#------------------------------------------------------------------------------ #$Date: 2013-08-29 16:37:19 +0100 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/07/2200702.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_2200702 loop_ _publ_author_name 'Bond, Andrew D.' 'Davies, John E.' 'Kirby, Anthony J.' _publ_section_title ; 2,6-Lutidine ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1242 _journal_page_last o1244 _journal_volume 57 _journal_year 2001 _chemical_formula_iupac 'C7 H9 N' _chemical_formula_moiety 'C7 H9 N' _chemical_formula_sum 'C7 H9 N' _chemical_formula_weight 107.15 _chemical_melting_point 267 _chemical_name_common 2,6-Lutidine _chemical_name_systematic 2,6-Dimethylpyridine _space_group_IT_number 43 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'F 2 -2d' _symmetry_space_group_name_H-M 'F d d 2' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 13.782(3) _cell_length_b 14.805(3) _cell_length_c 6.3170(10) _cell_measurement_reflns_used 1553 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 27.48 _cell_measurement_theta_min 1.00 _cell_volume 1288.9(4) _computing_cell_refinement 'HKL SCALEPACK (Otwinowski & Minor, 1997)' _computing_data_collection 'COLLECT (Nonius, 1998)' _computing_data_reduction ; HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK ; _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 .970 _diffrn_measured_fraction_theta_max .970 _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 .71073 _diffrn_reflns_av_R_equivalents .0341 _diffrn_reflns_av_sigmaI/netI .0476 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 1429 _diffrn_reflns_theta_full 27.39 _diffrn_reflns_theta_max 27.39 _diffrn_reflns_theta_min 3.81 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu .066 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.104 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cylinder _exptl_crystal_F_000 464 _exptl_crystal_size_rad .15 _refine_diff_density_max .215 _refine_diff_density_min -.176 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 46 _refine_ls_number_reflns 387 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.103 _refine_ls_R_factor_all .0618 _refine_ls_R_factor_gt .0567 _refine_ls_shift/su_max .007 _refine_ls_shift/su_mean .001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.8716P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1397 _reflns_number_gt 351 _reflns_number_total 387 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file na6108.cif _[local]_cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_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 (11 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_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 (11 times). '_geom_angle_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 (16 times). '_geom_torsion_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 (5 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2200702 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/4, y+1/4, z+1/4' 'x+1/4, -y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' '-x+1/4, y+3/4, z+3/4' 'x+1/4, -y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' '-x+3/4, y+1/4, z+3/4' 'x+3/4, -y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' '-x+3/4, y+3/4, z+1/4' 'x+3/4, -y+3/4, z+1/4' 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 .0000 .5000 .0817(4) .0299(8) Uani d S 1 . . N C2 .0155(2) .57658(18) .1892(3) .0325(8) Uani d . 1 . . C C3 .0153(2) .5788(2) .4104(4) .0359(8) Uani d . 1 . . C H3 .030(3) .637(2) .483(6) .050(11) Uiso d . 1 . . H C4 .0000 .5000 .5226(7) .0385(11) Uani d S 1 . . C H4 .0000 .5000 .665(8) .026(11) Uiso d S 1 . . H C7 .0315(2) .66065(19) .0612(6) .0459(8) Uani d . 1 . . C H7A .0658 .6453 -.0698 .078(7) Uiso calc R 1 . . H H7B .0704 .7036 .1432 .078(7) Uiso calc R 1 . . H H7C -.0313 .6880 .0265 .078(7) 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 .0301(14) .0398(18) .0198(19) -.0056(13) .000 .000 C2 .0310(17) .038(2) .0286(19) -.0029(11) -.0009(11) .0026(11) C3 .0373(19) .042(2) .0280(15) .0042(11) -.0016(12) -.0053(12) C4 .039(2) .053(3) .024(2) .0097(17) .000 .000 C7 .0536(16) .0422(16) .0420(18) -.0118(12) -.0056(17) .0076(16) 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 C2 . 1.339(3) n N1 C2 2_565 1.339(3) n C2 C3 . 1.397(3) n C2 C7 . 1.500(4) n C3 C4 . 1.381(4) n C3 H3 . 1.00(4) n C4 C3 2_565 1.381(4) n C4 H4 . .90(5) n C7 H7A . .9800 n C7 H7B . .9800 n C7 H7C . .9800 n 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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C2 N1 C2 . 2_565 119.0(3) n N1 C2 C3 . . 121.8(3) n N1 C2 C7 . . 116.90(19) n C3 C2 C7 . . 121.3(3) n C4 C3 C2 . . 119.6(3) n C4 C3 H3 . . 122(2) n C2 C3 H3 . . 118(2) n C3 C4 C3 2_565 . 118.2(4) n C3 C4 H4 2_565 . 120.9(2) n C3 C4 H4 . . 120.9(2) n C2 C7 H7A . . 109.5 n C2 C7 H7B . . 109.5 n H7A C7 H7B . . 109.5 n C2 C7 H7C . . 109.5 n H7A C7 H7C . . 109.5 n H7B C7 H7C . . 109.5 n loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C2 N1 C2 C3 2_565 . -.5(3) n C2 N1 C2 C7 2_565 . -179.4(3) n N1 C2 C3 C4 . . .9(5) n C7 C2 C3 C4 . . 179.8(2) n C2 C3 C4 C3 . 2_565 -.4(2) n _cod_database_fobs_code 2200702