#------------------------------------------------------------------------------ #$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $ #$Revision: 32112 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003690.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_2003690 loop_ _publ_author_name 'Suh, M. C.' 'Kim, S. N.' 'Lee, H. J.' 'Shim, S. C.' 'Suh, I.-H.' 'Lee, J.-H.' 'Park, J.-R.' _publ_section_title ; 6-(2-Pyridyl)-3,5-hexadiyn-1-ol ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1416 _journal_page_last 1418 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'C11 H9 N1 O1' _chemical_formula_sum 'C11 H9 N O' _chemical_formula_weight 171.847 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _atom_type_scat_source 'SHELX76 (Sheldrick, 1976)' _cell_angle_alpha 90 _cell_angle_beta 96.89(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.611(2) _cell_length_b 5.423(6) _cell_length_c 12.191(2) _cell_measurement_reflns_used 24 _cell_measurement_temperature 297 _cell_measurement_theta_max 14.11 _cell_measurement_theta_min 11.38 _cell_volume 959.0(11) _computing_cell_refinement 'SDP. Structure Determination Package' _computing_data_collection 'SDP. Structure Determination Package (Enraf-Nonius, 1985)' _computing_data_reduction 'SDP. Structure Determination Package' _computing_molecular_graphics 'ORTEP (Johnson, 1975)' _computing_publication_material 'GEOM (1978)' _computing_structure_refinement 'SHELX76 (Sheldrick, 1976)' _computing_structure_solution 'SDP. Structure Determination Package (Enraf-Nonius, 1985)' _diffrn_measurement_device 'Enraf-Nonius CAD4' _diffrn_measurement_method \w/2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 1716 _diffrn_reflns_theta_max 23 _diffrn_standards_decay_% <1 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.07 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.19 _exptl_crystal_description needle _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.17 _refine_diff_density_max 0.287 _refine_diff_density_min -0.229 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 2.7130 _refine_ls_hydrogen_treatment refall _refine_ls_number_parameters 154 _refine_ls_number_reflns 824 _refine_ls_R_factor_obs 0.0664 _refine_ls_shift/esd_max 0.026 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme '1/[\s^2^(F) + 0.000116F^2^]' _refine_ls_wR_factor_obs 0.0633 _reflns_number_observed 824 _reflns_number_total 1683 _reflns_observed_criterion >4\s(F) _[local]_cod_data_source_file kh1007.cif _[local]_cod_data_source_block kh1007a _[local]_cod_cif_authors_sg_H-M 'P 21/a' _[local]_cod_chemical_formula_sum_orig 'C11 H9 N1 O1' _cod_original_cell_volume 958.9952 _cod_database_code 2003690 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,z -x,-y,-z 1/2-x,1/2+y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv O .4275(3) -.8174(10) .8124(3) .137(2) N .4157(3) .1207(7) .1614(3) .076(2) C(1) .4083(5) .2737(12) .0758(5) .088(3) C(2) .3437(5) .4575(13) .0592(6) .095(3) C(3) .2829(5) .4870(12) .1341(5) .093(3) C(4) .2883(4) .3320(11) .2226(5) .079(2) C(5) .3549(3) .1529(9) .2347(4) .067(2) C(6) .3629(3) -.0157(9) .3262(4) .071(2) C(7) .3678(3) -.1591(10) .3991(4) .075(2) C(8) .3744(3) -.3337(11) .4796(4) .088(2) C(9) .3793(3) -.4890(13) .5448(5) .106(3) C(10) .3873(6) -.7073(16) .6253(6) .116(4) C(11) .4294(6) -.6120(17) .7308(6) .123(4) H(2) .452(3) .241(8) .025(3) 82(16) H(3) .346(3) .552(8) .001(4) 95(19) H(4) .234(3) .605(8) .127(3) 90(18) H(5) .248(3) .338(8) .272(3) 80(17) H(11A) .330(4) -.760(10) .642(4) 134(25) H(11B) .433(5) -.839(12) .618(6) 185(36) H(12A) .393(3) -.481(9) .740(4) 98(20) H(12B) .495(4) -.556(9) .719(4) 123(22) H(0) .529(6) -.067(15) .197(7) 239(44) 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 C(1) N C(5) 116.3(5) yes N C(1) C(2) 124.1(6) yes C(1) C(2) C(3) 118.7(6) yes C(2) C(3) C(4) 118.7(7) yes C(3) C(4) C(5) 119.7(6) yes N C(5) C(4) 122.6(5) yes N C(5) C(6) 115.7(5) yes C(4) C(5) C(6) 121.7(5) yes C(5) C(6) C(7) 177.9(5) yes C(6) C(7) C(8) 177.1(5) yes C(7) C(8) C(9) 177.3(6) yes C(8) C(9) C(10) 176.1(7) yes C(9) C(10) C(11) 106.5(7) yes O C(11) C(10) 106.5(7) yes loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N C(1) 1.327(6) yes N C(5) 1.345(5) yes C(1) C(2) 1.371(7) yes C(2) C(3) 1.357(7) yes C(3) C(4) 1.363(7) yes C(4) C(5) 1.370(6) yes C(5) C(6) 1.436(6) yes C(6) C(7) 1.177(6) yes C(7) C(8) 1.359(8) yes C(8) C(9) 1.154(7) yes C(9) C(10) 1.533(9) yes C(10) C(11) 1.454(8) yes O C(11) 1.495(8) yes