#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003695.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_2003695 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 1454 _journal_page_last 1457 _publ_section_title ; 2,2'-Oxybispyridine and 2,2'-Selenobispyridine ; _chemical_formula_moiety 'C10 H8 N2 Se' _chemical_formula_sum 'C10 H8 N2 Se' _chemical_formula_weight 235.2 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _[local]_cod_cif_authors_sg_H-M P21/a loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '1/2-x,1/2+y,-z' '1/2+x,1/2-y,z' _cell_length_a 12.370(1) _cell_length_b 5.977(1) _cell_length_c 13.909(1) _cell_angle_alpha 90.0 _cell_angle_beta 113.10(1) _cell_angle_gamma 90.0 _cell_volume 945.9(4) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.651 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type 'Copper K\a' _diffrn_radiation_wavelength 1.5418 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 20 _cell_measurement_theta_max 38 _exptl_absorpt_coefficient_mu 5.09 _cell_measurement_temperature 291(1) _exptl_crystal_description prismatic _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.31 _exptl_crystal_size_min 0.26 _exptl_crystal_colour 'pale yellow' _chemical_compound_source ? _diffrn_measurement_device 'Rigaku-AFC diffractometer' _diffrn_measurement_method \w/2\q _exptl_absorpt_correction_type 'Gaussian (Sheldrick, 1976)' _exptl_absorpt_correction_T_min .241 _exptl_absorpt_correction_T_max .404 _diffrn_reflns_number 1656 _reflns_number_total 1585 _reflns_number_observed 1313 _reflns_observed_criterion I>3.5\sI _diffrn_reflns_av_R_equivalents .018 _diffrn_reflns_theta_max 65.0 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number 3 _diffrn_standards_interval_count 50 _diffrn_standards_interval_time ? _diffrn_standards_decay_% <3.4 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs .041 _refine_ls_wR_factor_obs .056 _refine_ls_goodness_of_fit_obs 3.71 _refine_ls_number_reflns 1313 _refine_ls_number_parameters 119 _refine_ls_hydrogen_treatment 'H atoms: see text' _refine_ls_weighting_scheme '1/[\s^2^(F)+0.00015F^2^]' _refine_ls_shift/esd_max .005 _refine_diff_density_max .56 _refine_diff_density_min -.58 _refine_ls_extinction_method 'SHELX76 (Sheldrick, 1976)' _refine_ls_extinction_coef '2.27(7) x 10^-6^' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C ? International_Tables_Vol_IV_Table_2.3.1 .017 .009 H ? International_Tables_Vol_IV_Table_2.3. 0 0 N ? International_Tables_Vol_IV_Table_2.3.1 .029 .018 Se ? Internaltional_Tables_Vol_IV_Table_2.3.1 -0.879 1.139 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv Se1 0.24979(4) 0.16197(7) 0.25696(3) 4.64(2) N1 0.4009(3) 0.0696(5) 0.1652(2) 3.66(7) C2 0.3154(3) -0.0305(5) 0.1832(2) 3.09(7) C3 0.2751(3) -0.2441(6) 0.1488(3) 3.55(8) C4 0.32811(4) -0.3604(6) 0.0947(3) 4.09(9) C5 0.4172(4) -0.2600(7) 0.0740(3) 4.40(10) C6 0.4508(3) -0.0450(7) 0.1113(3) 4.27(10) N1' 0.2435(2) -0.2339(5) 0.3626(2) 3.60(7) C2' 0.1805(3) -0.0520(6) 0.3210(2) 3.28(8) C3' 0.0746(3) -0.0013(7) 0.3251(3) 4.04(8) C4' 0.0296(3) -0.1471(8) 0.3760(3) 4.62(10) C5' 0.0916(4) -0.3413(7) 0.4192(3) 4.65(11) C6' 0.1967(4) -0.3791(7) 0.4095(3) 4.20(9) H3 0.2037 -0.3167 0.1644 3.55 H4 0.3006 -0.5290 0.0684 4.09 H5 0.4595 -0.3404 0.0301 4.40 H6 0.5209 0.0335 0.0958 4.27 H3' 0.0278 0.1493 0.2894 4.04 H4' -0.0530 -0.1117 0.3824 4.62 H5' 0.0581 -0.4595 0.4595 4.65 H6' 0.2437 -0.5322 0.4410 4.20 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Se1 0.0904(4) 0.0038(2) 0.0557(3) 0.0341(3) 0.0017(2) 0.0737(4) N1 0.0547(17) -0.0062(13) 0.0227(13) 0.0384(16) -0.0009(13) 0.0484(15) C2 0.0445(18) 0.0014(14) 0.0141(13) 0.0353(19) 0.0030(13) 0.0361(14) C3 0.0512(20) -0.0063(15) 0.0142(15) 0.0391(19) -0.0012(15) 0.0409(16) C4 0.0653(24) 0.0018(17) 0.0151(17) 0.0407(24) -0.0034(15) 0.0437(22) C5 0.0653(25) 0.0107(19) 0.0280(19) 0.0538(23) -0.0018(18) 0.0527(21) C6 0.0534(21) -0.0007(17) 0.0306(18) 0.0575(26) 0.0013(18) 0.05911(21) N1' 0.0479(16) 0.0065(13) 0.0205(13) 0.0444(17) 0.0038(13) 0.0463(17) C2' 0.0483(19) 0.0040(15) 0.0187(14) 0.0400(20) -0.0011(14) 0.0381(15) C3' 0.0463(19) 0.0031(17) 0.0144(15) 0.0609(23) -0.0033(17) 0.0432(17) C4' 0.0385(18) -0.0043(20) 0.0178(16) 0.0818(32) -0.0093(20) 0.0549(20) C5' 0.0644(25) -0.0196(21) 0.0317(20) 0.0667(29) -0.0052(19) 0.0536(20) C6' 0.0686(24) -0.0001(18) 0.0239(18) 0.0493(22) 0.0041(16) 0.0436(17) _cod_database_code 2003695