#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011727.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_2011727 loop_ _publ_author_name 'Zhang, Junyong' 'Liu, Qin' 'Xu, Yan' 'Zhang, Yong' 'You, Xiaozeng' 'Guo, Zijian' _publ_section_title ; N-(8-Quinolyl)pyridine-2-carboxamide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 109 _journal_page_last 110 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C15 H11 N3 O' _chemical_formula_sum 'C15 H11 N3 O' _chemical_formula_weight 249.27 _chemical_name_systematic ; N-(8-quinolyl)-2-pyridinecarboxamide ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 99.64(2) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 7.677(2) _cell_length_b 7.915(3) _cell_length_c 20.408(5) _cell_measurement_reflns_used 41 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15.12 _cell_measurement_theta_min 5.15 _cell_volume 1222.6(6) _computing_cell_refinement XSCANS _computing_data_collection 'XSCANS (Siemens, 1994)' _computing_data_reduction 'SHELXTL(Sheldrick, 1997)' _computing_publication_material SHELXTL _computing_structure_refinement SHELXTL _computing_structure_solution SHELXTL _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method 2\q/\w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .026 _diffrn_reflns_av_sigmaI/netI .0456 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -1 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 3082 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 25.00 _diffrn_reflns_theta_min 2.02 _diffrn_standards_decay_% 7.12 _diffrn_standards_interval_count 97 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .089 _exptl_absorpt_correction_T_max .965 _exptl_absorpt_correction_T_min .956 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'Thick plate' _exptl_crystal_F_000 520 _exptl_crystal_size_max .50 _exptl_crystal_size_mid .50 _exptl_crystal_size_min .40 _refine_diff_density_max .165 _refine_diff_density_min -.161 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 172 _refine_ls_number_reflns 2149 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all .080 _refine_ls_R_factor_gt .046 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0469P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .122 _reflns_number_gt 1406 _reflns_number_total 2149 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file na1484.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_original_cell_volume 1222.5(6) _cod_database_code 2011727 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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_type_symbol O1 .20798(18) .7992(2) -.01580(7) .0709(5) Uani d . 1 O N1 .6691(2) .7271(2) .01886(8) .0547(5) Uani d . 1 N N2 .4150(2) .8663(2) .07432(7) .0496(4) Uani d . 1 N H2B .5261 .8576 .0893 .060 Uiso calc R 1 H N3 .5875(2) .9591(2) .19282(8) .0569(5) Uani d . 1 N C1 .7989(3) .6621(3) -.00868(11) .0645(6) Uani d . 1 C H1A .9124 .6632 .0159 .077 Uiso calc R 1 H C2 .7751(3) .5928(3) -.07184(12) .0698(7) Uani d . 1 C H2A .8701 .5485 -.0891 .084 Uiso calc R 1 H C3 .6099(3) .5910(3) -.10802(11) .0676(6) Uani d . 1 C H3A .5898 .5450 -.1506 .081 Uiso calc R 1 H C4 .4720(3) .6580(3) -.08092(10) .0590(6) Uani d . 1 C H4A .3576 .6583 -.1048 .071 Uiso calc R 1 H C5 .5076(2) .7247(2) -.01761(9) .0461(5) Uani d . 1 C C6 .3611(3) .7997(3) .01303(9) .0494(5) Uani d . 1 C C7 .3154(2) .9474(2) .11667(9) .0467(5) Uani d . 