#------------------------------------------------------------------------------ #$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/05/2200598.cif $ #------------------------------------------------------------------------------ # # 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_2200598 loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' _publ_section_title ; 3-Picoline ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1087 _journal_page_last o1088 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C6 H7 N' _chemical_formula_moiety 'C6 H7 N' _chemical_formula_sum 'C6 H7 N' _chemical_formula_weight 93.13 _chemical_melting_point 254.9 _chemical_name_common 3-picoline _chemical_name_systematic 3-methylpyridine _space_group_IT_number 33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.3516(9) _cell_length_b 9.7925(10) _cell_length_c 5.7651(3) _cell_measurement_reflns_used 3581 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 527.94(8) _computing_cell_refinement 'HKL and SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction ; HKL, DENZO and SCALEPACK (Otwinowski & Minor, 1997) ; _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 120(2) _diffrn_measured_fraction_theta_full .988 _diffrn_measured_fraction_theta_max .988 _diffrn_measurement_device_type 'Nonius KappaCCD' _diffrn_measurement_method 'Thin-slice \w and \f' _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .7107 _diffrn_reflns_av_R_equivalents .0397 _diffrn_reflns_av_sigmaI/netI .0437 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2718 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 4.10 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .070 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.172 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 200 _exptl_crystal_size_rad .15 _refine_diff_density_max .171 _refine_diff_density_min -.155 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 665 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all .0415 _refine_ls_R_factor_gt .0398 _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.0757P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1059 _reflns_number_gt 643 _reflns_number_total 665 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bt6087.cif _[local]_cod_data_source_block I _cod_database_code 2200598 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' 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 N1 .81677(17) -.01946(16) 1.0686(3) .0269(4) Uani d . 1 . . N C2 .70900(19) .02815(16) .9380(3) .0231(4) Uani d . 1 . . C H2 .691(3) -.016(2) .789(5) .028(6) Uiso d . 1 . . H C3 .62234(17) .13911(16) .9967(3) .0211(4) Uani d . 1 . . C C4 .65209(18) .20425(18) 1.2061(3) .0239(4) Uani d . 1 . . C H4 .597(3) .286(3) 1.247(6) .042(7) Uiso d . 1 . . H C5 .7631(2) .15703(17) 1.3440(4) .0263(4) Uani d . 1 . . C H5 .783(2) .204(2) 1.495(5) .030(6) Uiso d . 1 . . H C6 .8417(2) .04500(19) 1.2694(4) .0263(5) Uani d . 1 . . C H6 .919(3) .011(2) 1.358(5) .043(7) Uiso d . 1 . . H C7 .5034(2) .18534(18) .8400(4) .0286(4) Uani d . 1 . . C H7A .4235 .2191 .9339 .071(6) Uiso calc R 1 . . H H7B .4710 .1084 .7449 .071(6) Uiso calc R 1 . . H H7C .5381 .2587 .7389 .071(6) 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 N1 .0241(7) .0239(7) .0326(9) .0023(6) .0034(7) .0003(7) C2 .0247(8) .0214(8) .0231(8) -.0018(6) .0027(8) -.0028(7) C3 .0192(7) .0201(7) .0239(8) -.0030(6) .0012(7) .0010(7) C4 .0225(8) .0216(8) .0275(10) .0009(6) .0013(8) -.0040(7) C5 .0268(9) .0249(8) .0273(9) -.0030(7) -.0009(8) -.0029(10) C6 .0205(8) .0266(8) .0319(11) -.0005(6) -.0022(7) .0026(8) C7 .0254(8) .0300(8) .0304(9) .0016(7) -.0057(8) -.0022(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 N1 C6 . 1.339(3) no N1 C2 . 1.342(2) no C2 C3 . 1.397(2) no C3 C4 . 1.393(2) no C3 C7 . 1.503(3) no C4 C5 . 1.387(3) no C5 C6 . 1.389(3) no loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag C6 N1 C2 116.88(15) no N1 C2 C3 124.75(17) no C4 C3 C2 116.75(17) no C4 C3 C7 122.05(16) no C2 C3 C7 121.20(17) no C5 C4 C3 119.57(16) no C4 C5 C6 118.82(19) no N1 C6 C5 123.23(18) no