 'C8 H11 N' _chemical_formula_weight 121.18 _chemical_melting_point 230 _symmetry_cell_setting monoclinic 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' _cell_length_a 8.7773(5) _cell_length_b 20.3849(11) _cell_length_c 8.9935(4) _cell_angle_alpha 90.00 _cell_angle_beta 107.427(3) _cell_angle_gamma 90.00 _cell_volume 1535.29(14) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _exptl_crystal_density_diffrn 1.049 _diffrn_ambient_temperature 180(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 1.3594(2) .91500(9) 1.1117(2) .0369(5) Uani d . 1 . . N C2A 1.2878(3) .91572(11) .9567(3) .0372(6) Uani d . 1 . . C C3A 1.1226(3) .91440(11) .8918(3) .0386(6) Uani d . 1 . . C H3A 1.0765 .9144 .7818 .051(4) Uiso calc R 1 . . H C4A 1.0248(3) .91311(10) .9885(3) .0392(6) Uani d . 1 . . C C5A 1.1001(3) .91222(11) 1.1481(3) .0397(6) Uani d . 1 . . C H5A 1.0381 .9109 1.2184 .051(4) Uiso calc R 1 . . H C6A 1.2649(3) .91317(11) 1.2051(3) .0375(6) Uani d . 1 . . C C7A 1.3977(3) .91774(14) .8560(3) .0517(7) Uani d . 1 . . C H7AA 1.4762 .8823 .8866 .098(3) Uiso calc R 1 . . H H7BA 1.4531 .9601 .8694 .098(3) Uiso calc R 1 . . H H7CA 1.3350 .9122 .7465 .098(3) Uiso calc R 1 . . H C8A .8456(3) .91212(13) .9243(3) .0510(7) Uani d . 1 . . C H8AA .8013 .9501 .9639 .098(3) Uiso calc R 1 . . H H8BA .8044 .8717 .9570 .098(3) Uiso calc R 1 . . H H8CA .8144 .9140 .8103 .098(3) Uiso calc R 1 . . H C9A 1.3493(3) .91192(14) 1.3778(3) .0519(7) Uani d . 1 . . C H9AA 1.4208 .8739 1.4029 .098(3) Uiso calc R 1 . . H H9BA 1.2702 .9088 1.4347 .098(3) Uiso calc R 1 . . H H9CA 1.4117 .9522 1.4081 .098(3) Uiso calc R 1 . . H N1B .9841(2) .85586(9) .4930(2) .0411(5) Uani d . 1 . . N C2B 1.0232(3) .79541(11) .4565(3) .0416(6) Uani d . 1 . . C C3B .9255(3) .75946(12) .3343(3) .0445(6) Uani d . 1 . . C H3B .9590 .7174 .3107 .051(4) Uiso calc R 1 . . H C4B .7790(3) .78423(12) .2460(3) .0419(6) Uani d . 1 . . C C5B .7392(3) .84653(12) .2841(3) .0399(6) Uani d . 1 . . C H5B .6404 .8657 .2268 .051(4) Uiso calc R 1 . . H C6B .8433(3) .88085(12) .4059(3) .0392(6) Uani d . 1 . . C C7B 1.1806(3) .76838(14) .5575(4) .0578(8) Uani d . 1 . . C H7AB 1.2513 .8047 .6055 .098(3) Uiso calc R 1 . . H H7BB 1.2306 .7423 .4932 .098(3) Uiso calc R 1 . . H H7CB 1.1619 .7405 .6391 .098(3) Uiso calc R 1 . . H C8B .6669(4) .74532(16) .1172(3) .0609(8) Uani d . 1 . . C H8AB .5869 .7747 .0504 .098(3) Uiso calc PR .49(4) . . H H8BB .6133 .7120 .1621 .098(3) Uiso calc PR .49(4) . . H H8CB .7273 .7239 .0552 .098(3) Uiso calc PR .49(4) . . H H8DB .6980 .6990 .1281 .098(3) Uiso calc PR .51(4) . . H H8EB .6717 .7618 .0164 .098(3) Uiso calc PR .51(4) . . H H8FB .5577 .7498 .1233 .098(3) Uiso calc PR .51(4) . . H C9B .8038(3) .94906(13) .4465(4) .0578(8) Uani d . 1 . . C H9AB .8214 .9521 .5592 .098(3) Uiso calc R 1 . . H H9BB .6917 .9588 .3914 .098(3) Uiso calc R 1 . . H H9CB .8726 .9807 .4155 .098(3) 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 .0324(11) .0377(11) .0391(11) .0020(8) .0084(8) .0019(8) C2A .0332(12) .0376(13) .0395(13) .0005(10) .0088(10) .0040(9) C3A .0349(13) .0386(13) .0389(13) .0009(10) .0059(10) .0048(10) C4A .0325(13) .0306(12) .0522(14) -.0004(9) .0091(11) .0029(10) C5A .0372(13) .0376(13) .0470(14) .0013(10) .0165(11) .0010(10) C6A .0373(13) .0340(12) .0411(13) .0010(9) .0116(10) .0011(9) C7A .0413(15) .0690(18) .0474(15) .0037(13) .0174(12) .0062(13) C8A .0293(13) .0515(16) .0681(18) -.0022(11) .0084(12) .0052(12) C9A .0490(16) .0683(18) .0378(14) .0018(13) .0123(12) -.0027(12) N1B .0346(11) .0420(11) .0449(11) .0024(9) .0091(9) .0061(9) C2B .0324(13) .0397(13) .0512(14) .0013(10) .0103(11) .0071(11) C3B .0377(14) .0423(14) .0536(15) .0012(11) .0140(12) -.0014(11) C4B .0354(13) .0512(15) .0403(13) -.0016(11) .0133(11) -.0007(10) C5B .0308(12) .0525(15) .0364(12) .0050(10) .0101(10) .0082(10) C6B .0332(13) .0427(13) .0428(13) .0043(10) .0131(10) .0079(10) C7B .0397(16) .0497(16) .0745(19) .0076(12) .0028(14) .0085(13) C8B .0492(17) .074(2) .0540(16) -.0015(14) .0078(13) -.0152(14) C9B .0476(17) .0473(16) .074(2) .0065(13) .0116(14) -.0012(13) 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 . 1.345(3) no N1A C2A . 1.347(3) no C2A C3A . 1.392(3) no C2A C7A . 1.508(3) no C3A C4A . 1.393(3) no C3A H3A . .950 no C4A C5A . 1.389(3) no C4A C8A . 1.505(3) no C5A C6A . 1.383(3) no C5A H5A . .950 no C6A C9A . 1.508(3) no C7A H7AA . .980 no C7A H7BA . .980 no C7A H7CA . .980 no C8A H8AA . .980 no C8A H8BA . .980 no C8A H8CA . .980 no C9A H9AA . .980 no C9A H9BA . .980 no C9A H9CA . .980 no N1B C2B . 1.346(3) no N1B C6B . 1.349(3) no C2B C3B . 1.384(3) no C2B C7B . 1.512(3) no C3B C4B . 1.388(3) no C3B H3B . .950 no C4B C5B . 1.387(3) no C4B C8B . 1.502(4) no C5B C6B . 1.387(3) no C5B H5B . .950 no C6B C9B . 1.504(4) no C7B H7AB . .980 no C7B H7BB . .980 no C7B H7CB . .980 no C8B H8AB . .980 no C8B H8BB . .980 no C8B H8CB . .980 no C8B H8DB . .980 no C8B H8EB . .980 no C8B H8FB . .980 no C9B H9AB . .980 no C9B H9BB . .980 no C9B H9CB . .980 no _cod_database_code 2200624