1 C C8 .1381(2) .9819(3) .10156(10) .0549(5) Uani d . 1 C H8A .0746 .9491 .0607 .066 Uiso calc R 1 H C9 .0517(3) 1.0666(3) .14763(11) .0641(6) Uani d . 1 C H9A -.0689 1.0878 .1368 .077 Uiso calc R 1 H C10 .1402(3) 1.1180(3) .20734(11) .0620(6) Uani d . 1 C H10A .0807 1.1744 .2369 .074 Uiso calc R 1 H C11 .3241(3) 1.0855(3) .22468(10) .0531(5) Uani d . 1 C C12 .4277(3) 1.1372(3) .28501(11) .0667(6) Uani d . 1 C H12A .3759 1.1966 .3161 .080 Uiso calc R 1 H C13 .6033(3) 1.1003(3) .29791(11) .0736(7) Uani d . 1 C H13A .6729 1.1344 .3374 .088 Uiso calc R 1 H C14 .6763(3) 1.0095(3) .25017(10) .0706(7) Uani d . 1 C H14A .7959 .9831 .2597 .085 Uiso calc R 1 H C15 .4114(2) .9977(3) .17963(9) .0469(5) Uani d . 1 C 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 O1 .0489(9) .0973(13) .0616(9) .0062(9) -.0048(7) -.0098(9) N1 .0447(10) .0606(12) .0595(10) .0006(9) .0103(8) -.0011(8) N2 .0430(9) .0589(11) .0458(9) .0045(8) .0045(7) -.0022(8) N3 .0490(10) .0721(13) .0493(10) -.0010(9) .0072(8) -.0012(9) C1 .0493(12) .0711(16) .0744(15) .0034(12) .0143(11) -.0004(13) C2 .0755(16) .0657(16) .0746(15) .0099(13) .0311(13) .0005(13) C3 .0886(17) .0640(15) .0517(13) .0073(14) .0156(12) -.0019(11) C4 .0655(13) .0598(14) .0503(12) .0040(12) .0055(10) -.0007(11) C5 .0513(11) .0434(11) .0440(10) -.0032(10) .0090(9) .0059(9) C6 .0492(12) .0507(12) .0468(11) .0000(10) .0035(9) .0063(10) C7 .0486(11) .0446(12) .0476(10) .0044(10) .0104(9) .0075(9) C8 .0496(12) .0630(14) .0511(11) .0070(11) .0057(9) .0081(11) C9 .0545(12) .0733(16) .0666(14) .0174(12) .0165(11) .0138(12) C10 .0637(14) .0599(15) .0672(14) .0148(12) .0254(12) .0064(11) C11 .0656(13) .0463(12) .0504(11) .0001(11) .0184(10) .0043(10) C12 .0842(17) .0598(15) .0592(13) -.0058(13) .0210(12) -.0062(11) C13 .0789(17) .0851(19) .0557(13) -.0134(15) .0081(12) -.0121(13) C14 .0583(13) .0947(19) .0567(13) -.0092(14) .0039(11) -.0083(13) C15 .0479(11) .0467(12) .0478(11) -.0001(10) .0122(9) .0063(9) 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' O O .0106 .0060 '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 C1 N1 C5 116.9(2) yes C6 N2 C7 129.3(2) yes C14 N3 C15 117.1(2) yes N1 C1 C2 123.8(2) ? C3 C2 C1 118.5(2) ? C2 C3 C4 119.2(2) ? C5 C4 C3 118.5(2) ? N1 C5 C4 123.2(2) ? N1 C5 C6 117.0(2) yes C4 C5 C6 119.8(2) yes O1 C6 N2 124.4(2) yes O1 C6 C5 121.7(2) yes N2 C6 C5 113.9(2) yes C8 C7 N2 125.1(2) ? C8 C7 C15 119.4(2) ? N2 C7 C15 115.5(2) ? C7 C8 C9 120.4(2) ? C10 C9 C8 121.5(2) ? C9 C10 C11 119.9(2) ? C12 C11 C15 116.9(2) ? C12 C11 C10 123.8(2) ? C15 C11 C10 119.2(2) ? C13 C12 C11 120.1(2) ? C12 C13 C14 118.3(2) ? N3 C14 C13 124.5(2) ? N3 C15 C11 123.0(2) ? N3 C15 C7 117.3(2) ? C11 C15 C7 119.7(2) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O1 C6 1.223(2) yes N1 C1 1.327(3) yes N1 C5 1.335(2) yes N2 C6 1.357(2) yes N2 C7 1.401(2) yes N3 C14 1.314(2) yes N3 C15 1.368(2) yes C1 C2 1.384(3) ? C2 C3 1.357(3) ? C3 C4 1.380(3) ? C4 C5 1.380(3) ? C5 C6 1.498(3) yes C7 C8 1.372(3) ? C7 C15 1.427(3) ? C8 C9 1.408(3) ? C9 C10 1.355(3) ? C10 C11 1.420(3) ? C11 C12 1.410(3) ? C11 C15 1.408(3) ? C12 C13 1.361(3) ? C13 C14 1.401(3) ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag N2 H2B N1 1_555 .86 2.21 2.653(2) 112 yes N2 H2B N3 1_555 .86 2.24 2.659(2) 110 yes C4 H4A O1 1_555 .93 2.56 2.833(3) 97 yes C8 H8A O1 1_555 .93 2.33 2.923(3) 121 yes